drugbank_activity_sorted2.csv

,NUMBER,S,NAME,INCHI_KEY,SMILES,ACTIVITY_LABEL,ACTIVITY_PROBABILITY
3064,#3370,S,radicicol,AECPBJMOGBFQDN-YMYQVXQQSA-N,C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)C[C@H]2[C@H](Cl)C(=O)CC(=O)[C@H]2C(=O)O1,1.0,0.934419512749
6030,#6575,S,ethyl 3-[(e)-2-amino-1-cyanoethenyl]-6*7-dichloro-1-methyl-1h-indole-2-carboxylate,CXJCGSPAPOTTSF-UHFFFAOYSA-N,CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C,1.0,0.834817767143
264,#284,S,beclomethasone dipropionate,KUVIULQEHSCUHY-XYWKZLDCSA-N,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,1.0,0.818253099918
3978,#4397,S,halofuginone,LVASCWIMLIKXLA-YSSOQSIOSA-N,O=C(CC1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,1.0,0.812926411629
120,#132,S,alclometasone,FJXOGVLKCZQRDN-PHCHRAKRSA-N,C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,1.0,0.799437403679
6322,#6888,S,tixocortol,YWDBSCORAARPPF-VWUMJDOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CS,1.0,0.799044549465
703,#756,S,loteprednol,YPZVAYHNBBHPTO-MXRBDKCISA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)OCCl,1.0,0.79558968544
5546,#6072,S,(4r)-7-chloro-9-methyl-1-oxo-1*2*4*9-tetrahydrospiro[beta-carboline-3*4'-piperidine]-4-carbonitrile,LPFQFJAOMCGYCP-GFCCVEGCSA-N,Cn1c2c(c3ccc(Cl)cc31)[C@@H](C#N)C1(CCNCC1)NC2=O,1.0,0.782518327236
225,#242,S,megestrol acetate,URXWVWVPMJSAJD-KOORYGTMSA-N,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,0.775311172009
3412,#3767,S,mdl-29951,KNBSYZNKEAWABY-UHFFFAOYSA-N,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,1.0,0.774555981159
1117,#1203,S,cortisone acetate,ITRJWOMZKQRYTA-RFZYENFJSA-N,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,1.0,0.774148583412
1058,#1131,S,retapamulin,STZYTFJPGGDRJD-NHUWBDDWSA-N,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,1.0,0.770215809345
730,#784,S,etacrynic acid,AVOLMBLBETYQHX-UHFFFAOYSA-N,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,1.0,0.751790106297
471,#507,S,triamcinolone,GFNANZIMVAIWHM-OBYCQNJPSA-N,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,1.0,0.751205980778
3954,#4372,S,cyproterone acetate,UWFYSQMTEOIJJG-FDTZYFLXSA-N,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,1.0,0.750758111477
485,#522,S,prednisone,XOFYZVNMUHMLCC-ZPOLXVRWSA-N,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,0.741478323936
529,#574,S,fludrocortisone,AAXVEMMRQDVLJB-BULBTXNYSA-N,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,0.740903437138
4356,#4849,S,d-leucyl-n-(3-chlorobenzyl)-l-prolinamide,FHVBVJXZKNCSLP-CVEARBPZSA-N,CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,1.0,0.740039408207
637,#690,S,pentoxifylline,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.0,0.737354636192
1849,#2006,S,[2-aminomethyl-5-oxo-4-(4-oxo-cyclohexa-2*5-dienylmethyl)-4*5-dihydro-imidazol-1-yl] -acetaldehyde,MONOYMGQJZJGBR-LLVKDONJSA-N,NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O,1.0,0.737142801285
165,#178,S,conjugated equine estrogens,JKKFKPJIXZFSSB-CBZIJGRNSA-N,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,1.0,0.731610357761
784,#839,S,methylprednisolone,VHRSUDSXCMQTMA-PJHHCJLFSA-N,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,1.0,0.730143725872
579,#626,S,hydrocortisone,JYGXADMDTFJGBT-VWUMJDOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,0.729175984859
3776,#4178,S,aldosterone,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,1.0,0.727463066578
690,#743,S,prednisolone,OIGNJSKKLXVSLS-VWUMJDOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,0.727463066578
402,#434,S,desoximetasone,VWVSBHGCDBMOOT-IIEHVVJPSA-N,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,1.0,0.724025845528
604,#654,S,hydrocortamate,FWFVLWGEFDIZMJ-FOMYWIRZSA-N,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,0.716260433197
6233,#6795,S,fluocortolone,GAKMQHDJQHZUTJ-ULHLPKEOSA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,1.0,0.705465912819
201,#216,S,fluorometholone,FAOZLTXFLGPHNG-KNAQIMQKSA-N,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,0.704894065857
4574,#5071,S,5-(4-chloro-5-phenyl-3-thienyl)-1*2*5-thiadiazolidin-3-one 1*1-dioxide,LCPRWBWCEGWNKF-UHFFFAOYSA-N,O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1,1.0,0.697854101658
270,#290,S,griseofulvin,DDUHZTYCFQRHIY-RBHXEPJQSA-N,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0,0.694545805454
454,#490,S,medroxyprogesterone acetate,PSGAAPLEWMOORI-PEINSRQWSA-N,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,0.681388199329
6448,#7052,S,pipamperone,AXKPFOAXAHJUAG-UHFFFAOYSA-N,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,1.0,0.680605769157
4075,#4510,S,anecortave acetate,YUWPMEXLKGOSBF-GACAOOTBSA-N,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,1.0,0.679357767105
3796,#4199,S,(11-beta)-11*21-dihydroxy-pregn-4-ene-3*20-dione,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,1.0,0.673474669456
4316,#4809,S,17-hydroxy-18a-homo-19-nor-17alpha-pregna-4*9*11-trien-3-one,OXHNQTSIKGHVBH-ANULTFPQSA-N,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,1.0,0.671868026257
1134,#1223,S,ciclesonide,LUKZNWIVRBCLON-GXOBDPJESA-N,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,1.0,0.670443892479
133,#145,S,medrysone,GZENKSODFLBBHQ-ILSZZQPISA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,1.0,0.66365903616
4774,#5274,S,(3s)-3-hydroxy-1-methyl-2*3-dihydro-1h-indole-5*6-dione,RPHLQSHHTJORHI-SECBINFHSA-N,CN1C[C@@H](O)C2=CC(=O)C(=O)C=C21,1.0,0.659725546837
586,#634,S,etodolac,NNYBQONXHNTVIJ-UHFFFAOYSA-N,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.0,0.65749591589
167,#180,S,amcinonide,ILKJAFIWWBXGDU-MOGDOJJUSA-N,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1.0,0.648593664169
4188,#4651,S,naxifylline,NJYNSYQBNSDGIQ-RDDCQWBRSA-N,CCCC1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2N(CCC)C1=O,1.0,0.647799134254
5871,#6405,S,(3ar*6r*6as)-6-((s)-((s)-cyclohex-2-enyl)(hydroxy)methyl)-6a-methyl-4-oxo-hexahydro-2h-furo[3*2-c]pyrrole-6-carbaldehyde,YVABESCRHMBHJD-FUQNVFFISA-N,C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=CCCC1,1.0,0.647740960121
945,#1010,S,desoxycorticosterone pivalate,VVOIQBFMTVCINR-WWMZEODYSA-N,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,0.646149158478
5108,#5623,S,(3r*4s*5s*7r*9e*11r*12r)-12-ethyl-4-hydroxy-3*5*7*11-tetramethyloxacyclododec-9-ene-2*8-dione,NZUJVBSYQXETNF-JRKAUPQBSA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C,1.0,0.64214193821
4324,#4817,S,1-[(2r)-2-aminobutanoyl]-n-(3-chlorobenzyl)-l-prolinamide,OTYYXGRJXJFTCD-KGLIPLIRSA-N,CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,1.0,0.641776263714
5004,#5514,S,s-[3-(3*4-dichlorophenyl)-3-oxopropyl]-l-cysteine,WBRMJWLALJKZJY-JTQLQIEISA-N,N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O,1.0,0.639855325222
6475,#7093,S,acetrizoic acid,GNOGSFBXBWBTIG-UHFFFAOYSA-N,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,1.0,0.639426469803
5974,#6517,S,(chloroacetyl)carbamic acid (3r*4s*5s*5r)-5-methoxy-4-[(2r*3r)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester,MSHZHSPISPJWHW-PVDLLORBSA-N,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2,1.0,0.633111774921
2813,#3095,S,(1h-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid,FJAWIBGKKKXXAL-LLVKDONJSA-N,O=C(O)[C@H](NOCCS)c1c[nH]c2ccccc12,1.0,0.63304823637
1653,#1783,S,1-(3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid,FAKRSMQSSFJEIM-BQBZGAKWSA-N,C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O,1.0,0.629074931145
1003,#1073,S,captopril,FAKRSMQSSFJEIM-RQJHMYQMSA-N,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,1.0,0.629074931145
172,#186,S,etonogestrel,GCKFUYQCUCGESZ-BPIQYHPVSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,1.0,0.626638770103
1119,#1205,S,paramethasone,MKPDWECBUAZOHP-AFYJWTTESA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,0.62658816576
4348,#4841,S,(1s*3as*5ar*8as)-1*7*7-trimethyl-1*2*3*3a*5a*6*7*8-octahydrocyclopenta[c]pentalene-4-carboxylic acid,DCFDRCCHOOORSB-JOXOIDLHSA-N,C[C@H]1CC[C@@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@@]123,1.0,0.626067399979
1268,#1359,S,formebolone,AMVODTGMYSRMNP-GNIMZFFESA-N,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C=O)=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C,1.0,0.620096921921
669,#722,S,clocortolone,YMTMADLUXIRMGX-RFPWEZLHSA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,1.0,0.614216983318
4220,#4689,S,methyltestosterone,GCKMFJBGXUYNAG-HLXURNFRSA-N,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,0.612941741943
239,#258,S,levonorgestrel,WWYNJERNGUHSAO-XUDSTZEESA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,0.612941741943
2446,#2676,S,methyltrienolone,CCCIJQPRIXGQOE-XWSJACJDSA-N,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,1.0,0.612941741943
6482,#7100,S,norgestrel,WWYNJERNGUHSAO-UHFFFAOYSA-N,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.0,0.612941741943
557,#602,S,norethisterone,VIKNJXKGJWUCNN-XGXHKTLJSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,0.612941741943
4429,#4923,S,2-chloro-n-[(1r*2r)-1-hydroxy-2*3-dihydro-1h-inden-2-yl]-6h-thieno[2*3-b]pyrrole-5-carboxamide,LRHOLHTVXXSIMG-BXUZGUMPSA-N,O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2cc(Cl)sc2[nH]1,1.0,0.610476851463
6523,#7162,S,dehydrocholic acid,OHXPGWPVLFPUSM-KLRNGDHRSA-N,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C,1.0,0.610020399094
4125,#4580,S,dehydroepiandrosterone sulfate,CZWCKYRVOZZJNM-USOAJAOKSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=O,1.0,0.607559502125
1241,#1332,S,17alpha-methyl-4-hydroxynandrolone,CLNUZOCYKSHICX-FAHHUNKHSA-N,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,0.606249451637
6304,#6869,S,tibolone,WZDGZWOAQTVYBX-XOINTXKNSA-N,C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C,1.0,0.603421986103
4047,#4476,S,ganaxolone,PGTVWKLGGCQMBR-FLBATMFCSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,0.603156328201
156,#169,S,theophylline,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Cn1c(=O)c2[nH]cnc2n(C)c1=O,1.0,0.599525988102
310,#332,S,betamethasone,UREBDLICKHMUKA-DVTGEIKXSA-N,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,0.598832905293
1037,#1109,S,dexamethasone,UREBDLICKHMUKA-CXSFZGCWSA-N,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,0.598832905293
6273,#6836,S,canrenoic acid,PBKZPPIHUVSDNM-WNHSNXHDSA-N,C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O,1.0,0.597958505154
3342,#3687,S,2*5-diaziridin-1-yl-3-(hydroxymethyl)-6-methylcyclohexa-2*5-diene-1*4-dione,JKDLOGLNPDVUCX-UHFFFAOYSA-N,CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O,1.0,0.59755218029
6232,#6794,S,fluprednidene,YVHXHNGGPURVOS-SBTDHBFYSA-N,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,0.594652831554
4260,#4743,S,hydroxyprogesterone caproate,DOMWKUIIPQCAJU-LJHIYBGHSA-N,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,0.593544721603
4096,#4544,S,etiprednol dicloacetate,QAIOVDNCIZSSSF-RFAJLIJZSA-N,CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,0.593240261078
4233,#4705,S,gestodene,SIGSPDASOTUPFS-XUDSTZEESA-N,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,0.592315256596
1687,#1819,S,2-(oxalyl-amino)-4*7-dihydro-5h-thieno[2*3-c]thiopyran-3-carboxylic acid,ZPDVRWNOCOREGF-UHFFFAOYSA-N,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2,1.0,0.590996980667
6270,#6833,S,carbazochrome,XSXCZNVKFKNLPR-UHFFFAOYSA-N,CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21,1.0,0.587860584259
920,#984,S,methyprylon,SIDLZWOQUZRBRU-UHFFFAOYSA-N,CCC1(CC)C(=O)NCC(C)C1=O,1.0,0.587130069733
1895,#2056,S,carbenoxolone,OBZHEBDUNPOCJG-WBXJDKIVSA-N,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,1.0,0.586753249168
2151,#2339,S,5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2*4(1h*3h)-dione,QQHMKNYGKVVGCZ-UHFFFAOYSA-N,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,1.0,0.586284518242
4629,#5126,S,3-cyclohexyl-d-alanyl-n-(3-chlorobenzyl)-l-prolinamide,JGFCNVHEEMBVJG-MOPGFXCFSA-N,N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,1.0,0.586159229279
4678,#5177,S,(4r)-7*8-dichloro-1'*9-dimethyl-1-oxo-1*2*4*9-tetrahydrospiro[beta-carboline-3*4'-piperidine]-4-carbonitrile,XGUIMGJMQKZRGM-LLVKDONJSA-N,CN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@H]2C#N,1.0,0.585968673229
593,#642,S,dolasetron,UKTAZPQNNNJVKR-KJGYPYNMSA-N,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,1.0,0.58554571867
3325,#3668,S,6-deoxyerythronolide b,HQZOLNNEQAKEHT-IBBGRPSASA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,1.0,0.584791123867
6430,#7028,S,caroxazone,KYCBWEZLKCTALM-UHFFFAOYSA-N,NC(=O)CN1Cc2ccccc2OC1=O,1.0,0.584659516811
5901,#6436,S,progesterone-11-alpha-ol-hemisuccinate,JBBNFGYRYNBDIH-DBGGZKJISA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C,1.0,0.583490729332
991,#1061,S,fluoxymesterone,YLRFCQOZQXIBAB-RBZZARIASA-N,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,0.577241718769
2186,#2379,S,4-(2-oxo-hexahydro-thieno[3*4-d]imidazol-4-yl)-butyricacid,AINAXQHKYSZESH-HAFWLYHUSA-N,O=C(O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,1.0,0.573357343674
1106,#1185,S,butethal,STDBAQMTJLUMFW-UHFFFAOYSA-N,CCCCC1(CC)C(=O)NC(=O)NC1=O,1.0,0.573329508305
6387,#6983,S,arotinolol,BHIAIPWSVYSKJS-UHFFFAOYSA-N,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,1.0,0.572467386723
117,#129,S,butabarbital,ZRIHAIZYIMGOAB-UHFFFAOYSA-N,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,1.0,0.568240761757
5832,#6365,S,5*6-dichloro-1-beta-d-ribofuranosyl-1h-benzimidazole,XHSQDZXAVJRBMX-DDHJBXDOSA-N,OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O,1.0,0.568186700344
5288,#5811,S,3-formyl-2-hydroxy-5-methyl-hexanoic acid hydroxyamide,YVDHZNIQWHUORH-BQBZGAKWSA-N,CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO,1.0,0.566000819206
1705,#1840,S,isatin,JXDYKVIHCLTXOP-UHFFFAOYSA-N,O=C1Nc2ccccc2C1=O,1.0,0.565121591091
1263,#1354,S,calusterone,IVFYLRMMHVYGJH-PVPPCFLZSA-N,C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,1.0,0.5650639534
1186,#1275,S,bolasterone,IVFYLRMMHVYGJH-VLOLGRDOSA-N,C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21,1.0,0.5650639534
4384,#4877,S,n-(trans-4-{(1s*2s)-2-amino-3-[(3s)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)-n-methylacetamide,BZFQBRSDORUYAB-YDMUCJKGSA-N,CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1,1.0,0.564574718475
5948,#6490,S,n-[(1s)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide,RDFCSSHDJSZMTQ-ZDUSSCGKSA-N,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,1.0,0.564566075802
5641,#6169,S,methyl [(1e*5r)-5-{(3s)-3-[(2e*4e)-2*5-dimethylocta-2*4-dienoyl]-2*4-dioxo-3*4-dihydro-2h-pyran-6-yl}hexylidene]carbamate,LTDLIPXLSBMTFP-UZLBHIALSA-N,CCC/C(C)=C/C=C(\C)C(=O)[C@@H]1C(=O)C=C([C@H](C)CCC/C=N/C(=O)OC)OC1=O,1.0,0.559307336807
4179,#4641,S,saxagliptin,QGJUIPDUBHWZPV-SGTAVMJGSA-N,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,1.0,0.55863648653
4891,#5394,S,(1s*3s*5s)-2-{(2s)-2-amino-2-[(1r*3s*5r*7s)-3-hydroxytricyclo[3.3.1.1~3*7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile,QGJUIPDUBHWZPV-YQBUGCKMSA-N,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2,1.0,0.55863648653
3777,#4179,S,atpenin a5,OVULNOOPECCZRG-CIUDSAMLSA-N,COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC,1.0,0.558303356171
2114,#2297,S,colforsin,OHCQJHSOBUTRHG-KGGHGJDLSA-N,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C,1.0,0.557950437069
4183,#4646,S,oxymetholone,ICMWWNHDUZJFDW-IYRCEVNGSA-N,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0,0.557409644127
2445,#2675,S,2-(thiomethylene)-4-methylpentanoic acid,GCTDRFXPPSVRRP-ZCFIWIBFSA-N,CC(C)C[C@H](CS)C(=O)O,1.0,0.546977758408
2407,#2631,S,hymenialdisine,QPCBNXNDVYOBIP-WHFBIAKZSA-N,N=C1N=C([C@H]2CCNC(=O)C3=NC(Br)=C[C@H]32)C(=O)N1,1.0,0.54535639286
1115,#1195,S,procaterol,FKNXQNWAXFXVNW-BLLLJJGKSA-N,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,1.0,0.536919653416
6099,#6649,S,l-proline* 1-[(2s)-3-mercapto-2-methyl-1-oxopropyl]-4-(phenylthio)-* 4s,UQWLOWFDKAFKAP-WXHSDQCUSA-N,C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,1.0,0.535975694656
183,#197,S,mitomycin,NWIBSHFKIJFRCO-WUDYKRTCSA-N,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,1.0,0.535753190517
330,#352,S,metharbital,FWJKNZONDWOGMI-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=O)N(C)C1=O,1.0,0.533173680305
1196,#1285,S,barbital,FTOAOBMCPZCFFF-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=O)NC1=O,1.0,0.533173680305
4489,#4984,S,2'*4'-dichloro-4-hydroxy-1*1'-biphenyl-3-carboxylic acid,SKAFZYDMDHPPJM-UHFFFAOYSA-N,O=C(O)c1cc(-c2ccc(Cl)cc2Cl)ccc1O,1.0,0.531226038933
5441,#5966,S,(1s*6br*9as*11r*11br)-9a*11b-dimethyl-1-[(methyloxy)methyl]-3*6*9-trioxo-1*6*6b*7*8*9*9a*10*11*11b-decahydro-3h-furo[4*3*2-de]indeno[4*5-h][2]benzopyran-11-yl acetate,QDLHCMPXEPAAMD-QAIWCSMKSA-N,COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O,1.0,0.53033387661
6335,#6909,S,dienogest,AZFLJNIPTRTECV-FUMNGEBKSA-N,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,1.0,0.523318529129
723,#777,S,rimexolone,QTTRZHGPGKRAFB-OOKHYKNYSA-N,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,0.523046910763
211,#228,S,pimecrolimus,KASDHRXLYQOAKZ-QJBCOTQNSA-N,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1.0,0.52190965414
6521,#7160,S,gestrinone,BJJXHLWLUDYTGC-ANULTFPQSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,1.0,0.521607756615
6533,#7176,S,clobetasone,XXIFVOHLGBURIG-OZCCCYNHSA-N,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,1.0,0.520724534988
3987,#4407,S,vildagliptin,SYOKIDBDQMKNDQ-XWTIBIIYSA-N,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,1.0,0.520501613617
64,#73,S,baclofen,KPYSYYIEGFHWSV-UHFFFAOYSA-N,NCC(CC(=O)O)c1ccc(Cl)cc1,1.0,0.517751097679
5140,#5656,S,(3r)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1*2*3*4-tetrahydroisoquinoline,SBUKSNPHYWXCDG-CYBMUJFWSA-N,O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1,1.0,0.516980648041
798,#855,S,telithromycin,LJVAJPDWBABPEJ-PNUFFHFMSA-N,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,1.0,0.515519320965
1287,#1383,S,imipenem,ZSKVGTPCRGIANV-ZXFLCMHBSA-N,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12,1.0,0.514888346195
4314,#4807,S,n-(3-chlorobenzyl)-1-(4-methylpentanoyl)-l-prolinamide,PQUULPKGCNPPBX-INIZCTEOSA-N,CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,1.0,0.514874875546
2404,#2627,S,carpropamide,RXDMAYSSBPYBFW-PKFCDNJMSA-N,CC[C@]1(C(=O)N[C@@H](C)c2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl,1.0,0.508721351624
676,#729,S,flurandrenolide,POPFMWWJOGLOIF-XWCQMRHXSA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.507950782776
5602,#6129,S,(1s*7s*8s*8ar)-1*2*3*7*8*8a-hexahydro-7-methyl-8-[2-[(2r*4r)-tetrahydro-4-hy droxy-6-oxo-2h-pyran-2-yl]ethyl]-1-naphthalenol,WWSNTLOVYSRDEL-TVKPWXLESA-N,C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]1C[C@@H](O)CC(=O)O1,1.0,0.506780862808
3541,#3913,S,monastrol,LOBCDGHHHHGHFA-LBPRGKRZSA-N,CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1,1.0,0.502116262913
5532,#6058,S,{(2s)-1-[n-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate,ONXGIEJBNQLITK-INIZCTEOSA-N,CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc1cccc(Cl)c1,1.0,0.501287698746
6026,#6571,S,n-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine,OUQVKRKGTAUJQA-UHFFFAOYSA-N,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,0.0,0.497489959002
5678,#6208,S,succinic acid mono-(13-methyl-3-oxo-2*3*6*7*8*9*10*11*12*13*14*15*16*17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) ester,IRQUJNVGEAJGSD-KIEDKLRZSA-N,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)O,0.0,0.494638383389
6399,#6995,S,firocoxib,FULAPETWGIGNMT-UHFFFAOYSA-N,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.0,0.494155615568
1581,#1704,S,gpi-1046,OQAHHWOPVDDWHD-INIZCTEOSA-N,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1,0.0,0.493949145079
3377,#3727,S,degraded cephaloridine,SFVACKBZMIZHCK-ZWNOBZJWSA-N,CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1,0.0,0.493532776833
141,#154,S,carmustine,DLGOEMSEDOSKAD-UHFFFAOYSA-N,O=NN(CCCl)C(=O)NCCCl,0.0,0.492460995913
6392,#6988,S,piracetam,ULGJSQQTCIIHQT-UHFFFAOYSA-N,[NH]C(=O)CN1CCCC1=O,0.0,0.489006668329
3023,#3328,S,6-hydroxy-6-methyl-heptan-3-one,FGPMBONEKHYAHO-UHFFFAOYSA-N,CCC(=O)CCC(C)(C)O,0.0,0.487385779619
542,#587,S,eplerenone,JUKPWJGBANNWMW-VWBFHTRKSA-N,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,0.0,0.485841751099
1054,#1127,S,mitiglinide,WPGGHFDDFPHPOB-BBWFWOEESA-N,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,0.0,0.48184221983
1028,#1098,S,budesonide,VOVIALXJUBGFJZ-KWVAZRHASA-N,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,0.480899780989
3600,#3982,S,alpha-n-dichloroacetyl-p-aminophenylserinol,BFLNGKUCFYKCFZ-RKDXNWHRSA-N,Nc1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0.0,0.480080515146
2385,#2605,S,(south)-methanocarba-thymidine,XRMLXZVSFIBRRJ-PEFMBERDSA-N,Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O,0.0,0.479881435633
5212,#5731,S,(2e)-3-(2*4-dichlorophenyl)-n-hydroxyacrylamide,LHTLDFWBUPYUDR-UHFFFAOYSA-N,O=C(/C=C/c1ccc(Cl)cc1Cl)NO,0.0,0.479773640633
3870,#4279,S,(2r)-2-{(1r)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5*6-dihydro-2h-1*3-thiazine-4-carboxylic acid,QIZKCGBBVPUBJL-ZYHUDNBSSA-N,O=C[C@@H](NC(=O)Cc1cccs1)[C@@H]1N=C(C(=O)O)CCS1,0.0,0.479484975338
1131,#1220,S,clenbuterol,STJMRWALKKWQGH-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0.0,0.478081643581
3572,#3951,S,13-acetylphorbol,SDSVJYOOAPRSDA-RPCQODIISA-N,CC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C,0.0,0.476887106895
1008,#1078,S,levetiracetam,HPHUVLMMVZITSG-LURJTMIESA-N,CC[C@@H](C(N)=O)N1CCCC1=O,0.0,0.470419287682
2042,#2214,S,6-(dihydroxy-isobutyl)-thymine,CLCPDSJUXHDRGX-UHFFFAOYSA-N,Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O,0.0,0.4701846838
564,#610,S,homatropine methylbromide,WKWOJBUWWZTUQV-UHFFFAOYSA-N,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,0.0,0.469050019979
2877,#3169,S,z-pro-prolinal,ORZXYSPOAVJYRU-HOTGVXAUSA-N,O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,0.0,0.467332243919
6021,#6566,S,1-methyl ethyl 1-chloro-5-[[(5*6dihydro-2-methyl-1*4-oxathiin-3-yl)carbonyl]amino]benzoate,FMQGUMRNTBJHEA-UHFFFAOYSA-N,CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1,0.0,0.459592431784
4888,#5390,S,3-amino-3-benzyl-9-carboxamide[4.3.0]bicyclo-1*6-diazanonan-2-one,JVDDTUQPPBUQDD-DZGCQCFKSA-N,N[C@@]1(Cc2ccccc2)CCN2CC[C@@H](C=O)N2C1=O,0.0,0.457164376974
4811,#5311,S,n'-((2s*3r)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl)-n-3-chlorobenzoyl hydrazide,BYBVYIPUGPZRSX-OLZOCXBDSA-N,CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1,0.0,0.456727802753
715,#769,S,omapatrilat,LVRLSYPNFFBYCZ-VGWMRTNUSA-N,O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1,0.0,0.453127890825
4239,#4712,S,ketobemidone,ALFGKMXHOUSVAD-UHFFFAOYSA-N,CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,0.0,0.452353835106
1136,#1225,S,theobromine,YAPQBXQYLJRXSA-UHFFFAOYSA-N,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.0,0.450920522213
5533,#6059,S,(5e)-14-chloro-15*17-dihydroxy-4*7*8*9*10*11-hexahydro-2-benzoxacyclopentadecine-1*12(3h*13h)-dione,VZTAZMSAAIUZJV-UHFFFAOYSA-N,O=C1CCCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,0.0,0.450605928898
4508,#5003,S,2-chloro-n-[(3r)-2-oxo-1*2*3*4-tetrahydroquinolin-3-yl]-6h-thieno[2*3-b]pyrrole-5-carboxamide,LJAHIGGEXIWVJG-LLVKDONJSA-N,O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1,0.0,0.449909776449
5365,#5889,S,(e)-imidacloprid,YWTYJOPNNQFBPC-UHFFFAOYSA-N,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,0.0,0.449663728476
5857,#6391,S,diethyl propane-1*3-diylbiscarbamate,BWWHOVJFNMPUKF-UHFFFAOYSA-N,CCOC(=O)NCCCNC(=O)OCC,0.0,0.44947886467
1594,#1719,S,n-{3-[(7ar*12as*12bs)-7-oxo-1*3*4*6*7*7a*12a*12b-octahydroindolo[2*3-a]quinolizin-12(2h)-yl]propyl}propane-2-sulfonamide,LICJTIDRHJECTD-SFHVURJKSA-N,CC(C)S(=O)(=O)NCCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@@H]21,0.0,0.449157863855
799,#856,S,ethinyl estradiol,BFPYWIDHMRZLRN-SLHNCBLASA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,0.0,0.44669392705
486,#523,S,clofibrate,KNHUKKLJHYUCFP-UHFFFAOYSA-N,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0.0,0.446349799633
6480,#7098,S,dexpanthenol,SNPLKNRPJHDVJA-ZETCQYMHSA-N,CC(C)(CO)[C@@H](O)C(=O)NCCCO,0.0,0.446290373802
6336,#6910,S,medrogestone,HCFSGRMEEXUOSS-JXEXPEPMSA-N,CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.446129381657
969,#1037,S,chloroprocaine,VDANGULDQQJODZ-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,0.0,0.444730311632
931,#996,S,gliclazide,BOVGTQGAOIONJV-BETUJISGSA-N,Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1,0.0,0.444502621889
599,#649,S,mometasone,QLIIKPVHVRXHRI-CXSFZGCWSA-N,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,0.0,0.443202316761
5287,#5810,S,(2s) n-acetyl-l-alanyl-alphal-phenylalanyl-chloroethylketone,WABWAIGLGFELMI-FZMZJTMJSA-N,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl,0.0,0.440964370966
4831,#5331,S,2-[(cyclopropylcarbonyl)amino]-4*5*6*7-tetrahydro-1-benzothiophene-3-carboxamide,VATFNEMGBRWLHI-UHFFFAOYSA-N,NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,0.0,0.440699994564
2410,#2634,S,2-thiomethyl-3-phenylpropanoic acid,ZUEBVBPVXLQMQR-SECBINFHSA-N,O=C(O)[C@@H](CS)Cc1ccccc1,0.0,0.440521508455
4002,#4422,S,becocalcidiol,QSLUXQQUPXBIHH-CAWPOHQPSA-N,C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC)C[C@H]1O,0.0,0.439924746752
4971,#5480,S,9*9*9-trifluoro-8-oxo-n-phenylnonanamide,KRCXZGYVOZSCSF-UHFFFAOYSA-N,O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1,0.0,0.43900001049
6138,#6689,S,bupranolol,HQIRNZOQPUAHHV-UHFFFAOYSA-N,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,0.0,0.438486635685
1104,#1183,S,amobarbital,VIROVYVQCGLCII-UHFFFAOYSA-N,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,0.0,0.438380777836
1661,#1791,S,isoluminol,HUDPLKWXRLNSPC-UHFFFAOYSA-N,Nc1ccc2c(=O)[nH][nH]c(=O)c2c1,0.0,0.438350111246
3943,#4361,S,zomepirac,ZXVNMYWKKDOREA-UHFFFAOYSA-N,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0.0,0.437618196011
2030,#2202,S,1-(2-ethanone)-2-hydroxy-2-(1-amino-2-methyl-2-ethanol)-4-(2-dimethyl)ethane-imidazoline-5-one&chromophore (thr-leu-gly),WOCXRZLDLXIZRL-MKPLZMMCSA-N,CC(C)CC1=N[C@](O)([C@H](N)[C@H](C)O)N(CC=O)C1=O,0.0,0.437116384506
928,#993,S,atovaquone,KUCQYCKVKVOKAY-CTYIDZIISA-N,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,0.0,0.4345934093
614,#664,S,nalidixic acid,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0.0,0.433499991894
694,#747,S,tacrolimus,QJJXYPPXXYFBGM-CLAWHKJSSA-N,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0,0.429961979389
6439,#7039,S,doxofylline,HWXIGFIVGWUZAO-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0.0,0.42939221859
6440,#7040,S,artesunate,FIHJKUPKCHIPAT-AHIGJZGOSA-N,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,0.0,0.427174597979
1938,#2104,S,2'-deoxyinosine,VGONTNSXDCQUGY-RRKCRQDMSA-N,O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0,0.427114009857
5988,#6531,S,trazeolide,YUTXECPABXNXPU-DJJJIMSYSA-N,Cc1cc2c(cc1C(=O)CCC(=O)O)[C@@H](C(C)C)[C@H](C)C2(C)C,0.0,0.423209160566
231,#248,S,aminoglutethimide,ROBVIMPUHSLWNV-UHFFFAOYSA-N,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.0,0.422349512577
6370,#6966,S,lortalamine,MJRPHRMGEKCADU-UHFFFAOYSA-N,CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1,0.0,0.42190682888
182,#196,S,desogestrel,RPLCPCMSCLEKRS-BPIQYHPVSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,0.0,0.420441716909
3382,#3732,S,6-hydroxypropylthymine,OIEJBPVNLZZLGQ-UHFFFAOYSA-N,Cc1c(CCCO)[nH]c(=O)[nH]c1=O,0.0,0.420079350471
4783,#5283,S,1*6*7*8*9*11a*12*13*14*14a-decahydro-1*13-dihydroxy-6-methyl-4h-cyclopent[f]oxacyclotridecin-4-one,KQNZDYYTLMIZCT-XPABHHOTSA-N,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1,0.0,0.419042617083
1121,#1208,S,yohimbine,BLGXFZZNTVWLAY-SCYLSFHTSA-N,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,0.418757200241
6221,#6783,S,hydroxydione,USPYDUPOCUYHQL-VEVMSBRDSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,0.0,0.418711096048
850,#912,S,cerulenin,GVEZIHKRYBHEFX-GHMZBOCLSA-N,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,0.0,0.418512254953
4379,#4872,S,(1r)-3-chloro-1-phenylpropan-1-ol,JZFUHAGLMZWKTF-SECBINFHSA-N,O[C@H](CCCl)c1ccccc1,0.0,0.417091965675
623,#675,S,uracil mustard,IDPUKCWIGUEADI-UHFFFAOYSA-N,O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,0.0,0.416978389025
4767,#5267,S,alpha-(2*6-dichlorophenyl)-alpha-(2-acetyl-5-methylanilino)acetamide,CJPLEFFCVDQQFZ-INIZCTEOSA-N,CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl,0.0,0.41629421711
5125,#5641,S,3-(4-nitro-phenoxy)-propan-1-ol,XHRNQMMJGWBTBU-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(OCCCO)cc1,0.0,0.416043460369
941,#1006,S,prednicarbate,FNPXMHRZILFCKX-KAJVQRHHSA-N,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,0.415655404329
4399,#4892,S,2-(cycloheptylmethyl)-1*1-dioxido-1-benzothiophen-6-yl sulfamate,BIASYWBGUYOWJR-UHFFFAOYSA-N,NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2,0.0,0.415170371532
5244,#5764,S,1-(3*5-dichlorophenyl)-5-methyl-1h-1*2*4-triazole-3-carboxylic acid,CZTNDZALWLHXBA-UHFFFAOYSA-N,Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1,0.0,0.414509683847
5875,#6409,S,(21s)-1aza-4*4-dimethyl-6*19-dioxa-2*3*7*20-tetraoxobicyclo[19.4.0] pentacosane,VUCSBBBCFXBFFY-IBGZPJMESA-N,CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O,0.0,0.411691904068
1159,#1248,S,glutethimide,JMBQKKAJIKAWKF-UHFFFAOYSA-N,CCC1(c2ccccc2)CCC(=O)NC1=O,0.0,0.41002613306
835,#897,S,guanfacine,INJOMKTZOLKMBF-UHFFFAOYSA-N,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,0.0,0.408066004515
5650,#6179,S,2-(2-chloro-4-fluorophenoxy)-2-methyl-n-[(1r*2s*3s*5s*7s)-5-(methylsulfonyl)-2-adamantyl]propanamide,ULLPKOZNMAWTIP-JGSHYQHOSA-N,CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2,0.0,0.407337874174
3607,#3990,S,2-amino-4-mercapto-butyric acid,FFFHZYDWPBMWHY-VKHMYHEASA-N,N[C@@H](CCS)C(=O)O,0.0,0.406430482864
4250,#4729,S,bendamustine,YTKUWDBFDASYHO-UHFFFAOYSA-N,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.0,0.404072463512
5339,#5863,S,3-isobutyl-1-methyl-7h-xanthine,APIXJSLKIYYUKG-UHFFFAOYSA-N,CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21,0.0,0.403599381447
2505,#2742,S,3-methoxybenzamide,VKPLPDIMEREJJF-UHFFFAOYSA-N,COc1cccc(C(N)=O)c1,0.0,0.402139306068
5170,#5689,S,5-fluoroindole propanol phosphate,YVYGGBFCYXRNKM-UHFFFAOYSA-N,O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12,0.0,0.401257842779
3006,#3311,S,n-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide,OGKYMFFYOWUTKV-UHFFFAOYSA-N,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,0.0,0.400273323059
655,#708,S,enprofylline,SIQPXVQCUCHWDI-UHFFFAOYSA-N,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0.0,0.399411976337
63,#72,S,flunisolide,XSFJVAJPIHIPKU-XWCQMRHXSA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,0.398864239454
329,#351,S,methylscopolamine bromide,LZCOQTDXKCNBEE-SSOILNFBSA-N,C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12,0.0,0.398117303848
5082,#5597,S,o*o-diethyl hydrogen thiophosphate,PKUWKAXTAVNIJR-UHFFFAOYSA-N,CCOP(O)(=S)OCC,0.0,0.397976368666
4570,#5067,S,4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid,MVDWLRCTJUXCCB-UHFFFAOYSA-N,O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br,0.0,0.397613793612
5866,#6400,S,5-alpha-pregnane-3-beta-ol-hemisuccinate,UVTGFMKBPVLATL-DSOJQRAMSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.397574037313
686,#739,S,chlorphenesin,MXOAEAUPQDYUQM-UHFFFAOYSA-N,OCC(O)COc1ccc(Cl)cc1,0.0,0.396513968706
1060,#1133,S,desonide,WBGKWQHBNHJJPZ-LECWWXJVSA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,0.396473914385
4646,#5144,S,(8e*10s*12z)-10-hydroxy-6-oxooctadeca-8*12-dienoic acid,OJFOOCZBVPQYRS-INIZCTEOSA-N,CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)O,0.0,0.395976513624
3177,#3496,S,n-[2-(1-formyl-2-methyl-propyl)-1-(4-piperidin-1-yl-but-2-enoyl)-pyrrolidin-3-yl]-methanesulfonamide,BSBJWRKWANAVRQ-SCTDSRPQSA-N,CC(C)[C@H](C=O)[C@H]1[C@H](NS(C)(=O)=O)CCN1C(=O)/C=C/CN1CCCCC1,0.0,0.395918548107
901,#965,S,iloprost,HIFJCPQKFCZDDL-XZCJVGAVSA-N,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,0.0,0.395808547735
5661,#6190,S,cyclohexyl-norstatine,GSYSEQUYQXPNHH-NWDGAFQWSA-N,CC(C)OC(=O)[C@H](O)[C@@H](N)CC1CCCCC1,0.0,0.394732356071
5100,#5615,S,2*5-dichloro-n-(3*5-dibromo-4-hydroxyphenyl)benzamide,IFLWCZRMFPKYBN-UHFFFAOYSA-N,O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Cl)ccc1Cl,0.0,0.394523948431
2736,#3004,S,2-iminobiotin,WWVANQJRLPIHNS-ZKWXMUAHSA-N,N=C1N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]2N1,0.0,0.393186748028
2753,#3022,S,3*5-diiodotyrosine,NYPYHUZRZVSYKL-ZETCQYMHSA-N,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0.0,0.39138674736
5968,#6511,S,thiorphan,LJJKNPQAGWVLDQ-SNVBAGLBSA-N,O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1,0.0,0.391221672297
1567,#1689,S,3-{[(1r)-1-benzyl-2-sulfanylethyl]amino}-3-oxopropanoic acid,REPVVNYZORKKPQ-SNVBAGLBSA-N,O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1,0.0,0.391221672297
4087,#4526,S,k101,RZXLPPRPEOUENN-UHFFFAOYSA-N,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.391193002462
5156,#5673,S,(9as)-4-bromo-9a-butyl-7-hydroxy-1*2*9*9a-tetrahydro-3h-fluoren-3-one,FTEBGBCQCYMDPH-KRWDZBQOSA-N,CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2,0.0,0.390527814627
861,#924,S,lubiprostone,WGFOBBZOWHGYQH-MXHNKVEKSA-N,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,0.0,0.38946262002
4762,#5262,S,(2-acetyl-5-methylanilino)(2*6-dibromophenyl)acetamide,FELUFXCUIYHAPB-INIZCTEOSA-N,CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Br)cccc1Br,0.0,0.387907356024
1348,#1445,S,trans-o-hydroxy-alpha-methyl cinnamate,HGNFDPZASRDVLL-SSDOTTSWSA-N,C[C@H](Cc1ccccc1O)C(=O)O,0.0,0.387846529484
6207,#6768,S,letosteine,IKOCLISPVJZJEA-UHFFFAOYSA-N,CCOC(=O)CSCCC1NC(C(=O)O)CS1,0.0,0.387610882521
169,#183,S,chlorambucil,JCKYGMPEJWAADB-UHFFFAOYSA-N,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0.0,0.387101858854
5044,#5555,S,5-(2-chlorophenyl)-1*3*4-thiadiazole-2-sulfonamide,PZVGOWIIHCUHAO-UHFFFAOYSA-N,NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1,0.0,0.383951097727
1974,#2140,S,ethyl oxo(piperidin-1-yl)acetate,ASBDXHCMVYVJQQ-UHFFFAOYSA-N,CCOC(=O)C(=O)N1CCCCC1,0.0,0.382382631302
4616,#5113,S,(5e*13e)-11-hydroxy-9*15-dioxoprosta-5*13-dien-1-oic acid,YRTJDWROBKPZNV-JENIJYKNSA-N,CCCCCC(=O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)O)C(=O)C[C@H]1O,0.0,0.38220757246
5693,#6223,S,n-3-oxo-dodecanoyl-l-homoserine lactone,PHSRRHGYXQCRPU-AWEZNQCLSA-N,CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,0.0,0.382080376148
4552,#5049,S,n-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine,FUMNLXHPILGSLC-UHFFFAOYSA-N,O=C(O)CNC(=O)c1ncc2c(I)cccc2c1O,0.0,0.380386531353
6001,#6545,S,1-(2*5-dideoxy-5-pyrrolidin-1-yl-beta-l-erythro-pentofuranosyl)-5-methylpyrimidine-2*4(1h*3h)-dione,XUSBTLVYPZUOAW-WOPDTQHZSA-N,Cc1cn([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O2)c(=O)[nH]c1=O,0.0,0.37930136919
5942,#6483,S,5'-deoxy-5'-piperidin-1-ylthymidine,GMOUOGHZJCSNOZ-YNEHKIRRSA-N,Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)c(=O)[nH]c1=O,0.0,0.379158943892
4722,#5221,S,2-chloro-4-[(7r*7as)-7-hydroxy-1*3-dioxotetrahydro-1h-pyrrolo[1*2-c]imidazol-2(3h)-yl]-3-methylbenzonitrile,KEJORAMIZFOODM-PWSUYJOCSA-N,Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl,0.0,0.378139317036
5015,#5526,S,n-hexanoyl-l-homocysteine,HAUWXQBEWNVHPD-QMMMGPOBSA-N,CCCCCC(=O)N[C@@H](CCS)C(=O)O,0.0,0.377671688795
816,#877,S,frovatriptan,XPSQPHWEGNHMSK-SECBINFHSA-N,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,0.0,0.376270443201
3823,#4229,S,ecgonine methyl ester,QIQNNBXHAYSQRY-UYXSQOIJSA-N,COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C,0.0,0.376191824675
3970,#4389,S,tirapazamine,ORYDPOVDJJZGHQ-UHFFFAOYSA-N,Nc1n[n+]([O-])c2ccccc2[n+]1[O-],0.0,0.376011580229
4805,#5305,S,(3z*5s*6r*7s*8r*8as)-3-(octylimino)hexahydro[1*3]thiazolo[3*4-a]pyridine-5*6*7*8-tetrol,HXWFEIXEWVGTGU-RGDJUOJXSA-N,CCCCCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12,0.0,0.375375539064
230,#247,S,chlorzoxazone,TZFWDZFKRBELIQ-UHFFFAOYSA-N,O=c1[nH]c2cc(Cl)ccc2o1,0.0,0.374619543552
2999,#3303,S,2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoic acid,LFMOJNDZFCHHPV-SSDOTTSWSA-N,CC(C)C[C@H](CN(O)C=O)C(=O)O,0.0,0.370644032955
2557,#2802,S,6-[5-(2-oxo-hexahydro-thieno[3*4-d]imidazol-4-yl)-pentanoylamino]-hexanoic acid,CMUGHZFPFWNUQT-HUBLWGQQSA-N,O=C(O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,0.368242681026
4480,#4975,S,2-(cyclohexylamino)benzoic acid,JSXMFCCPQQJLCR-UHFFFAOYSA-N,O=C(O)c1ccccc1NC1CCCCC1,0.0,0.368074506521
999,#1069,S,acebutolol,GOEMGAFJFRBGGG-UHFFFAOYSA-N,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,0.0,0.367717862129
4819,#5319,S,3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenyl-1h-indole-4*7-dione,RQFCSAVLOHDQNB-ZIFPNCEFSA-N,C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O,0.0,0.366852730513
2453,#2685,S,9r*13r-opda,PMTMAFAPLCGXGK-CVEARBPZSA-N,CC/C=C/C[C@@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)O,0.0,0.366665273905
5463,#5988,S,3-oxo-octanoic acid (2-oxo-tetrahydro-furan-3-yl)-amide,FXCMGCFNLNFLSH-JTQLQIEISA-N,CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,0.0,0.366095036268
4134,#4590,S,ppi-2458,QBDVVYNLLXGUGN-XGTBZJOHSA-N,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2,0.0,0.366050124168
3651,#4042,S,4-nitro-inden-1-one,UUNZJPCKMDLQPO-UHFFFAOYSA-N,O=C1C=Cc2c1cccc2[N+](=O)[O-],0.0,0.363872259855
259,#279,S,carbimazole,CFOYWRHIYXMDOT-UHFFFAOYSA-N,CCOC(=O)n1ccn(C)c1=S,0.0,0.36351108551
5713,#6244,S,(5z)-13-chloro-14*16-dihydroxy-3*4*7*8*9*10-hexahydro-1h-2-benzoxacyclotetradecine-1*11(12h)-dione,YUZYDHRGGDTZLG-UHFFFAOYSA-N,O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,0.0,0.360691428185
5604,#6131,S,1-(1-hydroxy-2*2*6*6-tetramethylpiperidin-4-yl)pyrrolidine-2*5-dione,ZHMZILPINCAHPK-UHFFFAOYSA-N,CC1(C)CC(N2C(=O)CCC2=O)CC(C)(C)N1O,0.0,0.359257489443
4658,#5157,S,(3s)-n-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide,RJWMDETWDDESBP-ZDUSSCGKSA-N,Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1,0.0,0.358885258436
4530,#5027,S,(3s)-n-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide,NJNMAZNXKKBTPS-ZDUSSCGKSA-N,Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1,0.0,0.358885258436
1158,#1247,S,alfacalcidol,OFHCOWSQAMBJIW-HBHUAMBYSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O,0.0,0.358705669641
6171,#6724,S,eribulin,UFNVPOGXISZXJD-WVMZDRIUSA-N,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC,0.0,0.356909245253
5049,#5560,S,3*5 dibromotyrosine,COESHZUDRKCEPA-ZETCQYMHSA-N,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,0.0,0.356005996466
4647,#5145,S,(8r*9z*12z)-8-hydroxy-6-oxooctadeca-9*12-dienoic acid,MLHUENSFQCPBQH-INIZCTEOSA-N,CCCCC/C=C\C/C=C\[C@H](O)CC(=O)CCCCC(=O)O,0.0,0.355877310038
6094,#6643,S,(2s)-2-(4-chlorophenoxy)-3-phenylpropanoic acid,CPBLTMSKPQDJPW-AWEZNQCLSA-N,O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1,0.0,0.353842079639
4327,#4820,S,(1z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate,HEBDCWKDNSCZMW-UHFFFAOYSA-N,CCCC(=O)/C(O)=C/OP(=O)(O)O,0.0,0.353301286697
1761,#1902,S,hydroxy-phenyl-acetic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester,ZTVIKZXZYLEVOL-CBBWQLFWSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2,0.0,0.352291703224
3791,#4193,S,dibromothymoquinone,GHHZELQYJPWSMG-UHFFFAOYSA-N,CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O,0.0,0.35194593668
1422,#1529,S,3*4-dihydroxy-1-methylquinolin-2(1h)-one,BDLJEQMXDNMETQ-UHFFFAOYSA-N,Cn1c(=O)c(O)c(O)c2ccccc21,0.0,0.350823014975
3255,#3590,S,2*6-diamino-hexanoic acid amide,HKXLAGBDJVHRQG-YFKPBYRVSA-N,NCCCC[C@H](N)C(N)=O,0.0,0.349677234888
206,#223,S,ipratropium bromide,OEXHQOGQTVQTAT-JRNQLAHRSA-N,CC(C)[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,0.349469959736
6259,#6821,S,cyclopentamine,JWAHBTQSSMYISL-MHTWAQMVSA-N,CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C,0.0,0.349454313517
5692,#6222,S,3-oxo-n-[(3s)-2-oxopyrrolidin-3-yl]dodecanamide,VEYZCVBECUYIJZ-AWEZNQCLSA-N,CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O,0.0,0.348709762096
1501,#1615,S,3*4-dihydrouracil,OIVLITBTBDPEFK-UHFFFAOYSA-N,O=C1CCNC(=O)N1,0.0,0.347235262394
4108,#4560,S,epicept np-1,FKZUPMCBVURANR-UHFFFAOYSA-N,Cc1ccc(NCCCN)c([N+](=O)[O-])c1,0.0,0.346915751696
6028,#6573,S,ubiquinone-1,SOECUQMRSRVZQQ-UHFFFAOYSA-N,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,0.0,0.34672960639
4112,#4565,S,telaprevir,BBAWEDCPNXPBQM-GDEBMMAJSA-N,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,0.0,0.345937877893
584,#632,S,scopolamine,STECJAGHUSJQJN-FWXGHANASA-N,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.345569252968
4038,#4466,S,ingenol mebutate,VDJHFHXMUKFKET-IYACTCEOSA-N,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,0.0,0.344826936722
830,#892,S,clobetasol propionate,CBGUOGMQLZIXBE-XGQKBEPLSA-N,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,0.344398230314
6393,#6989,S,limaprost,OJZYRQPMEIEQFC-HMPZBHLVSA-N,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,0.0,0.344246596098
5216,#5736,S,(2s)-2-[(3ar*4r*7s*7as)-1*3-dioxooctahydro-2h-4*7-methanoisoindol-2-yl]propanoic acid,REFMTLIXGKZVDF-VRGHQRLXSA-N,C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O,0.0,0.343483358622
1951,#2117,S,3-hydroxymethyl-5-aziridinyl-1methyl-2-[1h-indole-4*7-dione]-propanol,JCCDRCRHGKFTQS-UHFFFAOYSA-N,Cn1c(CCCO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O,0.0,0.342617809772
3946,#4364,S,ticrynafen,AGHANLSBXUWXTB-UHFFFAOYSA-N,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0.0,0.340389072895
1450,#1559,S,sp-adenosine-3'*5'-cyclic-monophosphorothioate,SMPNJFHAPJOHPP-BTQOAJACSA-N,Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@](O)(=S)O[C@@H]2[C@@H]1O,0.0,0.340224444866
6524,#7163,S,candoxatrilat,ACZWIDANLCXHBM-HRCADAONSA-N,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O,0.0,0.339981913567
5664,#6193,S,(5z)-12-chloro-13*15-dihydroxy-4*7*8*9-tetrahydro-2-benzoxacyclotridecine-1*10(3h*11h)-dione,AQKZYZQONWDDLS-UHFFFAOYSA-N,O=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,0.0,0.339696615934
5209,#5728,S,gibberellin a4,RSQSQJNRHICNNH-NFMPGMCNSA-N,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0.0,0.338436305523
5260,#5781,S,6-chloro-4-(cyclohexylsulfinyl)-3-propylquinolin-2(1h)-one,QRBUGQMJMFAHKS-QHCPKHFHSA-N,CCCc1c([S@@](=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,0.0,0.337616533041
4808,#5308,S,anisomycin,YKJYKKNCCRKFSL-RDBSUJKOSA-N,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,0.0,0.33695563674
810,#869,S,exemestane,BFYIZQONLCFLEV-DAELLWKTSA-N,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,0.0,0.336664050817
1222,#1313,S,clostebol,KCZCIYZKSLLNNH-FBPKJDBXSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.336036980152
4591,#5088,S,4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5h)-one,AZXKZZMGLACNIJ-UHFFFAOYSA-N,Cc1cc(C2=NC(=O)N=C(c3ccccc3)C2)ccc1O,0.0,0.3358078897
5962,#6505,S,testosterone hemisuccinate,CJQNBXFUHQZFOE-VYAQIDIUSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O,0.0,0.331226438284
1353,#1451,S,nanaomycin d,XUWPJKDMEZSVTP-UOSCCXBLSA-N,C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O,0.0,0.331108361483
82,#93,S,caffeine,RYYVLZVUVIJVGH-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,0.330929249525
472,#508,S,oxandrolone,QSLJIVKCVHQPLV-PEMPUTJUSA-N,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.0,0.330637931824
5768,#6299,S,methylamino-phenylalanyl-leucyl-hydroxamic acid,MOPRTFSMCQNUCT-CABCVRRESA-N,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,0.32792288065
5541,#6067,S,(s)-2-(mercaptomethyl)-5-phenylpentanoic acid,HEPZYEZEUMVYDV-LLVKDONJSA-N,O=C(O)[C@@H](CS)CCCc1ccccc1,0.0,0.32782638073
6020,#6565,S,1-methyl ethyl 2-chloro-5-[[[(1-methylethoxy)thiooxo]methyl]amino]-benzoate,AXTNFJKQZPETJA-UHFFFAOYSA-N,CC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl,0.0,0.327758580446
857,#920,S,melphalan,SGDBTWWWUNNDEQ-LBPRGKRZSA-N,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.0,0.326926231384
4970,#5478,S,2-chloro-4-ethylamino-6-(s(-)-2'-cyano-4-butylamino)-1*3*5-triazine,IUCVBFHDSFSEIK-JTQLQIEISA-N,CCNc1nc(Cl)nc(N[C@](C)(C#N)CC)n1,0.0,0.326849430799
2616,#2870,S,4-aminohydrocinnamic acid,WXOHKMNWMKZMND-UHFFFAOYSA-N,Nc1ccc(CCC(=O)O)cc1,0.0,0.326798021793
1674,#1805,S,(5e*13e)-9*15-dihydroxy-11-oxoprosta-5*13-dien-1-oicacid,BHMBVRSPMRCCGG-MLHJIOFPSA-N,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.326797008514
744,#798,S,dinoprostone,XEYBRNLFEZDVAW-DODZYUBVSA-N,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.326797008514
1044,#1116,S,gemfibrozil,HEMJJKBWTPKOJG-UHFFFAOYSA-N,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0.0,0.326132953167
6267,#6830,S,articaine,QTGIAADRBBLJGA-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,0.0,0.325280308723
407,#439,S,pentostatin,FPVKHBSQESCIEP-JQCXWYLXSA-N,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O,0.0,0.3241071105
1867,#2026,S,arginineamide,ULEBESPCVWBNIF-BYPYZUCNSA-N,N=C(N)NCCC[C@H](N)C(N)=O,0.0,0.32371494174
1002,#1072,S,estramustine,FRPJXPJMRWBBIH-RBRWEJTLSA-N,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,0.323511183262
5099,#5614,S,n-(3*5-dibromo-4-hydroxyphenyl)-2*6-dimethylbenzamide,IFECSMFQARKPSU-UHFFFAOYSA-N,Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1,0.0,0.323399633169
5921,#6462,S,(5r)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1*3-thiazol-4-one,HBYVUUWMCCSRBI-MRVPVSSYSA-N,O=C1N=C(S)S[C@@H]1Cc1ccc(C(F)(F)F)cc1,0.0,0.322504162788
2686,#2947,S,1-methyl-3-oxo-1*3-dihydro-benzo[c]isothiazole-5-sulfonic acid amide,DFPYCCVFXMWMJM-UHFFFAOYSA-N,Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,0.0,0.322051167488
3231,#3558,S,l-thiocitrulline,BKGWACHYAMTLAF-BYPYZUCNSA-N,N=C(S)NCCC[C@H](N)C(=O)O,0.0,0.31887242198
4012,#4434,S,renzapride,YFUAYKVMQVBSNG-UHFFFAOYSA-N,COc1c(C(=O)NC2CCN3CCCC2C3)ccc(N)c1Cl,0.0,0.318497657776
146,#159,S,cefmenoxime,HJJDBAOLQAWBMH-NOZJJQNGSA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,0.0,0.31821835041
652,#705,S,carprofen,PUXBGTOOZJQSKH-UHFFFAOYSA-N,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0.0,0.317183315754
4733,#5233,S,3-(carboxymethoxy)thieno[2*3-b]pyridine-2-carboxylic acid,JGZSWLHKOMFYHS-UHFFFAOYSA-N,O=C(O)COc1c(C(=O)O)sc2ncccc12,0.0,0.316238343716
1027,#1097,S,ketamine,YQEZLKZALYSWHR-UHFFFAOYSA-N,CNC1(c2ccccc2Cl)CCCCC1=O,0.0,0.316017389297
425,#459,S,atropine,RKUNBYITZUJHSG-SPUOUPEWSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,0.315968453884
292,#313,S,hyoscyamine,RKUNBYITZUJHSG-FXUDXRNXSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2,0.0,0.315968453884
1043,#1115,S,epoprostenol,KAQKFAOMNZTLHT-IJCBKZNRSA-N,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2OC(=CCCCC(=O)O)C[C@@H]21,0.0,0.315378189087
2698,#2961,S,l-leucyl-hydroxylamine,UJJHPFLWSVFLBE-YFKPBYRVSA-N,CC(C)C[C@H](N)C(=O)NO,0.0,0.314767867327
5196,#5715,S,3*8-dibromo-7-hydroxy-4-methyl-2h-chromen-2-one,MSOLROYRAHCJNK-UHFFFAOYSA-N,Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12,0.0,0.314314484596
5107,#5622,S,(16alpha*17alpha)-estra-1*3*5(10)-triene-3*16*17-triol,PROQIPRRNZUXQM-PNVOZDDCSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O,0.0,0.313006609678
3730,#4128,S,estriol,PROQIPRRNZUXQM-ZXXIGWHRSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,0.0,0.313006609678
3027,#3332,S,3-hydroxy-4-(3*4*5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one,BHZMHPRIYUPDCT-SANCVPIZSA-N,O=C1NCC[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,0.0,0.312017351389
1343,#1440,S,2-amino-3-[4-hydroxy-6-oxo-3-(2-phenyl-cyclopropylimino)-cyclohexa-1*4-dienyl]-propionic acid,QDTWKLJWNHRCPJ-ZOBORPQBSA-N,N[C@@H](C[C@@H]1C/C(=N/[C@@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O,0.0,0.310848712921
1685,#1817,S,l-2-amino-4-[2-aminophenyl]-4-oxobutanoic acid,YGPSJZOEDVAXAB-QMMMGPOBSA-N,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,0.0,0.310707718134
1360,#1459,S,fumarate,VZCYOOQTPOCHFL-UHFFFAOYSA-N,O=C(O)/C=C/C(=O)O,0.0,0.310593396425
4091,#4536,S,ncx 701,XTMOQAKCOFLCRZ-UHFFFAOYSA-N,CC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1,0.0,0.310486584902
2750,#3019,S,fr239087,HCJYSIGJDKNVRU-TVQRCGJNSA-N,C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,0.0,0.309293240309
1500,#1613,S,n-carbamyl-d-valine,JDXMIYHOSFNZKO-SCSAIBSYSA-N,CC(C)[C@@H](NC(N)=O)C(=O)O,0.0,0.308033794165
6149,#6700,S,spinosad,SRYYCRXKYKWXDQ-PTGKCMAJSA-N,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,0.0,0.307910263538
1477,#1589,S,dithiane diol,YPGMOWHXEQDBBV-IMJSIDKUSA-N,O[C@H]1CSSC[C@@H]1O,0.0,0.30763104558
2890,#3182,S,4'-deaza-1'-aza-2'-deoxy-1'-(9-methylene)-immucillin-h* (3r*4r)-n-[9-deazahypoxanthin-9-yl)methyl]-4-hydroxymethyl-pyrrolidin-3-ol,WFVGWLHAOKEIOJ-VPOLOUISSA-N,O=C1NC=N[C@H]2C(CN3C[C@H](O)[C@@H](CO)C3)=CN[C@@H]12,0.0,0.307367831469
4459,#4953,S,(3r)-8-(dioxidosulfanyl)-3-methyl-1*2*3*4-tetrahydroquinoline,JNWBFZOOZABCAO-SSDOTTSWSA-N,C[C@H]1CNc2c(cccc2[S+](=O)=O)C1,0.0,0.307366490364
2945,#3245,S,2-hydroxy-5-[4-(2-hydroxy-ethyl)-piperidin-1-yl]-5-phenyl-1h-pyrimidine-4*6-dione,IPBPOBHSNJFRFT-UHFFFAOYSA-N,O=C1NC(=O)C(c2ccccc2)(N2CCC(CCO)CC2)C(=O)N1,0.0,0.306178480387
5218,#5738,S,(3s)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid,SQGYWRZISBCKMW-JTQLQIEISA-N,CC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1,0.0,0.305730491877
1848,#2005,S,7-keto-8-aminopelargonic acid,GUAHPAJOXVYFON-SSDOTTSWSA-N,C[C@@H](N)C(=O)CCCCCC(=O)O,0.0,0.304346203804
930,#995,S,diazoxide,GDLBFKVLRPITMI-UHFFFAOYSA-N,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0.0,0.303777605295
5978,#6521,S,4-(2-methoxyphenyl)-2-oxobut-3-enoic acid,QGTBUESLYPYXRT-UHFFFAOYSA-N,COc1ccccc1/C=C/C(=O)C(=O)O,0.0,0.30297139287
2081,#2259,S,vorinostat,WAEXFXRVDQXREF-UHFFFAOYSA-N,O=C(CCCCCCC(=O)Nc1ccccc1)NO,0.0,0.302492618561
3659,#4050,S,n-methylleucine,XJODGRWDFZVTKW-ZCFIWIBFSA-N,CN[C@H](CC(C)C)C(=O)O,0.0,0.302200943232
5006,#5516,S,(1r)-2-methyl-1-(phenylmethyl)propyl[(1s)-1-formylpentyl]carbamate,ZLZXUNHJWVLGTE-DLBZAZTESA-N,CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C,0.0,0.301755130291
3037,#3342,S,4-chlorobenzoic acid,XRHGYUZYPHTUJZ-UHFFFAOYSA-N,O=C(O)c1ccc(Cl)cc1,0.0,0.30123463273
219,#236,S,aminohippuric acid,HSMNQINEKMPTIC-UHFFFAOYSA-N,Nc1ccc(C(=O)NCC(=O)O)cc1,0.0,0.301213771105
1087,#1164,S,quinethazone,AGMMTXLNIQSRCG-UHFFFAOYSA-N,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0.0,0.300807595253
2300,#2506,S,5-exo-hydroxycamphor,DJQYBVLXBVJHMU-PJKMHFRUSA-N,CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O,0.0,0.299804449081
3857,#4264,S,licofelone,UAWXGRJVZSAUSZ-UHFFFAOYSA-N,CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1,0.0,0.298309803009
5421,#5946,S,(3z)-n*n-dimethyl-2-oxo-3-(4*5*6*7-tetrahydro-1h-indol-2-ylmethylidene)-2*3-dihydro-1h-indole-5-sulfonamide,LOGJQOUIVKBFGH-UHFFFAOYSA-N,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,0.0,0.297917425632
5442,#5967,S,4-(2-aminophenyl)-4-oxobutanoic acid,BIASMBPERGWEBX-UHFFFAOYSA-N,Nc1ccccc1C(=O)CCC(=O)O,0.0,0.297877013683
3695,#4091,S,s*s-(2-hydroxyethyl)thiocysteine,YPUBRSXDQSFQBA-BYPYZUCNSA-N,N[C@@H](CSSCCO)C(=O)O,0.0,0.297677725554
2544,#2786,S,1-(5-chloroindol-3-yl)-3-hydroxy-3-(2h-tetrazol-5-yl)-propenone,LKVXXMOMTRBUQI-UHFFFAOYSA-N,O=C(/C=C(/O)c1nn[nH]n1)c1c[nH]c2ccc(Cl)cc12,0.0,0.297073692083
1471,#1583,S,castanospermine,JDVVGAQPNNXQDW-TVNFTVLESA-N,O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O,0.0,0.296826064587
3802,#4205,S,(1s*2r*3s*4r*5s)-8-azabicyclo[3.2.1]octane-1*2*3*4-tetrol,FXFBVZOJVHCEDO-IBISWUOJSA-N,O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O,0.0,0.296826064587
5039,#5550,S,(2s)-4-methyl-2-(3-phenylthioureido)-n-((3s)-tetrahydro-2-hydroxy-3-furanyl)pentanamide,DBPWWBMTZYJGGV-KKUMJFAQSA-N,CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]1CO[C@H](O)C1,0.0,0.295959740877
5613,#6140,S,(2s)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1*3-thiazolidin-4-one,KEGQNJITMFBVAC-HNNXBMFYSA-N,O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O,0.0,0.295401483774
2682,#2942,S,5-chloro-1h-indole-2-carboxylic acid{[cyclopentyl-(2-hydroxy-ethyl)-carbamoyl]-methyl}-amide,VXABTOCIIZSEPD-QGZVFWFLSA-N,O=C(NC[C@@H](O)N(CCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.29537987709
5274,#5795,S,(2-amino-3-phenyl-bicyclo[2.2.1]hept-2-yl)-phenyl-methanone,XJQDTOANLAPEIM-JRBPQWBISA-N,N[C@@]1(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]2CC[C@@H]1C2,0.0,0.295159727335
2752,#3021,S,3-mercapto-1-(1*3*4*9-tetrahydro-b-carbolin-2-yl)-propan-1-one,UGWLHSPOMCORRH-UHFFFAOYSA-N,O=C(CCS)N1CCc2c([nH]c3ccccc23)C1,0.0,0.294554501772
980,#1050,S,phenobarbital,DDBREPKUVSBGFI-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0.0,0.293956041336
5998,#6542,S,ethyl hydrogen diethylamidophosphate,DUNFIZRDIMDMIH-UHFFFAOYSA-N,CCO[P@@](=O)(O)N(CC)CC,0.0,0.293722510338
4210,#4676,S,artemether,SXYIRMFQILZOAM-HVNFFKDJSA-N,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,0.0,0.293097138405
2641,#2899,S,(s)-2-amino-3-(1*3*5*7-pentahydro-2*4-dioxo-cyclopenta[e]pyrimidin-1-yl) proionic acid,VSGUEKZRMJVQOH-LURJTMIESA-N,N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O,0.0,0.292677402496
5896,#6430,S,[(3s)-9-hydroxy-1-methyl-10-oxo-4*10-dihydro-3h-benzo[g]isochromen-3-yl]acetic acid,HHXSOTFPYPQSBU-NSHDSACASA-N,CC1=C2C(=O)c3c(O)cccc3C=C2C[C@@H](CC(=O)O)O1,0.0,0.292251527309
5638,#6165,S,2*6-dicarboxynaphthalene,RXOHFPCZGPKIRD-UHFFFAOYSA-N,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,0.0,0.292012810707
3786,#4188,S,3*7-dihydroxynaphthalene-2-carboxylic acid,QMWOUSYSNFCKAZ-UHFFFAOYSA-N,O=C(O)c1cc2cc(O)ccc2cc1O,0.0,0.291883856058
727,#781,S,didanosine,BXZVVICBKDXVGW-NKWVEPMBSA-N,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,0.291534483433
5695,#6225,S,2-(6-hydroxy-1*3-benzothiazol-2-yl)-1*3-thiazol-4(5h)-one,JJVOROULKOMTKG-UHFFFAOYSA-N,O=C1CSC(c2nc3ccc(O)cc3s2)=N1,0.0,0.290429353714
5462,#5987,S,latrunculin b,NSHPHXHGRHSMIK-ZHKLBRLOSA-N,C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,0.0,0.289992034435
6463,#7068,S,solithromycin,IXXFZUPTQVDPPK-ZAWHAJPISA-N,CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C,0.0,0.289820998907
672,#725,S,oxazepam,ADIMAYPTOBDMTL-UHFFFAOYSA-N,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0.0,0.288663983345
6327,#6894,S,quinagolide,GDFGTRDCCWFXTG-ZIFCJYIRSA-N,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,0.0,0.288038551807
5121,#5636,S,(5s*8r*9s*10s*13r*14s*17s)-13-{2-[(3*5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3h-cyclopenta[a]phenanthren-3-one,AJODXHGZHBERGJ-JLYQOUBASA-N,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12,0.0,0.287104099989
2760,#3029,S,fica,JFUIHGAGFMFNRD-UHFFFAOYSA-N,O=C(NCCS)c1cc2cc(F)ccc2[nH]1,0.0,0.286666959524
1237,#1328,S,4-androstenedione,AEMFNILZOJDQLW-QAGGRKNESA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.286665052176
4809,#5309,S,5-beta-androstane-3*17-dione,RAJWOBJTTGJROA-QJISAEMRSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,0.0,0.286665052176
1260,#1351,S,androstanedione,RAJWOBJTTGJROA-WZNAKSSCSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.286665052176
4807,#5307,S,androsta-1*4-diene-3*17-dione,LUJVUUWNAPIQQI-QAGGRKNESA-N,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0.0,0.286665052176
1173,#1262,S,5-androstenedione,SQGZFRITSMYKRH-QAGGRKNESA-N,C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.286665052176
2503,#2740,S,4-methylidene-5-one,GYCBVEGTLQBIBF-BYPYZUCNSA-N,Cc1nc([C@H](C)N)n(CC(=O)O)c1O,0.0,0.286402851343
5374,#5899,S,(rp*sp)-o-(2r)-(1-phenoxybut-2-yl)-methylphosphonic acid chloride,YEIXDWIEYXZUBR-QLJPJBMISA-N,CC[C@H](COc1ccccc1)O[P@@](C)(=O)Cl,0.0,0.28518691659
5781,#6313,S,(1s)-1-(phenoxymethyl)propyl methylphosphonochloridoate,YEIXDWIEYXZUBR-MGPLVRAMSA-N,CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Cl,0.0,0.28518691659
2210,#2407,S,(2r*3r*4r*5r)-3*4-dihydroxy-n*n'-bis[(1s*2r)-2-hydroxy-2*3-dihydro-1h-inden-1-yl]-2*5-bis(2-phenylethyl)hexanediamide,GQKBYZPVKVXMJL-UGHBPTLLSA-N,O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@H](CCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0,0.285087019205
5812,#6345,S,n-(quinolin-8-yl)methanesulfonamide,XYEPUTZVZYUENX-UHFFFAOYSA-N,CS(=O)(=O)Nc1cccc2cccnc12,0.0,0.283823668957
2216,#2414,S,sorbinil,LXANPKRCLVQAOG-NSHDSACASA-N,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0.0,0.28308776021
818,#879,S,cyclacillin,HGBLNBBNRORJKI-WCABBAIRSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,0.0,0.282660931349
3880,#4290,S,9-deazainosine-2'*3'-o-ethylidenephosphonate,ZOEDLCUBOBTIHG-USQSKNHBSA-N,O=c1nc[nH]c2c([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@@H]34)c[nH]c12,0.0,0.282432705164
309,#331,S,entecavir,QDGZDCVAUDNJFG-FXQIFTODSA-N,C=C1[C@@H](n2cnc3c(=O)nc(N)[nH]c32)C[C@H](O)[C@H]1CO,0.0,0.281555294991
4004,#4425,S,milnacipran,GJJFMKBJSRMPLA-HIFRSBDPSA-N,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,0.0,0.281246960163
6196,#6755,S,levomilnacipran,GJJFMKBJSRMPLA-DZGCQCFKSA-N,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,0.0,0.281246960163
989,#1059,S,naloxone,UZHSEJADLWPNLE-GRGSLBFTSA-N,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,0.280917406082
4973,#5483,S,(5beta)-pregnane-3*20-dione,XMRPGKVKISIQBV-XWOJZHJZSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.280692517757
266,#286,S,progesterone,RJKFOVLPORLFTN-LEKSSAKUSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.280692517757
249,#269,S,dydrogesterone,JGMOKGBVKVMRFX-HQZYFCCVSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.0,0.280692517757
3615,#4001,S,n''-{3-[(3s*8ar)-1*4-dioxooctahydropyrrolo[1*2-a]pyrazin-3-yl]propyl}guanidine,ZRJHYOXNWCMGMW-HTQZYQBOSA-N,N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O,0.0,0.280046761036
4159,#4618,S,prasugrel,DTGLZDAWLRGWQN-UHFFFAOYSA-N,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.0,0.279693722725
2098,#2278,S,8-hydroxy-4-(1-hydroxyethyl)quinoline-2-carboxylic acid,FCGZNXGKWUHBKD-WKEGUHRASA-N,C[C@H](O)c1cc(C(=O)O)nc2c1C=CC[C@@H]2O,0.0,0.279655218124
756,#810,S,misoprostol,OJLOPKGSLYJEMD-LNQMSSPSSA-N,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,0.0,0.279017984867
4624,#5121,S,2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid,LXSDGQYDSDIUPN-UHFFFAOYSA-N,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)O,0.0,0.278780847788
5682,#6212,S,nocodazole,KYRVNWMVYQXFEU-UHFFFAOYSA-N,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,0.0,0.278461575508
6246,#6808,S,etifoxine,IBYCYJFUEJQSMK-UHFFFAOYSA-N,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,0.0,0.278364241123
4275,#4766,S,unoprostone,TVHAZVBUYQMHBC-MXEMCNAFSA-N,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.277635514736
6169,#6721,S,ulipristal,HKDLNTKNLJPAIY-WKWWZUSTSA-N,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,0.0,0.277184635401
6242,#6804,S,etozoline,ZCKKHYXUQFTBIK-UHFFFAOYSA-N,CCOC(=O)/C=C1/SC(N2CCCCC2)C(=O)N1C,0.0,0.276445180178
379,#405,S,albendazole,HXHWSAZORRCQMX-UHFFFAOYSA-N,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,0.0,0.276401519775
1109,#1189,S,mestranol,IMSSROKUHAOUJS-MJCUULBUSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0.0,0.276370942593
6470,#7087,S,tyropanoic acid,YMOXVLQZFAUUKI-UHFFFAOYSA-N,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,0.0,0.275595247746
3058,#3364,S,p-(2'-iodo-5'-thenoyl)hydrotropic acid,UIZPHGUBGPJBAR-QMMMGPOBSA-N,C[C@H](C(=O)O)c1ccc(C(=O)c2ccc(I)s2)cc1,0.0,0.274008184671
5579,#6105,S,(1r)-menthyl hexyl phosphonate group,WAVIZOVSJOXCKT-OWCLPIDISA-N,CCCCCC[P@](=O)(O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C,0.0,0.272628217936
3855,#4262,S,2-(3-guanidinophenyl)-3-mercaptopropanoic acid,YHBCRXAIIVZWEW-MRVPVSSYSA-N,N=C(N)Nc1cccc([C@@H](CS)C(=O)O)c1,0.0,0.271623522043
6418,#7016,S,moxonidine,WPNJAUFVNXKLIM-UHFFFAOYSA-N,COc1nc(C)nc(Cl)c1NC1=NCCN1,0.0,0.271567136049
4381,#4874,S,n-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-l-prolinamide,AEKJCSNKYXWOAQ-INIZCTEOSA-N,CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.269794136286
2779,#3052,S,4-hydroxycoumarin,VXIXUWQIVKSKSA-UHFFFAOYSA-N,O=c1cc(O)c2ccccc2o1,0.0,0.268903464079
3729,#4127,S,thiotepa,FOCVUCIESVLUNU-UHFFFAOYSA-N,S=P(N1CC1)(N1CC1)N1CC1,0.0,0.268779307604
2765,#3034,S,n-propyl-tartramic acid,LNEZKQHJUNIZIS-CRCLSJGQSA-N,CCCNC(=O)[C@@H](O)[C@@H](O)C(=O)O,0.0,0.26877078414
1226,#1317,S,ecgonine,PHMBVCPLDPDESM-FKSUSPILSA-N,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,0.0,0.267550081015
4364,#4857,S,d-phenylalanyl-n-(3-chlorobenzyl)-l-prolinamide,CJHLRGCXPGIPCB-MOPGFXCFSA-N,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,0.0,0.267461448908
2518,#2757,S,pyroglutamic acid,ODHCTXKNWHHXJC-GSVOUGTGSA-N,O=C1CC[C@H](C(=O)O)N1,0.0,0.266392230988
6491,#7128,S,pyroglutamate,ODHCTXKNWHHXJC-UHFFFAOYSA-N,O=C1CCC(C(=O)O)N1,0.0,0.266392230988
39,#48,S,l-citrulline,RHGKLRLOHDJJDR-BYPYZUCNSA-N,NC(=O)NCCC[C@H](N)C(=O)O,0.0,0.266329288483
2652,#2910,S,rwj-51084,NQABUEUFRXDDFI-AWEZNQCLSA-N,N=C(N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1,0.0,0.264741063118
110,#122,S,pregabalin,AYXYPKUFHZROOJ-ZETCQYMHSA-N,CC(C)C[C@H](CN)CC(=O)O,0.0,0.264560967684
1209,#1300,S,4-hydroxy-19-nortestosterone,GXHBCWCMYVTJOW-YGRHGMIBSA-N,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C(O)=C4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,0.264446526766
4053,#4483,S,16-bromoepiandrosterone,CWVMWSZEMZOUPC-JUAXIXHSSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C2=O,0.0,0.263843536377
508,#550,S,flumethasone,WXURHACBFYSXBI-GQKYHHCASA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,0.263785600662
6325,#6892,S,difluocortolone,OGPWIDANBSLJPC-RFPWEZLHSA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0.0,0.263785600662
104,#115,S,diflorasone,WXURHACBFYSXBI-XHIJKXOTSA-N,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,0.263785600662
4702,#5201,S,8-ethyl-3*10*10-trimethyl-4*5*6*8*10*12-hexahydropyrazolo[4'*3':6*7]cyclohepta[1*2-b]pyrrolo[2*3-f]indol-9(1h)-one,AOMMPEGZDRAGRC-UHFFFAOYSA-N,CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4,0.0,0.263123035431
1639,#1769,S,amido phenyl pyruvic acid,ZXBYWYQEQQBMBT-UHFFFAOYSA-N,N=C(N)c1ccc(CC(=O)C(=O)O)cc1,0.0,0.262726545334
6367,#6963,S,edivoxetine,CPBHSHYQQLFAPW-ZWKOTPCHSA-N,COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1,0.0,0.262567907572
505,#547,S,metaxalone,IMWZZHHPURKASS-UHFFFAOYSA-N,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.0,0.262128293514
3260,#3595,S,4-methyl valeric acid,FGKJLKRYENPLQH-UHFFFAOYSA-N,CC(C)CCC(=O)O,0.0,0.262112319469
4895,#5399,S,(3as)-3a-hydroxy-1-phenyl-1*2*3*3a-tetrahydro-4h-pyrrolo[2*3-b]quinolin-4-one,DOMYOVZXZIZTRD-QGZVFWFLSA-N,O=C1c2ccccc2N=C2N(c3ccccc3)CC[C@@]12O,0.0,0.261962026358
5295,#5818,S,7-hydroxy-4-methyl-3-(2-hydroxy-ethyl)coumarin,VCGFYFKJZGIZMX-UHFFFAOYSA-N,Cc1c(CCO)c(=O)oc2cc(O)ccc12,0.0,0.260661870241
3638,#4028,S,n-formylmethionine,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,CSCC[C@H](NC=O)C(=O)O,0.0,0.260622024536
1415,#1521,S,d-leucine,ROHFNLRQFUQHCH-RXMQYKEDSA-N,CC(C)C[C@@H](N)C(=O)O,0.0,0.259834825993
33,#42,S,l-leucine,ROHFNLRQFUQHCH-YFKPBYRVSA-N,CC(C)C[C@H](N)C(=O)O,0.0,0.259834825993
3318,#3661,S,2-methylleucine,ARSWQPLPYROOBG-ZETCQYMHSA-N,CC(C)C[C@](C)(N)C(=O)O,0.0,0.259834825993
4790,#5290,S,3-(heptyloxy)benzoic acid,FOFZVIUYGPBWLV-UHFFFAOYSA-N,CCCCCCCOc1cccc(C(=O)O)c1,0.0,0.259540647268
1379,#1478,S,(4e)-4-aminohex-4-enoic acid,KQFBUAIXCIGKAP-UHFFFAOYSA-N,C/C=C(\N)CCC(=O)O,0.0,0.259302198887
2367,#2584,S,n-carboxymethionine,LWQBAQJPCYBWJQ-BYPYZUCNSA-N,CSCC[C@H](NC(=O)O)C(=O)O,0.0,0.2590020895
726,#780,S,remifentanil,ZTVQQQVZCWLTDF-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,0.0,0.25888851285
1242,#1333,S,boldenone,RSIHSRDYCUFFLA-DYKIIFRCSA-N,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.0,0.257507234812
1385,#1486,S,prasterone,FMGSKLZLMKYGDP-USOAJAOKSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.257507234812
3838,#4244,S,(3beta)-cholest-5-ene-3*25-diol,INBGSXNNRGWLJU-ZHHJOTBYSA-N,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.257481455803
2599,#2848,S,6-(hydroxyethyldithio)-8-(aminomethylthio)octanoic acid,BFRWEULQQALYNZ-SNVBAGLBSA-N,NCSCC[C@@H](CCCCC(=O)O)SSCCO,0.0,0.257392197847
4273,#4763,S,tiopronin,YTGJWQPHMWSCST-UHFFFAOYSA-N,CC(S)C(=O)NCC(=O)O,0.0,0.257252752781
1016,#1086,S,levobunolol,IXHBTMCLRNMKHZ-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0.0,0.257121145725
1156,#1245,S,19-norandrostenedione,JRIZOGLBRPZBLQ-QXUSFIETSA-N,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O,0.0,0.255551815033
3827,#4233,S,(13s)-13-methyldodecahydro-1h-cyclopenta[a]phenanthrene-3*17(2h*4h)-dione,CRDKSBHJIGNEOH-IMRIKWHGSA-N,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O,0.0,0.255551815033
3942,#4360,S,ethyl carbamate,JOYRKODLDBILNP-UHFFFAOYSA-N,CCOC(N)=O,0.0,0.255302995443
6186,#6744,S,formestane,OSVMTWJCGUFAOD-KZQROQTASA-N,C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.254381656647
2552,#2796,S,3-(2-benzothiazolylthio)-1-propanesulfonic acid,XBNHRNFODJOFRU-UHFFFAOYSA-N,O=S(=O)(O)CCCSc1nc2ccccc2s1,0.0,0.253917902708
2264,#2467,S,(3-chloro-4-propoxy-phenyl)-acetic acid,QEJHPAGTOOIBFT-UHFFFAOYSA-N,CCCOc1ccc(CC(=O)O)cc1Cl,0.0,0.253612518311
5373,#5898,S,2-(acetyl-hydroxy-amino)-4-methyl-pentanoic acid methyl ester,OVUHENJPIUQHLJ-MRVPVSSYSA-N,COC(=O)[C@@H](CC(C)C)N(O)C(C)=O,0.0,0.253256559372
6496,#7133,S,pidotimod,UUTKICFRNVKFRG-WDSKDSINSA-N,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,0.0,0.253236085176
2163,#2352,S,3*4-epoxybutyl-alpha-d-glucopyranoside,RZSIARIQGABJJE-NESWFBESSA-N,OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.253091394901
5920,#6461,S,3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid,YRWKEEDITQJPCZ-UHFFFAOYSA-N,O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,0.0,0.253062307835
1726,#1862,S,cp-271485,CIUMOGWIMXNXSQ-GOSISDBHSA-N,CN1c2ccc([C@H]3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O,0.0,0.252874314785
5910,#6448,S,n-[(2s*4s*6r)-2-(dihydroxymethyl)-4-hydroxy-3*3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide,WMHFGSDOAVEIHQ-RRJWCGLDSA-O,CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@+]1O,0.0,0.252797335386
2947,#3247,S,7-(carboxyamino)-8-amino-nonanoic acid,OQNJZSIPDMTUAJ-JGVFFNPUSA-N,C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O,0.0,0.252618849277
2789,#3066,S,ubenimex,VGGGPCQERPFHOB-RDBSUJKOSA-N,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,0.0,0.252438813448
4447,#4941,S,2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-n-methylhydrazinecarbothioamide,CUKZXTKQBXLMDO-UHFFFAOYSA-N,CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1,0.0,0.252429842949
2277,#2480,S,pregnenolone,ORNBQBCIOKFOEO-QGVNFLHTSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.251927673817
1421,#1528,S,4-oxo-nicotinamide-adenine dinucleotide phosphate,PIXSDSMVQQICPA-KOGMLKCQSA-O,NC(=O)[C@H]1C=[N+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)C=CC1=O,0.0,0.251077055931
3535,#3906,S,ovalicin,UOXVFQCRPDLSFN-DGXTUMSLSA-N,CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C,0.0,0.250839352608
2741,#3010,S,n-acetylproline,GNMSLDIYJOSUSW-LURJTMIESA-N,CC(=O)N1CCC[C@H]1C(=O)O,0.0,0.25075635314
4818,#5318,S,1-acetyl-2-carboxypiperidine,JACZWLDAHFCGCC-ZETCQYMHSA-N,CC(=O)N1CCCC[C@H]1C(=O)O,0.0,0.25075635314
4317,#4810,S,17-methyl-17-alpha-dihydroequilenin,FQMQOMRDADWGJJ-GBESFXJTSA-N,C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@]2(C)O,0.0,0.250522971153
3991,#4411,S,enoximone,ZJKNESGOIKRXQY-UHFFFAOYSA-N,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,0.0,0.250461041927
5052,#5563,S,2-decyl-5*6-dimethoxy-3-methylcyclohexa-2*5-diene-1*4-dione,VMEGFMNVSYVVOM-UHFFFAOYSA-N,CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O,0.0,0.249847322702
4788,#5288,S,4-(2*5-diamino-5-hydroxy-pentyl)-phenol,VTBBVHAOBBELOH-KOLCDFICSA-N,N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1,0.0,0.249780490994
111,#123,S,temazepam,SEQDDYPDSLOBDC-UHFFFAOYSA-N,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.249777302146
5150,#5666,S,2-acetylamino-4-methyl-pentanoic acid (1-formyl-2-phenyl-ethyl)-amide,QRDDFQYJOFVDNR-HOTGVXAUSA-N,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1,0.0,0.249703735113
1832,#1986,S,gm6001,NITYDPDXAAFEIT-DYVFJYSZSA-N,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,0.249468177557
3290,#3630,S,adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide,RCSLIFYNVZXHOC-UHFFFAOYSA-N,CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)cccc12,0.0,0.249272733927
3929,#4347,S,bunamiodyl,CWRBDUIQDIHWJZ-UHFFFAOYSA-N,CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I,0.0,0.248541921377
501,#542,S,estrone,DNXHEGUUPJUMQT-CBZIJGRNSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,0.0,0.248450413346
5905,#6443,S,n-(3-carboxypropanoyl)-l-norvaline,HRAPDLBXHOBAKA-LURJTMIESA-N,CCC[C@H](NC(=O)CCC(=O)O)C(=O)O,0.0,0.247756034136
641,#694,S,biperiden,YSXKPIUOCJLQIE-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0.0,0.247680097818
5276,#5797,S,(s)-4-isopropoxycarbonyl-6-methoxy-3-methylthiomethyl-3*4-dihydroquinoxalin-2(1h)-thione,GWKIPRVERALPRD-ZDUSSCGKSA-N,COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2,0.0,0.247383266687
4010,#4431,S,oxibendazole,RAOCRURYZCVHMG-UHFFFAOYSA-N,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,0.0,0.24735763669
1092,#1169,S,cefotetan,SRZNHPXWXCNNDU-RHBCBLIFSA-N,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,0.0,0.247254401445
3966,#4385,S,febuxostat,BQSJTQLCZDPROO-UHFFFAOYSA-N,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.0,0.246867477894
5255,#5776,S,4-[(cyclopropylethynyl)oxy]-6-fluoro-3-isopropylquinolin-2(1h)-one,YVJFHKQYMKKIHK-UHFFFAOYSA-N,CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O,0.0,0.246144086123
722,#776,S,testolactone,BPEWUONYVDABNZ-DZBHQSCQSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2,0.0,0.246024534106
984,#1054,S,chlormezanone,WEQAYVWKMWHEJO-UHFFFAOYSA-N,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.0,0.245018154383
5773,#6304,S,(3r)-3-hydroxy-2*2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2*2-dimethylpropanoate,KVQSHCZSRKQWCB-LBPRGKRZSA-N,CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS,0.0,0.244080230594
6179,#6735,S,carfilzomib,BLMPQMFVWMYDKT-NZTKNTHTSA-N,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,0.0,0.243704155087
4791,#5291,S,(1s)-2-[(2s*5r)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine,XYVMJMYCUZCIPB-AVGNSLFASA-N,C#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1,0.0,0.243498519063
2778,#3051,S,octahydroindole-2-carboxylic acid,CQYBNXGHMBNGCG-RNJXMRFFSA-N,O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1,0.0,0.243222847581
5663,#6192,S,n-(3-aminopropyl)-2-nitrobenzenamine,GVGDDEYVTBKACE-UHFFFAOYSA-N,NCCCNc1ccccc1[N+](=O)[O-],0.0,0.243154764175
4258,#4740,S,halcinonide,MUQNGPZZQDCDFT-JNQJZLCISA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,0.0,0.242738172412
3686,#4081,S,(3s*8ar)-3-(4-hydroxybenzyl)hexahydropyrrolo[1*2-a]pyrazine-1*4-dione,LSGOTAXPWMCUCK-RYUDHWBXSA-N,O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12,0.0,0.241973459721
323,#345,S,cefalotin,XIURVHNZVLADCM-IUODEOHRSA-N,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,0.0,0.241557776928
679,#732,S,methylphenobarbital,ALARQZQTBTVLJV-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,0.0,0.241418331861
5016,#5527,S,(6ar*11as*11br)-10-acetyl-9-hydroxy-7*7-dimethyl-2*6*6a*7*11a*11b-hexahydro-11h-pyrrolo[1'*2':2*3]isoindolo[4*5*6-cd]indol-11-one,RLOAZVAJNNPPDI-DQYPLSBCSA-N,CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1c3c[nH]c4cccc(c34)C[C@H]1C2(C)C,0.0,0.241186127067
3837,#4243,S,(3beta*20r)-cholest-5-ene-3*20-diol,MCKLJFJEQRYRQT-MGNSQDQZSA-N,CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.241139814258
1334,#1431,S,(r)-mesopram,PCCPERGCFKIYIS-AWEZNQCLSA-N,CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC,0.0,0.240913391113
2348,#2564,S,3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid,QMRGRIXXWLVLTR-JGVFFNPUSA-N,NCC[C@@H](CC(=O)O)[C@@H](CN)CCC(=O)O,0.0,0.240817993879
1154,#1243,S,allylestrenol,ATXHVCQZZJYMCF-XUDSTZEESA-N,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,0.0,0.240805804729
107,#119,S,lovastatin,PCZOHLXUXFIOCF-BXMDZJJMSA-N,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,0.240516677499
4206,#4672,S,mevastatin,AJLFOPYRIVGYMJ-INTXDZFKSA-N,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,0.240516677499
2257,#2460,S,5-mercapto-2-nitro-benzoic acid,GANZODCWZFAEGN-UHFFFAOYSA-N,O=C(O)c1cc(S)ccc1[N+](=O)[O-],0.0,0.240495115519
3812,#4216,S,2-hydroxy-3*5-diiodobenzoic acid,DHZVWQPHNWDCFS-UHFFFAOYSA-N,O=C(O)c1cc(I)cc(I)c1O,0.0,0.240245550871
545,#590,S,naltrexone,DQCKKXVULJGBQN-XFWGSAIBSA-N,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0,0.239649534225
5589,#6116,S,5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1h-indole-2-carboxamide,FEPUPYVRZUWCQB-UHFFFAOYSA-N,NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1,0.0,0.239389374852
5527,#6053,S,4-[3-(dibenzylamino)phenyl]-2*4-dioxobutanoic acid,RMWVENXKUQXLPW-UHFFFAOYSA-N,O=C(O)C(=O)CC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1,0.0,0.238698258996
153,#166,S,cefmetazole,SNBUBQHDYVFSQF-HIFRSBDPSA-N,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,0.0,0.237628147006
4084,#4523,S,atl-2502,WVKSUFYQOHQCMM-UHFFFAOYSA-N,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,0.0,0.237426266074
490,#528,S,simvastatin,RYMZZMVNJRMUDD-HGQWONQESA-N,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,0.237252637744
80,#90,S,oseltamivir,VSZGPKBBMSAYNT-RRFJBIMHSA-N,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,0.0,0.237048685551
855,#917,S,fenofibrate,YMTINGFKWWXKFG-UHFFFAOYSA-N,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.0,0.236790493131
4635,#5133,S,4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid,QZWUMLLRAVGBHC-UHFFFAOYSA-N,O=C(O)COc1c(C(=O)O)sc(-c2ccc(O)cc2)c1Br,0.0,0.23667883873
2704,#2967,S,fluorotryptophane,INPQIVHQSQUEAJ-VIFPVBQESA-N,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,0.0,0.236573562026
3724,#4122,S,chromophore (gly-tyr-gly),MRAAQGZJTBRUBQ-TVQRCGJNSA-N,C[C@H](O)[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O,0.0,0.235743865371
346,#369,S,lenalidomide,GOTYRUGSSMKFNF-UHFFFAOYSA-N,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.0,0.235041648149
5118,#5633,S,6-(3-methyl-1*4-dioxo-1*4-dihydronaphthalen-2-yl)hexanoic acid,ICGRXHWXPCXIKM-UHFFFAOYSA-N,CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O,0.0,0.234734237194
381,#408,S,carteolol,LWAFSWPYPHEXKX-UHFFFAOYSA-N,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,0.0,0.234514817595
1673,#1804,S,n-butyl-benzenesulfonamide,IPRJXAGUEGOFGG-UHFFFAOYSA-N,CCCCNS(=O)(=O)c1ccccc1,0.0,0.234467744827
962,#1030,S,thiamylal,XLOMZPUITCYLMJ-UHFFFAOYSA-N,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,0.0,0.233601391315
449,#483,S,ulobetasol,LEHFPXVYPMWYQD-XHIJKXOTSA-N,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,0.0,0.233587488532
4630,#5128,S,(3s)-n-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide,MVPIURCUINFSAB-LBPRGKRZSA-N,O=C(Nc1cccc(Br)c1)[C@H]1CC(=O)N(C2CCCCC2)C1,0.0,0.233090519905
5208,#5727,S,gibberellin a3,IXORZMNAPKEEDV-SNTJWBGVSA-N,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0.0,0.232304021716
2472,#2704,S,adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide,FZFMMSSQQXCBGM-UHFFFAOYSA-N,CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)cccc12,0.0,0.2320869416
4975,#5485,S,(2z)-2-cyano-n-(2*2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide,DDSLONVJHZPSBB-UHFFFAOYSA-N,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1,0.0,0.231876775622
403,#435,S,azelaic acid,BDJRBEYXGGNYIS-UHFFFAOYSA-N,O=C(O)CCCCCCCC(=O)O,0.0,0.231812641025
5967,#6510,S,benzothiazole,MAJHCCQPIDXPAN-QMMMGPOBSA-N,N=C(N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1,0.0,0.231576174498
495,#535,S,mitotane,JWBOIMRXGHLCPP-UHFFFAOYSA-N,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.0,0.231397032738
788,#843,S,bromfenac,ZBPLOVFIXSTCRZ-UHFFFAOYSA-N,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,0.0,0.231345951557
6257,#6819,S,dexetimide,LQQIVYSCPWCSSD-HSZRJFAPSA-N,O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0.0,0.23078738153
4349,#4842,S,(5s*6s)-6-[(r)acetoxyeth-2-yl]-penem-3-carboxylatepropane,NEPDBQXSCUYOPA-VHRDEZTHSA-N,CCCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12,0.0,0.229483962059
1564,#1686,S,dcka* 5*7-dichlorokynurenic acid,BGKFPRIGXAVYNX-UHFFFAOYSA-N,O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1,0.0,0.229312494397
3923,#4339,S,(5-bromo-4-chloro-3-indolyl)-a-d-mannose,OPIFSICVWOWJMJ-HAAGFXOZSA-N,OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.229041740298
825,#887,S,busulfan,COVZYZSDYWQREU-UHFFFAOYSA-N,CS(=O)(=O)OCCCCOS(C)(=O)=O,0.0,0.228958666325
1978,#2145,S,geldanamycin,ABSFNWZPSSCIHH-UPLAMSTMSA-N,COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC([NH])=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,0.0,0.228940650821
4151,#4608,S,romidepsin,OHRURASPPZQGQM-QOJCHSLYSA-N,C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,0.0,0.228745743632
2066,#2241,S,cyclic adenosine monophosphate,IVOMOUWHDPKRLL-ASCDQALMSA-N,Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]2[C@@H]1O,0.0,0.22873800993
4256,#4736,S,difluprednate,WYQPLTPSGFELIB-JTQPXKBDSA-N,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,0.228076398373
4750,#5250,S,5-chloro-n-{4-[(1r)-1*2-dihydroxyethyl]phenyl}-1h-indole-2-carboxamide,SHCHFGSUYJUEBR-INIZCTEOSA-N,O=C(Nc1ccc([C@@H](O)CO)cc1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.228033646941
1713,#1848,S,2-chlorodideoxyadenosine,FNLILOONPKMGST-NTSWFWBYSA-N,Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,0.228010386229
143,#156,S,metoprolol,IUBSYMUCCVWXPE-UHFFFAOYSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.227766215801
5552,#6078,S,(2z)-n-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide,YUDQXOMZBLEWBH-UHFFFAOYSA-N,COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1,0.0,0.227627381682
1133,#1222,S,tiotropium,LERNTVKEWCAPOY-DZZGSBJMSA-N,C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.227521136403
2620,#2874,S,(2s*5s)-5-carboxymethylproline,LIZWYFXJOOUDNV-UHNVWZDZSA-N,O=C(O)C[C@H]1CC[C@@H](C(=O)O)N1,0.0,0.227296128869
1006,#1076,S,bromocriptine,OZVBMTJYIDMWIL-AYFBDAFISA-N,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0.0,0.226692959666
3241,#3572,S,(6*7-dihydro-5h-cyclopenta[d]imidazo[2*1-b]thiazol-2-yl]-4*7-dihydro[1*4]thiazepine-3*6-dicarboxylic acid,CHNMLWCTGYMVFH-GFCCVEGCSA-N,O=C(O)C1=CN=C(C(=O)O)CS[C@H]1c1cn2c3c(sc2n1)CCC3,0.0,0.22645150125
2026,#2198,S,etheno-nad,LWAISUABIKYXTN-BVNNLCGGSA-N,O=[P@@](O)(OC[C@@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@H]1O)O[P@](=O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.226446643472
6235,#6797,S,fluclorolone acetonide,NJNWEGFJCGYWQT-VSXGLTOVSA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,0.22626465559
6,#15,S,biotin,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,0.226251855493
3794,#4197,S,5-[(3as*4r*6ar)-2-oxohexahydro-1h-thieno[3*4-d]imidazol-4-yl]pentanoic acid,YBJHBAHKTGYVGT-OOZYFLPDSA-N,O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21,0.0,0.226251855493
3328,#3672,S,alpha-ketoisovalerate,QHKABHOOEWYVLI-UHFFFAOYSA-N,CC(C)C(=O)C(=O)O,0.0,0.226123392582
2630,#2888,S,2-oxo-4-methylpentanoic acid,BKAJNAXTPSGJCU-UHFFFAOYSA-N,CC(C)CC(=O)C(=O)O,0.0,0.226123392582
1628,#1757,S,2-oxo-3-pentenoic acid,IWARWSDDJHGZOW-UHFFFAOYSA-N,C/C=C/C(=O)C(=O)O,0.0,0.226123392582
2801,#3082,S,2-benzyl-3-iodopropanoic acid,CRYXPGIJLMKFPX-VIFPVBQESA-N,O=C(O)[C@H](CI)Cc1ccccc1,0.0,0.22537446022
4326,#4819,S,(1s)-2-[(2s*5r)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine,RIKCMKYTGBHVSX-IHRRRGAJSA-N,CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1,0.0,0.225212529302
3225,#3550,S,n*n*n-trimethyl-2-(phosphonooxy)ethanaminium,YHHSONZFOIEMCP-UHFFFAOYSA-O,C[N+](C)(C)CCOP(=O)(O)O,0.0,0.225188672543
1538,#1653,S,hyperforin,IWBJJCOKGLUQIZ-UHFFFAOYSA-N,CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C1(C(=O)C(C)C)C2=O,0.0,0.224985167384
5591,#6118,S,1-methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1h-indole-2*3-dione,PFAYCUAUBOGVDX-AWEZNQCLSA-N,CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21,0.0,0.22485755384
6029,#6574,S,ubiquinone-2,SQQWBSBBCSFQGC-UHFFFAOYSA-N,COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O,0.0,0.223749920726
3919,#4334,S,5-n-undecyl-6-hydroxy-4*7-dioxobenzothiazole,QCWGBMWYLYKEIU-UHFFFAOYSA-N,CCCCCCCCCCCC1=C(O)C(=O)c2scnc2C1=O,0.0,0.223716408014
515,#559,S,chlorpropamide,RKWGIWYCVPQPMF-UHFFFAOYSA-N,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.0,0.223384067416
2143,#2329,S,latrunculin a,DDVBPZROPPMBLW-SDLUEBNPSA-N,C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,0.0,0.223154649138
4693,#5192,S,4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3*4-e]indole-1*3(2h*6h)-dione,WHMQZCPGFZBLBG-UHFFFAOYSA-N,Cn1cc(CCO)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0,0.223092541099
6459,#7064,S,scopolamine butylbromide,YBCNXCRZPWQOBR-WVHCHWADSA-N,CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.222635254264
5343,#5867,S,(2-carbamoylmethyl-5-propyl-octahydro-indol-7-yl)acetic acid,OMLOGGCSARAIGZ-UHFFFAOYSA-N,CCCc1cc(CC(=O)O)c2[nH]c(CC(N)=O)cc2c1,0.0,0.222407773137
5972,#6515,S,n-(4-chlorophenyl)-1*2*3*4-tetrahydroisoquinoline-7-sulfonamide,UVSIFVBCHJEYJP-UHFFFAOYSA-N,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2,0.0,0.222399815917
5652,#6181,S,3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid,RZXQBIKGWSLVEK-WOVMCDHWSA-N,CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@@H](C)CC1,0.0,0.222294449806
3108,#3415,S,1-(2-chlorophenyl)-3*5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester,XQCKNCFQOJFQFK-UHFFFAOYSA-N,CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C,0.0,0.221955731511
909,#973,S,oxamniquine,XCGYUJZMCCFSRP-UHFFFAOYSA-N,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0.0,0.22164529562
3903,#4316,S,5-hydroxyvaleric acid,PHOJOSOUIAQEDH-UHFFFAOYSA-N,O=C(O)CCCCO,0.0,0.221300944686
1507,#1622,S,pimelic acid,WLJVNTCWHIRURA-UHFFFAOYSA-N,O=C(O)CCCCCC(=O)O,0.0,0.221122041345
4359,#4852,S,1-({2-[2-(4-chlorophenyl)ethyl]-1*3-dioxolan-2-yl}methyl)-1h-imidazole,NPIOYRIZNLPLDH-UHFFFAOYSA-N,Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1,0.0,0.221075803041
3127,#3435,S,ru78299,NAYNUXXSJZLKPW-UHFFFAOYSA-N,Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1,0.0,0.220866337419
4961,#5469,S,5-amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid,INCRGCAIRMMQQJ-ILXRZTDVSA-N,CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)O,0.0,0.22056928277
3414,#3769,S,4-(3*14-dihydroxy-10*13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5h-furan-2-one,XZTUSOXSLKTKJQ-VDJKCIMNSA-N,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O,0.0,0.220026597381
5148,#5664,S,(3r)-n-(4-chlorophenyl)-3-(hydroxymethyl)-1*2*3*4-tetrahydroisoquinoline-7-sulfonamide,YTBGBMPLINFTBQ-OAHLLOKOSA-N,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CO)C2,0.0,0.219910651445
1574,#1697,S,(s)-blebbistatin,LZAXPYOBKSJSEX-GOSISDBHSA-N,Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2,0.0,0.219525560737
4894,#5398,S,(3as)-3a-hydroxy-7-methyl-1-phenyl-1*2*3*3a-tetrahydro-4h-pyrrolo[2*3-b]quinolin-4-one,KAJFGRLMKVNMLH-GOSISDBHSA-N,Cc1ccc2c(c1)N=C1N(c3ccccc3)CC[C@@]1(O)C2=O,0.0,0.219525560737
4893,#5397,S,(3as)-3a-hydroxy-5-methyl-1-phenyl-1*2*3*3a-tetrahydro-4h-pyrrolo[2*3-b]quinolin-4-one,NJBBBRZNBVLTRZ-GOSISDBHSA-N,Cc1cccc2c1C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2,0.0,0.219525560737
4785,#5285,S,(2e)-n-hydroxy-3-[1-methyl-4-(phenylacetyl)-1h-pyrrol-2-yl]prop-2-enamide,UFQOXIMRSMFQRI-UHFFFAOYSA-N,Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO,0.0,0.21930116415
3916,#4331,S,inecalcitol,HHGRMHMXKPQNGF-ZKNOEPHOSA-N,C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C,0.0,0.219038009644
2516,#2755,S,n'-(2s*3r)-3-amino-4-cyclohexyl-2-hydroxy-butano-n-(4-methylphenyl)hydrazide,IQMLIGOOOFEBAH-CVEARBPZSA-N,Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1,0.0,0.218855246902
4765,#5265,S,trans-4-(7-carbamoyl-1h-benzimidazol-2-yl)-1-propylpiperidinium,KXSIHXHEHABEJX-UHFFFAOYSA-N,CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1,0.0,0.21854186058
4745,#5245,S,(5s)-2-{[(1s)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1*3-thiazol-4(5h)-one,KNHNFKZUNFPPQE-MADCSZMMSA-N,C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F,0.0,0.218454018235
689,#742,S,penicillamine,VVNCNSJFMMFHPL-VKHMYHEASA-N,CC(C)(S)[C@@H](N)C(=O)O,0.0,0.218355387449
5165,#5683,S,3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid,KSEBMYQBYZTDHS-UHFFFAOYSA-N,COc1cc(/C=C/C(=O)O)ccc1O,0.0,0.218209445477
4549,#5046,S,(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid,QURCVMIEKCOAJU-UHFFFAOYSA-N,COc1ccc(/C=C/C(=O)O)cc1O,0.0,0.218209445477
3103,#3410,S,lysine nz-carboxylic acid,PWIKLEYMFKCERQ-YFKPBYRVSA-N,N[C@@H](CCCCNC(=O)O)C(=O)O,0.0,0.217845886946
6166,#6717,S,guvacine,QTDZOWFRBNTPQR-UHFFFAOYSA-N,O=C(O)C1=CCCNC1,0.0,0.21716016531
3570,#3949,S,4-carboxy-5-(1-pentyl)hexylsulfanyl-1*2*3-triazole,GROSWUGUHPUYIU-UHFFFAOYSA-N,CCCCCC(CCCCC)Sc1[nH]nnc1C(=O)O,0.0,0.217123940587
3201,#3524,S,6s-5*6*7*8-tetrahydrobiopterin,FNKQXYHWGSIFBK-ZMIZWQJLSA-N,C[C@@H](O)[C@@H](O)[C@H]1CNc2nc(N)nc(O)c2N1,0.0,0.21693007648
4905,#5409,S,tert-butyl [(2-amino-4-oxo-4*7-dihydro-3h-pyrrolo[2*3-d]pyrimidin-5-yl)methyl]carbamate,RXVQMCMIOHBKNE-UHFFFAOYSA-N,CC(C)(C)OC(=O)NCc1c[nH]c2nc(N)[nH]c(=O)c12,0.0,0.216897591949
1143,#1232,S,testosterone propionate,PDMMFKSKQVNJMI-BLQWBTBKSA-N,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.216613337398
949,#1015,S,cefapirin,UQLLWWBDSUHNEB-CZUORRHYSA-N,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,0.0,0.216397732496
4042,#4470,S,arimoclomol,SGEIEGAXKLMUIZ-CYBMUJFWSA-N,[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1,0.0,0.215890049934
2707,#2971,S,6-hydro-1-methyladenosine-5'-monophosphate,PXQPOBTUNIUPSD-MUWJYTSDSA-N,CN1C=Nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)[C@H]1N,0.0,0.215438514948
5157,#5674,S,5-(2*5-dichlorophenyl)-2-furoic acid,ATAZLMGGQQLRBC-UHFFFAOYSA-N,O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1,0.0,0.214994654059
1095,#1172,S,cefradine,RDLPVSKMFDYCOR-UEKVPHQBSA-N,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0.0,0.214691221714
1124,#1211,S,drospirenone,METQSPRSQINEEU-HXCATZOESA-N,C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C,0.0,0.214308232069
819,#880,S,salbutamol,NDAUXUAQIAJITI-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.0,0.213859066367
6526,#7165,S,levosalbutamol,NDAUXUAQIAJITI-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,0.0,0.213859066367
4265,#4751,S,methylnaltrexone,JVLBPIPGETUEET-WIXLDOGYSA-O,C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,0.21361464262
3676,#4070,S,n-methylnaloxonium,PCSQOABIHJXZMR-YNUHATHGSA-O,C=CC[N@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,0.21361464262
5578,#6104,S,n-[(benzyloxy)carbonyl]-l-cysteinylglycine,DHTSUHYTYUXMOL-JTQLQIEISA-N,O=C(O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1,0.0,0.213174507022
5086,#5601,S,(9alpha*13beta*17beta)-2-[(1z)-but-1-en-1-yl]estra-1*3*5(10)-triene-3*17-diol,ANAMDWGJXBYJEB-ZUCBFVJTSA-N,CC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21,0.0,0.213139712811
1776,#1924,S,2*4-dihydroxy-7-(methyloxy)-2h-1*4-benzoxazin-3(4h)-one,GDNZNIJPBQATCZ-SECBINFHSA-N,COc1ccc2c(c1)O[C@@H](O)C(=O)N2O,0.0,0.212880566716
1930,#2094,S,nz-(1-carboxyethyl)-lysine,XCYPSOHOIAZISD-RQJHMYQMSA-N,C[C@@H](NCCCC[C@H](N)C(=O)O)C(=O)O,0.0,0.212765321136
2376,#2594,S,5-(2-chlorophenyl)furan-2-carboxylic acid,PJGGWIHXGHQXMM-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccccc2Cl)o1,0.0,0.212223961949
864,#927,S,ergoloid mesylate,MCGIZFOPUJLDEN-ZUQOLAOUSA-N,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](C)N2C1=O,0.0,0.212146788836
6488,#7120,S,ecamsule,HEAHZSUCFKFERC-UHFFFAOYSA-N,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1,0.0,0.212127864361
289,#310,S,spironolactone,LXMSZDCAJNLERA-ZHYRCANASA-N,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,0.0,0.212023153901
6048,#6596,S,11-[(mercaptocarbonyl)oxy]undecanoic acid,XSZQJZYGKSSUAF-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCOC(=O)S,0.0,0.211933553219
6162,#6713,S,acetylcarnitine,RDHQFKQIGNGIED-MRVPVSSYSA-O,CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,0.0,0.211795255542
389,#418,S,cyclophosphamide,CMSMOCZEIVJLDB-UHFFFAOYSA-N,O=P1(N(CCCl)CCCl)NCCCO1,0.0,0.211447224021
987,#1057,S,ifosfamide,HOMGKSMUEGBAAB-UHFFFAOYSA-N,O=P1(NCCCl)OCCCN1CCCl,0.0,0.211447224021
4071,#4506,S,ecabet,IWCWQNVIUXZOMJ-MISYRCLQSA-N,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,0.0,0.211421713233
5750,#6281,S,4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid,QUAGUFNCKDDJFZ-UHFFFAOYSA-N,O=C(O)N1CCC(Cc2cnc3ccccc3c2)CC1,0.0,0.211248084903
1075,#1150,S,pirbuterol,VQDBNKDJNJQRDG-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0.0,0.211020991206
188,#202,S,chlorthalidone,JIVPVXMEBJLZRO-UHFFFAOYSA-N,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,0.0,0.210659205914
5428,#5953,S,2-chloro-5-[(1s)-1-hydroxy-3-oxo-2h-isoindol-1-yl]benzenesulfonamide,JIVPVXMEBJLZRO-AWEZNQCLSA-N,NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl,0.0,0.210659205914
420,#453,S,succimer,ACTRVOBWPAIOHC-XIXRPRMCSA-N,O=C(O)[C@H](S)[C@H](S)C(=O)O,0.0,0.210452631116
4709,#5208,S,1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-l-proline,OWYKAFABUYXQLE-JTQLQIEISA-N,Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl,0.0,0.210091665387
5280,#5802,S,4-{[(14beta*17alpha)-3-hydroxyestra-1*3*5(10)-trien-17-yl]oxy}-4-oxobutanoic acid,YJPIDPAGJSWWBE-FNIAAEIWSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O,0.0,0.209867402911
202,#219,S,hydromorphone,WVLOADHCBXTIJK-YNHQPCIGSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,0.0,0.209219351411
5464,#5989,S,n-(2-aminoethyl)-p-chlorobenzamide,GBARCMIFTACERW-UHFFFAOYSA-N,O=C(NCCO)c1ccc(Cl)cc1,0.0,0.208887189627
2645,#2903,S,(s)-2-[4-(aminomethyl)-1h-1*2*3-triazol-1-yl]-4-methylpentanoic acid,IAMZCZOWEDXWHW-MRVPVSSYSA-N,CC(C)C[C@H](C(=O)O)n1cc(CN)nn1,0.0,0.20888081193
2331,#2544,S,methyl-carbamic acid ethyl ester,SURZCVYFPAXNGN-UHFFFAOYSA-N,CCOC(=O)NC,0.0,0.208640947938
3266,#3602,S,6-(oxalyl-amino)-1h-indole-5-carboxylic acid,AHWMERGBWWROMM-UHFFFAOYSA-N,O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O,0.0,0.208363831043
5615,#6142,S,5-amino-naphtalene-2-monosulfonate,UWPJYQYRSWYIGZ-UHFFFAOYSA-N,Nc1cccc2cc(S(=O)(=O)O)ccc12,0.0,0.20773935318
70,#79,S,esmolol,AQNDDEOPVVGCPG-UHFFFAOYSA-N,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.207697495818
1683,#1815,S,delta-amino valeric acid,JJMDCOVWQOJGCB-UHFFFAOYSA-N,NCCCCC(=O)O,0.0,0.207453370094
81,#91,S,erythromycin,ULGZDMOVFRHVEP-RWJQBGPGSA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.207287147641
1017,#1087,S,clarithromycin,AGOYDEPGAOXOCK-KCBOHYOISA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.207287147641
734,#788,S,cocaine,ZPUCINDJVBIVPJ-LJISPDSOSA-N,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,0.207163333893
5635,#6162,S,7-{[(cyclohexylamino)carbonyl]amino}heptanoic acid,GYTIWWDVOFXKPF-UHFFFAOYSA-N,O=C(O)CCCCCCNC(=O)NC1CCCCC1,0.0,0.206389605999
177,#191,S,penciclovir,JNTOCHDNEULJHD-UHFFFAOYSA-N,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,0.0,0.206108957529
998,#1068,S,oxymorphone,UQCNKQCJZOAFTQ-ISWURRPUSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,0.205840826035
2990,#3292,S,2-(oxalyl-amino)-4*5*6*7-tetrahydro-thieno[2*3-c]pyridine-3-carboxylic acid,ZIBMATWHOAGNTR-UHFFFAOYSA-N,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,0.0,0.205520763993
436,#470,S,l-carnitine,PHIQHXFUZVPYII-ZCFIWIBFSA-O,C[N+](C)(C)C[C@H](O)CC(=O)O,0.0,0.205020070076
5234,#5754,S,(2s)-2-(4-ethylphenoxy)-3-phenylpropanoic acid,CJMVTSLLWMPEKQ-INIZCTEOSA-N,CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1,0.0,0.204749658704
3209,#3533,S,carboxymethylthio-3-(3-chlorophenyl)-1*2*4-oxadiazol,BGDMJXZYDKFEGJ-UHFFFAOYSA-N,O=C(O)CSc1nc(-c2cccc(Cl)c2)no1,0.0,0.204357355833
5486,#6011,S,n-(3*5-dibromo-4-hydroxyphenyl)benzamide,HKODPZBPODONGO-UHFFFAOYSA-N,O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1,0.0,0.204125076532
1778,#1926,S,equilin,WKRLQDKEXYKHJB-HFTRVMKXSA-N,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,0.0,0.203907683492
2857,#3146,S,2-(4-chlorophenyl)-5-quinoxalinecarboxamide,FLYGLPYJEQPCFY-UHFFFAOYSA-N,NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,0.0,0.203638032079
69,#78,S,lorazepam,DIWRORZWFLOCLC-UHFFFAOYSA-N,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0.0,0.203558743
2327,#2539,S,thiocamphor,AAADKYXUTOBAGS-XCBNKYQSSA-N,CC1(C)[C@@H]2CC[C@@]1(C)C(=S)C2,0.0,0.20338486135
6091,#6640,S,5-(2-chlorophenyl)furan-2-carbohydrazide,XQMRHWSGTVEDFG-UHFFFAOYSA-N,NNC(=O)c1ccc(-c2ccccc2Cl)o1,0.0,0.203312814236
2270,#2473,S,beta-3-cysteine,FYPWENBLKGNTDQ-GSVOUGTGSA-N,NC[C@H](CS)C(=O)O,0.0,0.203245297074
5048,#5559,S,5-heptyl-6-hydroxy-1*3-benzothiazole-4*7-dione,CAPIRLKYURUNFL-UHFFFAOYSA-N,CCCCCCCC1=C(O)C(=O)c2scnc2C1=O,0.0,0.203112602234
2373,#2591,S,(2s*4s)-alpha-campholinic acid,KAXFPJKKGITBPU-RQJHMYQMSA-N,C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C,0.0,0.202930420637
3960,#4378,S,ixabepilone,FABUFPQFXZVHFB-DIZZFTFVSA-N,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,0.0,0.202436164021
1179,#1268,S,furethidine,NNCOZXNZFLUYGG-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCOCC2CCCO2)CC1,0.0,0.202069580555
83,#94,S,succinylcholine,AXOIZCJOOAYSMI-UHFFFAOYSA-N,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0.0,0.201797693968
2250,#2453,S,1*2*5*6-tetrahydro-4h-pyrrolo(3*2*1-ij)quinolin-4-one,XRJLAOUDSILTFT-UHFFFAOYSA-N,O=C1CCc2cccc3c2N1CC3,0.0,0.201688677073
3045,#3351,S,pantothenoylaminoethenethiol,GVPONLWGQFZYSV-VIFPVBQESA-N,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N/C=C/S,0.0,0.201574653387
2745,#3014,S,n-carbamyl-d-methionine,DEWDMTSMCKXBNP-SCSAIBSYSA-N,CSCC[C@@H](NC(N)=O)C(=O)O,0.0,0.201426416636
4875,#5376,S,5-beta-dihydrotestosterone,NVKAWKQGWWIWPM-MISPCMORSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,0.0,0.201240986586
2369,#2586,S,dihydrotestosterone,NVKAWKQGWWIWPM-ABEVXSGRSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.201240986586
1194,#1283,S,delta1-dihydrotestosterone,OKJCFMUGMSVJBG-ABEVXSGRSA-N,C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.0,0.201240986586
4129,#4585,S,7a-methyl-19-nortestosterone,YSGQGNQWBLYHPE-BRIGUCEYSA-N,C[C@@H]1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C21,0.0,0.201240986586
5166,#5684,S,(10alpha*13alpha*14beta*17alpha)-17-hydroxyandrost-4-en-3-one,MUMGGOZAMZWBJJ-KZYORJDKSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,0.0,0.201240986586
475,#511,S,testosterone,MUMGGOZAMZWBJJ-DYKIIFRCSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.201240986586
2329,#2542,S,aetiocholanolone,QGXBDMJGAMFCBF-BNSUEQOYSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,0.0,0.201240986586
4121,#4576,S,perflubron emulsion,WTWWXOGTJWMJHI-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0.0,0.200850248337
898,#962,S,pilocarpine,QCHFTSOMWOSFHM-WPRPVWTQSA-N,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0.0,0.200364202261
2103,#2283,S,2-amino-6-oxo-hexanoic acid,GFXYTQPNNXGICT-YFKPBYRVSA-N,N[C@@H](CCCC=O)C(=O)O,0.0,0.200091436505
2949,#3249,S,5-methoxy-1*2-dimethyl-3-(phenoxymethyl)indole-4*7-dione,JRPJCFILHCLEJI-UHFFFAOYSA-N,COC1=CC(=O)c2c(c(COc3ccccc3)c(C)n2C)C1=O,0.0,0.200057655573
570,#616,S,nateglinide,OELFLUMRDSZNSF-YJEKIOLLSA-N,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0.0,0.199928030372
3585,#3966,S,bishydroxy[2h-1-benzopyran-2-one*1*2-benzopyrone],HIZKPJUTKKJDGA-BETUJISGSA-N,O=C1Oc2ccccc2C(=O)[C@@H]1C[C@H]1C(=O)Oc2ccccc2C1=O,0.0,0.199032306671
2068,#2243,S,gamma(amino)-butyric acid,BTCSSZJGUNDROE-UHFFFAOYSA-N,NCCCC(=O)O,0.0,0.198996320367
427,#461,S,fenfluramine,DBGIVFWFUFKIQN-UHFFFAOYSA-N,CCNC(C)Cc1cccc(C(F)(F)F)c1,0.0,0.198953866959
997,#1067,S,dexfenfluramine,DBGIVFWFUFKIQN-VIFPVBQESA-N,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,0.0,0.198953866959
5861,#6395,S,methyl 4-bromo-n-[8-(hydroxyamino)-8-oxooctanoyl]-l-phenylalaninate,UPYGSQPRAHMDPD-HNNXBMFYSA-N,COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO,0.0,0.198921769857
3669,#4063,S,4-acetamidobenzoic acid,QCXJEYYXVJIFCE-UHFFFAOYSA-N,CC(=O)Nc1ccc(C(=O)O)cc1,0.0,0.198862239718
932,#997,S,phenacemide,XPFRXWCVYUEORT-UHFFFAOYSA-N,NC(=O)NC(=O)Cc1ccccc1,0.0,0.198848068714
476,#512,S,efavirenz,XPOQHMRABVBWPR-ZDUSSCGKSA-N,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,0.0,0.19883993268
4439,#4933,S,d-leucyl-n-(4-carbamimidoylbenzyl)-l-prolinamide,XFNMDMGNNKIXBT-CVEARBPZSA-N,CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.198581412435
5325,#5849,S,n-(3-mercaptopropanoyl)-d-alanine,JIAFOCJABIEPNM-SCSAIBSYSA-N,C[C@@H](NC(=O)CCS)C(=O)O,0.0,0.198442563415
6139,#6690,S,dichloroacetic acid,JXTHNDFMNIQAHM-UHFFFAOYSA-N,O=C(O)C(Cl)Cl,0.0,0.198219195008
109,#121,S,cefotiam,QYQDKDWGWDOFFU-IUODEOHRSA-N,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,0.0,0.198132529855
5141,#5657,S,(3r*5s*7r*12s*13r)-13-formyl-12*14-dihydroxy-3*5*7-trimethyltetradecanoic acid,IXYKBBOQNSGWJZ-JJTUDDRGSA-N,C[C@@H](C[C@H](C)CCCC[C@H](O)[C@H](C=O)CO)C[C@@H](C)CC(=O)O,0.0,0.197717413306
1747,#1886,S,pyridoxamine-5'-phosphate,ZMJGSOSNSPKHNH-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CN)c1O,0.0,0.197468012571
4114,#4569,S,sch-503034,LHHCSNFAOIFYRV-DOVBMPENSA-N,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,0.0,0.197376072407
4626,#5123,S,6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2h)-one,FXFPQPNUMWQRAO-UHFFFAOYSA-N,Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12,0.0,0.196705698967
688,#741,S,drostanolone,IKXILDNPCZPPRV-RFMGOVQKSA-N,C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O,0.0,0.196557849646
5381,#5906,S,n-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide,PJWUXKNZVMEPPH-UHFFFAOYSA-N,CNCCNS(=O)(=O)c1cccc2cnccc12,0.0,0.196383312345
1892,#2053,S,1-hydroxyamine-2-isobutylmalonic acid,CINIOMOBGSHXRK-RXMQYKEDSA-N,CC(C)C[C@@H](C(=O)O)C(=O)NO,0.0,0.196288093925
71,#81,S,ethchlorvynol,ZEHYJZXQEQOSON-UHFFFAOYSA-N,C#CC(O)(C=CCl)CC,0.0,0.195940583944
3858,#4265,S,7*8*10-trimethylbenzo[g]pteridine-2*4(3h*10h)-dione,KPDQZGKJTJRBGU-UHFFFAOYSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C,0.0,0.195776388049
5846,#6380,S,n4-hydroxy-2-isobutyl-n1-(9-oxo-1*8-diaza-tricyclo[10.6.1.013*18]nonadeca-12(19)*13*15*17-tetraen-10-yl)-succinamide,GCBPAPVOMPJQHK-NQIIRXRSSA-N,CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O,0.0,0.19509883225
5816,#6349,S,3-{[(2*2*5*5-tetramethyl-1-oxo-4-phenyl-2*5-dihydro-1h-pyrrolium-3-yl)methyl]disulfanyl}-d-alanine,QYUQBTDVKOREGR-AWEZNQCLSA-O,CC1(C)C(CSSC[C@H](N)C(=O)O)=C(c2ccccc2)C(C)(C)[N+]1=O,0.0,0.194394215941
5636,#6163,S,(1s*2r*3s*4r*5r)-2*3*4-trihydroxy-n-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide,LFSNQOFOMJLHIW-MEBFFEOJSA-N,CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O,0.0,0.19438265264
2281,#2485,S,p-anisic acid,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,COc1ccc(C(=O)O)cc1,0.0,0.194268003106
61,#70,S,ramipril,HDACQVRGBOVJII-JBDAPHQKSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0.0,0.19416116178
1036,#1108,S,metoclopramide,TTWJBBZEZQICBI-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.0,0.194075256586
2456,#2688,S,epothilone b,QXRSDHAAWVKZLJ-DIZZFTFVSA-N,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,0.0,0.193740054965
4253,#4732,S,cabazitaxel,BMQGVNUXMIRLCK-OAGWZNDDSA-N,CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C,0.0,0.193167597055
511,#555,S,epinephrine,UCTWMZQNUQWSLP-VIFPVBQESA-N,CNC[C@H](O)c1ccc(O)c(O)c1,0.0,0.19314776361
2719,#2984,S,5*6-cyclic-tetrahydropteridine,XAZOBOCYEGBXHD-GSVOUGTGSA-N,Nc1nc2c(c(=O)[nH]1)N1C(=O)OC[C@H]1CN2,0.0,0.193057239056
2643,#2901,S,p-aminophenyl-alpha-d-galactopyranoside,MIAKOEWBCMPCQR-RMPHRYRLSA-N,Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0.0,0.192535042763
2354,#2570,S,beta-cyclohexyl-alanine,ORQXBVXKBGUSBA-QMMMGPOBSA-N,N[C@@H](CC1CCCCC1)C(=O)O,0.0,0.192534565926
2259,#2462,S,(3r)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium,VLIGBVLLNSWVMI-INIZCTEOSA-O,N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,0.0,0.192284882069
234,#251,S,sapropterin,FNKQXYHWGSIFBK-UHFFFAOYSA-N,CC(O)C(O)C1CNc2[nH]c(N)nc(=O)c2N1,0.0,0.191893965006
1837,#1991,S,4-oxosebacic acid,XTQIBFVBYWIHIP-UHFFFAOYSA-N,O=C(O)CCCCCC(=O)CCC(=O)O,0.0,0.191492766142
3566,#3943,S,bb-3497,AVDLWYHBABSSHC-CHWSQXEVSA-N,CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C,0.0,0.191449731588
2510,#2749,S,17-dmag,KUFRQPKVAWMTJO-VTPMWEHBSA-N,CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H]1OC(N)=O)C2=O,0.0,0.190924718976
5512,#6038,S,5-hydroxynaphthalene-1-sulfonamide,NFVBVKHGDDDCEA-UHFFFAOYSA-N,NS(=O)(=O)c1cccc2c(O)cccc12,0.0,0.190647393465
591,#639,S,ethotoin,SZQIFWWUIBRPBZ-UHFFFAOYSA-N,CCN1C(=O)NC(c2ccccc2)C1=O,0.0,0.190600901842
5634,#6161,S,6-{[(cyclohexylamino)carbonyl]amino}hexanoic acid,KFTVEPYSUSWBRD-UHFFFAOYSA-N,O=C(O)CCCCCNC(=O)NC1CCCCC1,0.0,0.190544217825
2486,#2721,S,tetrahydrofuran-2-carboxylic acid,UJJLJRQIPMGXEZ-SCSAIBSYSA-N,O=C(O)[C@H]1CCCO1,0.0,0.1903539747
393,#424,S,ciprofloxacin,MYSWGUAQZAJSOK-UHFFFAOYSA-N,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0,0.190110981464
514,#558,S,cefixime,OKBVVJOGVLARMR-QMTHXVAHSA-N,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0.0,0.189676076174
5490,#6016,S,(1s*4r*7ar)-4-butoxy-1-[(1r)-1-formylpropyl]-2*4*5*6*7*7a-hexahydro-1h-isoindole-3-carboxylic acid,WRBRCIHZCYLBFW-KYEXWDHISA-N,CCCCO[C@@H]1CCC[C@@H]2C1=C(C(=O)O)N[C@@H]2[C@H](C=O)CC,0.0,0.189512312412
4304,#4797,S,n-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide,QKGFTDAISIBIBV-UHFFFAOYSA-N,Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1,0.0,0.189430072904
745,#799,S,almotriptan,WKEMJKQOLOHJLZ-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0.0,0.189338490367
4615,#5112,S,5-aminonaphthalene-1-sulfonic acid,DQNAQOYOSRJXFZ-UHFFFAOYSA-N,Nc1cccc2c(S(=O)(=O)O)cccc12,0.0,0.189248710871
1218,#1309,S,benzoylecgonine,GVGYEFKIHJTNQZ-RFQIPJPRSA-N,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,0.0,0.188581004739
5928,#6469,S,4-[(4-bromo-2-{[(3r*5s)-3*5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid,JSVSGWHGYIDZFX-TXEJJXNPSA-N,C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)O)C1,0.0,0.188414692879
3499,#3864,S,3-isopropylmalic acid,RNQHMTFBUSSBJQ-WHFBIAKZSA-N,CC(C)[C@H](C(=O)O)[C@H](O)C(=O)O,0.0,0.188199520111
1406,#1510,S,3-chloroalaninate,ASBJGPTTYPEMLP-UWTATZPHSA-N,N[C@H](CCl)C(=O)O,0.0,0.188029929996
88,#99,S,azithromycin,MQTOSJVFKKJCRP-BICOPXKESA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.1879581213
4782,#5282,S,4-(2-aminoethyl)benzenesulfonyl fluoride,MGSKVZWGBWPBTF-UHFFFAOYSA-N,NCCc1ccc(S(=O)(=O)F)cc1,0.0,0.187950387597
856,#919,S,thalidomide,UEJJHQNACJXSKW-UHFFFAOYSA-N,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.0,0.187733829021
4611,#5108,S,(5r*6e*8z*11z*14z*17z)-5-hydroxyicosa-6*8*11*14*17-pentaenoic acid,FTAGQROYQYQRHF-IBGZPJMESA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O,0.0,0.187700048089
4612,#5109,S,7-(5-deoxy-beta-d-ribofuranosyl)-5-iodo-7h-pyrrolo[2*3-d]pyrimidin-4-amine,NTXUAWGNGBSCRS-TZQXKBMNSA-N,C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.187614709139
5123,#5639,S,epibatidine,NLPRAJRHRHZCQQ-IVZWLZJFSA-N,Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1,0.0,0.187370270491
1975,#2141,S,[[4-(aminomethyl)phenyl]amino]oxo-acetic acid*,RKILOCCSAVHHJT-UHFFFAOYSA-N,NCc1ccc(NC(=O)C(=O)O)cc1,0.0,0.18719728291
451,#486,S,thiopental,IUJDSEJGGMCXSG-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0.0,0.187132880092
4425,#4919,S,(2s)-8-[(tert-butoxycarbonyl)amino]-2-(1h-indol-3-yl)octanoic acid,AWVCKFLATUTBCX-INIZCTEOSA-N,CC(C)(C)OC(=O)NCCCCCC[C@H](C(=O)O)c1c[nH]c2ccccc12,0.0,0.187101766467
30,#39,S,calcidiol,JWUBBDSIWDLEOM-DLBXBJKMSA-N,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O,0.0,0.18703623116
375,#398,S,acetyldigitoxin,HPMZBILYSWLILX-UMDUKNJSSA-N,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O,0.0,0.186949715018
3731,#4130,S,quinestrol,PWZUUYSISTUNDW-VAFBSOEGSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,0.0,0.186857104301
1140,#1229,S,cefpodoxime,WYUSVOMTXWRGEK-NOZJJQNGSA-N,COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,0.0,0.186673894525
1099,#1177,S,cilazapril,HHHKFGXWKKUNCY-FHWLQOOXSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,0.0,0.184520334005
364,#387,S,phenindione,NFBAXHOPROOJAW-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)C1c1ccccc1,0.0,0.184302419424
5380,#5905,S,5-(2-methylpiperazine-1-sulfonyl)isoquinoline,BDVFVCGFMNCYPV-UHFFFAOYSA-N,CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,0.0,0.183889999986
6212,#6774,S,iopanoic acid,OIRFJRBSRORBCM-UHFFFAOYSA-N,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.0,0.183882877231
803,#860,S,physostigmine,PIJVFDBKTWXHHD-HIFRSBDPSA-N,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0.0,0.183679208159
2761,#3030,S,4-fluorotryptophane,DEBQMEYEKKWIKC-QMMMGPOBSA-N,N[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)O,0.0,0.183587223291
4627,#5124,S,(3s)-1-cyclohexyl-n-(3*5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide,YUFADRZDHJKVOT-NSHDSACASA-N,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(C2CCCCC2)C1,0.0,0.183094874024
737,#791,S,paricalcitol,BPKAHTKRCLCHEA-FOPGHSPUSA-N,C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O,0.0,0.182924628258
20,#29,S,calcitriol,GMRQFYUYWCNGIN-ZVUFCXRFSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,0.0,0.182924628258
2766,#3035,S,chromophore (met-tyr-gly),LJIOFGMVTCMLFG-CYBMUJFWSA-N,CSCC[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O,0.0,0.182403445244
4149,#4606,S,acetylcysteine,PWKSKIMOESPYIA-BYPYZUCNSA-N,CC(=O)N[C@@H](CS)C(=O)O,0.0,0.182367995381
4352,#4845,S,2-(2*6-dichlorophenyl)-1*3-benzoxazole-6-carboxylic acid,XVNRKPCHMYOPPL-UHFFFAOYSA-N,O=C(O)c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1,0.0,0.182075574994
4392,#4885,S,1-[(2r)-2-aminobutanoyl]-n-(4-carbamimidoylbenzyl)-l-prolinamide,YHAMQFKGUUSJMU-KGLIPLIRSA-N,CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.181944638491
189,#203,S,ethoxzolamide,OUZWUKMCLIBBOG-UHFFFAOYSA-N,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.0,0.181571513414
4027,#4453,S,tecadenoson,OESBDSFYJMDRJY-BAYCTPFLSA-N,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,0.0,0.181503340602
896,#960,S,orlistat,AHLBNYSZXLDEJQ-FWEHEUNISA-N,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,0.0,0.180951014161
4743,#5243,S,5-(2-chlorobenzyl)-2-furoic acid,YRUPEIZURHOLHV-UHFFFAOYSA-N,O=C(O)c1ccc(Cc2ccccc2Cl)o1,0.0,0.180680975318
180,#194,S,tranexamic acid,GYDJEQRTZSCIOI-LJGSYFOKSA-N,NC[C@H]1CC[C@H](C(=O)O)CC1,0.0,0.180656537414
6023,#6568,S,o-decyl hydrogen thiocarbonate,RFWUWWWJCLPVPT-UHFFFAOYSA-N,CCCCCCCCCCOC(=O)S,0.0,0.180564105511
3272,#3608,S,bromo-wr99210,MPXYCOHVHSXSDC-UHFFFAOYSA-N,CC1(C)NC(=N)NC(=N)N1OCCCOc1ccc(Br)cc1,0.0,0.180304840207
3952,#4370,S,clofedanol,WRCHFMBCVFFYEQ-UHFFFAOYSA-N,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,0.0,0.179916426539
1822,#1975,S,cyclohexane propionic acid,HJZLEGIHUQOJBA-UHFFFAOYSA-N,O=C(O)CCC1CCCCC1,0.0,0.179620102048
4920,#5425,S,5-(hexahydro-2-oxo-1h-thieno[3*4-d]imidazol-6-yl)pentanal,ARDNWGMSCXSPBF-CIUDSAMLSA-N,O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,0.17912209034
865,#928,S,ibuprofen,HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.0,0.178783848882
6395,#6991,S,dexibuprofen,HEFNNWSXXWATRW-JTQLQIEISA-N,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0.0,0.178783848882
2198,#2394,S,nu1025,YJDAOHJWLUNFLX-UHFFFAOYSA-N,Cc1nc2c(O)cccc2c(=O)[nH]1,0.0,0.178221389651
6098,#6648,S,6-hydroxy-1*3-benzothiazole-2-sulfonamide,NOOBQTYVTDBXTL-UHFFFAOYSA-N,NS(=O)(=O)c1nc2ccc(O)cc2s1,0.0,0.1776560992
3907,#4322,S,tanaproget,PYVFWTPEBMRKSR-UHFFFAOYSA-N,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,0.0,0.177617698908
2364,#2580,S,3-(prop-2-ene-1-sulfinyl)-propene-1-thiol,HSVQDVSVQIMRSS-SECBINFHSA-N,C=CC[S@@](=O)C/C=C/S,0.0,0.17754869163
2167,#2357,S,tri-chloro-acetaldehyde,HFFLGKNGCAIQMO-UHFFFAOYSA-N,O=CC(Cl)(Cl)Cl,0.0,0.177407175303
964,#1032,S,bupropion,SNPPWIUOZRMYNY-UHFFFAOYSA-N,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0.0,0.177031189203
1127,#1215,S,neostigmine,ALWKGYPQUAPLQC-UHFFFAOYSA-N,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0.0,0.176768615842
5242,#5762,S,(1r*2s)-2-(5-thioxo-4*5-dihydro-1h-1*2*4-triazol-3-yl)cyclohexanecarboxylic acid,DYLXWYPNDHPRPQ-NTSWFWBYSA-N,O=C(O)[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1,0.0,0.176698625088
809,#868,S,rivastigmine,XSVMFMHYUFZWBK-NSHDSACASA-N,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0.0,0.176605537534
1730,#1867,S,glycochenodeoxycholic acid,GHCZAUBVMUEKKP-GYPHWSFCSA-N,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.175970628858
5508,#6034,S,(1s*4r*9s)-5-(trifluoromethyl)-1*2*3*4-tetrahydro-1*4-methanonaphthalen-9-amine,HHIJEPNAHYLKPE-RNSXUZJQSA-N,N[C@H]1[C@H]2CC[C@@H]1c1c2cccc1C(F)(F)F,0.0,0.175896912813
1902,#2063,S,s-(d-carboxybutyl)-l-homocysteine,BMONDXDFXRPNKQ-ZETCQYMHSA-N,N[C@@H](CCSCCCCC(=O)O)C(=O)O,0.0,0.175188049674
5213,#5732,S,(2e)-3-(4-chlorophenyl)-n-hydroxyacrylamide,YPYUWBDOEMPXSK-UHFFFAOYSA-N,O=C(/C=C/c1ccc(Cl)cc1)NO,0.0,0.175061732531
4713,#5212,S,2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide,IAUZEBLXCOCAFL-JSGCOSHPSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,0.0,0.174924388528
1125,#1212,S,digitoxin,WDJUZGPOPHTGOT-XUDUSOBPSA-N,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0.0,0.174478977919
260,#280,S,digoxin,LTMHDMANZUZIPE-PUGKRICDSA-N,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0.0,0.174478977919
5199,#5718,S,3-chloro-2*2-dimethyl-n-[4-(trifluoromethyl)phenyl]propanamide,QCQZFHOGRCQNIH-UHFFFAOYSA-N,CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1,0.0,0.174334034324
613,#663,S,roxithromycin,RXZBMPWDPOLZGW-HITVVWEBSA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.174242883921
4145,#4602,S,spiramycin,ACTOXUHEUCPTEW-SQVNBSCLSA-N,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1O,0.0,0.174242883921
1394,#1497,S,thio-maltopentaose,HQMKYAZGNUQLJB-MPVXZSPKSA-N,OC[C@@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](S[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](S[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.173897147179
4136,#4592,S,cti-01,XXRCUYVCPSWGCC-UHFFFAOYSA-N,CCOC(=O)C(C)=O,0.0,0.173612326384
2147,#2333,S,(2r)-2-{[formyl(hydroxy)amino]methyl}hexanoic acid,NOSUUIPGNMAALM-ZETCQYMHSA-N,CCCC[C@@H](CN(O)C=O)C(=O)O,0.0,0.173487782478
6156,#6707,S,tauroursodeoxycholic acid,BHTRKEVKTKCXOH-LBSADWJPSA-N,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.1734688133
4119,#4574,S,mgi-114,NICJCIQSJJKZAH-AWEZNQCLSA-N,CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,0.0,0.173426613212
3621,#4007,S,purine riboside,MRWXACSTFXYYMV-QHOPCYEYSA-N,OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@H]1O,0.0,0.173135504127
3296,#3637,S,3-oxo-pentadecanoic acid,CJTNJZWHYGHVCD-UHFFFAOYSA-N,CCCCCCCCCCCCC(=O)CC(=O)O,0.0,0.17253498733
2314,#2524,S,guanosine 5'-diphosphate 2':3'-cyclic monophosphate,NGYWTCOGOZELRS-KHLHZJAASA-N,Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]3O[P@@](=O)(O)O[C@@H]32)c(=O)[nH]1,0.0,0.172392055392
5153,#5669,S,3'*5'-difluorobiphenyl-4-carboxylic acid,VCEFNMHMLWBFNV-UHFFFAOYSA-N,O=C(O)c1ccc(-c2cc(F)cc(F)c2)cc1,0.0,0.172161713243
4801,#5301,S,2-[n'-(4-amino-butyl)-hydrazinocarbonyl]-pyrrolidine-1-carboxylic acid benzyl ester,MOCIXHUQBOUBAK-HNNXBMFYSA-N,NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,0.0,0.171992853284
2880,#3172,S,2-(acetylamino)-2-deoxy-6-o-methyl-alpha-d-allopyranose,YJMIXNAZGREWGZ-REQIZBSHSA-N,C=NC1=N[C@@H]2[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1,0.0,0.171991124749
363,#386,S,oxycodone,BRUQQQPBMZOVGD-XFKAJCMBSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,0.0,0.171840757132
1429,#1536,S,acetoacetic acid,WDJHALXBUFZDSR-UHFFFAOYSA-N,CC(=O)CC(=O)O,0.0,0.17174461484
3712,#4110,S,2-oxobutanoic acid,TYEYBOSBBBHJIV-UHFFFAOYSA-N,CCC(=O)C(=O)O,0.0,0.17174461484
4714,#5213,S,2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide,ACEFOQMQINFMRW-JSGCOSHPSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O,0.0,0.171737760305
2394,#2616,S,5'-deoxy-5'-(methylthio)-tubercidin,WBPLMFVTQMIPLW-MFYTUXHUSA-N,CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.171730741858
3478,#3842,S,palmitoleic acid,SECPZKHBENQXJG-UHFFFAOYSA-N,CCCCCC/C=C/CCCCCCCC(=O)O,0.0,0.17167045176
3635,#4024,S,3*4-dichloroisocoumarin,SUGXUUGGLDCZKB-UHFFFAOYSA-N,O=c1oc(Cl)c(Cl)c2ccccc12,0.0,0.171114042401
1057,#1130,S,lisdexamfetamine,VOBHXZCDAVEXEY-JSGCOSHPSA-N,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,0.0,0.171082392335
4834,#5334,S,azapropazone,WOIIIUDZSOLAIW-NSHDSACASA-N,C=CC[C@@H]1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,0.0,0.171014070511
366,#389,S,tolmetin,UPSPUYADGBWSHF-UHFFFAOYSA-N,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,0.0,0.170943811536
16,#25,S,alpha-linolenic acid,DTOSIQBPPRVQHS-UHFFFAOYSA-N,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0.0,0.170907214284
3875,#4284,S,11-trans-13-trans-15-cis-octadecatrienoic acid,ZSXWVPXJLXTOQQ-UHFFFAOYSA-N,CC/C=C\C=C\C=C\CCCCCCCCCC(=O)O,0.0,0.170907214284
3098,#3405,S,palmitic acid,IPCSVZSSVZVIGE-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)O,0.0,0.170907214284
5501,#6027,S,(2s)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid,TZTPJJNNACUQQR-FQEVSTJZSA-N,O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1,0.0,0.170820102096
279,#300,S,carbachol,VPJXQGSRWJZDOB-UHFFFAOYSA-O,C[N+](C)(C)CCOC(N)=O,0.0,0.170665174723
2727,#2993,S,4-(acetylamino)-3-guanidinobenzoic acid,HIXHCUDMJUERSJ-UHFFFAOYSA-N,CC(=O)Nc1ccc(C(=O)O)cc1NC(N)N,0.0,0.17030313611
2529,#2770,S,2-(oxalyl-amino)-4*7-dihydro-5h-thieno[2*3-c]pyran-3-carboxylic acid,SNNOZMNTPOIDSI-UHFFFAOYSA-N,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2,0.0,0.170229256153
45,#54,S,l-valine,KZSNJWFQEVHDMF-BYPYZUCNSA-N,CC(C)[C@H](N)C(=O)O,0.0,0.170105308294
2881,#3173,S,norcamphor,KPMKEVXVVHNIEY-RITPCOANSA-N,O=C1C[C@@H]2CC[C@H]1C2,0.0,0.170028761029
2020,#2192,S,deoxyguanidinoproclavaminic acid,UYADDEKIZFRINK-ZCFIWIBFSA-N,N=C(N)NCCC[C@H](C(=O)O)N1CCC1=O,0.0,0.169857129455
1964,#2130,S,(3s)-3-amino-1-(cyclopropylamino)heptane-2*2-diol,AYBDGNNJGBFOBQ-VIFPVBQESA-N,CCCC[C@H](N)C(O)(O)CNC1CC1,0.0,0.169847503304
4475,#4970,S,5-hydroxy-3-[(1r)-1-(1h-pyrrol-2-yl)ethyl]-2h-indol-2-one,VWQVBIPGKIAUGA-QMMMGPOBSA-N,C[C@H](C1=c2cc(O)ccc2=NC1=O)c1ccc[nH]1,0.0,0.169671311975
3161,#3478,S,2*3-dideoxyfucose,ZCYMCBOUZXAAJG-JKUQZMGJSA-N,C[C@@H]1O[C@H](O)CC[C@H]1O,0.0,0.169567152858
2395,#2617,S,9-(6-deoxy-alpha-l-talofuranosyl)-6-methylpurine,XJZDIUOABWMPLZ-DLOONRPBSA-N,Cc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](C)O)[C@H](O)[C@H]1O,0.0,0.169479891658
1431,#1538,S,dalfopristin,SUYRLXYYZQTJHF-OQOKHMTHSA-N,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,0.0,0.16934761405
4595,#5092,S,(3s)-1-cyclohexyl-5-oxo-n-phenylpyrrolidine-3-carboxamide,BVUSHGJZBZMDML-ZDUSSCGKSA-N,O=C(Nc1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1,0.0,0.169345349073
4984,#5494,S,cis-4-methyl-n-[(1s)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide,OCZKGSPGDOPDAI-LZWOXQAQSA-N,CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccncc1,0.0,0.169136613607
5698,#6228,S,sulthiame,HMHVCUVYZFYAJI-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,0.0,0.168995589018
4307,#4800,S,2-(2-chloropyridin-4-yl)-4-methyl-1h-isoindole-1*3(2h)-dione,YDJMWNHJNJVVMM-UHFFFAOYSA-N,Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O,0.0,0.168958902359
658,#711,S,cinoxacin,VDUWPHTZYNWKRN-UHFFFAOYSA-N,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0,0.168837353587
6127,#6678,S,salicylamide,SKZKKFZAGNVIMN-UHFFFAOYSA-N,NC(=O)c1ccccc1O,0.0,0.16875000298
2991,#3293,S,4-(3*12*14-trihydroxy-10*13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5h-furan-2-one,SHIBSTMRCDJXLN-VXSBHOQESA-N,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O,0.0,0.168648734689
492,#530,S,mebendazole,OPXLLQIJSORQAM-UHFFFAOYSA-N,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0.0,0.168537825346
3825,#4231,S,camptothecin,VSJKWCGYPAHWDS-FQEVSTJZSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.0,0.168088629842
4424,#4918,S,(2s)-2-(1h-indol-3-yl)pentanoic acid,QRCBLBWFQJDFJQ-JTQLQIEISA-N,CCC[C@H](C(=O)O)c1c[nH]c2ccccc12,0.0,0.16780847311
870,#933,S,tocainide,BUJAGSGYPOAWEI-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)C(C)N,0.0,0.167783364654
5256,#5777,S,3-(1h-tetrazol-5-ylamino)cyclohex-2-en-1-one,REZXFQGPXQJVJG-UHFFFAOYSA-N,O=C1C=C(Nc2nnn[nH]2)CCC1,0.0,0.167680218816
5314,#5838,S,n-(2-oxotetrahydrofuran-3-yl)octanamide,JKEJEOJPJVRHMQ-JTQLQIEISA-N,CCCCCCCC(=O)N[C@H]1CCOC1=O,0.0,0.167023643851
1413,#1519,S,camphor,DSSYKIVIOFKYAU-OIBJUYFYSA-N,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,0.0,0.167003199458
1732,#1869,S,adamantanone,IYKFYARMMIESOX-SPJNRGJMSA-N,O=C1C2CC3CC(C2)CC1C3,0.0,0.167003199458
762,#816,S,salicylic acid,YGSDEFSMJLZEOE-UHFFFAOYSA-N,O=C(O)c1ccccc1O,0.0,0.166961178184
5897,#6431,S,3*4-dihydroxy-9*10-secoandrosta-1(10)*2*4-triene-9*17-dione,YUHVBHDSVLKFNI-NJSLBKSFSA-N,Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12,0.0,0.166694507003
1326,#1423,S,n-methyl-pyridoxal-5'-phosphate,CBNMAKRKGWDQHB-UHFFFAOYSA-O,Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1C,0.0,0.166248053312
765,#819,S,meclofenamic acid,SBDNJUWAMKYJOX-UHFFFAOYSA-N,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.0,0.166145205498
4847,#5348,S,(2s)-2-(butyryloxy)-3-hydroxypropyl nonanoate,JCEXPOMAGTUEEX-AWEZNQCLSA-N,CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC,0.0,0.166054859757
2538,#2780,S,6-(2-oxo-hexahydro-thieno[3*4-d]imidazol-4-yl)-hexanoic acid,CUIOUBJXOZHWNJ-NRPADANISA-N,O=C(O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,0.165760725737
1479,#1591,S,(3s)-tetrahydrofuran-3-yl (1r*2s)-3-[4-((1r)-2-{[(s)-amino(hydroxy)methyl]oxy}-2*3-dihydro-1h-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate,BYWKHOXUUACYRY-CHRNOOLASA-N,N[C@@H](O)O[C@H]1Cc2ccccc2C1[C@H]1CN[C@@](Cc2ccccc2)(C[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)C1=O,0.0,0.165415838361
1672,#1803,S,gabaculine,XFDUHJPVQKIXHO-UHFFFAOYSA-N,Nc1cccc(C(=O)O)c1,0.0,0.165284097195
1923,#2087,S,4-aminobenzoic acid,ALYNCZNDIQEVRV-UHFFFAOYSA-N,Nc1ccc(C(=O)O)cc1,0.0,0.165284097195
3237,#3566,S,nicotinamide 8-bromo-adenine dinucleotide phosphate,MDKMTCCUJSRQGW-ZDYBBARQSA-O,NC(=O)c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4c(Br)nc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.164861232042
3902,#4314,S,ethyl (1e)-2-phenyl-n-(sulfooxy)ethanimidothioate,VZFUNHITNWTQFU-UHFFFAOYSA-N,CCS/C(Cc1ccccc1)=N\OS(=O)(=O)O,0.0,0.164381474257
2399,#2622,S,(4s)-2-[(1e)-1-aminoprop-1-enyl]-4*5-dihydro-1*3-thiazole-4-carboxylic acid,FDEYZMSECWCRCN-RXMQYKEDSA-N,C/C=C(\N)C1=N[C@@H](C(=O)O)CS1,0.0,0.16354008019
4996,#5506,S,n-[(2r*3s)-1-((2s)-2-{[(cyclopentylamino)carbonyl]amino}-3-methylbutanoyl)-2-(1-formyl-1-cyclobutyl)pyrrolidinyl]cyclopropanecarboxamide,GCDRFILPPBOJLM-UFYCRDLUSA-N,CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H](NC(=O)C2CC2)[C@H]1C1(C=O)CCC1,0.0,0.163315340877
3849,#4256,S,2''-o-[n-(3-(aminopropyl)2-aminoethyl]paromomycin,FJVLHNJZMYGVLT-XXJRHLBLSA-N,NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N,0.0,0.16316075623
3850,#4257,S,(2s*3s*4r*5r*6r)-5-amino-2-(aminomethyl)-6-((2r*3r*4r*5s)-5-((1r*2r*3s*5r*6s)-3*5-diamino-2-((2s*3r*4r*5s*6r)-3-amino-4*5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((r)-piperidin-3-ylmethylamin,AHJDGUQMOYBKDU-WUTRCVLTSA-N,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.16316075623
2146,#2332,S,homoserine lactone,QJPWUUJVYOJNMH-GSVOUGTGSA-N,N[C@@H]1CCOC1=O,0.0,0.163081035018
4898,#5402,S,(r)-(+) 5(9bh)-oxo-9b-phenyl-2*3-dihydrothiazolo[2*3-a]isoindol-3-carboxylic acid methyl ester,JYIHODAXBBPFQF-MAUKXSAKSA-N,COC(=O)[C@@H]1CS[C@]2(c3ccccc3)c3ccccc3C(=O)N12,0.0,0.162952810526
5827,#6360,S,6-(2*3*4*5*6*7-hexahydro-2*4*4-trimethyl-1-metyleneinden-2-yl)-3-methylhexa-2*4-dienoic acid,HEVXQLBAMFMFKU-HXUWFJFHSA-N,C=C1C2=C(C[C@@]1(C)C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2,0.0,0.162821799517
1928,#2092,S,n-acetyl-l-citrulline,WMQMIOYQXNRROC-LURJTMIESA-N,CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O,0.0,0.162608325481
1811,#1963,S,5'-o-[(l-methionyl)-sulphamoyl]adenosine,SQDXXTAOGLOMRP-JJWYTCDVSA-N,CSCC[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@@H](N2C=NC3=C(N)NC=N[C@H]32)[C@H](O)[C@H]1O,0.0,0.16190187633
611,#661,S,oxcarbazepine,CTRLABGOLIVAIY-UHFFFAOYSA-N,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0.0,0.161584064364
1111,#1191,S,troleandomycin,LQCLVBQBTUVCEQ-QTFUVMRISA-N,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,0.0,0.161320626736
2051,#2224,S,'5'-o-(n-(l-prolyl)-sulfamoyl)adenosine,LKVJEMXWEODCAY-WTOVGXSXSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O,0.0,0.161239698529
4540,#5037,S,4-chloro-6-(4-piperazin-1-yl-1h-pyrazol-5-yl)benzene-1*3-diol,RFPHEBUOQYYPDO-UHFFFAOYSA-N,Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl,0.0,0.161179304123
1443,#1551,S,fusicoccin,KXTYBXCEQOANSX-UHQKUCIHSA-N,C=CC(C)(C)OC[C@@H]1O[C@H](O[C@H]2C3=C([C@H](C)COC(C)=O)C[C@@H](O)[C@]3(C)/C=C3/[C@H](COC)CC[C@@H]3[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O,0.0,0.16055496037
2316,#2526,S,3*4-dihydro-2h-pyrrolium-5-carboxylate,RHTAIKJZSXNELN-UHFFFAOYSA-N,O=C(O)C1=NCCC1,0.0,0.160341143608
3371,#3721,S,n-[1-hydroxycarboxyethyl-carbonyl]leucylamino-2-methyl-butane,KBIWEWPGBHKYML-RYUDHWBXSA-N,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(=O)O,0.0,0.160289332271
4423,#4917,S,(2s)-2-(1h-indol-3-yl)hexanoic acid,RCBHCHBXRBYJGU-NSHDSACASA-N,CCCC[C@H](C(=O)O)c1c[nH]c2ccccc12,0.0,0.160268262029
3908,#4323,S,tagetitoxin,UVAAUIDYGIWLMB-HGNFPZBQSA-N,CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(C(=O)O)CS[C@@](O)(C(N)=O)[C@@H]1O2,0.0,0.160265401006
3926,#4342,S,salophen-10-propionate iron chelate,SZROMGCAGFCBKR-UHFFFAOYSA-N,O=C(O)CCc1ccc(N/C=C2/C=CC=CC2=O)c(N/C=C2/C=CC=CC2=O)c1,0.0,0.160244986415
3036,#3341,S,purine riboside-5'-monophosphate,MCWDCZIDTUQRHK-QHOPCYEYSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@H]1O,0.0,0.159907132387
2608,#2860,S,7-alpha-d-ribofuranosyl-purine-5'-phosphate,NICKPTPNIMHUHB-QHOPCYEYSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3ncncc32)[C@H](O)[C@H]1O,0.0,0.159907132387
700,#753,S,suprofen,MDKGKXOCJGEUJW-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0.0,0.159644946456
1289,#1385,S,tiaprofenic acid,GUHPRPJDBZHYCJ-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,0.0,0.159644946456
3874,#4283,S,(10e*12z)-octadeca-10*12-dienoic acid,GKJZMAHZJGSBKD-UHFFFAOYSA-N,CCCCC/C=C\C=C\CCCCCCCCC(=O)O,0.0,0.159571781754
1145,#1234,S,nitroxoline,RJIWZDNTCBHXAL-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(O)c2ncccc12,0.0,0.159422248602
5432,#5957,S,5-phenyl-2-keto-valeric acid,MJXXAPORLGKVLB-UHFFFAOYSA-N,O=C(O)C(=O)CCCc1ccccc1,0.0,0.159340798855
2794,#3073,S,beta-amino isobutyrate,QCHPKSFMDHPSNR-GSVOUGTGSA-N,C[C@H](CN)C(=O)O,0.0,0.159337952733
5542,#6068,S,5-(1*4-diazepan-1-sulfonyl)isoquinoline,NGOGFTYYXHNFQH-UHFFFAOYSA-N,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,0.0,0.159313112497
6384,#6980,S,ciglitazone,YZFWTZACSRHJQD-UHFFFAOYSA-N,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,0.0,0.159165307879
6154,#6705,S,dehydroascorbic acid,SBJKKFFYIZUCET-DOAHDZERSA-N,O=C1O[C@H](C(O)CO)C(=O)C1=O,0.0,0.159140393138
665,#718,S,mifepristone,VKHAHZOOUSRJNA-GCNJZUOMSA-N,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,0.0,0.158984690905
4825,#5325,S,2-chloro-4-isopropylamino-6-ethylamino -1*3*5-triazine,MXWJVTOOROXGIU-UHFFFAOYSA-N,CCNc1nc(Cl)nc(NC(C)C)n1,0.0,0.158377841115
252,#272,S,amlodipine,HTIQEAQVCYTUBX-UHFFFAOYSA-N,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,0.0,0.158332139254
6415,#7012,S,levamlodipine,HTIQEAQVCYTUBX-KRWDZBQOSA-N,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,0.0,0.158332139254
2006,#2176,S,4-guanidinobenzoic acid,SXTSBZBQQRIYCU-UHFFFAOYSA-N,N=C(N)Nc1ccc(C(=O)O)cc1,0.0,0.158304721117
5733,#6264,S,3-({3-[(1s*4as*6s*7s*9s*9ar)-1*6-dimethyl-2-oxodecahydro-6*9-epoxy-4a*7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2*4-dihydroxybenzoic acid,XADCWKSMHQPTGH-OFBLZTNGSA-N,C[C@]12C[C@@]34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2,0.0,0.158017456532
2097,#2277,S,4-dimethylamino-n-(6-hydroxycarbamoyethyl)benzamide-n-hydroxy-7-(4-dimethyla minobenzoyl)aminoheptanamide,MXWDXXXCTLNLQS-OAHLLOKOSA-N,CN(C)c1ccc(C(=O)NCCCCCC[C@@H](O)N=O)cc1,0.0,0.157875329256
2695,#2958,S,n5-iminoethyl-l-ornithine,UYZFAUAYFLEHRC-ZCFIWIBFSA-N,CC(=N)NCCC[C@@H](N)C(=O)O,0.0,0.157628297806
4933,#5440,S,7-[(3-chlorobenzyl)oxy]-2-oxo-2h-chromene-4-carbaldehyde,ZOCADHRNWNJARU-UHFFFAOYSA-N,O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12,0.0,0.157597437501
1204,#1293,S,ethylestrenol,AOXRBFRFYPMWLR-XGXHKTLJSA-N,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,0.0,0.157483935356
4,#13,S,pyruvic acid,LCTONWCANYUPML-UHFFFAOYSA-N,CC(=O)C(=O)O,0.0,0.157058909535
2810,#3091,S,1-alpha* 25-dihydroxyl-20-epi-22-oxa-24* 26 *27-trihomovitamin d3,KLZOTDOJMRMLDX-UBKWSMTISA-N,C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)OCCCC(O)(CC)CC)C[C@H](O)C[C@H]1O,0.0,0.15698005259
8,#17,S,l-lysine,KDXKERNSBIXSRK-YFKPBYRVSA-N,NCCCC[C@H](N)C(=O)O,0.0,0.156972318888
2653,#2911,S,d-lysine,KDXKERNSBIXSRK-RXMQYKEDSA-N,NCCCC[C@@H](N)C(=O)O,0.0,0.156972318888
2553,#2797,S,2-aminopimelic acid,JUQLUIFNNFIIKC-YFKPBYRVSA-N,N[C@@H](CCCCC(=O)O)C(=O)O,0.0,0.156915038824
3059,#3365,S,flurbiprofen methyl ester,CPJBKHZROFMSQM-NSHDSACASA-N,COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1,0.0,0.156851217151
291,#312,S,methocarbamol,GNXFOGHNGIVQEH-UHFFFAOYSA-N,COc1ccccc1OCC(O)COC(N)=O,0.0,0.156652003527
5340,#5864,S,(2-bromoethyl)(2-'formyl-4'-aminophenyl) acetate,SMKXVWWBCFWRMP-UHFFFAOYSA-N,Nc1ccc(CC(=O)OCCBr)c(C=O)c1,0.0,0.156605154276
4458,#4952,S,(3r*4r)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine,XDSKICAQKGYYJF-OLZOCXBDSA-N,N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1,0.0,0.156518906355
2255,#2458,S,s-mercaptocysteine,XBKONSCREBSMCS-REOHCLBHSA-N,N[C@@H](CSS)C(=O)O,0.0,0.156518831849
5102,#5617,S,methyl (3s)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate,QKEQESWFLCEUCV-QMMMGPOBSA-N,COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O,0.0,0.156505927444
1217,#1308,S,furazabol,RGLLOUBXMOGLDQ-IVEVATEUSA-N,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.0,0.15644274652
3921,#4336,S,(11e)-octadec-11-enoic acid,UWHZIFQPPBDJPM-UHFFFAOYSA-N,CCCCCC/C=C\CCCCCCCCCC(=O)O,0.0,0.156377971172
3450,#3811,S,oleic acid,ZQPPMHVWECSIRJ-UHFFFAOYSA-N,CCCCCCCC/C=C/CCCCCCCC(=O)O,0.0,0.156377971172
3116,#3424,S,2*4-diaminobutyric acid,OGNSCSPNOLGXSM-VKHMYHEASA-N,NCC[C@H](N)C(=O)O,0.0,0.156232059002
5341,#5865,S,[1-(3-chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl]-carbamic acid tert-butyl ester,GBHYPZDGTWSQFR-AWEZNQCLSA-N,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O,0.0,0.156166568398
625,#677,S,haloprogin,CTETYYAZBPJBHE-UHFFFAOYSA-N,Clc1cc(Cl)c(OCC#CI)cc1Cl,0.0,0.156067445874
4186,#4649,S,cethromycin,PENDGIOBPJLVBT-AMXFZXBBSA-N,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C,0.0,0.156044870615
3532,#3903,S,n-hexylphosphonate ethyl ester,XPLOQMVUXWZLET-UHFFFAOYSA-N,CCCCCC[P@](=O)(O)OCC,0.0,0.155758321285
590,#638,S,isoflurane,PIWKPBJCKXDKJR-UHFFFAOYSA-N,FC(F)OC(Cl)C(F)(F)F,0.0,0.155700936913
2209,#2406,S,fusidic acid,IECPWNUMDGFDKC-WGFOVTNPSA-N,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,0.0,0.155586853623
4191,#4654,S,bevirimat,YJEJKUQEXFSVCJ-WRFMNRASSA-N,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0,0.155586853623
1544,#1661,S,1-ethyl-pyrrolidine-2*5-dione,GHAZCVNUKKZTLG-UHFFFAOYSA-N,CCN1C(=O)CCC1=O,0.0,0.155300885439
359,#382,S,cefotaxime,GPRBEKHLDVQUJE-QMTHXVAHSA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,0.0,0.155279502273
5030,#5541,S,2-(4-(aminomethyl)piperidin-1-yl)-n-(3_cyclohexyl-4-oxo-2*4-dihydroindeno[1*2-c]pyrazol-5-yl)acetamide,AITZHKQVQNLKHI-UHFFFAOYSA-N,NCC1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1,0.0,0.155148416758
1084,#1161,S,josamycin,XJSFLOJWULLJQS-XRUKWLHHSA-N,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,0.0,0.154754415154
2731,#2997,S,3*5*3'*5'-tetrachloro-biphenyl-4*4'-diol,YCYDXOVJXVALHY-UHFFFAOYSA-N,Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl,0.0,0.154582887888
6396,#6992,S,dexketoprofen,DKYWVDODHFEZIM-NSHDSACASA-N,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.0,0.154431700706
826,#888,S,ketoprofen,DKYWVDODHFEZIM-UHFFFAOYSA-N,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.0,0.154431700706
6086,#6635,S,n-[(1s)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide,IRSOCWQJNYLTDD-SFHVURJKSA-N,CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1,0.0,0.154171392322
3320,#3663,S,n-cyclopentyl-n-cyclobutylformamide,DWGVYBRKKSJLNS-UHFFFAOYSA-N,O=CN(C1CCCC1)C1CCC1,0.0,0.154062062502
5924,#6465,S,3-[(3-(2-carboxyethyl)-4-methylpyrrol-2-yl)methylene]-2-indolinone,JNDVEAXZWJIOKB-UHFFFAOYSA-N,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,0.0,0.15375547111
4006,#4427,S,pagoclone,HIUPRQPBWVEQJJ-UHFFFAOYSA-N,CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,0.0,0.153742849827
4744,#5244,S,5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid,JDVLYAYDIMUAAC-UHFFFAOYSA-N,O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1,0.0,0.153349250555
3661,#4052,S,guanidinoethylmercaptosuccinic acid,VKVCLXDFOQQABP-BYPYZUCNSA-N,N=C(N)NCCS[C@@H](CC(=O)O)C(=O)O,0.0,0.153190076351
6015,#6559,S,(6e)-7-{6-[(1e)-oct-1-enyl]-2*3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-6-enoic acid,SRTCYJVIMJMLJO-MKXGPGLRSA-N,CCCCCC/C=C/[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1/C=C/CCCCC(=O)O,0.0,0.153147414327
6313,#6878,S,idebenone,JGPMMRGNQUBGND-UHFFFAOYSA-N,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0.0,0.153127297759
3464,#3827,S,1*2-hydro-1-oxy-3*4-hydro-3-(1-methoxy-2-oxy-3*4-dihydroxypentyl)-8*9-dihydroxy-7-(sec-butyl)-anthracene,XGORHSPGULYMCV-HHYQQTLHSA-N,CC[C@@H](C)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3,0.0,0.153110921383
971,#1039,S,amdinocillin,BWWVAEOLVKTZFQ-NTZNESFSSA-N,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,0.0,0.153072431684
6226,#6788,S,gemeprost,KYBOHGVERHWSSV-VURPSTOHSA-N,CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC,0.0,0.15298974514
3263,#3599,S,[2-(methyleneamine)-4-(4-hydroxy-benzylidine)-5-oxo-4*5-dihydro-imidazol-1-yl]-acetaldehyde,GUQKPGOLRIKTFQ-UHFFFAOYSA-N,NCC1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O,0.0,0.152857109904
2591,#2839,S,guanosine-2'*3'-cyclophosphorothioate,QZEROIIFJLCOOE-PDBXSDAOSA-N,Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H]3O[P@](O)(=S)O[C@@H]32)c(=O)[nH]1,0.0,0.152843683958
6123,#6674,S,diloxanide,GZZZSOOGQLOEOB-UHFFFAOYSA-N,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,0.0,0.152801945806
6076,#6625,S,1*3-cyclohexanediol* 4-methylene-5-[(2e)-[(1s*3as*7as)-octahydro-1-(5-hydroxy-5-methyl-1*3-hexadiynyl)-7a-methyl-4h-inden-4-ylidene]ethylidene]-* (1r*3s*5z),CEEUUHVULXTFGS-AOYLRGCGSA-N,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C#CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,0.0,0.152667969465
1698,#1832,S,3*5-difluorobenzenesulfonamide,MKQPOVUFDWKPNO-UHFFFAOYSA-N,NS(=O)(=O)c1cc(F)cc(F)c1,0.0,0.152621224523
1733,#1870,S,4-carboxycinnamic acid,HAEJSGLKJYIYTB-UHFFFAOYSA-N,O=C(O)/C=C/c1ccc(C(=O)O)cc1,0.0,0.152544647455
832,#894,S,sulfamethoxazole,JLKIGFTWXXRPMT-UHFFFAOYSA-N,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.0,0.152305051684
116,#128,S,pipobroman,NJBFOOCLYDNZJN-UHFFFAOYSA-N,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0.0,0.152152121067
2199,#2395,S,n-cholylglycine,RFDAIACWWDREDC-YUHACDEOSA-N,C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O,0.0,0.152028799057
2295,#2501,S,diethylphosphono group,MJUJXFBTEFXVKU-UHFFFAOYSA-N,CCO[PH](=O)OCC,0.0,0.151893466711
1409,#1513,S,o-phosphoethanolamine,KUQZVISZELWDNZ-UHFFFAOYSA-N,NCCCOP(=O)(O)O,0.0,0.151849403977
878,#941,S,isoprenaline,JWZZKOKVBUJMES-UHFFFAOYSA-N,CC(C)NCC(O)c1ccc(O)c(O)c1,0.0,0.151843637228
2175,#2365,S,cholic acid,BHQCQFFYRZLCQQ-OELDTZBJSA-N,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.151460900903
2912,#3206,S,pyruvamide,FPOLWERNILTNDK-UHFFFAOYSA-N,CC(=O)C(N)=O,0.0,0.150764659047
2092,#2271,S,n-(3-phenyl-2-sulfanylpropanoyl)phenylalanylalanine,CNILVMARPONFBX-JCGIZDLHSA-N,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc1ccccc1)C(=O)O,0.0,0.15068140626
5120,#5635,S,(4z)-2*8:7*12:11*15:14*18:17*22-pentaanhydro-4*5*6*9*10*13*19*20*21-nonadeoxy-d-arabino-d-allo-d-allo-docosa-4*9*20-trienitol,VDRIXSJOPKVWKM-DJKPALJCSA-N,OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O)O[C@H]1CC=CCO[C@@H]1[C@H]4O,0.0,0.150297001004
5535,#6061,S,n-{2-[4-(aminosulfonyl)phenyl]ethyl}acetamide,IIMGUEXQORZTID-UHFFFAOYSA-N,CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0.0,0.150115564466
4916,#5421,S,(2z)-5'-bromo-2*3'-biindole-2'*3(1h*1'h)-dione ammoniate,IEQQJQHHJMQETK-UHFFFAOYSA-N,O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2C1=O,0.0,0.150011315942
1262,#1353,S,chloral hydrate,RNFNDJAIBTYOQL-UHFFFAOYSA-N,OC(O)C(Cl)(Cl)Cl,0.0,0.149639755487
4067,#4500,S,methsuximide,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.0,0.149634197354
5961,#6504,S,3-(hydroxy-phenyl-phosphinoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester,WJTKWTJTOSZMKO-PMOUVXMZSA-N,COC(=O)[C@H]1[C@@H](O[P@@](=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,0.149550482631
1089,#1166,S,cefazolin,MLYYVTUWGNIJIB-BXKDBHETSA-N,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0.0,0.149536579847
2601,#2851,S,3-oxiran-2ylalanine,HKPCHCJYQVJLIZ-DMTCNVIQSA-N,N[C@@H](C[C@@H]1CO1)C(=O)O,0.0,0.14923761785
785,#840,S,pindolol,JZQKKSLKJUAGIC-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.0,0.149190425873
5240,#5760,S,5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-sulfonamide,BHNMMFGOJRIAEZ-LRDDRELGSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O,0.0,0.149091169238
2589,#2837,S,3*5-dichloro-4-[(4-hydroxy-3-isopropylphenoxy)phenylacetic acid,OZYQIQVPUZANTM-UHFFFAOYSA-N,CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O,0.0,0.149060696363
294,#315,S,famciclovir,GGXKWVWZWMLJEH-UHFFFAOYSA-N,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0.0,0.149017333984
4076,#4511,S,mpc-7869,SYTBZMRGLBWNTM-SNVBAGLBSA-N,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0.0,0.148994103074
552,#597,S,flurbiprofen,SYTBZMRGLBWNTM-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0.0,0.148994103074
1961,#2127,S,12-bromododecanoic acid,YYKBWYBUCFHYPR-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCBr,0.0,0.148979857564
1819,#1972,S,laevulinic acid,JOOXCMJARBKPKM-UHFFFAOYSA-N,CC(=O)CCC(=O)O,0.0,0.148210972548
6074,#6623,S,cyclohexylmethyl-2*3-dihydroxy-5-methyl-hexylamide,KGYZGGUJJIVOQX-MELADBBJSA-N,CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1,0.0,0.147901847959
3928,#4346,S,bithionol,JFIOVJDNOJYLKP-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.0,0.147852599621
3755,#4155,S,5-iodotubercidin,WHSIXKUPQCKWBY-IOSLPCCCSA-N,Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.147820115089
6435,#7035,S,phenylacetic acid,WLJVXDMOQOGPHL-UHFFFAOYSA-N,O=C(O)Cc1ccccc1,0.0,0.147741734982
5081,#5596,S,deamino-methyl-phenylalanine,MCIIDRLDHRQKPH-QMMMGPOBSA-N,C[C@@H](Cc1ccccc1)C(=O)O,0.0,0.147741734982
3048,#3354,S,2-methylbutanoic acid,WLAMNBDJUVNPJU-SCSAIBSYSA-N,CC[C@@H](C)C(=O)O,0.0,0.147741734982
1279,#1372,S,ursodeoxycholic acid,RUDATBOHQWOJDD-UZVSRGJWSA-N,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.147519141436
4255,#4735,S,chenodeoxycholic acid,RUDATBOHQWOJDD-BSWAIDMHSA-N,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.147519141436
2944,#3243,S,deoxycholic acid,KXGVEGMKQFWNSR-LLQZFEROSA-N,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,0.0,0.147519141436
4182,#4645,S,doxercalciferol,HKXBNHCUPKIYDM-CEANPDOUSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O,0.0,0.147479280829
2532,#2773,S,5-hydroxy norvaline,CZWARROQQFCFJB-BYPYZUCNSA-N,N[C@@H](CCCO)C(=O)O,0.0,0.147465974092
2984,#3286,S,1-[(2-amino-6*9-dihydro-1h-purin-6-yl)oxy]-3-methyl-2-butanol,BEXUQVHWMLPYKY-UHFFFAOYSA-N,CC(C)C(=O)COc1nc(N)nc2nc[nH]c12,0.0,0.147435039282
3016,#3321,S,12-hydroxydodecanoic acid,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCCO,0.0,0.146877080202
1688,#1820,S,butenoic acid,LDHQCZJRKDOVOX-UHFFFAOYSA-N,C/C=C/C(=O)O,0.0,0.146559894085
1872,#2031,S,prostaglandin b2,PRFXRIUZNKLRHM-KRWDZBQOSA-N,CCCCC[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1,0.0,0.146547421813
5531,#6057,S,(5r*7r*8s*9s*10r)-7-(hydroxymethyl)-3-phenyl-1*6-dioxa-2-azaspiro[4.5]dec-2-ene-8*9*10-triol,YLTDNVVQKRHCJP-RKQHYHRCSA-N,OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.146180927753
3417,#3773,S,cefotaxime group,MXZSNCHJXJJUNP-CLAHSXSESA-N,CO/N=C(/C(=O)N[C@H](C=O)[C@H]1NC(C(=O)O)=C(CC(=O)OC)CS1)c1csc(N)n1,0.0,0.146116152406
6225,#6787,S,glibornuride,RMTYNAPTNBJHQI-LLDVTBCESA-N,Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1,0.0,0.145697683096
400,#432,S,pyridostigmine,RVOLLAQWKVFTGE-UHFFFAOYSA-N,CN(C)C(=O)Oc1ccc[n+](C)c1,0.0,0.145338326693
4234,#4706,S,seproxetine,WIQRCHMSJFFONW-HNNXBMFYSA-N,NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.0,0.145227238536
578,#625,S,riluzole,FTALBRSUTCGOEG-UHFFFAOYSA-N,Nc1nc2ccc(OC(F)(F)F)cc2s1,0.0,0.145189598203
108,#120,S,enflurane,JPGQOUSTVILISH-UHFFFAOYSA-N,FC(F)OC(F)(F)C(F)Cl,0.0,0.145017161965
3321,#3664,S,para-coumaric acid,NGSWKAQJJWESNS-UHFFFAOYSA-N,O=C(O)/C=C/c1ccc(O)cc1,0.0,0.144995734096
1327,#1424,S,(5r)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4*5-dihydropyridazin-3(2h)-one,QNURTFDBHAQRSI-HNNXBMFYSA-N,C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1,0.0,0.144987776875
4078,#4513,S,eldecalcitol,FZEXGDDBXLBRTD-NHGKKTCZSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,0.0,0.144928857684
3358,#3705,S,2-nitro-p-cresol,SYDNSSSQVSOXTN-UHFFFAOYSA-N,Cc1ccc(O)c([N+](=O)[O-])c1,0.0,0.14474837482
6437,#7037,S,cimetropium,QVVOZYKELHAIPX-WVHCHWADSA-N,C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.144557207823
5465,#5990,S,2-(1*3-thiazol-4-yl)-1h-benzimidazole-5-sulfonamide,KGMVTZZDGKDTEU-UHFFFAOYSA-N,NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1,0.0,0.144338577986
2809,#3090,S,cephalothin group,UUWFGEKEQSCSMB-IAQYHMDHSA-N,COC(=O)CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1,0.0,0.144124954939
5608,#6135,S,myristic acid,TUNFSRHWOTWDNC-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)O,0.0,0.143993467093
3042,#3348,S,9-(2-deoxy-beta-d-ribofuranosyl)-6-methylpurine,SJXRKKYXNZWKDB-HRDYMLBCSA-N,Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1,0.0,0.143951296806
3114,#3421,S,2-(n-morpholino)-ethanesulfonic acid,SXGZJKUKBWWHRA-UHFFFAOYSA-N,O=S(=O)(O)CCN1CCOCC1,0.0,0.143899723887
6483,#7105,S,protirelin,XNSAINXGIQZQOO-SRVKXCTJSA-N,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0,0.143679246306
4619,#5116,S,5-[(z)-(5-chloro-2-oxo-1*2-dihydro-3h-indol-3-ylidene)methyl]-n-(diethylamino)ethyl]-2*4-dimethyl-1h-pyrrole-3-carboxamide,FIRPCWHHIWFKCD-UHFFFAOYSA-N,CNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,0.0,0.143604457378
2299,#2505,S,7-(1-methyl-1*2*3-triazol-4-yl)-6-formyl-2*7-dihydro-[1*4]thiazepine-3-carboxylic acid* brl42715* c6-(n1-methyl-1*2*3-triazolylmethylene)penem,BCPHJDLBOJMWOD-SECBINFHSA-N,Cn1cc([C@@H]2SC=C(C(=O)O)NC=C2C=O)nn1,0.0,0.14329752326
2621,#2875,S,(1'r*2's)-9-(2-hydroxy-3'-keto-cyclopenten-1-yl)adenine,RQPALADHFYHEHK-CHKWXVPMSA-N,Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](O)[C@H]1O,0.0,0.142981871963
867,#930,S,benzylpenicillin,JGSARLDLIJGVTE-MBNYWOFBSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.142980143428
468,#504,S,paramethadione,VQASKUSHBVDKGU-UHFFFAOYSA-N,CCC1(C)OC(=O)N(C)C1=O,0.0,0.142970085144
221,#238,S,trimethadione,IRYJRGCIQBGHIV-UHFFFAOYSA-N,CN1C(=O)OC(C)(C)C1=O,0.0,0.142970085144
1337,#1434,S,trans-2-hydroxycinnamic acid,PMOWTIHVNWZYFI-UHFFFAOYSA-N,O=C(O)/C=C/c1ccccc1O,0.0,0.142945587635
1449,#1558,S,1-amino-2*3-dihydroxy-5-hydroxymethyl cyclohex-5-ene,BMZJPVSGERKRHP-RRKCRQDMSA-N,N[C@H]1C=C(CO)C[C@@H](O)[C@@H]1O,0.0,0.142914459109
3501,#3866,S,2-[4-(4-chlorophenyl)cyclohexylidene]-3*4-dihydroxy-1(2h)-naphthalenone,HKIDMHSZRQSXJE-UHFFFAOYSA-N,O=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21,0.0,0.142769917846
2911,#3205,S,alpha-benzyl-aminobenzyl-phosphonic acid,SLMGIUOAZCYKPE-CQSZACIVSA-N,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccc1,0.0,0.142743140459
3171,#3490,S,3-phenylpyruvic acid,BTNMPGBKDVTSJY-UHFFFAOYSA-N,O=C(O)C(=O)Cc1ccccc1,0.0,0.1426551193
1853,#2010,S,benzoylformic acid,FAQJJMHZNSSFSM-UHFFFAOYSA-N,O=C(O)C(=O)c1ccccc1,0.0,0.142644241452
5293,#5816,S,[(3r)-7-nitro-1*2*3*4-tetrahydroisoquinolin-3-yl]methanol,RNUCRXHRBPLYTA-SECBINFHSA-N,O=[N+]([O-])c1ccc2c(c1)CN[C@@H](CO)C2,0.0,0.142616823316
6308,#6873,S,edoxaban,HGVDHZBSSITLCT-JLJPHGGASA-N,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,0.0,0.142615973949
2238,#2439,S,cd564,RWYREGSYPCNZTL-UHFFFAOYSA-N,CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,0.0,0.142556294799
2602,#2853,S,stearic acid,QIQXTHQIDYTFRH-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)O,0.0,0.142461612821
38,#47,S,dihomo-gamma-linolenic acid,HOBAELRKJCKHQD-UHFFFAOYSA-N,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,0.0,0.142461612821
478,#515,S,clorazepate,XDDJGVMJFWAHJX-UHFFFAOYSA-N,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,0.0,0.142443269491
2861,#3152,S,equilenin,PDRGHUMCVRDZLQ-WMZOPIPTSA-N,C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O,0.0,0.142441749573
4502,#4997,S,3-(indol-3-yl) lactate,XGILAAMKEQUXLS-JTQLQIEISA-N,O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12,0.0,0.142392233014
3785,#4187,S,naphthalene-2*6-disulfonic acid,FITZJYAVATZPMJ-UHFFFAOYSA-N,O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1,0.0,0.142352581024
2102,#2282,S,pd150606,MXQYDIIKDPMYMF-QMMMGPOBSA-N,O=C(O)[C@@H](S)Cc1ccc(I)cc1,0.0,0.142328009009
4276,#4767,S,viomycin,GXFAIFRPOKBQRV-XYMATORPSA-N,N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1,0.0,0.142250552773
9,#18,S,l-arginine,ODKSFYDXXFIFQN-BYPYZUCNSA-N,N=C(N)NCCC[C@H](N)C(=O)O,0.0,0.142189413309
2609,#2861,S,d-cysteine,XUJNEKJLAYXESH-UWTATZPHSA-N,N[C@H](CS)C(=O)O,0.0,0.142179831862
35,#44,S,l-cysteine,XUJNEKJLAYXESH-REOHCLBHSA-N,N[C@@H](CS)C(=O)O,0.0,0.142179831862
6431,#7029,S,tegafur,WFWLQNSHRPWKFK-UHFFFAOYSA-N,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0.0,0.142061576247
1253,#1344,S,cloxazolam,ZIXNZOBDFKSQTC-UHFFFAOYSA-N,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,0.0,0.141824185848
4575,#5072,S,(2s*3s)-3-amino-4-[(3s)-3-fluoropyrrolidin-1-yl]-n*n-dimethyl-4-oxo-2-(trans-4-[1*2*4]triazolo[1*5-a]pyridin-5-ylcyclohexyl)butanamide,ZPWDKZWKUOYOHA-UKSSEWCLSA-N,CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1,0.0,0.141752034426
4677,#5176,S,7-carboxy-5-hydroxy-12*13-dihydro-6h-indolo[2*3-a]pyrrolo[3*4-c]carbazole,LTOZELYBRTWMHC-UHFFFAOYSA-N,O=C(O)c1[nH]c(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12,0.0,0.141738414764
2047,#2220,S,2*6*8-trimethyl-3-amino-9-benzyl-9-methoxynonanoic acid,SWTFXINHZPXNOX-DZBHQSCQSA-N,CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(=O)O,0.0,0.141676187515
22,#31,S,l-cystine,LEVWYRKDKASIDU-IMJSIDKUSA-N,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,0.0,0.14114125073
1616,#1742,S,cholesterol-sulfate,BHYOQNUELFTYRT-MFYRMPRMSA-N,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)[C@@H]3CC[C@@]21C,0.0,0.141096696258
246,#265,S,treprostinil,PAJMKGZZBBTTOY-ZFORQUDYSA-N,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,0.0,0.141038641334
243,#262,S,meprobamate,NPPQSCRMBWNHMW-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(N)=O,0.0,0.140988275409
617,#668,S,estradiol,VOXZDWNPVJITMN-ZBRFXRBCSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,0.140896201134
3750,#4150,S,2-amino-4-chloro-3-hydroxybenzoic acid,VWEPFJPQZFIOAU-UHFFFAOYSA-N,Nc1c(C(=O)O)ccc(Cl)c1O,0.0,0.140799209476
1922,#2086,S,s-methyl thiocysteine group,PYFNLWPQPNXHCS-GSVOUGTGSA-N,CSSC[C@@H](N)C(=O)O,0.0,0.140496626496
3512,#3878,S,7-(2-amino-2-phenyl-acetylamino)-3-chloro-8-oxo-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid,JAPHQRWPEGVNBT-IJLUTSLNSA-N,N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,0.0,0.140436410904
314,#336,S,loracarbef,JAPHQRWPEGVNBT-UTUOFQBUSA-N,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,0.0,0.140436410904
780,#834,S,dirithromycin,WLOHNSSYAXHWNR-DWIOZXRMSA-N,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,0.0,0.139686748385
1813,#1966,S,6-hydroxy-d-norleucine,OLUWXTFAPJJWPL-YFKPBYRVSA-N,N[C@@H](CCCCO)C(=O)O,0.0,0.139382243156
2819,#3101,S,thymine,RWQNBRDOKXIBIV-UHFFFAOYSA-N,Cc1c[nH]c(=O)[nH]c1=O,0.0,0.139338448644
5292,#5815,S,(1ar*8s*13s*14s*15ar)-5*13*14-trihydroxy-3-methoxy-8-methyl-8*9*13*14*15*15a-hexahydro-6h-oxireno[k][2]benzoxacyclotetradecine-6*12(1ah)-dione,SSNQAUBBJYCSMY-LWQPPDATSA-N,COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,0.0,0.1391774863
3544,#3916,S,6-hydroxydopa quinone,AGMJSPIGDFKRRO-YFKPBYRVSA-N,N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(=O)O,0.0,0.138948395848
3706,#4103,S,3-deaza-adenosine,DBZQFUNLCALWDY-WGNDUZGJSA-N,Nc1nccc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.138529613614
2670,#2930,S,2-amino-3-mercapto-propionamide,YEDNBEGNKOANMB-UWTATZPHSA-N,NC(=O)[C@H](N)CS,0.0,0.138391926885
1130,#1219,S,danazol,POZRVZJJTULAOH-LHZXLZLDSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.138043165207
3982,#4401,S,oleoyl estrone,IMIPDPVHGGHVNH-VJDBLQRPSA-N,CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0.0,0.138003304601
1181,#1270,S,ethylmorphine,OGDVEMNWJVYAJL-LEPYJNQMSA-N,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.137931168079
4113,#4568,S,faropenem medoxomil,JQBKWZPHJOEQAO-DVPVEWDBSA-N,Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,0.0,0.137868508697
1610,#1736,S,4-[2-(3-benzyloxycarbonylamino-4-cyclohexyl-1-hydroxy-2-oxo-butylamino)-5-guanidino-pentanoylamino]-4-(1-carboxy-2-cyclohexyl-ethylcarbamoyl)-butyric acid,LKCWMWZIRUHWBW-GOGZTAQTSA-N,N=C(N)NCCC[C@@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(=O)O,0.0,0.137864649296
2078,#2255,S,(4s)-5-fluoro-l-leucine,FHOARJRQRXAPOF-WHFBIAKZSA-N,C[C@H](CF)C[C@H](N)C(=O)O,0.0,0.137698188424
5126,#5642,S,3-(5-methoxy-1h-indol-3-yl)propanoic acid,ZLSZCJIWILJKMR-UHFFFAOYSA-N,COc1ccc2[nH]cc(CCC(=O)O)c2c1,0.0,0.13760855794
2796,#3075,S,3[n-morpholino]propane sulfonic acid,DVLFYONBTKHTER-UHFFFAOYSA-N,O=S(=O)(O)CCCN1CCOCC1,0.0,0.137589767575
2509,#2748,S,alpha-ribazole-5'-phosphate derivative,YPYFPLLZCVEYCS-NNYUYHANSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@H]1O,0.0,0.137563988566
49,#58,S,lipoic acid,AGBQKNBQESQNJD-UHFFFAOYSA-N,O=C(O)CCCCC1CCSS1,0.0,0.13719907403
2582,#2830,S,nicotinamide adenine dinucleotide cyclohexanone,HTFHWJHTWKCYLR-RMBGOBTOSA-O,NC(=O)c1c[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1[C@@H]1CCCCC1=O,0.0,0.137154534459
5995,#6539,S,9-acetyl-2*3*4*9-tetrahydro-1h-carbazol-1-one,MIGJEXKBUJPKJF-UHFFFAOYSA-N,CC(=O)n1c2c(c3ccccc31)CCCC2=O,0.0,0.137090831995
2069,#2244,S,isobutyric acid,KQNPFQTWMSNSAP-UHFFFAOYSA-N,CC(C)C(=O)O,0.0,0.137036830187
3071,#3377,S,propanoic acid,XBDQKXXYIPTUBI-UHFFFAOYSA-N,CCC(=O)O,0.0,0.137036830187
5043,#5554,S,n-dodecyl-n*n-dimethylglycinate,DVEKCXOJTLDBFE-UHFFFAOYSA-O,CCCCCCCCCCCC[N+](C)(C)CC(=O)O,0.0,0.13682731986
6165,#6716,S,hydroxyproline,PMMYEEVYMWASQN-WUCPZUCCSA-N,O=C(O)C1C[C@H](O)CN1,0.0,0.136678442359
1225,#1316,S,androstenediol,QADHLRWLCPCEKT-LOVVWNRFSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.136332944036
1969,#2135,S,hydroxyethylcysteine,MWFRVMDVLYIXJF-BYPYZUCNSA-N,N[C@@H](CSCCO)C(=O)O,0.0,0.136311501265
13,#22,S,l-ornithine,AHLPHDHHMVZTML-BYPYZUCNSA-N,NCCC[C@H](N)C(=O)O,0.0,0.136142998934
4140,#4597,S,obeticholic acid,ZXERDUOLZKYMJM-ZWECCWDJSA-N,CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O,0.0,0.136080384254
5284,#5806,S,alpha-hydroxyfarnesylphosphonic acid,IJNCEETVCWDDQB-KFWWJZLASA-N,CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O,0.0,0.136061608791
1767,#1909,S,9*10-deepithio-9*10-didehydroacanthifolicin,QNDVLZJODHBUFM-OGBGQVPJSA-N,C=C1[C@H](O)[C@H]2O[C@@]3(CC[C@@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@]5(O[C@@H](C[C@@](C)(O)C(=O)O)CC[C@@H]5O)O4)O3)CC[C@H]2O[C@H]1[C@@H](O)C[C@H](C)[C@@H]1O[C@]2(CCCCO2)CC[C@H]1C,0.0,0.135923564434
5291,#5814,S,3-[(2*2-dimethylpropanoyl)amino]-n-1*3-thiazol-2-ylpyridine-2-carboxamide,CAVCWRXFMNCBCM-UHFFFAOYSA-N,CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1,0.0,0.135788008571
1105,#1184,S,aprobarbital,UORJNBVJVRLXMQ-UHFFFAOYSA-N,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,0.0,0.135779365897
3184,#3504,S,3-chloro-4-hydroxyphenylglycine,FLZDFFKRJPLFGS-ZETCQYMHSA-N,N[C@H](C(=O)O)c1ccc(O)c(Cl)c1,0.0,0.135657697916
3631,#4019,S,alpha-aminobutyric acid,QWCKQJZIFLGMSD-GSVOUGTGSA-N,CC[C@@H](N)C(=O)O,0.0,0.135596990585
5674,#6204,S,(3r)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3*4-dihydro-2h-1*2-benzothiazine 1*1-dioxide,QZBQVXXESPXFPZ-QGZVFWFLSA-N,CN1CCN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@@H](C2CCCC2)C3)CC1,0.0,0.13559654355
813,#872,S,azathioprine,LMEKQMALGUDUQG-UHFFFAOYSA-N,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,0.0,0.135147213936
1072,#1146,S,lumiracoxib,KHPKQFYUPIUARC-UHFFFAOYSA-N,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,0.0,0.135084480047
6432,#7030,S,gimeracil,ZPLQIPFOCGIIHV-UHFFFAOYSA-N,O=c1cc(O)c(Cl)c[nH]1,0.0,0.135058194399
344,#367,S,rimantadine,UBCHPRBFMUDMNC-UHFFFAOYSA-N,CC(N)C12CC3CC(CC(C3)C1)C2,0.0,0.135045155883
858,#921,S,memantine,BUGYDGFZZOZRHP-UHFFFAOYSA-N,CC12CC3CC(C)(C1)CC(N)(C3)C2,0.0,0.135045155883
3670,#4064,S,camphane,BEWYHVAWEKZDPP-WAAGHKOSSA-N,CC12CCC(CC1)C2(C)C,0.0,0.135045155883
503,#544,S,mecamylamine,IMYZQPCYWPFTAG-UHFFFAOYSA-N,CNC1(C)C2CCC(C2)C1(C)C,0.0,0.135045155883
3658,#4049,S,(2s)-2*8-diaminooctanoic acid,KMPBBRFCAYFTMR-ZETCQYMHSA-N,NCCCCCC[C@H](N)C(=O)O,0.0,0.134785935283
2671,#2931,S,4-[(10s*14s*18s)-18-(2-amino-2-oxoethyl)-14-(1-naphthylmethyl)-8*17*20-trioxo-7*16*19-triazaspiro[5.14]icos-11-en-10-yl]benzylphosphonic acid,RHYFMOCFCFUTNH-OBWKWBNQSA-N,NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O,0.0,0.134729325771
6009,#6553,S,methyl n-[(2s*3r)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-d-alanyl-d-leucinate,BMHZOSJVDHAFEE-SVGFKBNWSA-N,COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1,0.0,0.134420886636
2237,#2438,S,3-indolebutyric acid,JTEDVYBZBROSJT-UHFFFAOYSA-N,O=C(O)CCCc1c[nH]c2ccccc12,0.0,0.133909732103
1618,#1744,S,coenzyme a,RGJOEKWQDUBAIZ-VPHNIEJBSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS,0.0,0.13383705914
4914,#5419,S,5-amino-2*4*6-tribromobenzene-1*3-dicarboxylic acid,KGKQFJKPOZCZLD-UHFFFAOYSA-N,Nc1c(Br)c(C(=O)O)c(Br)c(C(=O)O)c1Br,0.0,0.133793234825
467,#503,S,candoxatril,ZTWZVMIYIIVABD-OEMFJLHTSA-N,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,0.0,0.133710592985
5633,#6160,S,4-{[(cyclohexylamino)carbonyl]amino}butanoic acid,WSVFRGGLURJIMG-UHFFFAOYSA-N,O=C(O)CCCNC(=O)NC1CCCCC1,0.0,0.133694320917
3461,#3824,S,tris(hydroxyethyl)aminomethane,GKODZWOPPOTFGA-UHFFFAOYSA-N,NC(CCO)(CCO)CCO,0.0,0.133169606328
4293,#4785,S,(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide,WXYKSWZWRHMJTE-KRWDZBQOSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCC2)cc1,0.0,0.132897675037
3953,#4371,S,cyclandelate,WZHCOOQXZCIUNC-UHFFFAOYSA-N,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,0.0,0.132722020149
3524,#3892,S,2-[(formyl-hydroxy-amino)-methyl]-heptanoic acid [1-(2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-amide,XJLATMLVMSFZBN-VYDXJSESSA-N,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,0.0,0.132720902562
927,#992,S,trimethaphan,CHQOEHPMXSHGCL-UHFFFAOYSA-N,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,0.0,0.132482931018
127,#139,S,methysergide,KPJZHOPZRAFDTN-NQUBZZJWSA-N,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0.0,0.13243766129
437,#471,S,enalapril,GBXSMTUPTTWBMN-XIRDDKMYSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.132342129946
41,#50,S,nadh,BOPGDPNILDQYTO-NNYOXOHSSA-N,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,0.0,0.132310733199
3156,#3472,S,prostaglandin g2,SGUKUZOVHSFKPH-BRIYLRKRSA-N,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O)OO,0.0,0.132310554385
736,#790,S,zonisamide,UBQNRHZMVUUOMG-UHFFFAOYSA-N,NS(=O)(=O)Cc1noc2ccccc12,0.0,0.132268354297
3357,#3703,S,(2s*3r)-3-amino-2-hydroxy-5-(ethylsulfanyl)pentanoyl-((s)-(-)-(1-naphthyl)ethyl)amide,AIIOXZPEXXZCML-KKXDTOCCSA-N,CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12,0.0,0.132239997387
5551,#6077,S,11-mercaptoundecanoic acid,GWOLZNVIRIHJHB-UHFFFAOYSA-N,O=C(O)CCCCCCCCCCS,0.0,0.131957903504
884,#947,S,dihydrotachysterol,ILYCWAKSDCYMBB-QHOORVTFSA-N,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C,0.0,0.13189829886
4536,#5033,S,6-amino-benzo[de]isoquinoline-1*3-dione,SSMIFVHARFVINF-UHFFFAOYSA-N,Nc1ccc2c3c(cccc13)C(=O)NC2=O,0.0,0.131706058979
5833,#6366,S,3-(carboxyamide(2-carboxyamide-2-tertbutylethyl))pentan,UVHRROJQACYJNP-JTQLQIEISA-N,CCC(CC)NC(=O)C[C@@H](C(N)=O)C(C)(C)C,0.0,0.131400540471
5415,#5940,S,(5r)-n*n-diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4*5*6*7-tetrahydro-1-benzothiophene-3-carboxamide,UQKSYQYWUHUIEH-GFCCVEGCSA-N,CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2,0.0,0.131284698844
2597,#2846,S,1-beta-ribofuranosyl-1*3-diazepinone,MEPCJRCEYSZBDO-RBXMUDONSA-N,O=C1NC=CC=CN1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.131240665913
801,#858,S,cyclopentolate,SKYSRIRYMSLOIN-UHFFFAOYSA-N,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0.0,0.131109505892
5500,#6026,S,6*8-dimercapto-octanoic acid amide,VLYUGYAKYZETRF-SSDOTTSWSA-N,NC(=O)CCCC[C@@H](S)CCS,0.0,0.13103659451
5559,#6085,S,methyl 4-(2*3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate,BLXSEOJIXHWXQJ-UHFFFAOYSA-N,COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O,0.0,0.130750522017
331,#353,S,sodium tetradecyl sulfate,GROJOWHVXQYQGN-UHFFFAOYSA-N,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,0.0,0.130568683147
3488,#3853,S,methylumbelliferyl chitotriose,BNYGKUQXGBVTRE-JWEWQUBASA-N,CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](Oc4ccc5c(C)cc(=O)oc5c4)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.130413204432
4146,#4603,S,sulfathiazole,JNMRHUJNCSQMMB-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.130080908537
4649,#5147,S,(2r)-2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}propene-1-sulfonamide,YMJHMJLNQLVUAV-KBPBESRZSA-N,C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,0.0,0.130060017109
2258,#2461,S,9-hydroxypropyladenine* r-isomer,MJZYTEBKXLVLMY-RXMQYKEDSA-N,C[C@@H](O)Cn1cnc2c(N)ncnc21,0.0,0.129983693361
3262,#3598,S,3-[(5s)-1-acetyl-3-(2-chlorophenyl)-4*5-dihydro-1h-pyrazol-5-yl]phenol,QBZAPFWYAPXRGQ-KRWDZBQOSA-N,CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccc(O)c1,0.0,0.129864379764
3179,#3498,S,5-n-allyl-arginine,ZPQWZDPOLXVMOU-ZETCQYMHSA-N,C=CCNC(=N)NCCC[C@H](N)C(=O)O,0.0,0.129780292511
605,#655,S,alprostadil,GMVPRGQOIOIIMI-DODZYUBVSA-N,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0.0,0.129753023386
4699,#5198,S,[{2-bromo-4-[(2r)-3-oxo-2*3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid,WDTMVBQZDFMOIK-GOSISDBHSA-N,O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1,0.0,0.129443481565
647,#700,S,orciprenaline,LMOINURANNBYCM-UHFFFAOYSA-N,CC(C)NCC(O)c1cc(O)cc(O)c1,0.0,0.129419922829
2694,#2955,S,4*5*6*7-tetrachloro-3h-isobenzofuran-1-one,NMWKWBPNKPGATC-UHFFFAOYSA-N,O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0,0.12910322845
1078,#1154,S,practolol,DURULFYMVIFBIR-UHFFFAOYSA-N,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.129029557109
5850,#6384,S,5-methyl-3-(9-oxo-1*8-diaza-tricyclo[10.6.1.013*18]nonadeca-12(19)*13*15*17-tetraen-10-ylcarbamoyl)-hexanoic acid,AKWKBACKRMYPRV-NQIIRXRSSA-N,CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O,0.0,0.128661498427
415,#447,S,tigecycline,FPZLLRFZJZRHSY-HJYUBDRYSA-N,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0.0,0.12863881886
2231,#2432,S,nicotinamide adenine dinucleotide acetone adduct,SGHBFOOIAAJJMI-GHBUABFFSA-O,CC(=O)Cc1cc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1C(N)=O,0.0,0.128561511636
3606,#3989,S,nicotinamide adenine dinucleotide 3-pentanone adduct,BZJFKYRGSZWSLT-LCFZZZLDSA-O,CCC(=O)[C@@H](C)c1cc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1C(N)=O,0.0,0.128561511636
1611,#1737,S,n-alpha-l-acetyl-arginine,SNEIUMQYRCDYCH-LURJTMIESA-N,CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O,0.0,0.128493800759
2437,#2666,S,n-(2-thienylmethyl)-2*5-thiophenedisulfonamide,STOTVDLYLKWVJB-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1,0.0,0.128486946225
5281,#5803,S,1-(2-hydroxyethyloxymethyl)-6-phenyl thiothymine,HDMHBHNRWDNNCD-UHFFFAOYSA-N,Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O,0.0,0.128073483706
2461,#2693,S,lauric acid,POULHZVOKOAJMA-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)O,0.0,0.12806238234
5312,#5836,S,n-[3-(n'-hydroxycarboxamido)-2-(2-methylpropyl)-propanoyl]-o-tyrosine-n-methylamide,QYZPDCGWIJYZMN-ZBFHGGJFSA-N,CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,0.12793853879
6398,#6994,S,tolfenamic acid,YEZNLOUZAIOMLT-UHFFFAOYSA-N,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.0,0.127914518118
3900,#4312,S,(r)-4-nitrostyrene oxide,YKIUTLHCSNCTDZ-QMMMGPOBSA-N,O=[N+]([O-])c1ccc([C@@H]2CO2)cc1,0.0,0.127733722329
3904,#4317,S,(s)-4-nitrostyrene oxide,YKIUTLHCSNCTDZ-MRVPVSSYSA-N,O=[N+]([O-])c1ccc([C@H]2CO2)cc1,0.0,0.127733722329
2657,#2915,S,5-[1-(acetylamino)-3-methylbutyl]-2*5-anhydro-3*4-dideoxy-4-(methoxycarbonyl)pentonic acid,MUJPWSPVNZGJOW-WRWGMCAJSA-N,COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O,0.0,0.127626821399
2203,#2400,S,hydroxyaminovaline,USSBBYRBOWZYSB-SCSAIBSYSA-N,CC(C)[C@@H](N)C(=O)NO,0.0,0.127586960793
1542,#1658,S,(2s*3s)-2-azanyl-3-methyl-pentanedioic acid,FHJNAFIJPFGZRI-UCORVYFPSA-N,C[C@@H](CC(=O)O)[C@H](N)C(=O)O,0.0,0.127506703138
2790,#3067,S,2s*4r-4-methylglutamate,KRKRAOXTGDJWNI-IMJSIDKUSA-N,C[C@@H](C[C@H](N)C(=O)O)C(=O)O,0.0,0.127506703138
3111,#3418,S,3-methylglutamic acid,FHJNAFIJPFGZRI-WUJLRWPWSA-N,C[C@H](CC(=O)O)[C@H](N)C(=O)O,0.0,0.127506703138
6069,#6617,S,6*6-dimethyl-1-[3-(2*4*5-trichlorophenoxy)propoxy]-1*6-dihydro-1*3*5-triazine-2*4-diamine,MJZJYWCQPMNPRM-UHFFFAOYSA-N,CC1(C)NC(=N)NC(=N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl,0.0,0.127461895347
1972,#2138,S,2*4*6-tribromophenol,BSWWXRFVMJHFBN-UHFFFAOYSA-N,Oc1c(Br)cc(Br)cc1Br,0.0,0.127447232604
3293,#3634,S,coenzyme a persulfide,REVPHPVBPSIEKM-VPHNIEJBSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSS,0.0,0.127417877316
3304,#3646,S,n-carbamoyl-alanine,LUSWEUMSEVLFEQ-UWTATZPHSA-N,C[C@@H](NC(N)=O)C(=O)O,0.0,0.127371042967
1208,#1299,S,alphameprodine,ODEGQXRCQDVXSJ-WMLDXEAASA-N,CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1CC,0.0,0.127370432019
1252,#1343,S,betameprodine,ODEGQXRCQDVXSJ-UHFFFAOYSA-N,CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC,0.0,0.127370432019
4139,#4595,S,ucb 44212,ANWPENAPCIFDSZ-RQJHMYQMSA-N,CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O,0.0,0.127245873213
3897,#4308,S,methyl (3r)-3-{[(3r)-3-{[(3r)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate,CWLWBMWELZSMPG-IWSPIJDZSA-N,C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O,0.0,0.127050444484
4937,#5444,S,(2z*4e)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2*4-dienoic acid,IBJDCVXDXGFGIO-UHFFFAOYSA-N,O=C(O)/C(O)=C(Cl)\C=C\C(=O)c1ccccc1,0.0,0.127046227455
3969,#4388,S,brasofensine,NRLIFEGHTNUYFL-VPWBDBDCSA-N,CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,0.0,0.127025350928
836,#898,S,bethanechol,NZUPCNDJBJXXRF-UHFFFAOYSA-O,CC(C[N+](C)(C)C)OC(N)=O,0.0,0.126978546381
4362,#4855,S,(4-fluorophenyl)(pyridin-4-yl)methanone,WTRWBYGUMQEFFI-UHFFFAOYSA-N,O=C(c1ccncc1)c1ccc(F)cc1,0.0,0.126890212297
4070,#4505,S,oxypurinol,HXNFUBHNUDHIGC-UHFFFAOYSA-N,O=c1nc2[nH][nH]cc-2c(=O)[nH]1,0.0,0.126708626747
5908,#6446,S,2-[(2-methoxyethyl)amino]-4-(4-oxo-1*2*3*4-tetrahydro-9h-carbazol-9-yl)benzamide,XQKFKSJUBJPOLY-UHFFFAOYSA-N,COCCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O,0.0,0.126676931977
5337,#5861,S,n-[1h-indol-3-yl-acetyl]glycine acid,YDXXLJMIHMIOIF-UHFFFAOYSA-N,O=C(O)CNC(=O)Cc1c[nH]c2ccccc12,0.0,0.126279771328
1523,#1638,S,tropinone,QQXLDOJGLXJCSE-KNVOCYPGSA-N,CN1[C@H]2CC[C@@H]1CC(=O)C2,0.0,0.125693514943
6128,#6679,S,sulfamoxole,CYFLXLSBHQBMFT-UHFFFAOYSA-N,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C,0.0,0.125676721334
142,#155,S,sulfisoxazole,NHUHCSRWZMLRLA-UHFFFAOYSA-N,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.0,0.125676721334
3422,#3780,S,n2-(carboxyethyl)-l-arginine,OHWCFZJEIHZWMN-ZCFIWIBFSA-N,N=C(N)NCCC[C@@H](NCCC(=O)O)C(=O)O,0.0,0.125578120351
3589,#3970,S,thiodigalactoside,SYKYBMOFPMXDRQ-SOIZYFOBSA-N,OC[C@@H]1O[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.125432178378
4086,#4525,S,kw-3902,PJBFVWGQFLYWCB-UHFFFAOYSA-N,CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O,0.0,0.125369518995
6269,#6832,S,beclamide,JPYQFYIEOUVJDU-UHFFFAOYSA-N,O=C(CCCl)NCc1ccccc1,0.0,0.125285640359
2425,#2652,S,2-amino-4-(2-amino-ethoxy)-butyric acid,FDDYPVBIHWFLOI-RXMQYKEDSA-N,NCCOCC[C@@H](N)C(=O)O,0.0,0.12514577806
5738,#6269,S,para-(benzoyl)-phenylalanine,TVIDEEHSOPHZBR-AWEZNQCLSA-N,N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,0.0,0.125141397119
3716,#4114,S,arachidonic acid,YZXBAPSDXZZRGB-UHFFFAOYSA-N,CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,0.0,0.125015646219
3961,#4379,S,celiprolol,JOATXPAWOHTVSZ-UHFFFAOYSA-N,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,0.0,0.124928310513
479,#516,S,guanabenz,WDZVGELJXXEGPV-UHFFFAOYSA-N,N=C(N)NN=Cc1c(Cl)cccc1Cl,0.0,0.124908812344
1966,#2132,S,2-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4*6*6-trihydroxy-3*5-dioxa-4*6-diphosphahex-1-yl)thiazolium inner salt p*p'-dioxide,GYRGKLZCJRVYRV-UHFFFAOYSA-O,CC(=O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N,0.0,0.124892160296
5620,#6147,S,(1s)-1-cyclopropyl-2-[(2s)-4-(2*5-difluorophenyl)-2-phenyl-2*5-dihydro-1h-pyrrol-1-yl]-2-oxoethanamine,VCOUEHUEFUDZIS-PMACEKPBSA-N,N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1,0.0,0.124744966626
3451,#3812,S,n-methyldehydrobutyrine,XLSUHJCPPCGPHF-UHFFFAOYSA-N,C/C=C(\NC)C(=O)O,0.0,0.124612301588
3408,#3763,S,d-isovaline,GCHPUFAZSONQIV-RXMQYKEDSA-N,CC[C@@](C)(N)C(=O)O,0.0,0.124612301588
2036,#2208,S,alpha-hydroxy-beta-phenyl-propionic acid,VOXXWSYKYCBWHO-QMMMGPOBSA-N,O=C(O)[C@@H](O)Cc1ccccc1,0.0,0.124612301588
3247,#3580,S,tyrosinal,DXGAIOIQACHYRK-QMMMGPOBSA-N,N[C@H](C=O)Cc1ccc(O)cc1,0.0,0.124578736722
297,#318,S,carboprost tromethamine,DLJKPYFALUEJCK-AGRFSFNASA-N,CCCCC[C@](C)(O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.124238654971
380,#406,S,trandolapril,VXFJYXUZANRPDJ-WTNASJBWSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,0.0,0.124122977257
6041,#6589,S,6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1*2-dihydropyridine-3-carbonitrile,SVSYJTYGPLVUOZ-UHFFFAOYSA-N,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,0.0,0.124025434256
5555,#6081,S,(2e*4e)-11-methoxy-3*7*11-trimethyldodeca-2*4-dienoic acid,MNYBEULOKRVZKY-CYBMUJFWSA-N,COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)O,0.0,0.123962238431
340,#363,S,methohexital,NZXKDOXHBHYTKP-UHFFFAOYSA-N,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,0.0,0.123838327825
3872,#4281,S,2-hydroxy-1*4-naphthoquinone,WVCHIGAIXREVNS-UHFFFAOYSA-N,O=C1C=C(O)c2ccccc2C1=O,0.0,0.123807474971
4571,#5068,S,(s)-n-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide,DOTBZTLJSXFKCP-IBGZPJMESA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)cc1,0.0,0.123679026961
4535,#5032,S,(s)-n-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide,BNCHHUFGEOJCNH-SFHVURJKSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1,0.0,0.123679026961
594,#643,S,clopidogrel,GKTWGGQPFAXNFI-HNNXBMFYSA-N,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0.0,0.123676985502
1984,#2151,S,trehalose-6-phosphate,LABSPYBHMPDTEL-JGZVXCDNSA-N,O=P(O)(O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.12361843884
3316,#3659,S,alpha-amino-2-indanacetic acid,GUDHMDVRURNAHL-JTQLQIEISA-N,N[C@H](C(=O)O)C1Cc2ccccc2C1,0.0,0.123606406152
967,#1035,S,halothane,BCQZXOMGPXTTIC-UHFFFAOYSA-N,FC(F)(F)C(Cl)Br,0.0,0.123571373522
2411,#2635,S,(carboxyhydroxyamino)ethanoic acid,LJSQPIOQKDFEKE-UHFFFAOYSA-N,O=C(O)CN(O)C(=O)O,0.0,0.123407050967
4623,#5120,S,6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2*4(1h*3h)-dione,JKXLRLDPSLZEDD-UHFFFAOYSA-N,CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O,0.0,0.12329698354
4867,#5368,S,1-((2-hydroxyethoxy)methyl)-5-benzylpyrimidine-2*4(1h*3h)-dione,SPJAGILXQBHHSZ-UHFFFAOYSA-N,O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1,0.0,0.123270444572
1071,#1144,S,nelarabine,IXOXBSCIXZEQEQ-UHTZMRCNSA-N,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.123161576688
4876,#5377,S,(2s)-3-[(r)-[(1s)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid,QELOIXSGJMIHBZ-MSOLQXFVSA-N,N[C@H](CCc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O,0.0,0.123159073293
5577,#6103,S,[(4r)-4-(3-hydroxyphenyl)-1*6-dimethyl-2-thioxo-1*2*3*4-tetrahydropyrimidin-5-yl](phenyl)methanone,JGBBILLMZPWNFU-QGZVFWFLSA-N,CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C,0.0,0.123109638691
136,#148,S,lymecycline,AHEVKYYGXVEWNO-UEPZRUIBSA-N,CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.123078972101
3285,#3622,S,guanosine 5'-(trihydrogen diphosphate)* p'-d-mannopyranosyl ester,DNBSDUDYNPJVCN-KXHDAMSKSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.122861616313
846,#908,S,topotecan,UCFGDBYHRUNTLO-QHCPKHFHSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0.0,0.122683688998
3898,#4310,S,reidispongiolide c,GATPHXXEPJBDKA-IOLFDMOTSA-N,CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C\C=C(/C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C,0.0,0.122286297381
1870,#2029,S,n3* n4-dimethylarginine,HVPFXCBJHIIJGS-LURJTMIESA-N,C/N=C(\NC)NCCC[C@H](N)C(=O)O,0.0,0.122283786535
4877,#5378,S,n-[(1s)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide,LWFFSSMDFWZNNW-LBPRGKRZSA-N,CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O,0.0,0.12221056968
4395,#4888,S,4-chloro-n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]benzohydrazide,ZDMUFSJTENTNDA-UHFFFAOYSA-N,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1,0.0,0.12215038389
1430,#1537,S,7-thionicotinamide-adenine-dinucleotide phosphate,OJNFDOAQUXJWED-NNYOXOHSSA-O,N=C(S)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,0.0,0.12214743346
1188,#1277,S,betaprodine,UVAZQQHAVMNMHE-CZUORRHYSA-N,CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C,0.0,0.121876165271
5991,#6535,S,3'-thio-thymidine-5'-phosphate,BORVFKJZAOEGOO-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.121872857213
3527,#3895,S,3-methyl-aspartic acid,LXRUAYBIUSUULX-STHAYSLISA-N,C[C@H](C(=O)O)[C@@H](N)C(=O)O,0.0,0.121807903051
1988,#2155,S,4-(2-thienyl)butyric acid,VYTXLSQVYGNWLV-UHFFFAOYSA-N,O=C(O)CCCc1cccs1,0.0,0.121798671782
3244,#3576,S,l-homoarginine,QUOGESRFPZDMMT-YFKPBYRVSA-N,N=C(N)NCCCC[C@H](N)C(=O)O,0.0,0.121790580451
743,#797,S,metronidazole,VAOCPAMSLUNLGC-UHFFFAOYSA-N,Cc1ncc([N+](=O)[O-])n1CCO,0.0,0.121746577322
6117,#6668,S,4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine,VCJHOFUOIQHNBC-UHFFFAOYSA-N,COCCOc1cc(C)nc(N)n1,0.0,0.121674977243
2742,#3011,S,2-{(9as)-9a-[(1s)-1-hydroxyethyl]-2*7-dimethyl-9a*10-dihydro-5h-pyrimido[4*5-d][1*3]thiazolo[3*2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate,UQFVHIGKDHNMJT-YMTOWFKASA-N,CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S[C@]2([C@@H](C)O)Nc3nc(C)ncc3CN12,0.0,0.121618628502
6150,#6701,S,ioflupane i-123,HXWLAJVUJSVENX-HFIFKADTSA-N,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF,0.0,0.121588997543
6423,#7021,S,iproclozide,GGECDTUJZOXAAR-UHFFFAOYSA-N,CC(C)NNC(=O)COc1ccc(Cl)cc1,0.0,0.121413439512
5539,#6065,S,4-(5*11-dioxo-5h-indeno[1*2-c]isoquinolin-6(11h)-yl)butanoate,AHIJTWCJGCWHMT-UHFFFAOYSA-N,O=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,0.0,0.121347233653
735,#789,S,quinidine,LOUPRKONTZGTKE-LHHVKLHASA-N,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0.0,0.12132178992
334,#357,S,quinine,LOUPRKONTZGTKE-WZBLMQSHSA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.0,0.12132178992
5666,#6196,S,4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid anion,XAYGJFACOIKJCT-UHFFFAOYSA-N,O=C(O)CCCCCNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1,0.0,0.121263764799
3680,#4074,S,n-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide,IDEHCMNLNCJQST-UHFFFAOYSA-N,NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,0.0,0.121234975755
2921,#3215,S,alpha-ketomalonic acid,XEEVLJKYYUVTRC-UHFFFAOYSA-N,O=C(O)C(=O)C(=O)O,0.0,0.121223092079
5947,#6489,S,3-(2*6-difluorophenyl)-2-(methylthio)quinazolin-4(3h)-one,BFNBJSXMXXQLAW-UHFFFAOYSA-N,CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F,0.0,0.121188275516
1697,#1830,S,1-aminocyclopropanecarboxylic acid,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,NC1(C(=O)O)CC1,0.0,0.120998367667
3769,#4170,S,cycloleucine,NILQLFBWTXNUOE-UHFFFAOYSA-N,NC1(C(=O)O)CCCC1,0.0,0.120998367667
1235,#1326,S,chlorhexadol,QVFWZNCVPCJQOP-UHFFFAOYSA-N,CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl,0.0,0.120841011405
2540,#2782,S,pas219,YBEVTZVQKMYQPM-UHFFFAOYSA-N,O=Cc1ccccc1O[P@@](=O)(O)OCC1CCCCC1,0.0,0.120732724667
3088,#3395,S,(3r*5r)-7-((1r*2r*6s*8r*8as)-2*6-dimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-1*2*6*7*8*8a-hexahydronaphthalen-1-yl)-3*5-dihydroxyheptanoic acid,QLJODMDSTUBWDW-BXMDZJJMSA-N,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,0.0,0.120731495321
3446,#3805,S,1-deaza-adenosine,NVUDDRWKCUAERS-WGNDUZGJSA-N,Nc1ccnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.120646819472
3066,#3372,S,dihydrolipoic acid,IZFHEQBZOYJLPK-SSDOTTSWSA-N,O=C(O)CCCC[C@@H](S)CCS,0.0,0.120420701802
2831,#3116,S,2'-o-acetyl adenosine-5-diphosphoribose,BFNOPXRXIQJDHO-BVNNLCGGSA-N,CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)[C@H]1O,0.0,0.120373241603
1338,#1435,S,methyl 4*6-o-[(1r)-1-carboxyethylidene]-beta-d-galactopyranoside,ZDZVLEQWFATHTF-IJWOWSJNSA-N,CO[C@@H]1O[C@@H]2CO[C@@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O,0.0,0.120307818055
6082,#6631,S,4-(dimethylamino)benzoic acid,YDIYEOMDOWUDTJ-UHFFFAOYSA-N,CN(C)c1ccc(C(=O)O)cc1,0.0,0.120305858552
1051,#1123,S,docetaxel,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C,0.0,0.120055317879
3079,#3386,S,d-dethiobiotin,AUTOLBMXDDTRRT-JGVFFNPUSA-N,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,0.0,0.119254045188
1093,#1170,S,cefoxitin,WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,0.0,0.119229584932
1911,#2074,S,nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline,RSVNLFPFYXGAGU-LYKGGFJWSA-O,NC(=O)c1c[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1[C@H](O)C(=O)C[C@H](N)C(=O)O,0.0,0.119209438562
1921,#2085,S,bis-napthyl beta-ketophosphonic acid,OFHMUASCSJJNNA-JOCHJYFZSA-N,O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O,0.0,0.119089849293
3117,#3425,S,n-[tosyl-d-prolinyl]amino-ethanethiol,NWUYDTGYTUQMDG-CYBMUJFWSA-N,Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCS)cc1,0.0,0.119033202529
717,#771,S,mechlorethamine,HAWPXGHAZFHHAD-UHFFFAOYSA-N,CN(CCCl)CCCl,0.0,0.118940785527
4479,#4974,S,(2s)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol,MBZPCTWLFNYBND-QMMMGPOBSA-N,NC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12,0.0,0.118936598301
5201,#5720,S,(3r*4r*5r)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3*4-diol,NKARZGURZMIRMA-RBSFLKMASA-N,OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O,0.0,0.118875652552
933,#998,S,ambenonium,OMHBPUNFVFNHJK-UHFFFAOYSA-P,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0.0,0.118863150477
4655,#5153,S,6-chloro-9-hydroxy-1*3-dimethyl-1*9-dihydro-4h-pyrazolo[3*4-b]quinolin-4-one,AYKGPCNWPACUQV-UHFFFAOYSA-N,Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O,0.0,0.118781529367
4107,#4557,S,le-sn38,FJHBVJOVLFPMQE-QFIPXVFZSA-N,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.0,0.118673816323
6012,#6556,S,4-[(3r)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide,OIWWNWQZJJKBTR-CYBMUJFWSA-N,C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(F)cc1,0.0,0.118512488902
4209,#4675,S,arbekacin,MKKYBZZTJQGVCD-XTCKQBCOSA-N,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0.0,0.118471838534
622,#674,S,perindopril,IPVQLZZIHOAWMC-QXKUPLGCSA-N,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,0.0,0.118049405515
5230,#5750,S,(z)-3-benzyl-5-(2-hydroxy-3-nitrobenzylidene)-2-thioxothiazolidin-4-one,ZTWBCEZQPRYIGY-UHFFFAOYSA-N,O=C1/C(=C/c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1,0.0,0.117987401783
1281,#1374,S,prazepam,MWQCHHACWWAQLJ-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,0.0,0.117978535593
1598,#1723,S,trans-urocanic acid,LOIYMIARKYCTBW-UHFFFAOYSA-N,O=C(O)/C=C/c1c[nH]cn1,0.0,0.117889612913
4223,#4692,S,norelgestromin,ISHXLNHNDMZNMC-XUDSTZEESA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC,0.0,0.117872238159
2408,#2632,S,3-hydroxypyruvic acid,HHDDCCUIIUWNGJ-UHFFFAOYSA-N,O=C(O)C(=O)CO,0.0,0.11781129241
5675,#6205,S,(3r)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3*4-dihydro-2h-1*2-benzothiazine 1*1-dioxide,KQAGZLQCEURCKJ-QGZVFWFLSA-N,Cc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)S(=O)(=O)N[C@@H](C1CCCC1)C2,0.0,0.117730207741
2763,#3032,S,3-[(2*4-dichlorobenzoyl)(isopropyl)amino]-5-phenylthiophene-2-carboxylic acid,UKNZREOUDLFUFF-UHFFFAOYSA-N,CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O,0.0,0.117676459253
5335,#5859,S,1h-indol-3-ylacetic acid,SEOVTRFCIGRIMH-UHFFFAOYSA-N,O=C(O)Cc1c[nH]c2ccccc12,0.0,0.117652155459
4659,#5158,S,methyl n-({(2s*3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate,XGWSRLSPWIEMLQ-YTFOTSKYSA-N,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,0.0,0.117445923388
3039,#3345,S,etheno-nadp,KWEQFQACRLGUSH-MMKYUKOKSA-N,O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1n1cnc2c1ncn1ccnc21,0.0,0.117378100753
6472,#7089,S,propoxycaine,CAJIGINSTLKQMM-UHFFFAOYSA-N,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0.0,0.116917848587
638,#691,S,proparacaine,KCLANYCVBBTKTO-UHFFFAOYSA-N,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0.0,0.116917848587
3906,#4320,S,streptolydigin,KVTPRMVXYZKLIG-RAHTVHGWSA-N,CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1,0.0,0.116900242865
5160,#5678,S,4-(n-acetylamino)-3-[n-(2-ethylbutanoylamino)]benzoic acid,USKXJFHTBQWXCS-UHFFFAOYSA-N,CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(C)=O,0.0,0.116815589368
1505,#1620,S,5-bromonicotinamide,YOQRXZIMSKLRCY-UHFFFAOYSA-N,NC(=O)c1cncc(Br)c1,0.0,0.116812393069
771,#825,S,acetylsalicylic acid,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,CC(=O)Oc1ccccc1C(=O)O,0.0,0.116789728403
332,#354,S,ketorolac,OZWKMVRBQXNZKK-UHFFFAOYSA-N,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0.0,0.116775006056
1410,#1514,S,allo-isoleucine,AGPKZVBTJJNPAG-UHNVWZDZSA-N,CC[C@@H](C)[C@H](N)C(=O)O,0.0,0.116606108844
50,#59,S,l-isoleucine,AGPKZVBTJJNPAG-WHFBIAKZSA-N,CC[C@H](C)[C@H](N)C(=O)O,0.0,0.116606108844
6394,#6990,S,loxoprofen,YMBXTVYHTMGZDW-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0.0,0.116542607546
4731,#5231,S,(5z)-3-(4-chlorophenyl)-4-hydroxy-5-(1-naphthylmethylene)furan-2(5h)-one,PLGHLEBIWUQEPR-UHFFFAOYSA-N,O=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1ccc(Cl)cc1,0.0,0.116480357945
3095,#3402,S,benzoic acid,WPYMKLBDIGXBTP-UHFFFAOYSA-N,O=C(O)c1ccccc1,0.0,0.11635401845
3726,#4124,S,formic acid benzyl ester,UYWQUFXKFGHYNT-UHFFFAOYSA-N,O=COCc1ccccc1,0.0,0.116334356368
5828,#6361,S,tert-butyl 4-(3-thiophen-2-yl-1*2*4-oxadiazol-5-yl)piperidine-1-carboxylate,METBQPRXNZHZMB-UHFFFAOYSA-N,CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1,0.0,0.116295523942
2363,#2579,S,sulfamic acid 2*3-o-(1-methylethylidene)-4*5-o-sulfonyl-beta-fructopyranose ester,GGOAQSGCBDRTHT-AZRUVXNYSA-N,CC1(C)O[C@H]2[C@H]3OS(=O)(=O)O[C@H]3CO[C@@]2(COS(N)(=O)=O)O1,0.0,0.116280198097
5540,#6066,S,(2s)-2-amino-4-(methylsulfanyl)-1-(1*3-thiazol-2-yl)butane-1*1-diol,NPPGNJAWTLSRQG-LURJTMIESA-N,CSCC[C@H](N)C(O)(O)c1nccs1,0.0,0.116188682616
6510,#7148,S,isatoic anhydride,TXJUTRJFNRYTHH-UHFFFAOYSA-N,O=c1[nH]c2ccccc2c(=O)o1,0.0,0.116152256727
6266,#6829,S,cephaloridine,CZTQZXZIADLWOZ-CRAIPNDOSA-O,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,0.0,0.116077870131
3705,#4102,S,(3r*4r*5r)-5-(hydroxymethyl)piperidine-3*4-diol,QPYJXFZUIJOGNX-HSUXUTPPSA-N,OC[C@H]1CNC[C@@H](O)[C@@H]1O,0.0,0.115835681558
3715,#4113,S,3-[(1s)-1-(dimethylamino)ethyl]phenol,GQZXRLWUYONVCP-QMMMGPOBSA-N,C[C@@H](c1cccc(O)c1)N(C)C,0.0,0.115560121834
358,#381,S,fosinopril,BIDNLKIUORFRQP-FKDWWROVSA-N,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,0.0,0.115393668413
4583,#5080,S,d-phenylalanyl-n-benzyl-l-prolinamide,MEPJWLFTTFHOQO-MOPGFXCFSA-N,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1,0.0,0.115366637707
6115,#6666,S,2-(4-chloro-phenylamino)-nicotinic acid,YEXIXVLEDGNAKM-UHFFFAOYSA-N,O=C(O)c1cccnc1Nc1ccc(Cl)cc1,0.0,0.115357637405
3030,#3335,S,z-dehydrobutyrine,PAWSVPVNIXFKOS-UHFFFAOYSA-N,C/C=C(\N)C(=O)O,0.0,0.115356497467
4298,#4790,S,(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide,RYKFVFFOIYLADT-SFHVURJKSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCC2)cc1,0.0,0.115339502692
1266,#1357,S,fludiazepam,ROYOYTLGDLIGBX-UHFFFAOYSA-N,CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0.0,0.115285977721
203,#220,S,indomethacin,CGIGDMFJXJATDK-UHFFFAOYSA-N,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0,0.1152626127
5219,#5739,S,2-[4-chloro-2-(phenylcarbonyl)phenoxy]-n-phenylacetamide,DTGVSZSMDOMAEB-UHFFFAOYSA-N,O=C(COc1ccc(Cl)cc1C(=O)c1ccccc1)Nc1ccccc1,0.0,0.115049526095
668,#721,S,progabide,QLDCZQIRXWAQAG-UHFFFAOYSA-N,[NH]C(=O)CCC/N=C(/c1ccc(Cl)cc1)c1cc(F)ccc1O,0.0,0.114965729415
4600,#5097,S,n-{[(2s*3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucine,MZJYLQZZISBOTF-JBDRJPRFSA-N,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,0.0,0.114844754338
1752,#1893,S,methionine phosphonate,XKCSXHUCPYVQIW-SCSAIBSYSA-N,CSCC[C@H](N)P(=O)(O)O,0.0,0.114636391401
438,#472,S,nizatidine,SGXXNSQHWDMGGP-UHFFFAOYSA-N,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.0,0.114555001259
2460,#2692,S,6-hydroxy-1*6-dihydro purine nucleoside,WGRXVKRHIMUTPD-DGCCPWOOSA-N,OC[C@@H]1O[C@@H](n2cnc3c2N=CN[C@@H]3O)[C@H](O)[C@H]1O,0.0,0.114550493658
3413,#3768,S,phosporic acid mono-[3*4-dihydroxy-5-(5-methoxy-benzoimidazol-1-yl)-tetrahydro-furan-2-ylmethyl] ester,VYUPJUKSTVHSQI-WUHRBBMRSA-N,COc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.114335425198
3930,#4348,S,clioquinol,QCDFBFJGMNKBDO-UHFFFAOYSA-N,Oc1c(I)cc(Cl)c2cccnc12,0.0,0.114261902869
2898,#3191,S,tetrahydrodeoxyuridine,XMJRLEURHMTTRX-BBVRLYRLSA-N,O=C1CCN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1,0.0,0.114250823855
3718,#4116,S,4*7-dioxosebacic acid,DUAWJQCMZICMIK-UHFFFAOYSA-N,O=C(O)CCC(=O)CCC(=O)CCC(=O)O,0.0,0.114187993109
1046,#1118,S,chloroxine,WDFKMLRRRCGAKS-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)c2cccnc12,0.0,0.114114627242
5338,#5862,S,n-[1h-indol-3-yl-acetyl]valine acid,AZEGJHGXTSUPPG-AWEZNQCLSA-N,CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.114111319184
1579,#1702,S,2-amino-n*3*3-trimethylbutanamide,BPKJNEIOHOEWLO-RXMQYKEDSA-N,CNC(=O)[C@@H](N)C(C)(C)C,0.0,0.114073187113
5046,#5557,S,(2*6-dimethyl-phenoxy)-acetic acid,MLBCURLNKYKBEQ-UHFFFAOYSA-N,Cc1cccc(C)c1OCC(=O)O,0.0,0.113997235894
453,#488,S,linezolid,TYZROVQLWOKYKF-ZDUSSCGKSA-N,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.0,0.113886237144
3311,#3654,S,6-aminobenzoic acid,RWZYAGGXGHYGMB-UHFFFAOYSA-N,Nc1ccccc1C(=O)O,0.0,0.113847106695
1149,#1238,S,ajmaline,CJDRUOGAGYHKKD-HEFSZTOGSA-N,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O,0.0,0.113460063934
5796,#6329,S,(5e*14e)-11-oxoprosta-5*9*12*14-tetraen-1-oic acid,VHRUMKCAEVRUBK-KRWDZBQOSA-N,CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O,0.0,0.113457545638
3831,#4237,S,trans-4-(guanidinomethyl)-cyclohexane-l-yl-d-3-cyclohexylalanyl-l-azetidine-2-yl-d-tyrosinyl-l-homoargininamide,PCCHJIAHIWBHDQ-CNXMXSPQSA-N,N=C(N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CC[C@@H](CNC(=N)N)CC1)C(N)=O,0.0,0.113408043981
6136,#6687,S,roxatidine acetate,SMTZFNFIKUPEJC-UHFFFAOYSA-N,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0,0.113394483924
2162,#2351,S,n-omega-propyl-l-arginine,AOMXURITGZJPKB-ZETCQYMHSA-N,CCCNC(=N)NCCC[C@H](N)C(=O)O,0.0,0.113253623247
4861,#5362,S,(3r)-3-(aminomethyl)-9-methoxy-1*2*3*4-tetrahydro-5h-[1]benzothieno[3*2-e][1*4]diazepin-5-one,TXYKBKYDFZQOCB-SSDOTTSWSA-N,COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O,0.0,0.113120131195
701,#754,S,terbutaline,XWTYSIMOBUGWOL-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,0.0,0.112958997488
450,#485,S,labetalol,SGUAFYQXFOLMHL-UHFFFAOYSA-N,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,0.0,0.112882219255
3678,#4072,S,n-succinyl methionine,CZFFMUMOBDIXJU-ZCFIWIBFSA-N,CSCC[C@@H](NC(=O)CCC(=O)O)C(=O)O,0.0,0.112862408161
4204,#4668,S,laquinimod,GKWPCEFFIHSJOE-UHFFFAOYSA-N,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,0.0,0.11278231442
2720,#2985,S,(4-sulfamoyl-phenyl)-thiocarbamic acid o-(2-thiophen-3-yl-ethyl) ester,NXMUSVRWCFYOTJ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(NC(=S)OCCc2ccsc2)cc1,0.0,0.112658888102
4189,#4652,S,prucalopride,ZPMNHBXQOOVQJL-UHFFFAOYSA-N,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,0.0,0.112491354346
3368,#3718,S,(p-iodophenylacetylamino)methylphosphinic acid,NJMHQBSYSLWOQF-UHFFFAOYSA-N,O=C(Cc1ccc(I)cc1)NC[P@H](=O)O,0.0,0.112449109554
5112,#5627,S,(9beta*11alpha*13alpha*14beta*17alpha)-11-(methoxymethyl)estra-1(10)*2*4-triene-3*17-diol,LEOPSILMAOYZBO-IUTAEKPZSA-N,COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12,0.0,0.112250469625
1522,#1637,S,epothilone d,XOZIUKBZLSUILX-ACXZAVLPSA-N,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,0.0,0.11213015765
1009,#1079,S,nadolol,VWPOSFSPZNDTMJ-UCWKZMIHSA-N,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0.0,0.112023733556
4777,#5277,S,1-(adamantan-1-yl)-2-(1h-imidazol-1-yl)ethanone,BBCQJSMDKDHVKG-UHFFFAOYSA-N,O=C(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2,0.0,0.111930608749
3717,#4115,S,n-(chlorophenyl)-n'-hydroxyguanidine,JYBXKTLYOMPMQY-UHFFFAOYSA-N,N=C(NO)Nc1ccc(Cl)cc1,0.0,0.11186594516
4470,#4965,S,(2-{[(4-bromo-2-fluorobenzyl)amino]carbonyl}-5-chlorophenoxy)acetic acid,ZLIGBZRXAQNUFO-UHFFFAOYSA-N,O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F,0.0,0.111849226058
5267,#5788,S,(s)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine,AWDORCFLUJZUQS-ZDUSSCGKSA-N,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,0.0,0.111843168736
5913,#6451,S,4-(4-styryl-phenylcarbamoyl)-butyric acid,FTXJWRRYLLRFMG-UHFFFAOYSA-N,O=C(O)CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1,0.0,0.111609883606
3915,#4330,S,thenoyltrifluoroacetone,TXBBUSUXYMIVOS-UHFFFAOYSA-N,O=C(CC(=O)C(F)(F)F)c1cccs1,0.0,0.111573070288
2166,#2356,S,3-amino-3-oxopropanoic acid,CGJMROBVSBIBKP-UHFFFAOYSA-N,NC(=O)CC(=O)O,0.0,0.111306898296
3863,#4271,S,citraconic acid,HNEGQIOMVPPMNR-UHFFFAOYSA-N,C/C(=C/C(=O)O)C(=O)O,0.0,0.111306898296
3419,#3775,S,methylmalonic acid,ZIYVHBGGAOATLY-UHFFFAOYSA-N,CC(C(=O)O)C(=O)O,0.0,0.111306898296
1770,#1914,S,malonic acid,OFOBLEOULBTSOW-UHFFFAOYSA-N,O=C(O)CC(=O)O,0.0,0.111306898296
2561,#2807,S,n-omega-hydroxy-l-arginine,FQWRAVYMZULPNK-BYPYZUCNSA-N,N=C(NO)NCCC[C@H](N)C(=O)O,0.0,0.111232608557
5849,#6383,S,(2e)-3-(2-oct-1-yn-1-ylphenyl)acrylic acid,KRDSGPLHVQJFLM-UHFFFAOYSA-N,CCCCCCC#Cc1ccccc1/C=C/C(=O)O,0.0,0.111229419708
5057,#5568,S,sebacic acid,CXMXRPHRNRROMY-UHFFFAOYSA-N,O=C(O)CCCCCCCCC(=O)O,0.0,0.111215911806
6317,#6882,S,tetracaine,GKCBAIGFKIBETG-UHFFFAOYSA-N,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0.0,0.111194565892
837,#899,S,isosorbide mononitrate,YWXYYJSYQOXTPL-SLPGGIOYSA-N,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.0,0.110808894038
1494,#1607,S,2-deoxy-d-glucitol 6-(e)-vinylhomophosphonate,CZQSGBWQBMZTMQ-QYNIQEEDSA-N,O=P(O)(O)/C=C/[C@@H](O)[C@@H](O)[C@H](O)CCO,0.0,0.110738031566
4633,#5131,S,4-[(1s*2s*5s)-5-(hydroxymethyl)-6*8*9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,DTZWKYVREFMAJA-QXWBOSQLSA-N,CC1=C[C@H](C)[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@@H]2C,0.0,0.110704176128
2007,#2177,S,hydrogenobyrinic acid,MYMATQFDUQLSCD-RHRLNISKSA-N,C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\N[C@](C)([C@H]5N=C1[C@@](C)(CCC(=O)O)[C@@H]5CC(=O)O)[C@](C)(CC(=O)O)[C@H]4CCC(=O)O)[C@](C)(CC(=O)O)[C@H]3CCC(=O)O)C(C)(C)[C@H]2CCC(=O)O,0.0,0.110631749034
648,#701,S,rosoxacin,XBPZXDSZHPDXQU-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,0.0,0.110611826181
122,#134,S,cladribine,PTOAARAWEBMLNO-KVQBGUIXSA-N,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0,0.110552549362
6134,#6685,S,nandrolone decanoate,JKWKMORAXJQQSR-MOPIKTETSA-N,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,0.0,0.110458500683
3307,#3649,S,5-phenylvaleric acid,BYHDDXPKOZIZRV-UHFFFAOYSA-N,O=C(O)CCCCc1ccccc1,0.0,0.110092125833
191,#205,S,valproic acid,NIJJYAXOARWZEE-UHFFFAOYSA-N,CCCC(CCC)C(=O)O,0.0,0.110092125833
6263,#6826,S,clobutinol,KVHHQGIIZCJATJ-UHFFFAOYSA-N,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0.0,0.110045656562
3660,#4051,S,(6r*7r)-3-[(acetyloxy)methyl]-7-{[(6s)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate,JDAREAJBQYNCGO-GYOFPWAWSA-N,CC(=O)OC[C@@H]1CS[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)N2[C@H]1C(=O)O,0.0,0.109919078648
190,#204,S,pentobarbital,WEXRUCMBJFQVBZ-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,0.0,0.109902530909
5483,#6008,S,2*6-dibromo-4-[(e)-2-phenylethenyl]phenol,WMVYUPRIADVLTH-UHFFFAOYSA-N,Oc1c(Br)cc(/C=C/c2ccccc2)cc1Br,0.0,0.109862171113
4351,#4844,S,2-amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester,HRRHGLKNOJHIGY-UHFFFAOYSA-N,CCOC(=O)c1cnc(N)nc1O,0.0,0.109620638192
3056,#3362,S,isovaleric acid,GWYFCOCPABKNJV-UHFFFAOYSA-N,CC(C)CC(=O)O,0.0,0.109544239938
1962,#2128,S,n-valeric acid,NQPDZGIKBAWPEJ-UHFFFAOYSA-N,CCCCC(=O)O,0.0,0.109544239938
2903,#3196,S,butanoic acid,FERIUCNNQQJTOY-UHFFFAOYSA-N,CCCC(=O)O,0.0,0.109544239938
6161,#6712,S,tyramine,DZGWFCGJZKJUFP-UHFFFAOYSA-N,NCCc1ccc(O)cc1,0.0,0.109504319727
1324,#1421,S,3*7*11*15-tetramethyl-hexadecan-1-ol,AJAKLDUGVSKVDG-UFYCRDLUSA-N,CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO,0.0,0.10939373076
6110,#6660,S,[4-amino-2-(tert-butylamino)-1*3-thiazol-5-yl](phenyl)methanone,KEHNGAHNKVLUSC-UHFFFAOYSA-N,CC(C)(C)Nc1nc(N)c(C(=O)c2ccccc2)s1,0.0,0.109303273261
840,#902,S,felodipine,RZTAMFZIAATZDJ-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,0.0,0.10923089087
429,#463,S,sulfamethizole,VACCAVUAMIDAGB-UHFFFAOYSA-N,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0,0.109150692821
2891,#3184,S,glutaric acid,JFCQEDHGNNZCLN-UHFFFAOYSA-N,O=C(O)CCCC(=O)O,0.0,0.108756378293
173,#187,S,morphine,BQJCRHHNABKAKU-KBQPJGBKSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.0,0.108703553677
2177,#2368,S,novo nordisk a/s compound,SHSWHSQPJKMCPN-UHFFFAOYSA-N,O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O,0.0,0.108702361584
519,#563,S,benzyl benzoate,SESFRYSPDFLNCH-UHFFFAOYSA-N,O=C(OCc1ccccc1)c1ccccc1,0.0,0.108616061509
3148,#3464,S,s-acetonylcysteine,BYMSHHJFWDLNBG-YFKPBYRVSA-N,CC(=O)CSC[C@H](N)C(=O)O,0.0,0.108608447015
3927,#4345,S,benoxaprofen,MITFXPHMIHQXPI-UHFFFAOYSA-N,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0.0,0.108563750982
4527,#5024,S,4-[(1s*2s*5s*9r)-5-(hydroxymethyl)-8*9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,YMSZEVAWRFDVQX-GHVWTTSJSA-N,C[C@H]1CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@H]2C,0.0,0.108330391347
2059,#2233,S,indirubin-5-sulphonate,IHBOEHLUIBMBMY-UHFFFAOYSA-N,O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O,0.0,0.10818695277
1965,#2131,S,(1r*4s)-2-azabornane,OLTRGBMOWPXXIG-CBAPKCEASA-N,CC1(C)[C@H]2CC[C@]1(C)NC2,0.0,0.108064979315
4573,#5070,S,d-phenylalanyl-n-(3-methylbenzyl)-l-prolinamide,CHKWABXWPATIIG-UXHICEINSA-N,Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1,0.0,0.108063206077
6271,#6834,S,befunolol,IVSAVFPIVBOGEJ-UHFFFAOYSA-N,CC(=O)C1Cc2cccc(OCC(O)CNC(C)C)c2O1,0.0,0.107979156077
2914,#3208,S,n~2~-succinylornithine,VWXQFHJBQHTHMK-ZCFIWIBFSA-N,NCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O,0.0,0.107932068408
778,#832,S,naratriptan,AMKVXSZCKVJAGH-UHFFFAOYSA-N,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,0.0,0.107896693051
5598,#6125,S,(8alpha*10alpha*13alpha*17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3*5-diene-3-carboxylic acid,RPNNXCYIESWDSC-JRZBRKEGSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1ccc(O)cc1,0.0,0.10781327635
5198,#5717,S,5-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1h-1*2*4-triazole-3-sulfonamide,FKCQUVAGEOSYRU-QWRGUYRKSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2n[nH]c(-c3ccc(Cl)s3)n2)C1=O,0.0,0.107808627188
3632,#4020,S,trimethyl glycine,KWIUHFFTVRNATP-UHFFFAOYSA-O,C[N+](C)(C)CC(=O)O,0.0,0.10772126168
4729,#5228,S,benzyl (2-oxopropyl)carbamate,GVRXLHLFAABVLJ-UHFFFAOYSA-N,CC(=O)CNC(=O)OCc1ccccc1,0.0,0.107611201704
1018,#1088,S,ceftriaxone,VAAUVRVFOQPIGI-RFAUZJTJSA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,0.0,0.107465699315
1868,#2027,S,calcipotriol,LWQQLNNNIPYSNX-KAOBTJPLSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O,0.0,0.107390962541
4288,#4779,S,n-(ethoxycarbonyl)-l-leucine,WJYLMMNPQWEDQG-ZETCQYMHSA-N,CCOC(=O)N[C@@H](CC(C)C)C(=O)O,0.0,0.107375830412
457,#493,S,cyclothiazide,BOCUKUHCLICSIY-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.0,0.107335485518
3341,#3686,S,al5300,HHPUQNGRNUOYCD-VIFPVBQESA-N,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2O,0.0,0.107251562178
601,#651,S,clavulanate,HZZVJAQRINQKSD-RNFRBKRXSA-N,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,0.0,0.107053548098
6111,#6661,S,2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1h-imidazol-4-ol,QWYGHJVEZLVLSU-UHFFFAOYSA-N,CSc1nc(O)c(Cc2cccs2)[nH]1,0.0,0.107046030462
2988,#3290,S,1-(5'-phospho-beta-d-ribofuranosyl)barbituric acid,AODYJUNLDJOADV-YHSFNTFWSA-N,O=C1CC(=O)N([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)C(=O)N1,0.0,0.107041746378
2430,#2658,S,beta-hydroxyleucine,ZAYJDMWJYCTABM-WHFBIAKZSA-N,CC(C)[C@H](O)[C@H](N)C(=O)O,0.0,0.106860682368
1903,#2064,S,nadph dihydro-nicotinamide-adenine-dinucleotidephosphate,ACFIXJIJDZMPPO-XCSFTKGKSA-N,NC(=O)C1=CN([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)C=CC1,0.0,0.106847122312
1885,#2046,S,5*6-dihydroxy-nadp,LRAVAOPKUBJONV-MFVBCOROSA-N,NC(=O)C1=CN([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)C1,0.0,0.106847122312
704,#757,S,guaifenesin,HSRJKNPTNIJEKV-UHFFFAOYSA-N,COc1ccccc1OCC(O)CO,0.0,0.106826551259
5545,#6071,S,indane-5-sulfonamide,XVQJTFMKKZBBSX-UHFFFAOYSA-N,NS(=O)(=O)c1ccc2c(c1)CCC2,0.0,0.106812469661
439,#473,S,diclofenac,DCOPUUMXTXDBNB-UHFFFAOYSA-N,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0,0.106797099113
968,#1036,S,dinoprost tromethamine,PXGPLTODNUVGFL-BRIYLRKRSA-N,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.10679218173
2795,#3074,S,{3-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-propyl}-phosphonic acid,JMZWWHLIKAYMPJ-SSDOTTSWSA-N,Cc1ncc(COP(=O)(O)O)c(CNC[C@@H](C)OP(=O)(O)O)c1O,0.0,0.106621600688
3540,#3912,S,bilh 434,KNRVCCXHLSHTFW-SEAFADMZSA-N,Cc1ccc2c(c1)C(=O)[C@@]1(O[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4csnn4)cc3)[C@@H]1C(=O)O)C2=O,0.0,0.106617495418
1887,#2048,S,5-(3-amino-4*4-dihyroxy-butylsulfanylmethyl)-tetrahydro-furan-2*3*4-triol,IQFWYNFDWRYSRA-FIJBBSBCSA-N,N[C@@H](CCSC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O,0.0,0.106516577303
2863,#3154,S,[methylthio]acetate,HGTBAIVLETUVCG-UHFFFAOYSA-N,CSCC(=O)O,0.0,0.106498077512
3337,#3682,S,1-[pyrrol-1-yl-2*5-dione-methoxymethyl]-pyrrole-2*5-dione,UTRLJOWPWILGSB-UHFFFAOYSA-N,O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O,0.0,0.106441743672
5881,#6415,S,carbobenzyloxy-(l)-leucinyl-(l)leucinyl methoxymethylketone,LHCNZPLAATYYPI-SLFFLAALSA-N,COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,0.0,0.106439106166
195,#210,S,codeine,OROGSEYTTFOCAN-DNJOTXNNSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.106245599687
3667,#4060,S,2'-monophosphoadenosine-5'-diphosphoribose,ICNHOLCERMYLRZ-FJUXWURESA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.106204614043
5788,#6321,S,prephenic acid,FPWMCUPFBRFMLH-HDKIZWTHSA-N,O=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@H](O)C=C1,0.0,0.105987071991
844,#906,S,methoxyflurane,RFKMCNOHBTXSMU-UHFFFAOYSA-N,COC(F)(F)C(Cl)Cl,0.0,0.105930946767
640,#693,S,tropicamide,BGDKAVGWHJFAGW-UHFFFAOYSA-N,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.0,0.105829015374
2920,#3214,S,diphenylacetic acid,PYHXGXCGESYPCW-UHFFFAOYSA-N,O=C(O)C(c1ccccc1)c1ccccc1,0.0,0.105807445943
3530,#3899,S,3*3-dichloro-2-phosphonomethyl-acrylic acid,IBGSKYLUHGAGLB-UHFFFAOYSA-N,O=C(O)C(CP(=O)(O)O)=C(Cl)Cl,0.0,0.10574491322
3515,#3881,S,5-oxo-l-norleucine,KSIJECNNZVKMJG-RXMQYKEDSA-N,CC(=O)CC[C@@H](N)C(=O)O,0.0,0.105643048882
1818,#1971,S,4-(methylsulfanyl)-2-oxobutanoic acid,SXFSQZDSUWACKX-UHFFFAOYSA-N,CSCCC(=O)C(=O)O,0.0,0.105643048882
1432,#1539,S,(5-oxo-5*6-dihydro-indolo[1*2-a]quinazolin-7-yl)-acetic acid,INSBKYCYLCEBOD-UHFFFAOYSA-N,O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12,0.0,0.105631224811
368,#391,S,haloperidol,LNEPOXFFQSENCJ-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0.0,0.105559483171
5138,#5654,S,(2s)-4-(4-fluorobenzyl)-n-(3-sulfanylpropyl)piperazine-2-carboxamide,OYTFYWWLBPDTNS-AWEZNQCLSA-N,O=C(NCCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1,0.0,0.105491273105
3859,#4266,S,lividomycin a,DBLVDAUGBTYDFR-SWMBIRFSSA-N,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.105275847018
1624,#1752,S,gamma-phenyl-butyric acid,OBKXEAXTFZPCHS-UHFFFAOYSA-N,O=C(O)CCCc1ccccc1,0.0,0.105243176222
3773,#4174,S,apramycin,XZNUGFQTQHRASN-XQENGBIVSA-N,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O,0.0,0.105238012969
2307,#2515,S,7-(1*1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4*7-dihydro-5h-thieno[2*3-c]pyran-3-carboxylic acid,MDYIGSPVMWSFEZ-JTQLQIEISA-N,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21,0.0,0.105141334236
3972,#4391,S,isatoribine,TZYVRXZQAWPIAB-FCLHUMLKSA-N,Nc1nc(=O)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,0.0,0.104996941984
1144,#1233,S,paromomycin,UOZODPSAJZTQNH-LSWIJEOBSA-N,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.104992844164
319,#341,S,framycetin,PGBHMTALBVVCIT-VCIWKGPPSA-N,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.104992844164
5514,#6040,S,4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide,RSNSGNZRUMHXAY-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1,0.0,0.104794032872
2055,#2228,S,(2z)-3-{[oxido(oxo)phosphino]oxy}-2-phenylacrylate,WSMRUPUEYOBWRC-UHFFFAOYSA-N,O=C(O)/C(=C/OP(=O)=O)c1ccccc1,0.0,0.104791291058
1347,#1444,S,phosphoribosyl atp,RKNHJBVBFHDXGR-QBPNNELESA-N,N=c1c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.10466902703
1212,#1303,S,etoxeridine,KJTKYGFGPQSRRA-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1,0.0,0.104652702808
499,#539,S,pentazocine,VOKSWYLNZZRQPF-GDIGMMSISA-N,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,0.0,0.104614317417
4737,#5237,S,(9s*10e*12z)-9-hydroxyoctadeca-10*12-dienoic acid,NPDSHTNEKLQQIJ-QGZVFWFLSA-N,CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O,0.0,0.104568324983
2412,#2636,S,ricinoleic acid,WBHHMMIMDMUBKC-KRWDZBQOSA-N,CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)O,0.0,0.104568324983
4371,#4864,S,(9z*11e*13s)-13-hydroxyoctadeca-9*11-dienoic acid,HNICUWMFWZBIFP-KRWDZBQOSA-N,CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O,0.0,0.104568324983
2702,#2965,S,5-bromovinyldeoxyuridine,ODZBBRURCPAEIQ-YIZRAAEISA-N,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,0.0,0.104446455836
3187,#3507,S,5-oxo-pyrrolidine-2-carbaldehyde,XBGYMVTXOUKXLG-SCSAIBSYSA-N,O=C[C@H]1CCC(=O)N1,0.0,0.104244291782
5275,#5796,S,isopropyl (2s)-2-ethyl-7-fluoro-3-oxo-3*4-dihydroquinoxaline-1(2h)-carboxylate,KELNNWMENBUHNS-NSHDSACASA-N,CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C,0.0,0.104221627116
1825,#1978,S,hydrolyzed cephalothin,JRYZEMHNDUZNMI-RYUDHWBXSA-N,CC1=C(C(=O)O)N[C@H]([C@H](NC(=O)Cc2cccs2)C(=O)O)SC1,0.0,0.104029111564
4572,#5069,S,1-{2-oxo-3-[(1r)-1-(1h-pyrrol-2-yl)ethyl]-2h-indol-5-yl}urea,KJDBLWKTHMHALD-QMMMGPOBSA-N,C[C@H](C1=c2cc(NC(N)=O)ccc2=NC1=O)c1ccc[nH]1,0.0,0.103983253241
2985,#3287,S,p1-(adenosine-5'-p5-(uridine-5')pentaphosphate,CPTLFMDLEWCNMJ-YZCDDZTHSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.103970862925
2675,#2935,S,p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate,JCFDSPQTEMXXLO-MZWJRZEOSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,0.0,0.103970862925
2987,#3289,S,acetic acid salicyloyl-amino-ester,PCFWLDHLJWUGSU-UHFFFAOYSA-N,CC(=O)ONC(=O)c1ccccc1O,0.0,0.103915676475
3139,#3453,S,gamma-carboxy-glutamic acid,UHBYWPGGCSDKFX-VKHMYHEASA-N,N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O,0.0,0.103910155594
140,#153,S,anagrelide,OTBXOEAOVRKTNQ-UHFFFAOYSA-N,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.0,0.103814378381
23,#32,S,succinic acid,KDYFGRWQOYBRFD-UHFFFAOYSA-N,O=C(O)CCC(=O)O,0.0,0.103795863688
1828,#1982,S,o-succinylbenzoate,YIVWQNVQRXFZJB-UHFFFAOYSA-N,O=C(O)CCC(=O)c1ccccc1C(=O)O,0.0,0.103758133948
5834,#6367,S,[(4r)-2*2-dimethyl-1*3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate,BUTLRPVAJSANIT-NSHDSACASA-N,C=CCCCC[P@](=O)(O)OC[C@@H]1COC(C)(C)O1,0.0,0.103689976037
4437,#4931,S,(2s*3s)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1*2*4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine,XCCSSVMRGIQMGF-LPHOPBHVSA-N,CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1,0.0,0.103632576764
1164,#1253,S,mmda,YQYUWUKDEVZFDB-UHFFFAOYSA-N,COc1cc(CC(C)N)cc2c1OCO2,0.0,0.103566981852
5741,#6272,S,phenylalanylmethylchloride,CNNSBPMDYXZFTQ-VIFPVBQESA-N,N[C@@H](Cc1ccccc1)C(=O)CCl,0.0,0.103564567864
2302,#2508,S,mono-[3*4-dihydroxy-5-(5-methyl-benzoimidazol-1-yl)-tetrahydor-furan-2-ylmethyl] ester,HGUDFQQPANTQEU-WUHRBBMRSA-N,Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.10340218991
5938,#6479,S,5-(4-methoxybiphenyl-3-yl)-1*2*5-thiadiazolidin-3-one 1*1-dioxide,IGXKSKWHHHYBFM-UHFFFAOYSA-N,COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O,0.0,0.103371664882
6198,#6757,S,amfecloral,VBZDETYCYXPOAK-UHFFFAOYSA-N,CC(Cc1ccccc1)/N=C/C(Cl)(Cl)Cl,0.0,0.10324562341
1366,#1465,S,1-hydroxy-1-thio-glycerol,DLQCXFUWHQZWJQ-GSVOUGTGSA-N,OC[C@@H](O)CSO,0.0,0.10322381556
5485,#6010,S,2*6-dibromo-4-phenoxyphenol,CRSZEDOZGJPOHP-UHFFFAOYSA-N,Oc1c(Br)cc(Oc2ccccc2)cc1Br,0.0,0.103213816881
3022,#3327,S,n5-(1-imino-3-butenyl)-l-ornithine,KRILJVOCVSUPMA-SSDOTTSWSA-N,CCCC(=N)NCCC[C@@H](N)C(=O)O,0.0,0.102961696684
1108,#1187,S,hexobarbital,UYXAWHWODHRRMR-UHFFFAOYSA-N,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0.0,0.102798596025
1535,#1650,S,16*17-androstene-3-ol,KRVXMNNRSSQZJP-PHFHYRSDSA-N,C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2,0.0,0.102764882147
6243,#6805,S,etofibrate,XXRVYAFBUDSLJX-UHFFFAOYSA-N,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1,0.0,0.102521814406
4974,#5484,S,2-acetylamino-4-methyl-pentanoic acid [1-(1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide,FMYKJLXRRQTBOR-BZSNNMDCSA-N,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,0.0,0.102440014482
2814,#3096,S,n2-[(benzyloxy)carbonyl]-n1-[(3s)-1-cyanopyrrolidin-3-yl]-l-leucinamide,IMTUSTXBVIALBC-SJORKVTESA-N,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1,0.0,0.102300286293
2841,#3127,S,2-keto-3-deoxygluconate,WPAMZTWLKIDIOP-UCORVYFPSA-N,O=C(O)C(=O)C[C@H](O)[C@@H](O)CO,0.0,0.102227985859
3313,#3656,S,d-[(amino)carbonyl]phenylalanine,IPWQOZCSQLTKOI-QMMMGPOBSA-N,NC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.102180056274
2217,#2415,S,acetylamino-acetic acid,OKJIRPAQVSHGFK-UHFFFAOYSA-N,CC(=O)NCC(=O)O,0.0,0.102057546377
2058,#2232,S,n-acetylalanine,KTHDTJVBEPMMGL-VKHMYHEASA-N,CC(=O)N[C@@H](C)C(=O)O,0.0,0.102057546377
3459,#3821,S,n2-({[(4-bromophenyl)methyl]oxy}carbonyl)-n1-[(1s)-1-formylpentyl]-l-leucinamide,UEDKSAKLZBMNMA-ROUUACIJSA-N,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1,0.0,0.101996608078
6241,#6803,S,fenbufen,ZPAKPRAICRBAOD-UHFFFAOYSA-N,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0.0,0.101857475936
2439,#2668,S,imino-tryptophan,LKYWXXAVLLVJAS-UHFFFAOYSA-N,N=C(Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.101850315928
3352,#3698,S,3-methylcytosine,UPHQQDZIRIHPHU-UHFFFAOYSA-O,C[n+]1c(N)cc[nH]c1=O,0.0,0.101735621691
1871,#2030,S,(5s)-5-iododihydro-2*4(1h*3h)-pyrimidinedione,YGKCTZPSAOUUMT-UWTATZPHSA-N,O=C1NC[C@@H](I)C(=O)N1,0.0,0.10169634223
4044,#4473,S,indacaterol,QZZUEBNBZAPZLX-QFIPXVFZSA-N,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,0.0,0.101695276797
4266,#4752,S,nepafenac,QEFAQIPZVLVERP-UHFFFAOYSA-N,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,0.0,0.101670265198
5956,#6499,S,1*1*1-trifluoro-3-(octylthio)acetone,WMQHRXUKAYSPPK-UHFFFAOYSA-N,CCCCCCCCSCC(=O)C(F)(F)F,0.0,0.101627029479
2252,#2455,S,indolylpropionic acid,GOLXRNDWAUTYKT-UHFFFAOYSA-N,O=C(O)CCc1c[nH]c2ccccc12,0.0,0.101536042988
921,#985,S,trilostane,KVJXBPDAXMEYOA-CXANFOAXSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,0.0,0.101472042501
1666,#1797,S,2-(1*1'-biphenyl-4-yl)propanoic acid,JALUUBQFLPUJMY-NSHDSACASA-N,C[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1,0.0,0.101312510669
5856,#6390,S,(3s*5r*7r*8s*9s*10r)-7-(hydroxymethyl)-3-(2-naphthyl)-1*6-dioxa-2-azaspiro[4.5]decane-8*9*10-triol,ZCJBDRSKHARECB-PYTCMNEWSA-N,OC[C@H]1O[C@@]2(C[C@@H](c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.10107421875
6298,#6862,S,avibactam,NDCUAPJVLWFHHB-UHNVWZDZSA-N,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,0.0,0.101012326777
1280,#1373,S,ketazolam,PWAJCNITSBZRBL-UHFFFAOYSA-N,CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,0.0,0.100951395929
4988,#5498,S,(2s)-1-(2*5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol,HVMGGHDPXHODHE-AWEZNQCLSA-N,Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1,0.0,0.10092240572
6236,#6798,S,flubendazole,CPEUVMUXAHMANV-UHFFFAOYSA-N,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,0.0,0.100809551775
2156,#2344,S,oxaloacetate ion,KHPXUQMNIQBQEV-UHFFFAOYSA-N,O=C(O)CC(=O)C(=O)O,0.0,0.100808463991
3097,#3404,S,2-dehydropantoate,PKVVTUWHANFMQC-UHFFFAOYSA-N,CC(C)(CO)C(=O)C(=O)O,0.0,0.100808463991
3198,#3521,S,2-amino-3-ketobutyric acid,SAUCHDKDCUROAO-VKHMYHEASA-N,CC(=O)[C@H](N)C(=O)O,0.0,0.100808463991
2308,#2516,S,5-fluorolevulinic acid,MBVLGMJBSFUHKW-UHFFFAOYSA-N,O=C(O)CCC(=O)CF,0.0,0.100739873946
4238,#4711,S,zaltoprofen,MUXFZBHBYYYLTH-UHFFFAOYSA-N,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0.0,0.100722752512
1945,#2111,S,3-hydroxyphenylalanine,JZKXXXDKRQWDET-QMMMGPOBSA-N,N[C@@H](Cc1cccc(O)c1)C(=O)O,0.0,0.100666895509
600,#650,S,metyrosine,NHTGHBARYWONDQ-JTQLQIEISA-N,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,0.0,0.100666895509
19,#28,S,l-tyrosine,OUYCCCASQSFEME-QMMMGPOBSA-N,N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0,0.100666895509
3751,#4151,S,aniracetam,ZXNRTKGTQJPIJK-UHFFFAOYSA-N,COc1ccc(C(=O)N2CCCC2=O)cc1,0.0,0.100660674274
6142,#6693,S,triflusal,RMWVZGDJPAKBDE-UHFFFAOYSA-N,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,0.0,0.100630119443
5087,#5602,S,(9s*12s)-9-(1-methylethyl)-7*10-dioxo-2-oxa-8*11-diazabicyclo[12.2.2]octadeca-1(16)*14*17-triene-12-carboxylic acid,RRAAROKJUVKWAF-RDJZCZTQSA-N,CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@@H](C(=O)O)NC1=O,0.0,0.100558325648
3229,#3554,S,(2-sulfanyl-3-phenylpropanoyl)-phe-tyr,GIVBBFGMRNXKPE-SMIHKQSGSA-N,O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)Cc1ccccc1,0.0,0.100511357188
6093,#6642,S,[(3r*4s*5s*7r)-4*8-dihydroxy-3*5*7-trimethyl-2-oxooctyl]phosphonic acid,OMENZZONRIXNPG-HJGDQZAQSA-N,C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@H](=O)O,0.0,0.100491560996
2638,#2896,S,2*3-dihydroxy-5-oxo-hexanedioate,QUURPCHWPQNNGL-ZAFYKAAXSA-N,O=C(O)C(=O)C[C@H](O)[C@@H](O)C(=O)O,0.0,0.100466892123
1122,#1209,S,bezafibrate,IIBYAHWJQTYFKB-UHFFFAOYSA-N,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.0,0.100454226136
1645,#1775,S,3-phenylpropionic acid,XMIIGOLPHOKFCH-UHFFFAOYSA-N,O=C(O)CCc1ccccc1,0.0,0.100424863398
2772,#3042,S,3-(p-tolyl)propionic acid,LDYGRLNSOKABMM-UHFFFAOYSA-N,Cc1ccc(CCC(=O)O)cc1,0.0,0.100424863398
4123,#4578,S,slv 306,XMQODGUTLZXUGZ-RPBOFIJWSA-N,CCOC(=O)[C@H](CCc1ccccc1)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1,0.0,0.100358180702
1022,#1092,S,finasteride,DBEPLOCGEIEOCV-WSBQPABSSA-N,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,0.0,0.100212775171
5235,#5755,S,5-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide,LTJNKFUIOOJXNJ-WFASDCNBSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O,0.0,0.100107744336
5236,#5756,S,6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide,PHLKBODTBJLXRD-WFASDCNBSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O,0.0,0.100107744336
2095,#2275,S,quinonoid 7*8-tetrahydrobiopterin,ZHQJVZLJDXWFFX-KODRXGBYSA-N,C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(=N)NC(=O)C2=N1,0.0,0.100030966103
1470,#1582,S,nz-(dicarboxymethyl)lysine,XINFXVVRMYBFMI-YFKPBYRVSA-N,N[C@@H](CCCCNC(C(=O)O)C(=O)O)C(=O)O,0.0,0.099844314158
6400,#6996,S,clonixin,CLOMYZFHNHFSIQ-UHFFFAOYSA-N,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0.0,0.0998425707221
5062,#5573,S,decyl formate,BCLJZFLDSCTULJ-UHFFFAOYSA-N,CCCCCCCCCCOC=O,0.0,0.0998139828444
4926,#5431,S,(5e)-5-[(2*2-difluoro-1*3-benzodioxol-5-yl)methylene]-1*3-thiazolidine-2*4-dione,SRLVNYDXMUGOFI-UHFFFAOYSA-N,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,0.0,0.0997791588306
3877,#4286,S,2-(3-oxo-propylsulfanylcarbonyl)-ethanethiolate,LHLHVBHXBHTTIV-UHFFFAOYSA-N,O=CCCSC(=O)CCS,0.0,0.0996528342366
1102,#1181,S,spirapril,HRWCVUIFMSZDJS-SZMVWBNQSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,0.0,0.0996377915144
2107,#2290,S,acrylic acid,NIXOWILDQLNWCW-UHFFFAOYSA-N,C=CC(=O)O,0.0,0.0995773077011
1788,#1937,S,2-bromoacetyl group,KDPAWGWELVVRCH-UHFFFAOYSA-N,O=C(O)CBr,0.0,0.0995773077011
3546,#3918,S,1-(4-amidinophenyl)-3-(4-chlorophenyl)urea,HQWKMDKTTCPCMQ-UHFFFAOYSA-N,N=C(N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0.0,0.0994935855269
390,#419,S,mephenytoin,GMHKMTDVRCWUDX-UHFFFAOYSA-N,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0.0,0.0994881764054
3466,#3829,S,p-hydroxybenzoic acid,FJKROLUGYXJWQN-UHFFFAOYSA-N,O=C(O)c1ccc(O)cc1,0.0,0.0992655903101
59,#68,S,fluvoxamine,CJOFXWAVKWHTFT-UHFFFAOYSA-N,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0.0,0.0992237702012
1942,#2108,S,(e)-2-fluoro-p-hydroxycinnamate,SBIZDOWXYPNTOJ-UHFFFAOYSA-N,O=C(O)/C(F)=C/c1ccc(O)cc1,0.0,0.0992018729448
4229,#4701,S,bufuralol,SSEBTPPFLLCUMN-UHFFFAOYSA-N,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,0.0,0.0991336032748
2939,#3234,S,alpha*alpha*alpha-trifluoro-p-cresol,BAYGVMXZJBFEMB-UHFFFAOYSA-N,Oc1ccc(C(F)(F)F)cc1,0.0,0.099068813026
3134,#3443,S,1*3*5-trichloro-benzene,XKEFYDZQGKAQCN-UHFFFAOYSA-N,Clc1cc(Cl)cc(Cl)c1,0.0,0.0990092083812
3739,#4138,S,phenyldehydroalanine,YWIQQKOKNPPGDO-UHFFFAOYSA-N,N/C(=C\c1ccccc1)C(=O)O,0.0,0.0989709496498
882,#945,S,clonazepam,DGBIGWXXNGSACT-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,0.0,0.0988152325153
2668,#2928,S,3'-oxo-adenosine,MIAZJCOESMXYNJ-AYPRXHQESA-N,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)[C@@H]1O,0.0,0.0987889915705
4667,#5166,S,n-({(2s*3s)-3-[(benzylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-proline,MERYMLLGRCNRKE-HILJTLORSA-N,CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.098596252501
685,#738,S,aminolevulinic acid,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,NCC(=O)CCC(=O)O,0.0,0.0984718874097
4227,#4697,S,stanozolol,LKAJKIOFIWVMDJ-IYRCEVNGSA-N,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.0,0.0984610170126
2061,#2235,S,2*5*7-trihydroxynaphthoquinone,RROPNRTUMVVUED-UHFFFAOYSA-N,O=C1C(O)=CC(=O)c2c(O)cc(O)cc21,0.0,0.0984495133162
37,#46,S,ergocalciferol,MECHNRXZTMCUDQ-FWTXJDITSA-N,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0.0,0.0983732491732
3202,#3525,S,ethyl-carbamic acid methyl ester,AEARPZNULDFPNQ-UHFFFAOYSA-N,CCNC(=O)OC,0.0,0.0983445644379
31,#40,S,pyridoxal,RADKZDMFGJYCBB-UHFFFAOYSA-N,Cc1ncc(CO)c(C=O)c1O,0.0,0.0983397215605
1596,#1721,S,trifluoroacetonyl coenzyme a,XDIQTPZOIIYCTR-DBXDFDKESA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F,0.0,0.0983276516199
4085,#4524,S,ono-2506,YCYMCMYLORLIJX-SNVBAGLBSA-N,CCCCCC[C@@H](CCC)C(=O)O,0.0,0.0983081385493
5977,#6520,S,(3e)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid,HMXOGGUFCBUALL-UHFFFAOYSA-N,O=C(O)C(=O)/C=C/c1ccccc1O,0.0,0.0982957109809
2930,#3224,S,decanoic acid,GHVNFZFCNZKVNT-UHFFFAOYSA-N,CCCCCCCCCC(=O)O,0.0,0.0982532277703
1914,#2078,S,heparin disaccharide iii-s,GSYQGRODWXMUOO-XKUCOZAXSA-N,O=C(O)C1=C[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](CO)O[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H]2O)O1,0.0,0.0982337966561
4823,#5323,S,2-[3-(5-mercapto-[1*3*4]thiadiazol-2-yl)-ureido]-n-methyl-3-phenyl-propionamide,RKWXKADYTDWZIJ-VIFPVBQESA-N,CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1,0.0,0.097961075604
5469,#5994,S,4-[(7r*7as)-7-hydroxy-1*3-dioxotetrahydro-1h-pyrrolo[1*2-c]imidazol-2(3h)-yl]-1-naphthonitrile,NHBIWLQQJPSMNP-CABCVRRESA-N,N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12,0.0,0.0979585200548
1561,#1681,S,2'-chloro-biphenyl-2*3-diol,SNGROCQMAKYWRE-UHFFFAOYSA-N,Oc1cccc(-c2ccccc2Cl)c1O,0.0,0.0979258045554
477,#514,S,niacin,PVNIIMVLHYAWGP-UHFFFAOYSA-N,O=C(O)c1cccnc1,0.0,0.0978812947869
3882,#4292,S,2-[(3*5-dichloro-4-trioxidanylphenyl)amino]benzoic acid,SNAMTVTZDPUVRA-UHFFFAOYSA-N,O=C(O)c1ccccc1Nc1cc(Cl)c(OOO)c(Cl)c1,0.0,0.0978628695011
1374,#1473,S,dithioerythritol,VHJLVAABSRFDPM-ZXZARUISSA-N,O[C@H](CS)[C@@H](O)CS,0.0,0.0978444963694
1775,#1923,S,d-1*4-dithiothreitol,VHJLVAABSRFDPM-QWWZWVQMSA-N,O[C@H](CS)[C@H](O)CS,0.0,0.0978444963694
3624,#4012,S,1*4-dithiothreitol,VHJLVAABSRFDPM-IMJSIDKUSA-N,O[C@@H](CS)[C@@H](O)CS,0.0,0.0978444963694
802,#859,S,ramelteon,YLXDSYKOBKBWJQ-LBPRGKRZSA-N,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,0.0,0.0978016778827
6081,#6630,S,(11r)-10-acetyl-11-(2*4-dichlorophenyl)-6-hydroxy-3*3-dimethyl-2*3*4*5*10*11-hexahydro-1h-dibenzo[b*e][1*4]diazepin-1-one,JJTPPGUNMJMPLY-QFIPXVFZSA-N,CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl,0.0,0.0976709276438
2849,#3137,S,tricosanoic acid,XEZVDURJDFGERA-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCC(=O)O,0.0,0.0976406782866
6276,#6839,S,bromopride,GIYAQDDTCWHPPL-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0.0,0.0975975617766
4310,#4803,S,2-(3-carboxypropionyl)-6-hydroxy-cyclohexa-2*4-diene carboxylic acid,QJYRAJSESKVEAE-PSASIEDQSA-N,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,0.0,0.0975889712572
1715,#1850,S,3*5-dinitrocatechol,VDCDWNDTNSWDFJ-UHFFFAOYSA-N,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,0.0,0.0974045023322
1216,#1307,S,hydromorphinol,AABLHGPVOULICI-BRJGLHKUSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5,0.0,0.0972782224417
3219,#3544,S,4-hydroxy-3*4-dihydro-1h-pyrimidin-2-one,DEAAWXYGBWCVJW-GSVOUGTGSA-N,O=C1NC=C[C@@H](O)N1,0.0,0.0972646847367
48,#57,S,pyridoxine,LXNHXLLTXMVWPM-UHFFFAOYSA-N,Cc1ncc(CO)c(CO)c1O,0.0,0.0971995517612
3220,#3545,S,oxamic acid,SOWBFZRMHSNYGE-UHFFFAOYSA-N,NC(=O)C(=O)O,0.0,0.097102291882
5217,#5737,S,4-ethyl-5-methyl-2-(1h-tetrazol-5-yl)-1*2-dihydro-3h-pyrazol-3-one,WAVWUEFMWJZZFB-UHFFFAOYSA-N,CCc1c(C)[nH]n(-c2nnn[nH]2)c1=O,0.0,0.0970944240689
3183,#3503,S,hydroxyphenyl propionic acid,NMHMNPHRMNGLLB-UHFFFAOYSA-N,O=C(O)CCc1ccc(O)cc1,0.0,0.097092024982
1032,#1104,S,paclitaxel,RCINICONZNJXQF-MZXODVADSA-N,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,0.0,0.0970860049129
5414,#5939,S,n*n-diethyl-2-[(2-thienylcarbonyl)amino]-4*5*6*7-tetrahydro-1-benzothiophene-3-carboxamide,NZTHBWHANVWSRX-UHFFFAOYSA-N,CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0.0,0.0970373228192
3489,#3854,S,cyclotheonamide a,CDWXSPKJKIUEQF-GLOKNNJPSA-N,N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C\[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O,0.0,0.0970205068588
2770,#3040,S,uridine-diphosphate-n-acetylglucosamine,LFTYTUAZOPRMMI-LSIJYXAZSA-N,CC(=O)N[C@@H]1[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0968851968646
1786,#1935,S,uridine-diphosphate-n-acetylgalactosamine,LFTYTUAZOPRMMI-NESSUJCYSA-N,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,0.0968851968646
3503,#3869,S,proline betaine,CMUNUTVVOOHQPW-ZCFIWIBFSA-O,C[N+]1(C)CCC[C@@H]1C(=O)O,0.0,0.096845112741
2188,#2381,S,2-[3-(2-hydroxy-1*1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1*3-diol,HHKZCCWKTZRCCL-UHFFFAOYSA-N,OCC(CO)(CO)NCCCNC(CO)(CO)CO,0.0,0.0968167930841
3188,#3508,S,oxalic acid,MUBZPKHOEPUJKR-UHFFFAOYSA-N,O=C(O)C(=O)O,0.0,0.0968042090535
2699,#2962,S,n-cyclohexyltaurine,MKWKNSIESPFAQN-UHFFFAOYSA-N,O=S(=O)(O)CCNC1CCCCC1,0.0,0.0967662483454
937,#1002,S,dutasteride,JWJOTENAMICLJG-QWBYCMEYSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F,0.0,0.0965465605259
2245,#2446,S,pyromellitic acid,CYIDZMCFTVVTJO-UHFFFAOYSA-N,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,0.0,0.0965462550521
3040,#3346,S,ethylene dichloride,WSLDOOZREJYCGB-UHFFFAOYSA-N,ClCCCl,0.0,0.0964927151799
907,#971,S,hesperetin,AIONOLUJZLIMTK-AWEZNQCLSA-N,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0.0,0.0962782949209
3245,#3578,S,phosphorylisopropane,QPPQHRDVPBTVEV-UHFFFAOYSA-N,CC(C)OP(=O)(O)O,0.0,0.0962006598711
2182,#2375,S,rb106,ZWDQTNWLXALTOV-QYZOEREBSA-N,O=C(NCC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccccc1)[C@@H](S)Cc1ccccc1,0.0,0.0961176455021
2243,#2444,S,phthalic acid,XNGIFLGASWRNHJ-UHFFFAOYSA-N,O=C(O)c1ccccc1C(=O)O,0.0,0.0960698500276
2480,#2712,S,udp-alpha-d-glucuronic acid,HDYANYHVCAPMJV-LXQIFKJMSA-N,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0960460826755
4245,#4718,S,ginkgolide-m,KDKROYXEHCYLJQ-FJFAJXJPSA-N,C[C@@H]1C(=O)O[C@@H]2C1[C@@]13O[C@@H]4OC(=O)[C@H](O)[C@@]45[C@H](C(C)(C)C)[C@@H](O)[C@@H](OC1=O)[C@@]35[C@H]2O,0.0,0.0960012972355
2017,#2189,S,6-hydroxy-7*8-dihydro purine nucleoside,ZWTNXGIZBOQCAJ-FCIPNVEPSA-N,OC[C@@H]1O[C@@H](N2CNc3c(O)ncnc32)[C@H](O)[C@H]1O,0.0,0.0959744006395
812,#871,S,methyl aminolevulinate,YUUAYBAIHCDHHD-UHFFFAOYSA-N,COC(=O)CCC(=O)CN,0.0,0.0959698706865
1191,#1280,S,codeine methylbromide,MLIBORQWQWVNCO-LEPYJNQMSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314,0.0,0.0959646627307
2690,#2951,S,phenylphosphate,CMPQUABWPXYYSH-UHFFFAOYSA-N,O=P(O)(O)Oc1ccccc1,0.0,0.0958874672651
2082,#2260,S,guanosine-5'-diphosphate-rhamnose,LQEBEXMHBLQMDB-DNTSILOFSA-N,C[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0958720296621
1439,#1546,S,adenosine-5'-monophosphate glucopyranosyl-monophosphate ester,WFPZSXYXPSUOPY-ZPOXOAFESA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,0.0,0.0958720296621
1677,#1808,S,adenosine-5-diphosphoribose,SRNWOUGRCWSEMX-ZQSHOCFMSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,0.0,0.0958720296621
58,#67,S,pravastatin,TUZYXOIXSAXUGO-PZAWKZKUSA-N,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,0.0,0.0956091508269
1906,#2067,S,mdl 101*146,XQAMVCHQGHAELT-YPAWHYETSA-N,CC(C)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C,0.0,0.0956021472812
5311,#5835,S,4-(2-hydroxyphenylsulfinyl)-butylphosphonic acid,FFIGWLBWBXCVHW-KRWDZBQOSA-N,O=[S@@](CCCCP(=O)(O)O)c1ccccc1O,0.0,0.0954083576798
893,#957,S,vigabatrin,PJDFLNIOAUIZSL-UHFFFAOYSA-N,C=CC(N)CCC(=O)O,0.0,0.0953342542052
1081,#1157,S,rolitetracycline,HMEYVGGHISAPJR-IAHYZSEUSA-N,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.0953065156937
5567,#6093,S,methyl-phe-pro-amino-cyclohexylglycine,MDSVGJAUFNXYRR-WCIQWLHISA-N,CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@@H](N)CC1,0.0,0.0950847268105
5867,#6401,S,6-amino-2-methyl-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,PLJNUNPYZVVIRA-UHFFFAOYSA-N,Cc1nc2cc3nc(N)[nH]c(=O)c3cc2[nH]1,0.0,0.0949535518885
2954,#3254,S,3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1*4-dienyl)-alanine,FKLZKBKFGLLJJV-LURJTMIESA-N,N=C1C=C(C[C@H](N)C(=O)O)C(=O)C=C1O,0.0,0.0948480516672
2024,#2196,S,n-benzylformamide,IIBOGKHTXBPGEI-UHFFFAOYSA-N,O=CNCc1ccccc1,0.0,0.0948443710804
2253,#2456,S,4-methylumbelliferyl chitobiose,UPSFMJHZUCSEHU-IWMPZAEYSA-N,CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@@H](Oc3ccc4c(C)cc(=O)oc4c3)[C@H](NC(C)=O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0948315262794
4679,#5178,S,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-pyrrolo[2*3-b]pyridine-3-carboxylate,WQGFCATXRXQKNB-GDNZZTSVSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ncccc13)C2,0.0,0.094745285809
871,#934,S,echothiophate,BJOLKYGKSZKIGU-UHFFFAOYSA-N,CCOP(=O)(OCC)SCC[N+](C)(C)C,0.0,0.0947343483567
1417,#1524,S,1*2-dimethoxyethane,XTHFKEDIFFGKHM-UHFFFAOYSA-N,COCCOC,0.0,0.0947110652924
1562,#1683,S,duroquinone,WAMKWBHYPYBEJY-UHFFFAOYSA-N,CC1=C(C)C(=O)C(C)=C(C)C1=O,0.0,0.0946832597256
93,#104,S,remikiren,UXIGZRQVLGFTOU-VQXQMPIVSA-N,CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,0.0,0.0946545526385
1107,#1186,S,heptabarbital,PAZQYDJGLKSCSI-UHFFFAOYSA-N,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,0.0,0.094621963799
129,#141,S,idoxuridine,XQFRJNBWHJMXHO-RRKCRQDMSA-N,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0.0,0.0944936573505
355,#378,S,sotalol,ZBMZVLHSJCTVON-UHFFFAOYSA-N,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0,0.094375744462
6217,#6779,S,indenolol,MPGBPFMOOXKQRX-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2c1C=CC2,0.0,0.0943751558661
1648,#1778,S,n-{(4s)-4-amino-5-[(2-aminoethyl)amino]pentyl}-n'-nitroguanidine,RMSWBHUVFNFNIZ-ZETCQYMHSA-N,N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-],0.0,0.0942010506988
4430,#4924,S,2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)ethanamide,METKIMKYRPQLGS-GFCCVEGCSA-N,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0.0,0.0941446945071
209,#226,S,atenolol,METKIMKYRPQLGS-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.0,0.0941446945071
3267,#3603,S,4-sulfonamide-[4-(thiomethylaminobutane)]benzamide,XLYYIFIRODREFK-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1,0.0,0.094118103385
1190,#1279,S,haloxazolam,XDKCGKQHVBOOHC-UHFFFAOYSA-N,O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1,0.0,0.0940902978182
3118,#3426,S,salicylhydroxamic acid,HBROZNQEVUILML-UHFFFAOYSA-N,O=C(NO)c1ccccc1O,0.0,0.0940652638674
5078,#5592,S,2*3-dimethyl-1*4-naphthoquinone,LGFDNUSAWCHVJN-UHFFFAOYSA-N,CC1=C(C)C(=O)c2ccccc2C1=O,0.0,0.0940642282367
53,#62,S,menadione,MJVAVZPDRWSRRC-UHFFFAOYSA-N,CC1=CC(=O)c2ccccc2C1=O,0.0,0.0940642282367
3287,#3624,S,pseudotropine,CYHOMWAPJJPNMW-JIGDXULJSA-N,CN1[C@H]2CC[C@@H]1C[C@H](O)C2,0.0,0.0940593928099
1368,#1467,S,n*n-dimethylarginine,YDGMGEXADBMOMJ-LURJTMIESA-N,CN(C)C(=N)NCCC[C@H](N)C(=O)O,0.0,0.0939888730645
2122,#2307,S,[2(r*s)-2-sulfanylheptanoyl]-phe-ala,GOIYKVXXGCPHQU-BPUTZDHNSA-N,CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O,0.0,0.0938270315528
3288,#3627,S,phenylalanine amide,OBSIQMZKFXFYLV-QMMMGPOBSA-N,NC(=O)[C@@H](N)Cc1ccccc1,0.0,0.0937365964055
5950,#6493,S,(3r*4s)-1-[(4-amino-5h-pyrrolo[3*2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol,NTHMDFGHOCNNOE-ZJUUUORDSA-N,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,0.0,0.0936310365796
51,#60,S,aspartame,IAOZJIPTCAWIRG-QWRGUYRKSA-N,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0.0,0.0935927405953
3997,#4417,S,calanolide a,NIDRYBLTWYFCFV-FMTVUPSXSA-N,CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O,0.0,0.0934728235006
6505,#7142,S,grazoprevir,OBMNJSNZOWALQB-NCQNOWPTSA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,0.0,0.0934248939157
52,#61,S,cholecalciferol,QYSXJUFSXHHAJI-RWDMXNMGSA-N,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C,0.0,0.0933673381805
3593,#3975,S,allosamizoline,MKJAYSJDHSEFRI-YMVPXFTJSA-N,CN(C)C1=N[C@H]2[C@@H](O1)[C@@H](CO)[C@H](O)[C@@H]2O,0.0,0.0933287218213
1264,#1355,S,dihydromorphine,IJVCSMSMFSCRME-KBQPJGBKSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,0.0,0.0932943075895
1640,#1770,S,acetyl dithranol,IXLRLZOYKJERRA-UHFFFAOYSA-N,O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2,0.0,0.0932657942176
5903,#6439,S,7*8-dichloro-1*2*3*4-tetrahydroisoquinoline,WFPUBEDBBOGGIQ-UHFFFAOYSA-N,Clc1ccc2c(c1Cl)CNCC2,0.0,0.0932540223002
3493,#3858,S,8*9-dichloro-2*3*4*5-tetrahydro-1h-benzo[c]azepine,IADAQXMUWITWNG-UHFFFAOYSA-N,Clc1ccc2c(c1Cl)CNCCC2,0.0,0.0932540223002
4815,#5315,S,s-atrolactic acid,NWCHELUCVWSRRS-VIFPVBQESA-N,C[C@@](O)(C(=O)O)c1ccccc1,0.0,0.0931553393602
2585,#2833,S,tubercidin,HDZZVAMISRMYHH-LITAXDCLSA-N,Nc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0931348800659
3559,#3931,S,argadin,FOZYKTUSOWWQGR-KNPYFFGGSA-N,CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O,0.0,0.0930636748672
5137,#5653,S,(2s)-4-(4-fluorobenzyl)-n-(2-sulfanylethyl)piperazine-2-carboxamide,CEXXKSSFAKABEN-ZDUSSCGKSA-N,O=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1,0.0,0.0928573012352
4934,#5441,S,7-[(3-chlorobenzyl)oxy]-4-[(methylamino)methyl]-2h-chromen-2-one,JMGUSOLCNQVZCT-UHFFFAOYSA-N,CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12,0.0,0.0928562805057
2580,#2828,S,acetic acid,QTBSBXVTEAMEQO-UHFFFAOYSA-N,CC(=O)O,0.0,0.0927751734853
5053,#5564,S,decyl(dimethyl)phosphine oxide,GSVLCKASFMVUSW-UHFFFAOYSA-N,CCCCCCCCCCP(C)(C)=O,0.0,0.0927607044578
4588,#5085,S,(6s)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1*2-a]pyrazin-4(6h)-one,HPAFVLDARQIHPU-HNNXBMFYSA-N,O=C([C@@H]1C=Cc2c(Cl)nc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1,0.0,0.0927513614297
5269,#5790,S,n-[(1s)-1-{1-[(1r*3e)-1-acetylpent-3-en-1-yl]-1h-1*2*3-triazol-4-yl}-1*2-dimethylpropyl]benzamide,OEHUTYXPQSSKAK-NQIIRXRSSA-N,C/C=C/C[C@H](C(C)=O)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1,0.0,0.0926794186234
5279,#5801,S,4-(2-hydroxyphenylthio)-1-butenylphosphonic acid,GHNIEXOPSISMGX-UHFFFAOYSA-N,O=P(O)(O)/C=C/CCSc1ccccc1O,0.0,0.0925063639879
3804,#4207,S,choline alfoscerate,SUHOQUVVVLNYQR-MRVPVSSYSA-O,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,0.0,0.0924562811852
5122,#5637,S,3-(4-hydroxy-phenyl)pyruvic acid,KKADPXVIOXHVKN-UHFFFAOYSA-N,O=C(O)C(=O)Cc1ccc(O)cc1,0.0,0.0923383757472
5077,#5591,S,3-(4-diethylamino-2-hydroxy-phenyl)-2-methyl-propionic acid,JAEWDFYDSACHDN-UHFFFAOYSA-N,CCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1,0.0,0.0923249647021
2415,#2641,S,1-carboxyethylaminomethyl-4-aminomethylbenzene,IHQRRZIPLZXOKB-UHFFFAOYSA-N,NCc1ccc(CNCCC(=O)O)cc1,0.0,0.0923032537103
3246,#3579,S,n-trimethyllysine,MXNRLFUSFKVQSK-MRVPVSSYSA-O,C[N+](C)(C)CCCC[C@@H](N)C(=O)O,0.0,0.0922190919518
2249,#2452,S,1-3 sugar ring of pentamannosyl 6-phosphate,HDQMHAJOIVYOIP-QPBMUXFQSA-N,O=P(O)(O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.091999925673
3554,#3926,S,7*8-dimethylalloxazine,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,0.0,0.0919721573591
1675,#1806,S,(s)-ampa,UUDAMDVQRQNNHZ-YFKPBYRVSA-N,Cc1onc(O)c1C[C@H](N)C(=O)O,0.0,0.0918953046203
2031,#2203,S,9-methylguanine,UUWJNBOCAPUTBK-UHFFFAOYSA-N,Cn1cnc2c(O)nc(N)nc21,0.0,0.0918599367142
3280,#3617,S,n-methyl-n-propargyl-3-(2*4-dichlorophenoxy)propylamine,BTFHLQRNAMSNLC-UHFFFAOYSA-N,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0.0,0.0918446034193
2619,#2873,S,vinylglycine,RQVLGLPAZTUBKX-VKHMYHEASA-N,C=C[C@H](N)C(=O)O,0.0,0.0917509794235
2246,#2448,S,n-[amino(imino)methyl]glycine,BPMFZUMJYQTVII-UHFFFAOYSA-N,N=C(N)NCC(=O)O,0.0,0.0917509794235
3203,#3526,S,n-methyl-alpha-beta-dehydroalanine,FLEYLGCAQDCGHN-UHFFFAOYSA-N,C=C(NC)C(=O)O,0.0,0.0917509794235
1461,#1572,S,2-ammoniobut-3-enoate* 2-amino-3-butenoate,RQVLGLPAZTUBKX-GSVOUGTGSA-N,C=C[C@@H](N)C(=O)O,0.0,0.0917509794235
6208,#6769,S,kebuzone,LGYTZKPVOAIUKX-UHFFFAOYSA-N,CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0,0.0917403101921
6464,#7069,S,kitasamycin,IEMDOFXTVAPVLX-ADNGMUMBSA-N,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,0.0,0.0916311889887
5034,#5545,S,1-(3-(2*4-dimethylthiazol-5-yl)-4-oxo-2*4-dihydroindeno[1*2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea,KRKQVGZXTNLQSV-UHFFFAOYSA-N,Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1,0.0,0.091585829854
2118,#2303,S,7*8-dihydroxy-1-methoxy-3-methyl-10-oxo-4*10-dihydro-1h*3h-pyrano[4*3-b]chromene-9-carboxylic acid,RSFJMLCZHPZXCW-AANKLQPISA-N,CO[C@@H]1O[C@@H](C)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c21,0.0,0.0915745869279
3332,#3677,S,ru78191,WWYDYZMNFQIYPT-UHFFFAOYSA-N,O=C(O)C(C(=O)O)c1ccccc1,0.0,0.0913253650069
5864,#6398,S,n-benzoyl-d-alanine,UAQVHNZEONHPQG-SSDOTTSWSA-N,C[C@@H](NC(=O)c1ccccc1)C(=O)O,0.0,0.0913179814816
2669,#2929,S,2'-5'dideoxyuridine,FDCFKLBIAIKUKB-CHKWXVPMSA-N,C[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O,0.0,0.091202057898
3253,#3588,S,6-methyl-formycin a,MZVZLZFBHQNYSK-CPXCQARFSA-N,Cn1cnc2c([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nnc-2c1N,0.0,0.0911732539535
5214,#5733,S,6-(3'*5'-dimethylbenzyl)-1-ethoxymethyl-5-isopropyluracil,NVGVZWUORYLPAL-UHFFFAOYSA-N,CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O,0.0,0.0911527276039
3361,#3709,S,3-chloro-9-ethyl-6*7*8*9*10*11-hexahydro-7*11-methanocycloocta[b]quinolin-12-amine,QTPHSDHUHXUYFE-NWDGAFQWSA-N,CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2,0.0,0.0911387428641
378,#404,S,anisotropine methylbromide,XGGHHHBGPSNXFE-UHFFFAOYSA-N,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,0.0,0.0910416096449
5815,#6348,S,9-(4-hydroxy-2*6-dimethyl-phenyl)-3*7-dimethyl-nona-4*6*8-trienoic acid,NGRFDFMAPACMPF-CQSZACIVSA-N,CC(/C=C/c1c(C)cc(O)cc1C)=C\C=C\[C@@H](C)CC(=O)O,0.0,0.0909825786948
1215,#1306,S,delorazepam,CHIFCDOIPRCHCF-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,0.0,0.0909127295017
862,#925,S,fluocinonide,WJOHZNCJWYWUJD-IUGZLZTKSA-N,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0.0,0.0908762440085
3601,#3984,S,3-amino-1-chloro-4-phenyl-butanol-2-yl,YXWOYBQZWSLSMU-UWVGGRQHSA-N,N[C@@H](Cc1ccccc1)[C@@H](O)CCl,0.0,0.0908499956131
267,#287,S,phenylpropanolamine,DLNKOYKMWOXYQA-VXNVDRBHSA-N,C[C@@H](N)[C@@H](O)c1ccccc1,0.0,0.0907676741481
1198,#1287,S,cathine,DLNKOYKMWOXYQA-IONNQARKSA-N,C[C@H](N)[C@@H](O)c1ccccc1,0.0,0.0907676741481
2732,#2998,S,triethyl phosphate,DQWPFSLDHJDLRL-UHFFFAOYSA-N,CCOP(=O)(OCC)OCC,0.0,0.0906060412526
5568,#6094,S,6-benzyl-1-ethoxymethyl-5-isopropyl uracil,MLILORUFDVLTSP-UHFFFAOYSA-N,CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,0.0,0.090593919158
3115,#3423,S,difluoromethionine,YHBNXKYHZMAFED-VKHMYHEASA-N,N[C@@H](CCSC(F)F)C(=O)O,0.0,0.0905874818563
3083,#3390,S,2-aminoquinazolin-4(3h)-one,SDTFBAXSPXZDKC-UHFFFAOYSA-N,Nc1nc2ccccc2c(=O)[nH]1,0.0,0.0905739888549
541,#586,S,nicergoline,YSEXMKHXIOCEJA-FVFQAYNVSA-N,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,0.0,0.0905422121286
278,#299,S,mupirocin,MINDHVHHQZYEEK-OYXVVHJOSA-N,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.0,0.0904053300619
2009,#2179,S,thiocoumarin,DIOZFKOOIBATNZ-UHFFFAOYSA-N,CN(C)CCCOc1cc(=O)sc2ccccc12,0.0,0.0903779491782
5304,#5828,S,2-heptyl-4-hydroxy quinoline n-oxide,NZPACTGCRWDXCJ-UHFFFAOYSA-N,CCCCCCCc1cc(O)c2ccccc2[n+]1[O-],0.0,0.0903484150767
4161,#4620,S,doripenem,AVAACINZEOAHHE-VFZPANTDSA-N,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,0.0,0.0903441235423
4781,#5281,S,4-(2-aminoethyl)-2-ethylphenol,LDAFQVRTSOETPE-UHFFFAOYSA-N,CCc1cc(CCN)ccc1O,0.0,0.0903118774295
936,#1001,S,anisindione,XRCFXMGQEVUZFC-UHFFFAOYSA-N,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0.0,0.0901877507567
681,#734,S,dacarbazine,FDKXTQMXEQVLRF-UHFFFAOYSA-N,CN(C)N=Nc1[nH]cnc1C(N)=O,0.0,0.0901432037354
6519,#7158,S,aclarubicin,USZYSDMBJDPRIF-SVEJIMAYSA-N,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,0.0,0.0901404544711
4928,#5434,S,l-benzylsuccinic acid,GTOFKXZQQDSVFH-SECBINFHSA-N,O=C(O)C[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0900920405984
5637,#6164,S,2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2*5-dihydroxy-cyclopent-3-enyl ester,XILHLKXLRFUQFI-QLPKVWCKSA-N,COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3[C@@H](O)C=C[C@H]3O)c2c1,0.0,0.0899883061647
43,#52,S,icosapent,JAZBEHYOTPTENJ-UHFFFAOYSA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,0.0,0.0899443104863
1998,#2166,S,n-tridecanoic acid,SZHOJFHSIKHZHA-UHFFFAOYSA-N,CCCCCCCCCCCCC(=O)O,0.0,0.08983284235
421,#454,S,cephalexin,ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,0.0,0.0897489562631
1553,#1672,S,s-hydroxycysteine,FXIRVRPOOYSARH-REOHCLBHSA-N,N[C@@H](CSO)C(=O)O,0.0,0.0897120535374
1781,#1930,S,(7as*12ar*12bs)-1*2*3*4*7a*12*12a*12b-octahydroindolo[2*3-a]quinolizin-7(6h)-one,PGKUSHWBQJPFOP-LBPRGKRZSA-N,O=C1CN2CCCC[C@H]2c2[nH]c3ccccc3c21,0.0,0.0896833911538
408,#440,S,methoxsalen,QXKHYNVANLEOEG-UHFFFAOYSA-N,COc1c2occc2cc2ccc(=O)oc12,0.0,0.0896692872047
2583,#2831,S,dephospho coenzyme a,KDTSHFARGAKYJN-OIODXMIOSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS,0.0,0.0896117165685
643,#696,S,phenylbutazone,VYMDGNCVAMGZFE-UHFFFAOYSA-N,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0,0.0895881280303
6238,#6800,S,fentonium,CSYZZFNWCDOVIM-OCTNZTSRSA-N,C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2,0.0,0.0895765945315
4305,#4798,S,n-cyclooctylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide,MMLOIDMSBRJZAE-FQEVSTJZSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCCC2)cc1,0.0,0.0894154757261
4301,#4793,S,n-cycloheptylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide,BYTJPDBCLWUEBU-IBGZPJMESA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCC2)cc1,0.0,0.0894154757261
1936,#2102,S,mmi-175,QJAPFAZHNSZLJE-KXZVVICLSA-N,CC(C)C[C@H](NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@H](O)C[C@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C,0.0,0.0893095061183
5298,#5821,S,(3e)-2*6-dioxo-6-phenylhex-3-enoate,QPGAZPBFRAAJBD-UHFFFAOYSA-N,O=C(O)C(=O)/C=C/CC(=O)c1ccccc1,0.0,0.0891762450337
207,#224,S,methadone,USSIQXCVUWKGNF-UHFFFAOYSA-N,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0891678929329
2659,#2917,S,2'*6'-dichloro-biphenyl-2*6-diol,MCZUCSAAGDCHHN-UHFFFAOYSA-N,Oc1cccc(-c2c(Cl)cccc2Cl)c1O,0.0,0.0890625119209
3295,#3636,S,ergosterol,DNVPQKQSNYMLRS-JJFPYFOFSA-N,CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C,0.0,0.0890429988503
5519,#6045,S,5-chloro-7-[(1-methylethyl)amino]pyrazolo[1*5-a]pyrimidine-3-carbonitrile,HFTLYNKTSANXFA-UHFFFAOYSA-N,CC(C)Nc1cc(Cl)nc2c(C#N)cnn12,0.0,0.0888741463423
2892,#3185,S,5-iodouracil,KSNXJLQDQOIRIP-UHFFFAOYSA-N,O=c1[nH]cc(I)c(=O)[nH]1,0.0,0.0887144133449
2785,#3061,S,uracil,ISAKRJDGNUQOIC-UHFFFAOYSA-N,O=c1cc[nH]c(=O)[nH]1,0.0,0.0887144133449
227,#244,S,methylergometrine,UNBRKDKAWYKMIV-QWQRMKEZSA-N,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0886466130614
2239,#2440,S,kifunensine,OIURYJWYVIAOCW-PQMKYFCFSA-N,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,0.0,0.0886431112885
549,#594,S,lamivudine,JTEGQNOMFQHVDC-NKWVEPMBSA-N,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,0.0,0.0886126831174
917,#981,S,sertraline,VGKDLMBJGBXTGI-SJCJKPOMSA-N,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0.0,0.0885361582041
5569,#6095,S,n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]acetamide,FJDDSMSDZHURBJ-UHFFFAOYSA-N,COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1,0.0,0.0883578062057
5895,#6429,S,2-[4-(2h-1*4-benzothiazine-3-yl)-piperazine-1-ly]-1*3-thiazole-4-carboxylic acid ethylester,AQJQFCRTSWIUCY-UHFFFAOYSA-N,CCOC(=O)c1csc(N2CCN(C3=Nc4ccccc4SC3)CC2)n1,0.0,0.0882676467299
4122,#4577,S,sr 31747,MYKJVLTXPNIGOV-UHFFFAOYSA-N,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,0.0,0.088144429028
2824,#3109,S,6-phenyl-4(r)-(7-phenyl-heptanoylamino)-hexanoic acid,SMNHQYPORNSAQH-QHCPKHFHSA-N,O=C(O)CC[C@H](CCc1ccccc1)NC(=O)CCCCCCc1ccccc1,0.0,0.0881182178855
3605,#3988,S,norleucine,LRQKBLKVPFOOQJ-RXMQYKEDSA-N,CCCC[C@@H](N)C(=O)O,0.0,0.0880794301629
5940,#6481,S,tert-butyl 2-cyano-2-methylhydrazinecarboxylate,SWELYBAPJHIOQT-UHFFFAOYSA-N,CN(C#N)NC(=O)OC(C)(C)C,0.0,0.0880360305309
5537,#6063,S,ethyl 3-[4-(aminosulfonyl)phenyl]propanoate,OJBJALUJMRMNIR-UHFFFAOYSA-N,CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,0.0,0.0879327729344
466,#502,S,rifabutin,ATEBXHFBFRCZMA-OZFKZPMASA-N,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,0.0,0.0876923948526
34,#43,S,l-tryptophan,QIVBCDIJIAJPQS-VIFPVBQESA-N,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.0876836553216
952,#1019,S,amifostine,JKOQGQFVAUAYPM-UHFFFAOYSA-N,NCCCNCCSP(=O)(O)O,0.0,0.0876829475164
6108,#6658,S,n-(4-oxo-5*6*7*8-tetrahydro-4h-[1*3]thiazolo[5*4-c]azepin-2-yl)acetamide,OYHOEDBNAJPFKK-UHFFFAOYSA-N,CC(=O)Nc1nc2c(s1)C(=O)NCCC2,0.0,0.0876742526889
3211,#3535,S,4-methyl-pyrroline-5-carboxylic acid,ZVJPMCWYCLEWPG-WHFBIAKZSA-N,C[C@H]1C=CN[C@@H]1C(=O)O,0.0,0.0876494273543
3645,#4036,S,(r)-1-para-nitro-phenyl-2-azido-ethanol,DHEGJYKMZJGYGW-QMMMGPOBSA-N,[N-]=[N+]=NC[C@H](O)c1ccc([N+](=O)[O-])cc1,0.0,0.0875540673733
3291,#3631,S,z-ala prolinal,RSSOZTMMMIWOJB-AAEUAGOBSA-N,C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0875131040812
1536,#1651,S,n*n-bis(3-(d-gluconamido)propyl)deoxycholamide,OJSUWTDDXLCUFR-HGZMBBKESA-N,C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,0.0,0.0875127017498
2359,#2575,S,6-hydroxyuridine-5'-phosphate,UDOBICLZEKUKCV-YHSFNTFWSA-N,O=c1cc(O)n([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0874843597412
463,#499,S,bisoprolol,VHYCDWMUTMEGQY-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0.0,0.0874545872211
4241,#4714,S,ginkgolide-a,FPUXKXIZEIDQKW-VKMVSBOZSA-N,C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,0.0,0.0872340574861
649,#702,S,propofol,OLBCVFGFOZPWHH-UHFFFAOYSA-N,CC(C)c1cccc(C(C)C)c1O,0.0,0.0868925750256
6120,#6671,S,2-amino-4-(2*4-dichlorophenyl)-n-ethylthieno[2*3-d]pyrimidine-6-carboxamide,YPEOXUOUTBMBCX-UHFFFAOYSA-N,CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1,0.0,0.0867382958531
223,#240,S,clobazam,CXOXHMZGEKVPMT-UHFFFAOYSA-N,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0867242887616
4806,#5306,S,3-(10-methyl-anthracen-9-yl)-propionic acid,CKQINRXZVYBCSC-UHFFFAOYSA-N,Cc1c2ccccc2c(CCC(=O)O)c2ccccc12,0.0,0.0867038592696
2457,#2689,S,adenosine-5'-(dithio)phosphate,RPDDEEQJNPPYRG-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(S)S)[C@H](O)[C@H]1O,0.0,0.0866529494524
5965,#6508,S,4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1*3]dithiolan-2-yl]-propyl}-piperidin-4-ol,KVDKNVPAAQKHKD-UHFFFAOYSA-N,OC1(c2ccc(Cl)cc2)CCN(CCCC2(c3ccc(F)cc3)SCCS2)CC1,0.0,0.0865597650409
769,#823,S,zalcitabine,WREGKURFCTUGRC-POYBYMJQSA-N,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.0,0.0864126905799
196,#211,S,piperacillin,IVBHGBMCVLDMKU-GXNBUGAJSA-N,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O,0.0,0.0863540023565
4063,#4495,S,beraprost,CTPOHARTNNSRSR-ILEXJYAWSA-N,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,0.0,0.0863488316536
1170,#1259,S,heroin,GVGLGOZIDCSQPN-PVHGPHFFSA-N,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0862450003624
4243,#4716,S,ginkgolide-c,AMOGMTLMADGEOQ-DTDWCABLSA-N,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,0.0,0.0862298384309
1780,#1929,S,2-oxalosuccinic acid,UFSCUAXLTRFIDC-UWTATZPHSA-N,O=C(O)C[C@@H](C(=O)O)C(=O)C(=O)O,0.0,0.0862230807543
3603,#3986,S,p-nitrophenol,BTJIUGUIPKRLHP-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(O)cc1,0.0,0.0861414372921
1916,#2080,S,adenosine-5'-rp-alpha-thio-triphosphate,ROYJKVPBJVNHCQ-RYCIEYKCSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(S)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0861413553357
2398,#2621,S,heptanoic acid,MNWFXJYAOYHMED-UHFFFAOYSA-N,CCCCCCC(=O)O,0.0,0.0860676243901
3685,#4080,S,caprylic acid,WWZKQHOCKIZLMA-UHFFFAOYSA-N,CCCCCCCC(=O)O,0.0,0.0860676243901
2875,#3167,S,glycoluril,VPVSTMAPERLKKM-XIXRPRMCSA-N,O=C1NC2NC(=O)NC2N1,0.0,0.0860455185175
3698,#4094,S,l-tryptophanamide,JLSKPBDKNIXMBS-VIFPVBQESA-N,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,0.0,0.0859636217356
4045,#4474,S,erdosteine,QGFORSXNKQLDNO-UHFFFAOYSA-N,O=C(O)CSCC(=O)NC1CCSC1=O,0.0,0.0859101712704
2438,#2667,S,cysteine-s-acetamide,VFKYKPOTSJWPIU-VKHMYHEASA-N,NC(=O)CSC[C@H](N)C(=O)O,0.0,0.085810765624
446,#480,S,ethosuximide,HAPOVYFOVVWLRS-UHFFFAOYSA-N,CCC1(C)CC(=O)NC1=O,0.0,0.0857513397932
4061,#4492,S,sq109,JFIBVDBTCDTBRH-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,0.0,0.0856951773167
805,#863,S,nandrolone phenpropionate,UBWXUGDQUBIEIZ-QNTYDACNSA-N,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,0.0,0.0856085047126
530,#575,S,mycophenolate mofetil,RTGDFNSFWBGLEC-UHFFFAOYSA-N,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.0,0.0855472832918
1659,#1789,S,d-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-n*o-cycloserylamide,NNRZSZJOQKAGTO-SECBINFHSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@@H]2CONC2=O)c1O,0.0,0.0854413881898
3003,#3307,S,3-hydroxy-propanoic acid,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,O=C(O)CCO,0.0,0.0854327380657
1162,#1251,S,gamma hydroxybutyric acid,SJZRECIVHVDYJC-UHFFFAOYSA-N,O=C(O)CCCO,0.0,0.0854327380657
2534,#2775,S,beta-alanine,UCMIRNVEIXFBKS-UHFFFAOYSA-N,NCCC(=O)O,0.0,0.0854327380657
3398,#3749,S,n-[(aminooxy)carbonyl]aniline,YQHOHPOCZUAUKP-UHFFFAOYSA-N,NOC(=O)Nc1ccccc1,0.0,0.0853879526258
4246,#4721,S,ginsenoside rg1,YURJSTAIMNSZAE-HHNZYBFYSA-N,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,0.0,0.085362277925
6465,#7078,S,sulbactam,FKENQMMABCRJMK-RITPCOANSA-N,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.0,0.0853241086006
1790,#1941,S,1*3-butanediol,PUPZLCDOIYMWBV-BYPYZUCNSA-N,C[C@H](O)CCO,0.0,0.0853205472231
1982,#2149,S,quinaldic acid,LOAUVZALPPNFOQ-UHFFFAOYSA-N,O=C(O)c1ccc2ccccc2n1,0.0,0.0851948559284
3029,#3334,S,n-ethyl-5'-carboxamido adenosine,JADDQZYHOWSFJD-BMYQGPEFSA-N,CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0851672887802
3707,#4104,S,inhibitor bea409,AJZAPEZJWWQJHC-WVACUTTGSA-N,CNC(=O)[C@H](NC(=O)[C@@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@@H](C(=O)NC)C(C)C)C(C)C,0.0,0.0851451307535
1346,#1443,S,adenosine-5'-diphosphate monothiophosphate,NLTUCYMLOPLUHL-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@H](O)[C@H]1O,0.0,0.085093088448
1515,#1630,S,5'-guanosine-diphosphate-monothiophosphate,XOFLBQFBSOEHOG-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.085093088448
3822,#4228,S,dimethyl thiophosphate,WWJJVKAEQGGYHJ-UHFFFAOYSA-N,COP(O)(=S)OC,0.0,0.0850392952561
1039,#1111,S,sevoflurane,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,FCOC(C(F)(F)F)C(F)(F)F,0.0,0.084992274642
3286,#3623,S,n'-l-seryl-3'-amino-(3'-deoxy)-adenosine,ITDKSTILAWHDJI-IZIMKHQASA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](NC(=O)[C@H](N)CO)[C@H]1O,0.0,0.0849666371942
3181,#3500,S,n-propargyl-1(s)-aminoindan,RUOKEQAAGRXIBM-LBPRGKRZSA-N,C#CCN[C@H]1CCc2ccccc21,0.0,0.0849020779133
1116,#1196,S,rasagiline,RUOKEQAAGRXIBM-GFCCVEGCSA-N,C#CCN[C@@H]1CCc2ccccc21,0.0,0.0849020779133
4526,#5023,S,4-[(1s*2s*5s)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,XXIFNRNIQJKFLP-XHSDSOJGSA-N,CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2,0.0,0.0848746523261
3131,#3439,S,3-carboxy-n*n*n-trimethyl-2-(octanoyloxy)propan-1-aminium,CXTATJFJDMJMIY-ZDUSSCGKSA-O,CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C,0.0,0.0847790539265
2207,#2404,S,nicotinamide,DFPAKSUCGFBDDF-UHFFFAOYSA-N,NC(=O)c1cccnc1,0.0,0.0847583413124
5468,#5993,S,n-[12-(1h-imidazol-1-yl)dodecanoyl]-l-leucine,PSJOKLGFODYIHJ-IBGZPJMESA-N,CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(=O)O,0.0,0.0846633762121
1560,#1680,S,benzhydroxamic acid,VDEUYMSGMPQMIK-UHFFFAOYSA-N,O=C(NO)c1ccccc1,0.0,0.0846316888928
4942,#5449,S,6-chloro-1-(2-{[(5-chloro-1-benzothien-3-yl)methyl]amino}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1*4-dihydropyrazin-2-ol,YHTGPUXGIBWHPN-WEYGHZABSA-N,O[C@H]1C(NCC[C@@H]2CCCCN2)=NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12,0.0,0.0845384672284
3119,#3427,S,(2s*5r*6r)-6-{[(6r)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-3*3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate,LDJWRKFRKCXUDO-PBFTVQBMSA-N,CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)N2[C@@H]1C(=O)O,0.0,0.0845352187753
2420,#2647,S,fluoro-willardiine,DBWPFHJYSTVBCZ-BYPYZUCNSA-N,N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O,0.0,0.0845088735223
1321,#1417,S,deoxy-2-fluoro-b-d-cellotrioside,BZNXZJAUEMJQJB-KLPSKQSZSA-N,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](F)[C@H](O)O[C@@H]3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.084501773119
3403,#3756,S,1*4-deoxy-4-((5-hydroxymethyl-2*3*4-trihydroxycyclohex-5-enyl)amino)fructose,LTAGIBUDYBSPEG-HCDBHUNCSA-N,C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.084475249052
6527,#7168,S,methallenestril,KHLJKRBMZVNZOC-MRXNPFEDSA-N,CC[C@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O,0.0,0.084341019392
3522,#3890,S,5-hydroxy-n-propargyl-1(r)-aminoindan,NRSDGDXUWMMUEV-GFCCVEGCSA-N,C#CCN[C@@H]1CCc2ccc(O)cc21,0.0,0.0843342095613
1276,#1368,S,oxprenolol,CEMAWMOMDPGJMB-UHFFFAOYSA-N,C=CCOc1ccccc1OCC(O)CNC(C)C,0.0,0.0843148231506
3840,#4246,S,hydroxyfasudil,ZAVGJDAFCZAWSZ-UHFFFAOYSA-N,O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,0.0,0.0843020677567
626,#678,S,primidone,DQMZLTXERSFNPB-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NCNC1=O,0.0,0.0842828378081
1172,#1261,S,3*4-methylenedioxymethamphetamine,SHXWCVYOXRDMCX-UHFFFAOYSA-N,CNC(C)Cc1ccc2c(c1)OCO2,0.0,0.0842012092471
1971,#2137,S,2-ribofuranosyl-3-iodo-2*3-dihydro-1h-pyrazolo[3*4-d]pyrimidin-4-ylamine,IPMOTTQXPAXTMS-MOQPINPBSA-N,Nc1ncnc2c1[C@H](I)NN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0841614156961
1066,#1139,S,paliperidone,PMXMIIMHBWHSKN-UHFFFAOYSA-N,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,0.0,0.0840343907475
5,#14,S,l-phenylalanine,COLNVLDHVKWLRT-QMMMGPOBSA-N,N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0839731693268
2090,#2269,S,d-phenylalanine,COLNVLDHVKWLRT-MRVPVSSYSA-N,N[C@H](Cc1ccccc1)C(=O)O,0.0,0.0839731693268
32,#41,S,creatine,CVSVTCORWBXHQV-UHFFFAOYSA-N,CN(CC(=O)O)C(=N)N,0.0,0.0839731693268
2865,#3156,S,2-amino-pentanoic acid,SNDPXSYFESPGGJ-BYPYZUCNSA-N,CCC[C@H](N)C(=O)O,0.0,0.0839731693268
2194,#2390,S,3-methylphenylalanine,JZRBSTONIYRNRI-VIFPVBQESA-N,Cc1cccc(C[C@H](N)C(=O)O)c1,0.0,0.0839731693268
5134,#5650,S,1-methyl-3-trifluoromethyl-1h-thieno[2*3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide,HDKGQVZBBSICLG-UHFFFAOYSA-N,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCS)sc21,0.0,0.0838805139065
1389,#1491,S,udp-alpha-d-xylopyranose,DQQDLYVHOTZLOR-NNFAFSNNSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0838507935405
2576,#2824,S,thymidine-5'-diphospho-beta-d-xylose,AJUADKZRQSBUAK-BYMGEYMMSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O,0.0,0.0838507935405
3860,#4267,S,gentamicin c1a,VEGXETMJINRLTH-BOZYPMBZSA-N,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,0.0,0.0838197246194
2436,#2665,S,8-iodo-guanine,SXGFECRAKVVEJT-UHFFFAOYSA-N,Nc1nc(O)c2nc(I)[nH]c2n1,0.0,0.083704046905
1696,#1829,S,dimethylglycine,FFDGPVCHZBVARC-UHFFFAOYSA-N,CN(C)CC(=O)O,0.0,0.0836640223861
5789,#6322,S,3(s)-amino-4-phenyl-butan-2(s)-ol,SMZUMFSKQVVOOV-WPRPVWTQSA-N,C[C@H](O)[C@@H](N)Cc1ccccc1,0.0,0.0836504101753
3469,#3832,S,2-hydroxy-3-amino-4-phenyl butane,SMZUMFSKQVVOOV-WCBMZHEXSA-N,C[C@H](O)[C@H](N)Cc1ccccc1,0.0,0.0836504101753
5786,#6319,S,3(s)-amino-4-phenyl-butan-2(r)-ol,SMZUMFSKQVVOOV-SCZZXKLOSA-N,C[C@@H](O)[C@@H](N)Cc1ccccc1,0.0,0.0836504101753
2048,#2221,S,4-hydroxy-3-[(1s)-3-oxo-1-phenylbutyl]-2h-chromen-2-one,PJVWKTKQMONHTI-HNNXBMFYSA-N,CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0,0.0836482942104
524,#569,S,warfarin,PJVWKTKQMONHTI-UHFFFAOYSA-N,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0,0.0836482942104
6436,#7036,S,coenzyme q10,ACTIUHUUMQJHFO-UHFFFAOYSA-N,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0.0,0.0836339071393
4453,#4947,S,n-benzyl-4-[4-(3-chlorophenyl)-1h-pyrazol-3-yl]-1h-pyrrole-2-carboxamide,PDJZASCRQRBYQS-UHFFFAOYSA-N,O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1,0.0,0.0835751444101
6002,#6546,S,3-[1-(4-bromo-phenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one,KGDWLSFLMSFPSU-INIZCTEOSA-N,CC(C)[C@@H](c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O,0.0,0.0835702866316
3748,#4148,S,4*6-o-(1-carboxyethylidene)-beta-d-mannose-(1->4)-beta-d-glucuronic acid,GZJXZKGVHLWBOW-RJABHKQUSA-N,C[C@]1(C(=O)O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O1,0.0,0.0835451707244
2475,#2707,S,dextrofloxacine,GSDSWSVVBLHKDQ-SNVBAGLBSA-N,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0834781602025
972,#1041,S,ofloxacin,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0834781602025
947,#1013,S,levofloxacin,GSDSWSVVBLHKDQ-JTQLQIEISA-N,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0834781602025
757,#811,S,methacycline,MHIGBKBJSQVXNH-IWVLMIASSA-N,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,0.0,0.0831728875637
595,#644,S,tetracycline,OFVLGDICTFRJMM-WESIUVDSSA-N,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.0831728875637
4242,#4715,S,ginkgolide-b,SQOJOAFXDQDRGF-MMQTXUMRSA-N,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,0.0,0.0831368863583
4244,#4717,S,ginkgolide-j,LMEHVEUFNRJAAV-UKWFQYJJSA-N,C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O,0.0,0.0831368863583
742,#796,S,amantadine,DKNWSYNQZKUICI-UHFFFAOYSA-N,NC12CC3CC(CC(C3)C1)C2,0.0,0.0831090658903
6525,#7164,S,rucaparib,HMABYWSNWIZPAG-UHFFFAOYSA-N,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,0.0,0.0830803290009
6214,#6776,S,iodamide,VVDGWALACJEJKG-UHFFFAOYSA-N,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,0.0830244719982
106,#118,S,guanadrel,HPBNRIOWIXYZFK-UHFFFAOYSA-N,N=C(N)NCC1COC2(CCCCC2)O1,0.0,0.0830173194408
3701,#4098,S,(8ar)-hexahydropyrrolo[1*2-a]pyrazine-1*4-dione,OWOHLURDBZHNGG-YFKPBYRVSA-N,O=C1NCC(=O)N2CCC[C@@H]12,0.0,0.082978412509
283,#304,S,ampicillin,AVKUERGKIZMTKX-NJBDSQKTSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.082899607718
2400,#2623,S,3-(1-aminoethyl)nonanedioic acid,NHQUUILSXUJSSP-RKDXNWHRSA-N,C[C@@H](N)[C@H](CCCCCC(=O)O)CC(=O)O,0.0,0.0828929543495
304,#326,S,allopurinol,OFCNXPDARWKPPY-UHFFFAOYSA-N,O=c1ncnc2[nH][nH]cc1-2,0.0,0.0828610062599
2800,#3081,S,n-hexadecanoylglycine,KVTFEOAKFFQCCX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)NCC(=O)O,0.0,0.0827089175582
848,#910,S,probenecid,DBABZHXKTCFAPX-UHFFFAOYSA-N,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0,0.0825919434428
5662,#6191,S,n-(para-glutaramidophenyl-ethyl)-piperidinium-n-oxide,RKJXWOJUCCBWSC-UHFFFAOYSA-N,O=C(O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1,0.0,0.0825175642967
1735,#1872,S,[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester,QCUBCTPTNWPFBC-BJKOFHAPSA-N,O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1,0.0,0.0825017765164
839,#901,S,phylloquinone,MBWXNTAXLNYFJB-DNQXCXABSA-N,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,0.0,0.0823173001409
1626,#1754,S,2-aminoprop-2-enamide,IUMRWGYGZHKZKF-UHFFFAOYSA-N,C=C(N)C(N)=O,0.0,0.0823157131672
3839,#4245,S,(3beta*7beta)-cholest-5-ene-3*7-diol,OYXZMSRRJOYLLO-KGZHIOMZSA-N,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O,0.0,0.0822984427214
3675,#4069,S,methyl(6s)-1-thio-l-manno-hexodialdo-6*2-pyranoside,RAZJTJNGLFDKPL-ZYNSJIGGSA-N,CO[C@H]1O[C@@H](C=S)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0822270065546
2488,#2723,S,1-aminocyclopropylphosphonate,WKCJTSHOKDLADL-UHFFFAOYSA-N,NC1(P(=O)(O)O)CC1,0.0,0.0821322947741
5406,#5931,S,1-[2-(s)-amino-3-biphenyl-4-yl-propionyl]-pyrrolidine-2-(s)-carbonitrile,MUUVLSCVDXKQQV-OALUTQOASA-N,NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1,0.0,0.0821097195148
995,#1065,S,desflurane,DPYMFVXJLLWWEU-UHFFFAOYSA-N,FC(F)OC(F)C(F)(F)F,0.0,0.0820990651846
1203,#1292,S,dipipanone,SVDHSZFEQYXRDC-UHFFFAOYSA-N,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,0.0,0.0820837020874
4556,#5053,S,1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-methyl-1h-indole,UXXYPWCUINVUHL-BFHYXJOUSA-N,Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,0.0,0.0820333063602
654,#707,S,ethynodiol diacetate,ONKUMRGIYFNPJW-KIEAKMPYSA-N,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,0.0,0.0820148736238
1917,#2081,S,4-imidazolmethylene-5-imidazolone chromophore,LWCBBOVTPGIKRM-PSASIEDQSA-N,N[C@H](CO)[C@@H]1N=C(Cc2cnc[nH]2)C(=O)N1CCO,0.0,0.0820032954216
581,#629,S,zileuton,MWLSOWXNZPKENC-UHFFFAOYSA-N,CC(c1cc2ccccc2s1)N(O)C(N)=O,0.0,0.0819912552834
3460,#3822,S,4-amino hexanoic acid,ROFNJLCLYMMXCT-YFKPBYRVSA-N,CC[C@H](N)CCC(=O)O,0.0,0.0819911956787
3009,#3314,S,lanosterol,CAHGCLMLTWQZNJ-RGEKOYMOSA-N,CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3,0.0,0.0817819982767
1482,#1594,S,2*3*5*6-tetrafluoro-4-methoxy-benzamide,JTXPTSGPUNTKSM-UHFFFAOYSA-N,COc1c(F)c(F)c(C(N)=O)c(F)c1F,0.0,0.0816583931446
2350,#2566,S,n-[1-(4-bromophenyl)ethyl]-5-fluoro salicylamide,KFTNEILVDDUXGR-VIFPVBQESA-N,C[C@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1,0.0,0.0815673917532
2922,#3216,S,2*6-diaminopimelic acid,GMKMEZVLHJARHF-WHFBIAKZSA-N,N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O,0.0,0.0815292522311
1864,#2023,S,1-hydroxy-3-methylbutane,PHTQWCKDNZKARW-UHFFFAOYSA-N,CC(C)CCO,0.0,0.081495732069
1740,#1878,S,xanthine,LRFVTYWOQMYALW-UHFFFAOYSA-N,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0.0,0.0813923180103
1960,#2126,S,1-deoxy-1-thio-heptaethylene glycol,ACMBXVJDKVNCGH-UHFFFAOYSA-N,OCCOCCOCCOCCOCCOCCOCCS,0.0,0.0812600925565
5088,#5603,S,[(1s)-1-(5-chloro-1-benzothien-3-yl)-2-(2-naphthylamino)-2-oxoethyl]phosphonic acid,HUJXISJLAPAFBO-IBGZPJMESA-N,O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O,0.0,0.0812242999673
2064,#2238,S,spiro(2*4*6-trinitrobenzene[1*2a]-2o'*3o'-methylene-adenine-triphosphate,LQZBDVDATBCNNN-UHFFFAOYSA-N,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2OC3(OC21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-],0.0,0.0811810642481
2862,#3153,S,eniluracil,JOZGNYDSEBIJDH-UHFFFAOYSA-N,C#Cc1c[nH]c(=O)[nH]c1=O,0.0,0.0811754092574
4752,#5252,S,(3e)-3-[(phenylamino)methylidene]dihydrofuran-2(3h)-one,BKXNPYSVWOVZGX-UHFFFAOYSA-N,O=C1OCC/C1=C\Nc1ccccc1,0.0,0.0811413824558
2523,#2763,S,3*5-dihydro-5-methylidene-4h-imidazol-4-on,MOTCYKZNVUEYFO-ZDLURKLDSA-N,C[C@@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(=O)O,0.0,0.0810485482216
157,#170,S,argatroban,KXNPVXPOPUZYGB-XYVMCAHJSA-N,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,0.0,0.0809614360332
5879,#6413,S,2-(3-benzoylphenoxy)ethyl(hydroxy)formamide,ZHFKBNAHHTUQBH-UHFFFAOYSA-N,O=CN(O)CCOc1cccc(C(=O)c2ccccc2)c1,0.0,0.0808683112264
4416,#4910,S,7a-[(4-cyanophenyl)methyl]-6-(3*5-dichlorophenyl)-5-oxo-2*3*5*7a-tetrahydro-1h-pyrrolo[1*2-a]pyrrole-7-carbonitrile,TZCXQSNBTXDAJG-QFIPXVFZSA-N,N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@]12Cc1ccc(C#N)cc1,0.0,0.0808640122414
2477,#2709,S,oxidized acetyl dithranol,IKFRFGXQHSBCQM-UHFFFAOYSA-N,O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O,0.0,0.0808446109295
2981,#3283,S,4-iodo-l-phenylalanine,PZNQZSRPDOEBMS-QMMMGPOBSA-N,N[C@@H](Cc1ccc(I)cc1)C(=O)O,0.0,0.0807383656502
3845,#4252,S,4-iodo-d-phenylalanine,PZNQZSRPDOEBMS-MRVPVSSYSA-N,N[C@H](Cc1ccc(I)cc1)C(=O)O,0.0,0.0807383656502
2909,#3203,S,phencyclidine,JTJMJGYZQZDUJJ-UHFFFAOYSA-N,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,0.0,0.0806810930371
4528,#5025,S,(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide,ZWXWAYUCJVQHOR-KRWDZBQOSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCC2)cc1,0.0,0.0806769877672
1463,#1574,S,10-{4-dimethylamino-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxo-tetrahydro-pyran-2-yloxy)-tetrahydro-pyrane-2-yloxy]-6-methyl-tetrahydro-pyran-2-yloxy}-8-ethyl-1*8*11-trihydroxy-7*8*9*10-tetrahydro-naphthacene-5*12-dione,OXPCRXLITLBLEY-GJBXPKINSA-N,CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,0.0,0.080649279058
2032,#2204,S,(diaminomethyl-methyl-amino)-acetic acid,YNHURFGTTODJOO-UHFFFAOYSA-N,CN(CC(=O)O)C(N)N,0.0,0.0806473195553
4267,#4753,S,niclosamide,RJMUSRYZPJIFPJ-UHFFFAOYSA-N,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,0.0,0.0806401446462
1195,#1284,S,fenethylline,NMCHYWGKBADVMK-UHFFFAOYSA-N,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,0.0805456861854
6220,#6782,S,ibuproxam,BYPIURIATSUHDW-UHFFFAOYSA-N,CC(C)Cc1ccc(C(C)C(=O)NO)cc1,0.0,0.080535158515
1703,#1837,S,cholesteryl linoleate,NAACPBBQTFFYQB-HKNDNLKHSA-N,CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1,0.0,0.0805013552308
18,#27,S,l-methionine,FFEARJCKVFRZRR-BYPYZUCNSA-N,CSCC[C@H](N)C(=O)O,0.0,0.0805008485913
2362,#2578,S,d-methionine,FFEARJCKVFRZRR-SCSAIBSYSA-N,CSCC[C@@H](N)C(=O)O,0.0,0.0805008485913
873,#936,S,norfloxacin,OGJPXUAPXNRGGI-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0,0.0804606676102
5334,#5858,S,({[(3e)-2'-oxo-2'*7'-dihydro-2*3'-biindol-3(7h)-ylidene]amino}oxy)acetic acid,BFQRPTKOSYMPOL-UHFFFAOYSA-N,O=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1/C(=O)N=C2CC=CC=C21,0.0,0.0804352387786
4589,#5086,S,(7s)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1*5*6*7-tetrahydro-4h-pyrrolo[3*2-c]pyridin-4-one,LCBAQTCTQXHTJG-ZETCQYMHSA-N,Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1,0.0,0.0804335102439
3121,#3429,S,ethyl dihydrogen phosphate,ZJXZSIYSNXKHEA-UHFFFAOYSA-N,CCOP(=O)(O)O,0.0,0.0804320424795
1455,#1566,S,(2r)-2-(aminomethyl)-2*4-dihydroxy-5-oxo-3-(2-oxoethyl)-2*5-dihydro-1h-imidazol-3-ium,JWEXLSGTVYNLHH-LURJTMIESA-O,NC[C@]1(O)NC(=O)C(=[OH+])N1CC(=O)O,0.0,0.0801639556885
1251,#1342,S,dihydrocodeine,RBOXVHNMENFORY-DNJOTXNNSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0801275223494
2624,#2878,S,11-deoxy-beta-rhodomycin,OQDCVONZQOVIMP-LFGWXRNCSA-N,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1O,0.0,0.0801040679216
2176,#2366,S,filaminast,STTRYQAGHGJXJJ-UHFFFAOYSA-N,COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1,0.0,0.0801035240293
4057,#4488,S,lobeline,MXYUKLILVYORSK-HBMCJLEFSA-N,CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1,0.0,0.0800213888288
683,#736,S,temozolomide,BPEGJWRSRHCHSN-UHFFFAOYSA-N,Cn1nnc2c(C(N)=O)ncn2c1=O,0.0,0.0799973160028
4024,#4449,S,lofexidine,KSMAGQUYOIHWFS-UHFFFAOYSA-N,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,0.0,0.0799597352743
2013,#2183,S,4-[3-oxo-3-(5*5*8*8-tetramethyl-5*6*7*8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid,ZXQHMEUGMCXKLO-UHFFFAOYSA-N,CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)ccc21,0.0,0.0799143537879
5593,#6120,S,2-t-butylamino-4-ethylamino-6-methylthio-s-triazine,IROINLKCQGIITA-UHFFFAOYSA-N,CCNc1nc(NC(C)(C)C)nc(SC)n1,0.0,0.0797887668014
265,#285,S,carisoprodol,OFZCIYFFPZCNJE-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0.0,0.0797713249922
3294,#3635,S,n*n-bis(4-chlorobenzyl)-1h-1*2*3*4-tetraazol-5-amine,UOUXILZUBDIWQU-UHFFFAOYSA-N,Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1,0.0,0.0797524675727
2959,#3259,S,glycinamid,BEBCJVAWIBVWNZ-UHFFFAOYSA-N,NCC(N)=O,0.0,0.0797320008278
6231,#6793,S,flurothyl,KGPPDNUWZNWPSI-UHFFFAOYSA-N,FC(F)(F)COCC(F)(F)F,0.0,0.0797200575471
1020,#1090,S,metipranolol,BQIPXWYNLPYNHW-UHFFFAOYSA-N,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,0.0,0.0796920061111
3801,#4204,S,carboxin,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,CC1=C(C(=O)Nc2ccccc2)SCCO1,0.0,0.0796732231975
14,#23,S,l-glutamine,ZDXPYRJPNDTMRX-VKHMYHEASA-N,NC(=O)CC[C@H](N)C(=O)O,0.0,0.0796306803823
4117,#4572,S,elesclomol,BKJIXTWSNXCKJH-UHFFFAOYSA-N,CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,0.0,0.0796291604638
768,#822,S,cycrimine,SWRUZBWLEWHWRI-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,0.0,0.0796291083097
257,#277,S,procyclidine,WYDUSKDSKCASEF-UHFFFAOYSA-N,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0.0,0.0796291083097
247,#267,S,trihexyphenidyl,HWHLPVGTWGOCJO-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0.0,0.0796291083097
6295,#6859,S,ceftolozane,JHFNIHVVXRKLEF-KZULUSFZSA-O,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1,0.0,0.0795313343406
607,#657,S,malathion,JXSJBGJIGXNWCI-UHFFFAOYSA-N,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.0,0.0795003175735
923,#988,S,cefuroxime,JFPVXVDWJQMJEE-QMTHXVAHSA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,0.0,0.0794992595911
3634,#4023,S,2*2-dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide,VMASMYSTIDDLTO-IHOOPEAUSA-N,C[C@H](NC(=O)[C@]1([S@](C)=O)[C@H](C)C1(Cl)Cl)c1ccc(Br)cc1,0.0,0.0794956162572
5665,#6195,S,2-(4-hydroxy-3-nitrophenyl)acetic acid,QBHBHOSRLDPIHG-UHFFFAOYSA-N,O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1,0.0,0.0793835222721
5640,#6167,S,(1r* 2s)-cis 1*2 dihydroxy-1*2-dihydronaphthalene,QPUHWUSUBHNZCG-VHSXEESVSA-N,O[C@H]1C=Cc2ccccc2[C@H]1O,0.0,0.079339556396
2577,#2825,S,4-hydroxy-1*2*5-thiadiazole-3-carboxylic acid,FVZITYNLUYJDOE-UHFFFAOYSA-N,O=C(O)c1nsnc1O,0.0,0.0792167037725
5755,#6286,S,(6s)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5*6-dihydro-2h-pyran-2-one,AKNIHFDXRAOPAI-NRFANRHFSA-N,CC(C)Oc1ccc(CC[C@@]2(C3CCCC3)CC(O)=CC(=O)O2)cc1F,0.0,0.0791954025626
3759,#4159,S,9-hydroxy-4-phenyl-6h-pyrrolo[3*4-c]carbazole-1*3-dione,IAUZTOZLTFSMIE-UHFFFAOYSA-N,O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,0.0,0.0791825577617
5926,#6467,S,4-bromo-2-{[(3r*5s)-3*5-dimethylpiperidin-1-yl]carbonyl}aniline,IUPOWBZLJSPZFT-AOOOYVTPSA-N,C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2N)C1,0.0,0.0791596844792
3511,#3877,S,4-[(isopropylamino)methyl]phenylalanine,RXWNCPQKMXQDHN-LBPRGKRZSA-N,CC(C)NCc1ccc(C[C@H](N)C(=O)O)cc1,0.0,0.0791478380561
1655,#1785,S,swainsonine,FXUAIOOAOAVCGD-WCTZXXKLSA-N,O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12,0.0,0.0791342109442
4237,#4710,S,aceclofenac,MNIPYSSQXLZQLJ-UHFFFAOYSA-N,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0,0.0789224877954
2502,#2738,S,cytidine-5'-diphospho-beta-d-xylose,NWSKPSPTJOAICE-FNZWCNKGSA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0789154171944
4514,#5010,S,5*5-dimethyl-2-morpholin-4-yl-5*6-dihydro-1*3-benzothiazol-7(4h)-one,DZXMARZBAUMWLK-UHFFFAOYSA-N,CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1,0.0,0.078912422061
6338,#6917,S,iothalamic acid,UXIGWFXRQKWHHA-UHFFFAOYSA-N,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,0.0788778364658
1980,#2147,S,carboxyatractyloside,CYBVQIBJEFQVPD-GWDNDVLHSA-N,C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@H](O[C@H]5O[C@@H](COO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@H]2CC[C@@H]1C3,0.0,0.078859269619
2878,#3170,S,benzoyl-arginine-alanine-methyl ketone,SLLMMFWUJVANSC-WFASDCNBSA-N,CC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1,0.0,0.078744918108
5659,#6188,S,naphthyloxyacetic acid,GHRYSOFWKRRLMI-UHFFFAOYSA-N,O=C(O)COc1cccc2ccccc12,0.0,0.0787155777216
5984,#6527,S,2-(2-{2-[(biphenyl-4-ylmethyl)-amino]-3-mercapto-pentanoylamino}-acetylamino)-3-methyl-butyric acid methyl ester,QFAWBPLETHINFK-UNMCSNQZSA-N,COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(-c2ccccc2)cc1)C(C)C,0.0,0.0786963552237
2490,#2726,S,malonaldehyde,WSMYVTOQOOLQHP-UHFFFAOYSA-N,O=CCC=O,0.0,0.0786916986108
1418,#1525,S,naphthalen-1-yl-acetic acid,PRPINYUDVPFIRX-UHFFFAOYSA-N,O=C(O)Cc1cccc2ccccc12,0.0,0.0785942152143
152,#165,S,topiramate,KJADKKWYZYXHBB-XBWDGYHZSA-N,CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0,0.0785789713264
2663,#2922,S,pentanedial,SXRSQZLOMIGNAQ-UHFFFAOYSA-N,O=CCCCC=O,0.0,0.0784814581275
5660,#6189,S,(1r*2r)-n-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide,QTGNVZPFJQOWFL-XJKSGUPXSA-N,COc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN)cc1,0.0,0.0784699767828
562,#608,S,methoxamine,WJAJPNHVVFWKKL-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)C(C)N)c1,0.0,0.0783962011337
4662,#5161,S,n-[4-(2-chlorophenyl)-1*3-dioxo-1*2*3*6-tetrahydropyrrolo[3*4-c]carbazol-9-yl]formamide,JWZVNUNTFNELHL-UHFFFAOYSA-N,O=CNc1ccc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2c1)C(=O)NC4=O,0.0,0.0783294886351
6404,#7001,S,melperone,DKMFBWQBDIGMHM-UHFFFAOYSA-N,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,0.0,0.0782975852489
1333,#1430,S,n-acetylmethionine,XUYPXLNMDZIRQH-LURJTMIESA-N,CSCC[C@H](NC(C)=O)C(=O)O,0.0,0.0782948508859
6052,#6600,S,[(2s)-4-methyl-3-oxo-2*3*4*5-tetrahydro-1h-1*4-benzodiazepin-2-yl]acetic acid,CLWDLBDPVUWYEW-JTQLQIEISA-N,CN1Cc2ccccc2N[C@@H](CC(=O)O)C1=O,0.0,0.0782641768456
2347,#2563,S,ttnpb,FOIVPCKZDPCJJY-UHFFFAOYSA-N,C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,0.0,0.0782165676355
1973,#2139,S,(r*r)-2*3-butanediol,OWBTYPJTUOEWEK-ZXZARUISSA-N,C[C@H](O)[C@@H](C)O,0.0,0.0781674012542
3693,#4088,S,beta-hydroxyasparagine,VQTLPSCRBFYDNX-LWMBPPNESA-N,NC(=O)[C@@H](O)[C@H](N)C(=O)O,0.0,0.0780885517597
3033,#3338,S,2'-deoxy-thymidine-beta-l-rhamnose,ZOSQFDVXNQFKBY-UTCAIGHUSA-N,Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O,0.0,0.0780865773559
406,#438,S,acetohydroxamic acid,RRUDCFGSUDOHDG-UHFFFAOYSA-N,CC(=O)NO,0.0,0.0780457034707
3657,#4048,S,deoxythymidine,IQFYYKKMVGJFEH-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0780133381486
1065,#1138,S,telbivudine,IQFYYKKMVGJFEH-CSMHCCOUSA-N,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0780133381486
5859,#6393,S,(3s*5r*7r*8s*9s*10r)-7-(hydroxymethyl)-3-(4-methylphenyl)-1*6-dioxa-2-azaspiro[4.5]decane-8*9*10-triol,HRCKGDOSPBFICB-MZHQWRCYSA-N,Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,0.0,0.0778416469693
4741,#5241,S,ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate,YQEYLCGMINXDBN-UHFFFAOYSA-N,CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1,0.0,0.0778238475323
6045,#6593,S,2*3-diphenyl-1h-indole-7-carboxylic acid,OLUDUXWVPIEHDA-UHFFFAOYSA-N,O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12,0.0,0.0778210014105
5572,#6098,S,2-(3-nitrophenyl)acetic acid,WUKHOVCMWXMOOA-UHFFFAOYSA-N,O=C(O)Cc1cccc([N+](=O)[O-])c1,0.0,0.0777976214886
1499,#1612,S,oxidized coenzyme a,HWMGJMKHOJKGLQ-VPHNIEJBSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO,0.0,0.0776811912656
4120,#4575,S,sr 140333,RPDFDSQFBCJTDY-PXODCTBUSA-N,CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1,0.0,0.0776745826006
405,#437,S,propylthiouracil,KNAHARQHSZJURB-UHFFFAOYSA-N,CCCc1cc(=O)[nH]c(=S)[nH]1,0.0,0.0776346251369
6305,#6870,S,tasimelteon,PTOIAAWZLUQTIO-GXFFZTMASA-N,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,0.0,0.0775249898434
3590,#3972,S,lactic acid,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,CC(O)C(=O)O,0.0,0.0774687379599
3440,#3799,S,2-iminiopropanoate,DUAWRLXHCUAWMK-UHFFFAOYSA-N,CC(=N)C(=O)O,0.0,0.0774687379599
44,#53,S,l-alanine,QNAYBMKLOCPYGJ-REOHCLBHSA-N,C[C@H](N)C(=O)O,0.0,0.0774687379599
2499,#2735,S,d-lactic acid,JVTAAEKCZFNVCJ-UWTATZPHSA-N,C[C@@H](O)C(=O)O,0.0,0.0774687379599
2196,#2392,S,2*3-didehydroalanine,UQBOJOOOTLPNST-UHFFFAOYSA-N,C=C(N)C(=O)O,0.0,0.0774687379599
3553,#3925,S,glyoxalate* glyoxylate,HHLFWLYXYJOTON-UHFFFAOYSA-N,O=CC(=O)O,0.0,0.0774687379599
29,#38,S,glycine,DHMQDGOQFOQNFH-UHFFFAOYSA-N,NCC(=O)O,0.0,0.0774687379599
2515,#2754,S,hydroxyacetic acid,AEMRFAOFKBGASW-UHFFFAOYSA-N,O=C(O)CO,0.0,0.0774687379599
2409,#2633,S,alpha-aminoisobutyric acid,FUOOLUPWFVMBKG-UHFFFAOYSA-N,CC(C)(N)C(=O)O,0.0,0.0774687379599
3445,#3804,S,l-2-amino-3-butynoic acid,DSUAJFIEKRKPEE-VKHMYHEASA-N,C#C[C@H](N)C(=O)O,0.0,0.0774687379599
977,#1047,S,moclobemide,YHXISWVBGDMDLQ-UHFFFAOYSA-N,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0.0,0.077414944768
3959,#4377,S,tetrabenazine,MKJIEFSOBYUXJB-UHFFFAOYSA-N,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.0,0.0773610025644
3841,#4247,S,(s)-tetrahydrofuran-3-yl (2s*3s)-4-((s)-4-((1r*3r)-3-(2-amino-2-oxoethyl)-2*3-dihydro-1h-inden-1-yl)-2-benzyl-3-oxo-2*3-dihydro-1h-pyrrol-2-yl)-3-hydroxy-1-phenylbutan-2-ylcarbamate,SYNSHNDQFWMLJW-YZGRCXSVSA-N,NC(=O)C[C@H]1C[C@@H](C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)c2ccccc21,0.0,0.0773605927825
4548,#5045,S,4'-fluoro-1*1'-biphenyl-4-carboxylic acid,LXWNTLBMNCXRQN-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccc(F)cc2)cc1,0.0,0.0772746279836
2303,#2510,S,canaline,FQPGMQABJNQLLF-GSVOUGTGSA-N,NOCC[C@@H](N)C(=O)O,0.0,0.0772673785686
6010,#6554,S,methyl n-[(2s*3r)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]-d-alanyl-d-leucinate,WIWZNHHLFMPGGO-PIKADFDJSA-N,COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C(C)C)cc1,0.0,0.0771786719561
5880,#6414,S,hydroxy[3-(6-methylpyridin-2-yl)propyl]formamide,FJYUGRZKJXCRFF-UHFFFAOYSA-N,Cc1cccc(CCCN(O)C=O)n1,0.0,0.0771640017629
2775,#3048,S,o1-methyl-4-deoxy-4-thio-alpha-d-glucose,PFROTWRHYMLGHR-RRNSMKEASA-N,CO[C@H]1O[C@@H](CO)[C@H](S)[C@@H](O)[C@@H]1O,0.0,0.0770256966352
1335,#1432,S,o1-methyl-4-deoxy-4-thio-beta-d-glucose,PFROTWRHYMLGHR-NYMZXIIRSA-N,CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O,0.0,0.0770256966352
674,#727,S,nalbuphine,NETZHAKZCGBWSS-CEDHKZHLSA-N,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,0.0,0.0768329948187
3479,#3843,S,seocalcitol,LVLLALCJVJNGQQ-UBKIURBQSA-N,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O,0.0,0.0767470151186
2994,#3296,S,2*3-dihydroxy-valerianic acid,PDGXJDXVGMHUIR-XINAWCOVSA-N,CC[C@](C)(O)[C@H](O)C(=O)O,0.0,0.0767181813717
772,#826,S,phenprocoumon,DQDAYGNAKTZFIW-UHFFFAOYSA-N,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0,0.0766122788191
2054,#2227,S,thymol,MGSRCZKZVOBKFT-UHFFFAOYSA-N,Cc1ccc(C(C)C)c(O)c1,0.0,0.0766030475497
2365,#2581,S,methylthioinosine,ZDRFDHHANOYUTE-IOSLPCCCSA-N,CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0765916034579
1854,#2011,S,(r)-mandelic acid,IWYDHOAUDWTVEP-ZETCQYMHSA-N,O=C(O)[C@@H](O)c1ccccc1,0.0,0.0765139982104
1766,#1908,S,n*n-dimethyl-l-alanine,QCYOIFVBYZNUNW-SCSAIBSYSA-N,C[C@H](C(=O)O)N(C)C,0.0,0.0765139982104
2124,#2309,S,2*6-diamino-8-propylsulfanylmethyl-3h-quinazoline-4-one,RSKNEWMEOVQZII-UHFFFAOYSA-N,CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,0.0,0.0765094906092
3537,#3908,S,1*3-dihydroxyacetonephosphate,GNGACRATGGDKBX-UHFFFAOYSA-N,O=C(CO)COP(=O)(O)O,0.0,0.0764018148184
2777,#3050,S,gamma-glutamylcysteine,RITKHVBHSGLULN-WHFBIAKZSA-N,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O,0.0,0.0763484016061
1758,#1899,S,(1s)-1-(9-deazaadenin-9-yl)-1*4*5-trideoxy-1*4-imino-5-methylthio-d-ribitol,YLCQGEBEQIBOOJ-XKBJCNPTSA-N,CSC[C@H]1N[C@@H](c2c[nH]c3c2N=CN[C@H]3N)[C@H](O)[C@@H]1O,0.0,0.0763378888369
2226,#2426,S,2-amino-4-(4-amino-cyclohexa-2*5-dienyl)-butyric acid,LAJWZJCOWPUSOA-YIZRAAEISA-N,N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O,0.0,0.0763161182404
5466,#5991,S,idd594,JCZUIWYXULSXSW-UHFFFAOYSA-N,O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F,0.0,0.0762937515974
4178,#4640,S,dapagliflozin,JVHXJTBJCFBINQ-ADAARDCZSA-N,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,0.0,0.076268106699
2067,#2242,S,5-n-acetyl-4-amino-6-diethylcarboxamide-4*5-dihydro-2h-pyran-2-carboxylic acid,BULFTXGJKXVMER-ZNSHCXBVSA-N,CCN(CC)C(=O)[C@H]1O[C@@H](C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O,0.0,0.0761760398746
2950,#3250,S,adamantane,ORILYTVJVMAKLC-UHFFFAOYSA-N,C1C2CC3CC1CC(C2)C3,0.0,0.0761606544256
5949,#6491,S,triclosan,XEFQLINVKFYRCS-UHFFFAOYSA-N,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0,0.0761163681746
1091,#1168,S,cefoperazone,GCFBRXLSHGKWDP-WTKTZPJXSA-N,CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,0.0,0.0760703161359
5241,#5761,S,s-nonyl-cysteine,NYQGIUKEPYHDNY-NSHDSACASA-N,CCCCCCCCCSC[C@H](N)C(=O)O,0.0,0.0760246515274
1956,#2122,S,5-methoxy-1*2-dimethyl-3-(4-nitrophenoxymethyl)indole-4*7-dione,IBLWSLZYYZHSRG-UHFFFAOYSA-N,COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O,0.0,0.075966887176
5115,#5630,S,(2s*3r)-3-(6-amino-9h-purin-9-yl)nonan-2-ol,IOSAAWHGJUZBOG-WDEREUQCSA-N,CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0,0.07596244663
4193,#4656,S,ceftaroline fosamil,ZCCUWMICIWSJIX-AUUYWEPGSA-O,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1,0.0,0.0759507119656
6449,#7053,S,propacetamol,QTGAJCQTLIRCFL-UHFFFAOYSA-N,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,0.0,0.0759008601308
57,#66,S,l-asparagine,DCXYFEDJOCDNAF-REOHCLBHSA-N,NC(=O)C[C@H](N)C(=O)O,0.0,0.0758855119348
3223,#3548,S,d-asparagine,DCXYFEDJOCDNAF-UWTATZPHSA-N,NC(=O)C[C@@H](N)C(=O)O,0.0,0.0758855119348
4912,#5417,S,{[4-amino-2-(3-chloroanilino)-1*3-thiazol-5-yl](4-fluorophenyl)methanone,WWGPTHOMFHDEEC-UHFFFAOYSA-N,Nc1nc(Nc2cccc(Cl)c2)sc1C(=O)c1ccc(F)cc1,0.0,0.0758755654097
6476,#7094,S,beta-propiolactone,VEZXCJBBBCKRPI-UHFFFAOYSA-N,O=C1CCO1,0.0,0.0758180916309
5701,#6231,S,[2'-carboxylethyl]-10-methyl-anthracene endoperoxide,IOWYALZFEJOVHO-HDICACEKSA-N,CC12OOC(CCC(=O)O)(c3ccccc31)c1ccccc12,0.0,0.0757499411702
1663,#1794,S,n-(3-(aminomethyl)benzyl)acetamidine,RODUKNYOEVZQPR-UHFFFAOYSA-N,CC(=N)NCc1cccc(CN)c1,0.0,0.0756797343493
4890,#5392,S,(3r*4s)-1-[(4-amino-5h-pyrrolo[3*2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol,LTSUEVPGSXUJHT-OLZOCXBDSA-N,CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,0.0,0.0756595060229
6354,#6950,S,β-hydroxythiofentanyl,GLAAETOTOUGGSB-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2cccs2)CC1,0.0,0.0755905732512
3581,#3961,S,4*6-o-(1-carboxyethylidene)-beta-d-glucose,QVVFNJUJKXWFAU-CECBSOHTSA-N,C[C@@]1(C(=O)O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1,0.0,0.0755620896816
3749,#4149,S,[4*6-o-(1-carboxyethylidene)-beta-d-mannose],QVVFNJUJKXWFAU-BDIBXJNUSA-N,C[C@]1(C(=O)O)OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1,0.0,0.0755620896816
1358,#1457,S,methacrylyl-coenzyme a,NPALUEYCDZWBOV-BPJJUHQGSA-N,C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0754872262478
55,#64,S,l-proline,ONIBWKKTOPOVIA-BYPYZUCNSA-N,O=C(O)[C@@H]1CCCN1,0.0,0.0752924382687
432,#466,S,mazindol,ZPXSCAKFGYXMGA-UHFFFAOYSA-N,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,0.0,0.0752724856138
3084,#3391,S,2-[4-(2*4-dichlorophenoxy)phenoxy]propanoic acid,OOLBCHYXZDXLDS-SECBINFHSA-N,C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O,0.0,0.0752581804991
5813,#6346,S,2-nonyl-4-hydroxyquinoline n-oxide,LMBFBUICIQJLPK-UHFFFAOYSA-N,CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-],0.0,0.0751648545265
5975,#6518,S,6-benzyl-1-benzyloxymethyl-5-isopropyl uracil,KSAAUHMSLCPIEX-UHFFFAOYSA-N,CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O,0.0,0.0750744119287
4311,#4804,S,6-carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-yl]-hexanoic acid,ZSRRBAKATXAISL-LMNJBCLMSA-N,N=C(N)CCCC[C@@H](C(=O)O)[C@H]1c2cc(-c3ccc(O)cc3)ccc2C[C@@H]1O,0.0,0.0750647261739
345,#368,S,amikacin,LKCWBDHBTVXHDL-RMDFUYIESA-N,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0.0,0.075020045042
5840,#6374,S,[[1-[n-hydroxy-acetamidyl]-3-methyl-butyl]-carbonyl-leucinyl]-alanine ethyl ester,XKRONJXEXGFBRZ-ZNMIVQPWSA-N,CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,0.0750061273575
621,#672,S,naproxen,CMWTZPSULFXXJA-VIFPVBQESA-N,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,0.0,0.0749199464917
2247,#2449,S,tosyl-d-proline,CGPHGPCHVUSFFA-LLVKDONJSA-N,Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1,0.0,0.0747684910893
1354,#1452,S,virginiamycin m1,DAIKHDNSXMZDCU-XMERXJNXSA-N,C/C1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/1,0.0,0.0747473686934
596,#645,S,meropenem,DMJNNHOOLUXYBV-PQTSNVLCSA-N,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,0.0,0.0747375115752
2391,#2611,S,3-amino-6-hydroxy-tyrosine,OIXIYIGKZVEKPI-LURJTMIESA-N,Nc1cc(C[C@H](N)C(=O)O)c(O)cc1O,0.0,0.0745763108134
5906,#6444,S,1-(3-bromophenyl)-7-chloro-6-methoxy-3*4-dihydroisoquinoline,IKGXHBGCVQTQBH-UHFFFAOYSA-N,COc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2,0.0,0.0743503049016
1425,#1532,S,3-iodo-tyrosine,UQTZMGFTRHFAAM-ZETCQYMHSA-N,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,0.0,0.0742419213057
2377,#2595,S,octanoyl-coenzyme a,KQMZYOXOBSXMII-OSFHJVGRSA-N,CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0741885006428
2096,#2276,S,hexanoyl-coenzyme a,OEXFMSFODMQEPE-CGSNXLPNSA-N,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0741885006428
1847,#2004,S,2*6-dimethyl-7-octen-2-ol,XSNQECSCDATQEL-SECBINFHSA-N,C=C[C@@H](C)CCCC(C)(C)O,0.0,0.0741679221392
3781,#4183,S,glutamine t-butyl ester,VVOPSEUXHSUTJS-LURJTMIESA-N,CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O,0.0,0.0741496384144
3848,#4255,S,2-(1*1-dimethylethyl)9-fluoro-3*6-dihydro-7h-benz[h]-imidaz[4*5-f]isoquinolin-7-one,VNDWQCSOSCCWIP-UHFFFAOYSA-N,CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1,0.0,0.0741138160229
2123,#2308,S,n-alpha-acetyl-3*5-diiodotyrosylglycine,SXRYVFRVDCDPKH-JTQLQIEISA-N,CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)O,0.0,0.0740854367614
2520,#2760,S,4-amido-4-carbamoyl-butyric acid,AEFLONBTGZFSGQ-VKHMYHEASA-N,NC(=O)[C@@H](N)CCC(=O)O,0.0,0.0740790069103
3394,#3744,S,2-amino-3-(3-hydroxy-7*8-dihydro-6h-cyclohepta[d]-4-isoxazolyl)propionic acid,HJEPOXZLPHUVFE-ZETCQYMHSA-N,N[C@@H](CC1=CCCCc2o[nH]c(=O)c21)C(=O)O,0.0,0.0739514231682
1519,#1634,S,1*4-dithio-alpha-d-mannose,MUOMBPNNVXJUGT-UKFBFLRUSA-N,OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S,0.0,0.0738577395678
3576,#3955,S,diureido-acetate,NUCLJNSWZCHRKL-UHFFFAOYSA-N,NC(=O)NC(NC(N)=O)C(=O)O,0.0,0.0738204494119
256,#276,S,valrubicin,ZOCKGBMQLCSHFP-KQRAQHLDSA-N,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0.0,0.073748730123
4441,#4935,S,[(5r)-5-(2*3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1*3-thiazolidin-3-yl]acetic acid,ABQHPGHMYXJJIV-MRVPVSSYSA-N,CCOc1cc(C[C@H]2SC(=S)N(CC(=O)O)C2=O)c(Br)c(Br)c1O,0.0,0.0736984834075
1602,#1727,S,ampcpr,ZPZRETFSCSWNDT-VXLWFBCLSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,0.0,0.073685452342
693,#746,S,ranitidine,VMXUWOKSQNHOCA-UHFFFAOYSA-N,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0.0,0.0736733525991
370,#393,S,levallorphan,OZYUPQUCAUTOBP-QXAKKESOSA-N,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0,0.0736512318254
2527,#2768,S,5-amino 6-nitro uracil,CLOSWQFGCBFNCK-UHFFFAOYSA-N,Nc1c([N+](=O)[O-])[nH]c(=O)[nH]c1=O,0.0,0.0736271739006
3654,#4045,S,cmp-2-keto-3-deoxy-octulosonic acid,YWWJKULNWGRYAS-QBDUXVKASA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[C@@]3(C(=O)O)C[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)O3)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0734369307756
4734,#5234,S,4-methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide,ZXELQWLUDMEUHS-HOCLYGCPSA-N,CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1)C(C)C,0.0,0.0733412578702
286,#307,S,secobarbital,KQPKPCNLIDLUMF-UHFFFAOYSA-N,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,0.0,0.0733139887452
4683,#5182,S,[2'-hydroxy-3'-(1h-pyrrolo[3*2-c]pyridin-2-yl)-biphenyl-3-ylmethyl]-urea,SRPOHNDQBDHONJ-UHFFFAOYSA-N,NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1,0.0,0.0731675997376
2708,#2972,S,(s)-atpa,PIXJURSCCVBKRF-ZCFIWIBFSA-N,CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O,0.0,0.0731423944235
2507,#2746,S,3-amino-4-{3-[2-(2-propoxy-ethoxy)-ethoxy]-propylamino}-cyclobut-3-ene-1*2-dione,ZUVPNXOKAPTNLU-UHFFFAOYSA-N,CCCOCCOCCOCCCNc1c(N)c(=O)c1=O,0.0,0.0730676651001
4656,#5154,S,benzyl n-({(2s*3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate,OMQNYWZURFTFHE-MQBSTWLZSA-N,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@@H](C)CC,0.0,0.0728956311941
121,#133,S,butalbital,UZVHFVZFNXBMQJ-UHFFFAOYSA-N,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,0.0,0.0728560686111
2916,#3210,S,4-thio-beta-d-glucopyranose,KGSURTOFVLAWDC-QZABAPFNSA-N,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S,0.0,0.0728140845895
6529,#7171,S,levomenol,RGZSQWQPBWRIAQ-CABCVRRESA-N,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,0.0,0.0728058442473
2459,#2691,S,di(n-acetyl-d-glucosamine),CDOJPCSDOXYJJF-OSJSAICRSA-N,CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,0.0727479532361
3774,#4175,S,cyclouridine,UUGITDASWNOAGG-CCXZUQQUSA-N,O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,0.0,0.0726444944739
3186,#3506,S,2-methyl-2-propanol,DKGAVHZHDRPRBM-UHFFFAOYSA-N,CC(C)(C)O,0.0,0.0725199431181
3150,#3466,S,n-butyl-11-[(7r*8r*9s*13s*14s*17s)-3*17-dihydroxy-13-methyl-7*8*9*11*12*13*14*15*16*17-decahydro-6h-cyclopenta[a]phenanthren-7-yl]-n-methylundecanamide,BVVFOLSZMQVDKV-ILEXQBCSSA-N,CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]21,0.0,0.0725051537156
5673,#6203,S,(3s)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3*4-dihydro-2h-1*2*4-benzothiadiazine 1*1-dioxide,CUMKMTBOHBENJI-SFHVURJKSA-N,Cc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)S(=O)(=O)N[C@@H](C1CCCC1)N2,0.0,0.0724884718657
2627,#2885,S,trifluoroethanol,RHQDFWAXVIIEBN-UHFFFAOYSA-N,OCC(F)(F)F,0.0,0.0724677965045
4901,#5405,S,biphenyl-4-yl-acetaldehyde,QRZAKQDHEVVFRX-UHFFFAOYSA-N,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.0,0.0724100098014
2685,#2946,S,9-methyl uric acid,XJEJWDFDVPDMAS-UHFFFAOYSA-N,Cn1c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,0.0,0.0723500326276
5927,#6468,S,4-bromo-2-{[(2r)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline,JEGGWFHNKPRKTO-CQSZACIVSA-N,Nc1ccc(Br)cc1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl,0.0,0.0723069012165
2568,#2816,S,3h-pyrazolo[4*3-d]pyrimidin-7-ol,OGCXIHWGXUQTCQ-UHFFFAOYSA-N,Oc1ncnc2c1N=NC2,0.0,0.0722539797425
5513,#6039,S,n-(4-sulfamoylphenyl)-1h-indazole-3-carboxamide,MNHPHKFLWAPNOV-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1,0.0,0.072148680687
2421,#2648,S,n-ethylmaleimide,HDFGOPSGAURCEO-UHFFFAOYSA-N,CCN1C(=O)C=CC1=O,0.0,0.0721381679177
3094,#3401,S,5-amino-1h-pyrimidine-2*4-dione,BISHACNKZIBDFM-UHFFFAOYSA-N,Nc1c[nH]c(=O)[nH]c1=O,0.0,0.072129547596
3679,#4073,S,2-isobutyl-3-methoxypyrazine,UXFSPRAGHGMRSQ-UHFFFAOYSA-N,COc1nccnc1CC(C)C,0.0,0.0720655396581
1427,#1534,S,2-methoxy-3-isopropylpyrazine,NTOPKICPEQUPPH-UHFFFAOYSA-N,COc1nccnc1C(C)C,0.0,0.0720655396581
4814,#5314,S,1*1*1-trifluoro-3-acetamido-4-phenyl butan-2-one(n-acetyl-l-phenylalanyl trifluoromethyl ketone),JTIIYPHJIDENCW-JTQLQIEISA-N,CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F,0.0,0.0720137879252
6333,#6905,S,stiripentol,IBLNKMRFIPWSOY-UHFFFAOYSA-N,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,0.0,0.0719669908285
338,#361,S,fluoxetine,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.0,0.071931168437
5831,#6364,S,(3r)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,RTHCYVBBDHJXIQ-MRXNPFEDSA-N,CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.0,0.071931168437
1247,#1338,S,drotebanol,LCAHPIFLPICNRW-SVYNMNNPSA-N,COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@@H](O)C3,0.0,0.0719161480665
3319,#3662,S,nogalaviketone,QHNJNOBWURJIEK-UHFFFAOYSA-N,COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O,0.0,0.0718580707908
4252,#4731,S,besifloxacin,QFFGVLORLPOAEC-SNVBAGLBSA-N,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0.0,0.0718310922384
4036,#4464,S,imexon,BIXBBIPTYBJTRY-UHFFFAOYSA-N,N=C1NC(=O)N2CC12,0.0,0.0717813372612
5294,#5817,S,(2s)-2-hydroxyoctanoic acid,JKRDADVRIYVCCY-ZETCQYMHSA-N,CCCCCC[C@H](O)C(=O)O,0.0,0.0717802420259
3393,#3743,S,4-methyl-histidine,BRMWTNUJHUMWMS-LURJTMIESA-N,Cn1cnc(C[C@H](N)C(=O)O)c1,0.0,0.071713835001
6428,#7026,S,pivhydrazine,FWWDFDMCZLOXQI-UHFFFAOYSA-N,CC(C)(C)C(=O)NNCc1ccccc1,0.0,0.0716923847795
411,#443,S,perflutren,QYSGYZVSCZSLHT-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)F,0.0,0.0716790854931
2276,#2479,S,s*3-hydroxybutan-2-one,ROWKJAVDOGWPAT-VKHMYHEASA-N,CC(=O)[C@H](C)O,0.0,0.0716606602073
2260,#2463,S,3-hydroxy-myristic acid,ATRNZOYKSNPPBF-CYBMUJFWSA-N,CCCCCCCCCCC[C@@H](O)CC(=O)O,0.0,0.0716222822666
2371,#2589,S,beta-3-serine,UHLNJPIGFDWGTP-GSVOUGTGSA-N,NC[C@H](CO)C(=O)O,0.0,0.0715376064181
5085,#5600,S,2-methyl-3*5*7*8-tetrahydro-4h-thiopyrano[4*3-d]pyrimidin-4-one,HRYKZAKEAVZGJD-UHFFFAOYSA-N,Cc1nc2c(c(=O)[nH]1)CSCC2,0.0,0.0715289488435
746,#800,S,spectinomycin,UNFWWIHTNXNPBV-WXKVUWSESA-N,CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,0.0,0.071521602571
4152,#4609,S,solabegron,LLDXOPKUNJTIRF-QFIPXVFZSA-N,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,0.0,0.0714646577835
4388,#4881,S,(3s)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol,BLIQFUCBRCDFAI-ZDUSSCGKSA-N,CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1,0.0,0.0714605301619
5981,#6524,S,(2s*3s)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid,IDDWUPNJUMHKFQ-DGCLKSJQSA-N,CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)O,0.0,0.0712561756372
4455,#4949,S,6-amino-3*7-dihydro-imidazo[4*5-g]quinazolin-8-one,VQSMWFVKBKMHTO-UHFFFAOYSA-N,Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1,0.0,0.0711468830705
2756,#3025,S,l-tyrosinamide,PQFMNVGMJJMLAE-QMMMGPOBSA-N,NC(=O)[C@@H](N)Cc1ccc(O)cc1,0.0,0.0711371153593
633,#685,S,halazepam,WYCLKVQLVUQKNZ-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,0.0,0.0711104944348
3240,#3571,S,3-acetyl pyridine adenine dinucleotide,KPVQNXLUPNWQHM-IYAKUPGSSA-O,CC(=O)c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.0710649937391
2744,#3013,S,3-acetylpyridine adenine dinucleotide,KPVQNXLUPNWQHM-OZQKWLPDSA-O,CC(=O)c1ccc[n+]([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1,0.0,0.0710649937391
3392,#3742,S,threonine derivative,TWMKRGDZEJLDDH-JPWUCKPDSA-N,CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O,0.0,0.0709657669067
2919,#3213,S,pyruvoyl group,AIJULSRZWUXGPQ-UHFFFAOYSA-N,CC(=O)C=O,0.0,0.0708920583129
181,#195,S,ertapenem,JUZNIMUFDBIJCM-ANEDZVCMSA-N,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,0.0,0.0708328485489
2818,#3100,S,2'-monophosphoadenosine 5'-diphosphoribose,XJLXINKUBYWONI-XCSFTKGKSA-O,NC(=O)c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.0708294138312
2165,#2354,S,n-(5-cyclopropyl-1h-pyrazol-3-yl)benzamide,LUCORKWTQSQFFU-UHFFFAOYSA-N,O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1,0.0,0.0708245038986
2581,#2829,S,pentabromophenol,SVHOVVJFOWGYJO-UHFFFAOYSA-N,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0.0,0.070824123919
1286,#1382,S,cilastatin,DHSUYTOATWAVLW-MNOVXSKESA-N,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,0.0,0.0708224475384
5989,#6532,S,8-hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3*5-dicarboxylic acid,KRZHNRULRHECRF-JQCUSGDOSA-N,O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1,0.0,0.070819735527
2333,#2547,S,soraphen a,WPMGNXPRKGXGBO-ULQLDDLWSA-N,CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@H](C)[C@@H](O)[C@@H]2OC,0.0,0.0707700252533
3800,#4203,S,1*3*4-trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic a cid,SCUFESRLGCQXRX-DCDXPUDHSA-N,O=C(O)[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1,0.0,0.0707418769598
4802,#5302,S,(3z*5s*6r*7s*8s*8ar)-3-(octylimino)hexahydro[1*3]oxazolo[3*4-a]pyridine-5*6*7*8-tetrol,QJILQIWQVOAQBB-HTOAHKCRSA-N,CCCCCCCC/N=C1\OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12,0.0,0.0707355886698
5472,#5997,S,(3z*5s*6r*7s*8r*8ar)-3-(octylimino)hexahydro[1*3]oxazolo[3*4-a]pyridine-5*6*7*8-tetrol,QJILQIWQVOAQBB-RGDJUOJXSA-N,CCCCCCCC/N=C1\OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12,0.0,0.0707355886698
4401,#4894,S,n-(4-acetylphenyl)-5-(5-chloro-2*4-dihydroxyphenyl)-1h-pyrazole-4-carboxamide,BTTFXKUTBNGQTP-UHFFFAOYSA-N,CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,0.0,0.0706030279398
1383,#1483,S,2*4-dihydroxy-trans cinnamic acid,HGEFWFBFQKWVMY-UHFFFAOYSA-N,O=C(O)/C=C/c1ccc(O)cc1O,0.0,0.0705093890429
3549,#3921,S,carbocisteine,GBFLZEXEOZUWRN-VKHMYHEASA-N,N[C@@H](CSCC(=O)O)C(=O)O,0.0,0.0704898759723
6284,#6847,S,cytisine,ANJTVLIZGCUXLD-DTWKUNHWSA-N,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,0.0,0.0704235732555
5504,#6030,S,3-{[(2*2-dioxido-1*3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1*3-oxazol-5-yl)-1*3-dihydro-2h-indol-2-one,FTQYGMLRLRXBPT-UHFFFAOYSA-N,O=C1Nc2ccc(-c3cnco3)cc2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2,0.0,0.0703719928861
6163,#6714,S,uric acid,LEHOTFFKMJEONL-UHFFFAOYSA-N,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0.0,0.0702965408564
3586,#3967,S,diclosan,BYNQFCJOHGOKSS-UHFFFAOYSA-N,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1,0.0,0.0702750086784
6067,#6615,S,nalpha-[(benzyloxy)carbonyl]-n-[(1r)-4-hydroxy-1-methyl-2-oxobutyl]-l-phenylalaninamide,UUOOAGBWJUGBMV-APWZRJJASA-N,C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO,0.0,0.0702246800065
1993,#2160,S,2-butyl-5*6-dihydro-1h-imidazo[4*5-d]pyridazine-4*7-dione,DQHJYYALMHIEAH-UHFFFAOYSA-N,CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1,0.0,0.0701958909631
261,#281,S,sulpiride,BGRJTUBHPOOWDU-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0,0.0701793432236
1265,#1356,S,methylenedioxyethamphetamine,PVXVWWANJIWJOO-UHFFFAOYSA-N,CCNC(C)Cc1ccc2c(c1)OCO2,0.0,0.0701385363936
2963,#3263,S,beta-hydroxyaspartic acid,YYLQUHNPNCGKJQ-NHYDCYSISA-N,N[C@H](C(=O)O)[C@@H](O)C(=O)O,0.0,0.0701235309243
1375,#1474,S,d-tartaric acid,FEWJPZIEWOKRBE-XIXRPRMCSA-N,O=C(O)[C@@H](O)[C@@H](O)C(=O)O,0.0,0.0701235309243
4037,#4465,S,apadenoson,FLEVIENZILQUKB-XTWQNQIISA-N,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O,0.0,0.0700767934322
4330,#4823,S,4-hydroxy-n'-(4-isopropylbenzyl)benzohydrazide,MFDXHRPPSJRQFX-UHFFFAOYSA-N,CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1,0.0,0.0700338333845
1520,#1635,S,[1-(1-benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester,OACUXIVGLLCILS-ZEQRLZLVSA-N,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1,0.0,0.07001876086
6495,#7132,S,alectinib,KDGFLJKFZUIJMX-UHFFFAOYSA-N,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,0.0,0.0699530541897
134,#146,S,doxycycline,JBIWCJUYHHGXTC-AKNGSSGZSA-N,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0.0,0.0699486806989
1259,#1350,S,cathinone,PUAQLLVFLMYYJJ-ZETCQYMHSA-N,C[C@H](N)C(=O)c1ccccc1,0.0,0.0699200034142
6484,#7112,S,enalaprilat,LZFZMUMEGBBDTC-QEJZJMRPSA-N,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0698340982199
6182,#6740,S,aclidinium,ASMXXROZKSBQIH-VITNCHFBSA-N,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,0.0,0.0698005631566
91,#102,S,adapalene,LZCDAPDGXCYOEH-UHFFFAOYSA-N,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.0,0.0697641000152
3053,#3359,S,3ar*5r*6s*7r*7ar-5-hydroxymethyl-2-methyl-5*6*7*7a-tetrahydro-3ah-pyrano[3*2-d]thiazole-6*7-diol,DRHXTSWSUAJOJZ-GWVFRZDISA-N,CC1=N[C@@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1,0.0,0.0697062835097
3473,#3837,S,n-carbamoyl-l-aspartate,HLKXYZVTANABHZ-REOHCLBHSA-N,NC(=O)N[C@@H](CC(=O)O)C(=O)O,0.0,0.0696703121066
5010,#5520,S,(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10)*2*4-trien-3-yl sulfamate,NTSPHKOMJMBWOU-NNKXXINSSA-N,COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N,0.0,0.0696394443512
1033,#1105,S,pemoline,NRNCYVBFPDDJNE-UHFFFAOYSA-N,N=C1NC(=O)C(c2ccccc2)O1,0.0,0.0695372596383
6429,#7027,S,safrazine,IBWPUTAKVGZXRB-UHFFFAOYSA-N,CC(CCc1ccc2c(c1)OCO2)NN,0.0,0.0694783329964
4531,#5028,S,(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide,IWPMQJKXKKKSEY-SFHVURJKSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCCC2)cc1,0.0,0.0694654360414
847,#909,S,ethinamate,GXRZIMHKGDIBEW-UHFFFAOYSA-N,C#CC1(OC(N)=O)CCCCC1,0.0,0.069337785244
3472,#3836,S,monoisopropyl ester phosphonic acid group,JGFMNFBZRAISGQ-UHFFFAOYSA-N,CC(C)O[PH](=O)O,0.0,0.0692950859666
3833,#4239,S,gamma-butyrolactone,YEJRWHAVMIAJKC-UHFFFAOYSA-N,O=C1CCCO1,0.0,0.0692878887057
1745,#1884,S,n1-(1-dimethylcarbamoyl-2-phenyl-ethyl)-2-oxo-n4-(2-pyridin-2-yl-ethyl)-succinamide,ZPFPZRVOBBMZMP-SFHVURJKSA-N,CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1,0.0,0.0692244619131
4030,#4456,S,troxacitabine,RXRGZNYSEHTMHC-BQBZGAKWSA-N,N=c1ccn([C@@H]2CO[C@H](CO)O2)c(O)n1,0.0,0.0692218393087
226,#243,S,tioguanine,WYWHKKSPHMUBEB-UHFFFAOYSA-N,Nc1nc(=S)c2[nH]cnc2[nH]1,0.0,0.0690543279052
3856,#4263,S,(s)-2-((s)-3-isobutyl-2*5-dioxo-4-quinolin-3-ylmethyl-[1*4]diazepan-1yl)-n-methyl-3-naphtalen-2-yl-propionamide,CMHVLIQQGTVPBK-KYJUHHDHSA-N,CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CC2=CNc3ccccc3C2)[C@@H](CC(C)C)C1=O,0.0,0.0689248070121
5423,#5948,S,3-benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid,JXJYTERRLRAUSF-JKSUJKDBSA-N,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O)OCc1ccccc1,0.0,0.0689126998186
1178,#1267,S,fencamfamine,IKFBPFGUINLYQI-UHFFFAOYSA-N,CCNC1C2CCC(C2)C1c1ccccc1,0.0,0.0688557252288
6326,#6893,S,benzoyl peroxide,OMPJBNCRMGITSC-UHFFFAOYSA-N,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.0,0.068760111928
2667,#2927,S,4-bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol,YNMHKERYELPEEF-UHFFFAOYSA-N,Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F,0.0,0.068753361702
2322,#2534,S,l-thioproline,DZLNHFMRPBPULJ-VKHMYHEASA-N,O=C(O)[C@@H]1CSCN1,0.0,0.0687311217189
1323,#1419,S,2*2-dimethylthiazolidine-4-carboxylic acid&(dmt)thiazolidine,OCQICQZUUHJWGZ-BYPYZUCNSA-N,CC1(C)N[C@H](C(=O)O)CS1,0.0,0.0687311217189
5971,#6514,S,n1-(2-amino-4-methylpentyl)octahydro-pyrrolo[1*2-a] pyrimidine,SOQLOPQBSFMPNJ-QWHCGFSZSA-N,CC(C)C[C@H](N)CN1CCCN2CCC[C@H]21,0.0,0.0686113834381
1743,#1882,S,diethyl 4-methylbenzylphosphonate,QKGBKPZAXXBLJE-UHFFFAOYSA-N,CCOP(=O)(Cc1ccc(C)cc1)OCC,0.0,0.0686071440578
237,#256,S,grepafloxacin,AIJTTZAVMXIJGM-UHFFFAOYSA-N,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,0.0,0.0685079395771
2361,#2577,S,l-2-amino-6-methylene-pimelic acid,SGAIRWMSXVAPOO-LURJTMIESA-N,C=C(CCC[C@H](N)C(=O)O)C(=O)O,0.0,0.0684852898121
5735,#6266,S,octane-1*3*5*7-tetracarboxylic acid,UEYGDIASMOPQFG-XLPZGREQSA-N,C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O,0.0,0.0684404298663
4312,#4805,S,6-carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-yl]-hexanoic acid,NMOUMGFCBOWPAB-RZUBCFFCSA-N,COc1cccc(-c2ccc3c(c2)C[C@H](O)[C@H]3[C@@H](CCCCC(=N)N)C(=O)O)c1,0.0,0.0683310255408
853,#915,S,selegiline,MEZLKOACVSPNER-UHFFFAOYSA-N,C#CCN(C)C(C)Cc1ccccc1,0.0,0.0682834237814
2428,#2656,S,uridine-5'-monophosphate 2-deoxy-2-fluoro-galactopyranosyl-monophosphate ester,NGTCPFGWXMBZEP-IRCXUGDUSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0681566372514
3347,#3692,S,uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-d-galactose,OAPPZHVTNHJVAL-LJMZODOWSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](CO)[C@H](F)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0681566372514
4035,#4462,S,denufosol,FPNPSEMJLALQSA-MIYUEGBISA-N,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1,0.0,0.0681377127767
2997,#3300,S,tartronate,ROBFUDYVXSDBQM-UHFFFAOYSA-N,O=C(O)C(O)C(=O)O,0.0,0.0681286007166
12,#21,S,l-aspartic acid,CKLJMWTZIZZHCS-REOHCLBHSA-N,N[C@@H](CC(=O)O)C(=O)O,0.0,0.0681286007166
2848,#3136,S,malate ion,BJEPYKJPYRNKOW-UWTATZPHSA-N,O=C(O)C[C@@H](O)C(=O)O,0.0,0.0681286007166
2171,#2361,S,d-aspartic acid,CKLJMWTZIZZHCS-UWTATZPHSA-N,N[C@H](CC(=O)O)C(=O)O,0.0,0.0681286007166
1719,#1854,S,hadacidin,URJHVPKUWOUENU-UHFFFAOYSA-N,O=CN(O)CC(=O)O,0.0,0.0681286007166
1859,#2017,S,2-aminopropanedioic acid,JINBYESILADKFW-UHFFFAOYSA-N,NC(C(=O)O)C(=O)O,0.0,0.0681286007166
3976,#4395,S,huperzine a,ZRJBHWIHUMBLCN-ZUZCIYMTSA-N,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,0.0,0.0680004134774
3154,#3470,S,monothioglycerol,PJUIMOJAAPLTRJ-GSVOUGTGSA-N,OC[C@@H](O)CS,0.0,0.0678806453943
5458,#5983,S,4-[1-(2*6-dichlorobenzyl)-2-methyl-1h-imidazol-4-yl]pyrimidin-2-amine,CKSSZTMRRVJNNG-UHFFFAOYSA-N,Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl,0.0,0.06786878407
792,#847,S,methyldopa,CJCSPKMFHVPWAR-JTQLQIEISA-N,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0,0.0678428187966
305,#327,S,ceftazidime,ORFOPKXBNMVMKC-RDTXWAMCSA-O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,0.0,0.0677745193243
5283,#5805,S,4-(2-hydroxy-4-fluorophenylthio)-butylphosphonic acid,UXOYJQMPYTYCMG-UHFFFAOYSA-N,O=P(O)(O)/C=C/CCSc1cc(F)ccc1O,0.0,0.0677731633186
4397,#4890,S,(2s)-2-hydroxy-2h-chromene-2-carboxylic acid,LGYIZQLNYONEFJ-JTQLQIEISA-N,O=C(O)[C@]1(O)C=Cc2ccccc2O1,0.0,0.0676630437374
3516,#3882,S,7-[4-(dimethylamino)phenyl]-n-hydroxy-4*6-dimethyl-7-oxo-2*4-heptadienamide,RTKIYFITIVXBLE-CYBMUJFWSA-N,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,0.0,0.0675931349397
3519,#3886,S,4-hydroxy-3*5-dimethyl-5-(2-methyl-buta-1*3-dienyl)-5h-thiophen-2-one,SYQNUQSGEWNWKV-LLVKDONJSA-N,C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O,0.0,0.0675587356091
448,#482,S,oxytetracycline,IWVCMVBTMGNXQD-PXOLEDIWSA-N,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0.0,0.0675296187401
3429,#3787,S,descarboxy-nor-n(omega)-hydroxy-l-arginine,HYBLXYGPQAIGPY-UHFFFAOYSA-N,N=C(NO)NCCCN,0.0,0.0675012692809
1055,#1128,S,ergonovine,WVVSZNPYNCNODU-XTQGRXLLSA-N,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0674943476915
3062,#3368,S,docosa-4*7*10*13*16*19-hexaenoic acid,MBMBGCFOFBJSGT-UHFFFAOYSA-N,CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O,0.0,0.0673377364874
5197,#5716,S,2-phenyl-1h-imidazole-4-carboxylic acid,XCAXKZJNJCKTQH-UHFFFAOYSA-N,O=C(O)c1c[nH]c(-c2ccccc2)n1,0.0,0.0672919005156
92,#103,S,midodrine,PTKSEFOSCHHMPD-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0.0,0.0672585368156
1996,#2164,S,glutamine hydroxamate,YVGZXTQJQNXIAU-VKHMYHEASA-N,N[C@@H](CCC(=O)NO)C(=O)O,0.0,0.0672533661127
3510,#3876,S,oxfenicine,LJCWONGJFPCTTL-ZETCQYMHSA-N,N[C@H](C(=O)O)c1ccc(O)cc1,0.0,0.0672371089458
3523,#3891,S,(2r)-amino(4-hydroxyphenyl)ethanoic acid,LJCWONGJFPCTTL-SSDOTTSWSA-N,N[C@@H](C(=O)O)c1ccc(O)cc1,0.0,0.0672371089458
2126,#2311,S,4-hydroxyphenylglycine,LJCWONGJFPCTTL-UHFFFAOYSA-N,NC(C(=O)O)c1ccc(O)cc1,0.0,0.0672371089458
5285,#5807,S,(2s)-hydroxy(4-hydroxyphenyl)ethanoic acid,YHXHKYRQLYQUIH-ZETCQYMHSA-N,O=C(O)[C@@H](O)c1ccc(O)cc1,0.0,0.0672371089458
6281,#6844,S,benactyzine,IVQOFBKHQCTVQV-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,0.0671584233642
285,#306,S,phenoxymethylpenicillin,BPLBGHOLXOTWMN-MBNYWOFBSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0671284049749
2474,#2706,S,1-methyloxy-4-sulfone-benzene,YMZNMYLRMQRQDC-UHFFFAOYSA-N,COc1ccc([S+](=O)=O)cc1,0.0,0.0671242326498
899,#963,S,benzocaine,BLFLLBZGZJTVJG-UHFFFAOYSA-N,CCOC(=O)c1ccc(N)cc1,0.0,0.0671035423875
1062,#1135,S,decitabine,XAUDJQYHKZQPEU-KVQBGUIXSA-N,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0.0,0.0670723393559
2492,#2728,S,acetoacetyl-coenzyme a,OJFDKHTZOUZBOS-YTJNUSSGSA-N,CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0670512616634
2180,#2372,S,(c8-r)-hydantocidin 5'-phosphate,MAXSFYCTFIBEAR-MHHWUYOGSA-N,O=C(O)[C@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)C1=O)N(O)CO,0.0,0.0670455917716
4126,#4582,S,abiraterone,GZOSMCIZMLWJML-VJLLXTKPSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1,0.0,0.0670045763254
1224,#1315,S,clonitazene,GPZLDQAEBHTMPG-UHFFFAOYSA-N,CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21,0.0,0.0669972598553
5105,#5620,S,3-carboxamido-1*3*5(10)-estratrien-17(r)-spiro-2'(5'*5'-dimethyl-6'oxo)tetrahydropyran,YVAJWBACBRSVPR-NDUHRLLKSA-N,CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O,0.0,0.0669873058796
4747,#5247,S,2*5-dichloro-n-(5-chloro-1*3-benzoxazol-2-yl)benzenesulfonamide,JCXZHFCBNFFHRC-UHFFFAOYSA-N,O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl,0.0,0.0669564083219
1950,#2116,S,oxiranpseudoglucose,BDIDRHMZXLEMIZ-TYDWOXHJSA-N,OC[C@]12O[C@H]1C[C@H](O)[C@@H](O)[C@H]2O,0.0,0.0669467747211
4675,#5174,S,7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1h-benzimidazole-5-carbonitrile,YJLVMTVZVJSNHG-UHFFFAOYSA-N,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21,0.0,0.0669339820743
5772,#6303,S,platensimycin,CSOMAHTTWTVBFL-OFBLZTNGSA-N,C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2,0.0,0.0669236928225
441,#475,S,fluticasone propionate,WMWTYOKRWGGJOA-CENSZEJFSA-N,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,0.0667995885015
1727,#1863,S,6-hydroxymethyl-7*8-dihydropterin,CQQNNQTXUGLUEV-UHFFFAOYSA-N,Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2,0.0,0.0667951032519
376,#400,S,aminocaproic acid,SLXKOJJOQWFEFD-UHFFFAOYSA-N,NCCCCCC(=O)O,0.0,0.0667361989617
4766,#5266,S,2-(4-nitrophenyl)acetic acid,YBADLXQNJCMBKR-UHFFFAOYSA-N,O=C(O)Cc1ccc([N+](=O)[O-])cc1,0.0,0.0667279437184
1855,#2013,S,5'-deoxy-5'-methylthioadenosine,WUUGFSXJNOTRMR-WOIOKPISSA-N,CSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0666812360287
3630,#4018,S,4-o-(4*6-dideoxy-4-{[4-[(4-o-hexopyranosylhexopyranosyl)oxy]-5*6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}hexopyranosyl)hexopyranose,JUCZMZWYUIRMPL-UWNCSNCTSA-N,C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0.0,0.0666487142444
3620,#4006,S,modified acarbose pentasaccharide,QWNATFSCUHKKDP-KHDASAEXSA-N,C[C@@H]1O[C@H](O[C@H]2C(CO)=C[C@@H](N[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3C)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0666487142444
1015,#1085,S,dezocine,VTMVHDZWSFQSQP-VBNZEHGJSA-N,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,0.0,0.0666486695409
1897,#2058,S,flavin-n7 protonated-adenine dinucleotide,VWWQXMAJTJZDQX-BPNHSMJKSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)c2cc1C,0.0,0.0665843039751
2563,#2810,S,flavin adenine dinucleotide,VWWQXMAJTJZDQX-UYBVJOGSSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,0.0,0.0665843039751
3099,#3406,S,3-aminomethyl-pyridinium-adenine-dinucleotide,HMCRLFVYYFBZEZ-OQSIOIOUSA-O,NCc1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.0665843039751
2637,#2895,S,(2s)-4-(beta-alanylamino)-2-aminobutanoic acid,ZTTQHTAQUGLWNQ-YFKPBYRVSA-N,NCCC(=O)NCC[C@H](N)C(=O)O,0.0,0.066494397819
3746,#4146,S,3-hydroxyglutaric acid,ZQHYXNSQOIDNTL-UHFFFAOYSA-N,O=C(O)CC(O)CC(=O)O,0.0,0.0664934664965
1641,#1771,S,alrestatin,GCUCIFQCGJIRNT-UHFFFAOYSA-N,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.0,0.0664108470082
3700,#4097,S,cholesterol,HVYWMOMLDIMFJA-MFYRMPRMSA-N,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C,0.0,0.0662998706102
4259,#4741,S,hexocyclium,ZRYHPQCHHOKSMD-UHFFFAOYSA-N,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,0.0,0.0662760585546
383,#410,S,alitretinoin,SHGAZHPCJJPHSC-UHFFFAOYSA-N,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,0.0,0.0662334263325
2869,#3161,S,ru79073,NSJSAHCLJYVEDM-UHFFFAOYSA-N,O=P(O)(O)Oc1cccc2c1NCCC2,0.0,0.0662025883794
3149,#3465,S,1-thio-beta-d-glucopyranose,JUSMHIGDXPKSID-DVKNGEFBSA-N,OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0661942213774
3411,#3766,S,3'-1-carboxy-1-phosphonooxy-ethoxy-uridine-diphosphate-n-acetylglucosamine,NLBIPGBVVPCESQ-ZEVJXODCSA-N,CC(=O)N[C@H]1[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@](C)(OP(=O)(O)O)C(=O)O,0.0,0.0661741644144
5628,#6155,S,2-((4'-hydroxynaphthyl)-azo)benzoic acid,SXAUIPSOPPASFY-UHFFFAOYSA-N,O=C(O)c1ccccc1/N=N/c1ccc(O)c2ccccc12,0.0,0.0661608800292
2386,#2606,S,hexafluoroacetone hydrate,AKVXSYUWYXOLMY-UHFFFAOYSA-N,OC(O)(C(F)(F)F)C(F)(F)F,0.0,0.066085383296
3922,#4338,S,virginiamycin s1,FEPMHVLSLDOMQC-IYPFLVAKSA-N,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,0.0,0.0659804046154
2093,#2272,S,6-(octahydro-1h-indol-1-ylmethyl)decahydroquinazoline-2*4-diamine,HDQIGGQUKAQTGU-SZTTVXCBSA-N,N[C@@H]1N[C@H]2CC[C@H](CN3CC[C@H]4CCCC[C@@H]43)C[C@H]2[C@H](N)N1,0.0,0.065929427743
806,#865,S,glycopyrronium,ANGKOCUUWGHLCE-HKUYNNGSSA-N,C[N+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1,0.0,0.0659112632275
4511,#5006,S,3-hydroxyhippuric acid,XDOFWFNMYJRHEW-UHFFFAOYSA-N,O=C(O)CNC(=O)c1cccc(O)c1,0.0,0.0659081712365
2088,#2267,S,sulfoquinovose-uridine-c1*5'-diphosphate,FQANCGQCBCUSMI-LJMZODOWSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0658840015531
3057,#3363,S,2'deoxy-thymidine-5'-diphospho-alpha-d-glucose,YSYKRGRSMLTJNL-LKRVTYCLSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O,0.0,0.0658780857921
1512,#1627,S,uridine diphosphate glucose,HSCJRCZFDFQWRP-JZMIEXBBSA-N,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0658780857921
2850,#3138,S,galactose-uridine-5'-diphosphate,HSCJRCZFDFQWRP-ABVWGUQPSA-N,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0658780857921
6189,#6747,S,dimethyl fumarate,LDCRTTXIJACKKU-UHFFFAOYSA-N,COC(=O)/C=C/C(=O)OC,0.0,0.0658683329821
3893,#4304,S,5-quinoxalin-6-ylmethylene-thiazolidine-2*4-dione,SQWZFLMPDUSYGV-UHFFFAOYSA-N,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,0.0,0.0658680796623
1865,#2024,S,2-amino-6-chloropyrazine,JTPXVCKCLBROOJ-UHFFFAOYSA-N,Nc1cncc(Cl)n1,0.0,0.0658389255404
2648,#2906,S,riboflavin monophosphate,FVTCRASFADXXNN-YRGRVCCFSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,0.0,0.0658021718264
6191,#6749,S,pomalidomide,UVSMNLNDYGZFPF-UHFFFAOYSA-N,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,0.0,0.0657626986504
248,#268,S,palonosetron,CPZBLNMUGSZIPR-NVXWUHKLSA-N,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,0.0,0.0657574236393
2776,#3049,S,4-nitrocatechol,XJNPNXSISMKQEX-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(O)c(O)c1,0.0,0.065661072731
5316,#5840,S,(3r)-3-hydroxydodecanoic acid,MUCMKTPAZLSKTL-LLVKDONJSA-N,CCCCCCCCC[C@@H](O)CC(=O)O,0.0,0.0656473785639
3817,#4222,S,galactose grease,ZJZBQHWSENWEMY-DZQJYWQESA-N,COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0656332820654
5005,#5515,S,n1-cyclopentyl-n2-(thiazol-2-yl)oxalamide,BJHPYHUDDCVBNG-UHFFFAOYSA-N,O=C(Nc1nccs1)C(=O)NC1CCCC1,0.0,0.0655602440238
1151,#1240,S,oxybenzone,DXGLGDHPHMLXJC-UHFFFAOYSA-N,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.0,0.0655596330762
5688,#6218,S,2'-hydroxy-1*1'-biphenyl-2-sulfinic acid,HPKSNFTYZHYEKV-UHFFFAOYSA-N,O=[S@](O)c1ccccc1-c1ccccc1O,0.0,0.0655387490988
5631,#6158,S,(3ar*5r*6s*7r*7ar)-5-(hydroxymethyl)-2-propyl-5*6*7*7a-tetrahydro-3ah-pyrano[3*2-d][1*3]thiazole-6*7-diol,QWOPEBCGKASVQP-QXOHVQIXSA-N,CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1,0.0,0.065456956625
36,#45,S,thiamine,JZRWCGZRTZMZEH-UHFFFAOYSA-N,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0.0,0.0654534548521
5507,#6033,S,1*3*3-trimethyl-2-[(1e*3e)-3-methylpenta-1*3-dien-1-yl]cyclohexene,KUEVAPFABUUVHS-UHFFFAOYSA-N,C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,0.0654442384839
1991,#2158,S,(5r)-5-amino-6-hydroxyhexylcarbamic acid,XHKWPAAHPLALGC-LURJTMIESA-N,N[C@H](CO)CCCCNC(=O)O,0.0,0.0654238238931
392,#422,S,cefdinir,RTXOFQZKPXMALH-PRHODGIISA-N,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,0.0,0.0654219612479
1336,#1433,S,7-methyl-gpppa,QQOHNVHGNZYSBP-XPWFQUROSA-O,Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,0.0,0.0653820484877
3233,#3562,S,7-methyl-guanosine-5'-triphosphate-5'-guanosine,FHHZHGZBHYYWTG-RPKOMYRRSA-O,C[n+]1cn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0653820484877
3212,#3536,S,diguanosine-5'-triphosphate,AAXYAFFKOSNMEB-QWYLYUGKSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0653820484877
1372,#1471,S,bis(adenosine)-5'-triphosphate,QCICUPZZLIQAPA-APSSSFQSSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.0653820484877
3937,#4355,S,oxeladin,IQADUMSPOQKAAO-UHFFFAOYSA-N,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,0.0,0.0653392970562
2851,#3139,S,(4s)-4-{[(2s)-2-amino-3-oxopropyl]sulfanyl}-l-homoserinate,VEZJWQNXDLWTMV-KVQBGUIXSA-N,N[C@@H](C=O)CS[C@@H](O)C[C@@H](N)C(=O)O,0.0,0.065338768065
3078,#3385,S,glutamyl group,KABXUUFDPUOJMW-BYPYZUCNSA-N,N[C@@H](CCC=O)C(=O)O,0.0,0.0653343424201
2057,#2231,S,d-glutamic acid,WHUUTDBJXJRKMK-GSVOUGTGSA-N,N[C@H](CCC(=O)O)C(=O)O,0.0,0.0653343424201
26,#35,S,l-glutamic acid,WHUUTDBJXJRKMK-VKHMYHEASA-N,N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0653343424201
2826,#3111,S,n5-methylglutamine,ONXPDKGXOOORHB-BYPYZUCNSA-N,CNC(=O)CC[C@H](N)C(=O)O,0.0,0.0653343424201
5002,#5512,S,3*4-di-1h-indol-3-yl-1h-pyrrole-2*5-dicarboxylic acid,FZDVNXHYGMEEDT-UHFFFAOYSA-N,O=C(O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12,0.0,0.0652912631631
4278,#4769,S,4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid,RXDVFLTWXCTCEX-UHFFFAOYSA-N,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCCC3)c2)c1Br,0.0,0.0652901306748
1881,#2042,S,cyclic guanosine monophosphate,ZOOGRGPOEVQQDX-KHLHZJAASA-N,Nc1nc2c(ncn2[C@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c(=O)[nH]1,0.0,0.0652337297797
4863,#5364,S,(tert-butyloxycarbonyl)-alanyl-amino ethyl-formamide,MNUWNIQGBRBQRE-YUMQZZPRSA-N,C[C@@H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C,0.0,0.0652287080884
5456,#5981,S,3-(3-methylbut-2-en-1-yl)-3h-purin-6-amine,BEPGTHDUUROBHM-UHFFFAOYSA-N,CC(C)=CCn1cnc(N)c2ncnc1-2,0.0,0.0651807114482
6497,#7134,S,roquinimex,SGOOQMRIPALTEL-UHFFFAOYSA-N,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0.0,0.0650995671749
5557,#6083,S,(e)-3-(5((5-(4-chlorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid,YZLFZFALAZYTCI-UHFFFAOYSA-N,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S,0.0,0.0650830566883
1802,#1953,S,3-cyclohexyl-1-propylsulfonic acid,PJWWRFATQTVXHA-UHFFFAOYSA-N,O=S(=O)(O)CCCNC1CCCCC1,0.0,0.0650660693645
1944,#2110,S,leucine phosphonic acid,HGCAUCAWEADMPM-RXMQYKEDSA-N,CC(C)C[C@H](N)P(=O)(O)O,0.0,0.0650606453419
2565,#2812,S,phenylalanylmethane,RTUDQBPZFFIRAD-UHFFFAOYSA-N,CC(=O)C(N)Cc1ccccc1,0.0,0.0649864450097
5080,#5594,S,2-[1-methylhexyl]-4*6-dinitrophenol,RROCMCBQTUYDSD-VIFPVBQESA-N,CCCCC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,0.0649593323469
3881,#4291,S,guanosine-2'*3'-o-ethylidenephosphonate,HYAPEMYRVFIHDJ-QWEIRQIHSA-N,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@H]43)c2[nH]1,0.0,0.0648913159966
2355,#2571,S,4-imino-5-methidyl-2-trifluoromethylpyrimidine,YKFRUALXTUDSBW-UHFFFAOYSA-N,C=C1C=NC(C(F)(F)F)=NC1=N,0.0,0.0648396164179
4490,#4985,S,n-[(2r)-5-(aminosulfonyl)-2*3-dihydro-1h-inden-2-yl]-2-propylpentanamide,XBYJCVDSFWJBSM-OAHLLOKOSA-N,CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(S(N)(=O)=O)cc2C1,0.0,0.0646540075541
3793,#4196,S,tetrahedral intermediate of blasticidin s,MVFPGTZTOAHVBP-HXYLPHSESA-N,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](N2C=C[C@@](N)(O)NC2=O)O[C@@H]1C(=O)O)C(=N)N,0.0,0.0644064694643
5715,#6246,S,n~2~*n~2~-dimethyl-n~1~-(6-oxo-5*6-dihydrophenanthridin-2-yl)glycinamide,UYJZZVDLGDDTCL-UHFFFAOYSA-N,CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,0.0,0.0643761530519
3583,#3964,S,ado-p-ch2-p-ps-ado,UJCWOSLCGXVJOD-LCFGXLPTSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(S)O[P@](=O)(O)C[P@@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.0643744692206
4380,#4873,S,2'*6'-difluorobiphenyl-4-carboxylic acid,CWWIIKLXUPZDOG-UHFFFAOYSA-N,O=C(O)c1ccc(-c2c(F)cccc2F)cc1,0.0,0.0642976164818
5629,#6156,S,nam napthylaminoalanine,DGFMSNJYBBNHCX-LBPRGKRZSA-N,NC(=O)[C@@H](N)Cc1cccc2ccccc12,0.0,0.0642786845565
1576,#1699,S,3-[1-(3-aminopropyl)-1h-indol-3-yl]-4-(1-methyl-1h-indol-3-yl)-1h-pyrrole-2*5-dione,UQHKJRCFSLMWIA-UHFFFAOYSA-N,Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,0.064201630652
6047,#6595,S,vanillate,BVWTXUYLKBHMOX-UHFFFAOYSA-N,COC(=O)c1ccc(O)c(OC)c1,0.0,0.0641746520996
1604,#1729,S,6-(n-phenylcarbamyl)-2-naphthalenecarboxamidine,AECPTICWHONWNW-UHFFFAOYSA-N,N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,0.0,0.0641363039613
2596,#2845,S,5-amino-3-methyl-pyrrolidine-2-carboxylic acid,ZELPFFKOULVLMW-YUPRTTJUSA-N,C[C@H]1C[C@@H](N)N[C@@H]1C(=O)O,0.0,0.0640525147319
1660,#1790,S,s-acetyl-cysteine,XCIRMLHOFVDUDP-SCSAIBSYSA-N,CC(=O)SC[C@@H](N)C(=O)O,0.0,0.0640498101711
1491,#1604,S,o-acetyl-l-serine,VZXPDPZARILFQX-BYPYZUCNSA-N,CC(=O)OC[C@H](N)C(=O)O,0.0,0.0640498101711
4387,#4880,S,n-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-l-prolinamide,RNZKCCPFUWHBFY-IBGZPJMESA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1,0.0,0.0640242695808
3866,#4275,S,motuporin,MESJISIEDVKBAM-NSKZDGTMSA-N,CC[C@H]1C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[C@@H](C)C[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C,0.0,0.0639455914497
2383,#2602,S,6-(4-difluoromethoxy-3-methoxy-phenyl)-2h-pyridazin-3-one,HJMQDJPMQIHLPB-UHFFFAOYSA-N,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0.0,0.0639263615012
1764,#1905,S,n-sulfo-flavin mononucleotide,ZLPUGFBBLGQWBS-YRGRVCCFSA-O,Cc1cc2c(cc1C)[n+](S(=O)(=O)O)c1c(=O)[nH]c(=O)nc-1n2C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.063906647265
3418,#3774,S,(s)-2-amino-4-[(2s*3r)-2*3*5-trihydroxy-4-oxo-pentyl]mercapto-butyric acid,QFXXRJSDEMCBPH-APQOSEDMSA-N,N[C@@H](CCSC[C@H](O)[C@H](O)C(=O)CO)C(=O)O,0.0,0.0638519152999
1531,#1646,S,2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one,IHBAVXVTGLANPI-QMMMGPOBSA-N,CC(C)[C@H](N)C(=O)N1CCCC1,0.0,0.0637562125921
4170,#4631,S,droxidopa,QXWYKJLNLSIPIN-JGVFFNPUSA-N,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1,0.0,0.0636914297938
869,#932,S,mimosine,WZNJWVWKTVETCG-YFKPBYRVSA-N,N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,0.0,0.063686132431
956,#1023,S,cloxacillin,LQOLIRLGBULYKD-JKIFEVAISA-N,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.0636832043529
2038,#2210,S,1-deoxy-d-xylulose 5-phosphate,AJPADPZSRRUGHI-RFZPGFLSSA-N,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0636465847492
4000,#4420,S,bicifadine,OFYVIGTWSQPCLF-UHFFFAOYSA-N,Cc1ccc(C23CNCC2C3)cc1,0.0,0.063601501286
2388,#2608,S,d-limonene 1*2-epoxide,CCEFMUBVSUDRLG-KXUCPTDWSA-N,C=C(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1,0.0,0.063601501286
3144,#3458,S,eucalyptol,WEEGYLXZBRQIMU-WAAGHKOSSA-N,CC12CCC(CC1)C(C)(C)O2,0.0,0.063601501286
2148,#2336,S,1-[3*3-dimethyl-2-(2-methylamino-propionylamino)-butyryl]-pyrrolidine-2-carboxylic acid(1*2*3*4-tetrahydro-naphthalen-1-yl)-amide,JUJIMRZGUBTJRV-NASSWSRMSA-N,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,0.0,0.0635994151235
4358,#4851,S,(2r*3r)-3-{[3*5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-thioxopropanamide,ZTUMRSFHUOBXAC-WCBMZHEXSA-N,N#C[C@@H](C(N)=O)[C@@H](S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.0635560825467
6319,#6885,S,amylocaine,FDMBBCOBEAVDAO-UHFFFAOYSA-N,CCC(C)(CN(C)C)OC(=O)c1ccccc1,0.0,0.0634933635592
1615,#1741,S,carbobenzoxy-pro-lys-phe-y(po2)-ala-pro-ome,JVJRALIDWYDPLY-RJHOZCNWSA-N,COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,0.0,0.063456274569
1657,#1787,S,2-(3*4-dihydro-3-oxo-2h-benzo[b][1*4]thiazin-2-yl)-n-hydroxyacetamide,UKDWCJNGBPZOBU-MRVPVSSYSA-N,O=C(C[C@H]1Sc2ccccc2NC1=O)NO,0.0,0.0633831992745
4217,#4686,S,levonordefrin,GEFQWZLICWMTKF-CDUCUWFYSA-N,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,0.0,0.0633148252964
4041,#4469,S,amonafide,UPALIKSFLSVKIS-UHFFFAOYSA-N,CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,0.0,0.0632729455829
4873,#5374,S,n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylene]nicotinohydrazide,PYVJEAZDEZTGIS-UHFFFAOYSA-N,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1,0.0,0.0631524473429
2071,#2247,S,2-allylphenol,QIRNGVVZBINFMX-UHFFFAOYSA-N,C=CCc1ccccc1O,0.0,0.06314381212
5996,#6540,S,5-amino-2-methyl-n-[(1r)-1-naphthalen-1-ylethyl]benzamide,UVERBUNNCOKGNZ-CQSZACIVSA-N,Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12,0.0,0.0631356164813
1827,#1980,S,2-ethoxyethanol,ZNQVEEAIQZEUHB-UHFFFAOYSA-N,CCOCCO,0.0,0.0631202608347
4596,#5093,S,(4z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1*3(2h*4h)-dione,JFEKAVPMVOLVTH-UHFFFAOYSA-N,O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCC2)cc1,0.0,0.0630658715963
4444,#4938,S,(3s*5e)-3-propyl-3*4-dihydrothieno[2*3-f][1*4]oxazepin-5(2h)-imine,JIIBOYBTIWHZFJ-ZETCQYMHSA-N,CCC[C@H]1COc2ccsc2C(=N)N1,0.0,0.0629410743713
5484,#6009,S,3*5-dibromobiphenyl-4-ol,SKQRVOXIIAXXEM-UHFFFAOYSA-N,Oc1c(Br)cc(-c2ccccc2)cc1Br,0.0,0.0628721490502
4005,#4426,S,ximelagatran,ZXIBCJHYVWYIKI-PZJWPPBQSA-N,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)NO)cc1)C1CCCCC1,0.0,0.0628135427833
5299,#5822,S,2-oxoheptylphosphonic acid,ACMQFLCUSWMWKH-UHFFFAOYSA-N,CCCCCC(=O)CP(=O)(O)O,0.0,0.0627321973443
2476,#2708,S,1*8-di-hydroxy-4-nitro-anthraquinone,RIYCICFDXLNQPV-UHFFFAOYSA-N,O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0.0,0.0627180188894
2063,#2237,S,5'-[[2-(aminooxy)ethyl]methylsulfonio]-5'-deoxy-adenosine,RMAOLICYOBWFLA-ZTXHCXIGSA-N,C[S@+](CCON)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.062611669302
5899,#6434,S,(1r)-1-phenylethyl 4-(acetylamino)benzylphosphonate,YPTMOJMDCPUCJT-CYBMUJFWSA-N,CC(=O)Nc1ccc(C[P@](=O)(O)O[C@H](C)c2ccccc2)cc1,0.0,0.0626103356481
4254,#4734,S,carglumic acid,LCQLHJZYVOQKHU-VKHMYHEASA-N,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0625788196921
1736,#1873,S,dihydroorotic acid,UFIVEPVSAGBUSI-REOHCLBHSA-N,O=C1C[C@@H](C(=O)O)NC(=O)N1,0.0,0.0625670179725
5171,#5690,S,3'*5'-dibromo-2'*4*4'*6'-tetrahydroxy aurone,BRPKBUNFOZFULQ-UHFFFAOYSA-N,O=C1/C(=C/c2cc(Br)c(O)c(Br)c2O)Oc2cc(O)cc(O)c21,0.0,0.0625582933426
3405,#3759,S,n-acetyl-l-glutamine,KSMRODHGGIIXDV-YFKPBYRVSA-N,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,0.0,0.0625473558903
3329,#3673,S,n-acetyl-l-glutamate,RFMMMVDNIPUKGG-YFKPBYRVSA-N,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0625473558903
184,#198,S,talbutal,BJVVMKUXKQHWJK-UHFFFAOYSA-N,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,0.0,0.0625432878733
2703,#2966,S,cephalosporin c,HOKIDJSKDBPKTQ-PXWWUCIGSA-N,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@@H]2SC1,0.0,0.0625211074948
4922,#5427,S,n-(4-{[amino(imino)methyl]amino}butyl)-2*4'-bi-1*3-thiazole-4-carboxamide,VSIFMASDYAMOAN-UHFFFAOYSA-N,N=C(N)NCCCCNC(=O)c1csc(-c2cscn2)n1,0.0,0.0625043436885
6288,#6851,S,empagliflozin,OBWASQILIWPZMG-QZMOQZSNSA-N,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0624046735466
6419,#7017,S,hydracarbazine,WRYZEGZNBYOMLE-UHFFFAOYSA-N,NNc1ccc(C(N)=O)nn1,0.0,0.0623592995107
3775,#4176,S,allosamidin,MDWNFWDBQGOKNZ-XYUDZHFQSA-N,CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0623404309154
6265,#6828,S,chlorphenoxamine,KKHPNPMTPORSQE-UHFFFAOYSA-N,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0.0,0.062318354845
3647,#4038,S,1-anilino-8-naphthalene sulfonate,FWEOQOXTVHGIFQ-UHFFFAOYSA-N,O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,0.0,0.0622749850154
1905,#2066,S,n-acetyl-serine,JJIHLJJYMXLCOY-BYPYZUCNSA-N,CC(=O)N[C@@H](CO)C(=O)O,0.0,0.0622161030769
2733,#2999,S,huperzine b,YYWGABLTRMRUIT-UHFFFAOYSA-N,CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)NCCCC23,0.0,0.0621743425727
619,#670,S,marimastat,OCSMOTCMPXTDND-OUAUKWLOSA-N,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,0.0,0.0621626488864
185,#199,S,bexarotene,NAVMQTYZDKMPEU-UHFFFAOYSA-N,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0,0.0620404109359
1138,#1227,S,cefacetrile,RRYMAQUWDLIUPV-BXKDBHETSA-N,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1,0.0,0.0620192587376
950,#1016,S,cefadroxil,BOEGTKLJZSQCCD-UEKVPHQBSA-N,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,0.0,0.0619632005692
4497,#4992,S,2-[2-(1h-tetrazol-5-yl)ethyl]-1h-isoindole-1*3(2h)-dione,DEOJDUHRJBKATO-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1,0.0,0.0619377419353
3273,#3610,S,2-(3'-methoxyphenyl) benzimidazole-4-carboxamide,NVVWVYYHTKCIAE-UHFFFAOYSA-N,COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1,0.0,0.0618901140988
3979,#4398,S,lintitript,ILNRQFBVVQUOLP-UHFFFAOYSA-N,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,0.0,0.0618252791464
2846,#3133,S,4*6-dideoxy-4-{[4*5*6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-d-lyxo-hexopyranosyl-(1->4)-alpha-d-threo-hexopyranosyl-(1->6)-alpha-l-threo-hexopyranose,FZLCJZILHGFQLM-LOKMWSOPSA-N,C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0618129596114
163,#176,S,acarbose,XUFXOAAUWZOOIT-JMPDRRIHSA-N,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0618129596114
2294,#2500,S,n-(2-acetamido)iminodiacetic acid,QZTKDVCDBIDYMD-UHFFFAOYSA-N,NC(=O)CN(CC(=O)O)CC(=O)O,0.0,0.061763536185
2479,#2711,S,nitrilotriacetic acid,MGFYIUFZLHCRTH-UHFFFAOYSA-N,O=C(O)CN(CC(=O)O)CC(=O)O,0.0,0.061763536185
2774,#3047,S,1-[n[(phenylmethoxy)carbonyl]-l-leucyl-4-[[n/n-[(phenylmethoxy)carbonyl]-/nl-leucyl]amino]-3-pyrrolidinone/n,GXENQLUSOCKXDN-ZONZVBGPSA-N,CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O,0.0,0.0617604441941
5509,#6035,S,(1r)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol,RRBRWAPWPGAJMA-QMMMGPOBSA-N,NC[C@H](O)c1cccc(C(F)(F)F)c1,0.0,0.0617180727422
2526,#2766,S,pmp-hydroxyisoxazole* pyridoxamine-5-phosphate-hydroxyisoxazole,PXWFNGNWQUPGPJ-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CNc2conc2O)c1O,0.0,0.0617042519152
4668,#5167,S,veliparib,JNAHVYVRKWKWKQ-CYBMUJFWSA-N,C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1,0.0,0.0616804175079
606,#656,S,clidinium,HOOSGZJRQIVJSZ-NNBUQUNQSA-N,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0.0,0.0616300553083
4551,#5048,S,(4s*5e*7z*10z*13z*16z*19z)-4-hydroxydocosa-5*7*10*13*16*19-hexaenoic acid,IFRKCNPQVIJFAQ-OAQYLSRUSA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O,0.0,0.0616097189486
3491,#3856,S,3*5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester,BCKARVLFIJPHQU-UHFFFAOYSA-N,CCOC(=O)c1c(C)n[nH]c1C,0.0,0.0615448914468
410,#442,S,lamotrigine,PYZRQGJRPPTADH-UHFFFAOYSA-N,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0.0,0.0615280605853
3063,#3369,S,(tert-butyloxycarbonyl)-alanyl-alanyl-amine,OAXZAMSRJZWMEV-NKWVEPMBSA-N,C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O,0.0,0.0615200474858
5617,#6144,S,n-(4-chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide,RQAQWBFHPMSXKR-UHFFFAOYSA-N,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,0.0,0.0614434927702
1817,#1970,S,maltotetraose,UYQJCPNSAVWAFU-KVXMBEGHSA-N,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0,0.0614116415381
859,#922,S,gatifloxacin,XUBOMFCQGDBHNK-UHFFFAOYSA-N,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,0.0613193027675
3983,#4402,S,lorcaserin,XTTZERNUQAFMOF-QMMMGPOBSA-N,C[C@H]1CNCCc2ccc(Cl)cc21,0.0,0.06124060601
4533,#5030,S,{3-[(5-chloro-1*3-benzothiazol-2-yl)methyl]-2*4-dioxo-3*4-dihydropyrimidin-1(2h)-yl}acetic acid,RQWICELTTDJODO-UHFFFAOYSA-N,O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O,0.0,0.0612400844693
903,#967,S,pentolinium,XSBSKEQEUFOSDD-UHFFFAOYSA-N,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0.0,0.0612209774554
6478,#7096,S,levobetaxolol,NWIUTZDMDHAVTP-KRWDZBQOSA-N,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,0.0,0.0611228905618
77,#87,S,betaxolol,NWIUTZDMDHAVTP-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0.0,0.0611228905618
1278,#1370,S,sulfamethazine,ASWVTGNCAZCNNR-UHFFFAOYSA-N,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,0.0610668584704
783,#837,S,norgestimate,KIQQMECNKUGGKA-GOMYTPFNSA-N,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,0.0,0.0610620304942
2840,#3125,S,3-aminosuccinimide,YDNMHDRXNOHCJH-UWTATZPHSA-N,N[C@@H]1CC(=O)NC1=O,0.0,0.0609992146492
943,#1008,S,pioglitazone,HYAFETHFCAUJAY-UHFFFAOYSA-N,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,0.0,0.0609741993248
6468,#7084,S,iopodic acid,YQNFBOJPTAXAKV-UHFFFAOYSA-N,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,0.0,0.06095540151
3257,#3592,S,4'-nitrophenyl-3i-thiolaminaritrioside,VWNONHZCCMYIGR-PQRLTTHHSA-N,O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)cc1,0.0,0.0609540678561
3584,#3965,S,aeruginosin 98-b,WZVRXEOKWMIDDV-FEUXNLHUSA-N,CC[C@H](C)[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@H]21,0.0,0.0609480179846
5646,#6174,S,(4s)-4-(2-naphthylmethyl)-d-glutamic acid,YDWIUFASTTZKNI-UONOGXRCSA-N,N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)O,0.0,0.0607726275921
3573,#3952,S,3-hydroxy-3-methyl-glutaric acid,NPOAOTPXWNWTSH-UHFFFAOYSA-N,CC(O)(CC(=O)O)CC(=O)O,0.0,0.0607136301696
1285,#1381,S,nitrazepam,KJONHKAYOJNZEC-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0.0,0.0607120767236
3727,#4125,S,latamoxef,JWCSIUVGFCSJCK-CAVRMKNVSA-N,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,0.0,0.0605656653643
3552,#3924,S,7-((carboxy(4-hydroxyphenyl)acetyl)amino)-7-methoxy-(3-((1-methyl-1h-tetrazol-5-yl)thio)methyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,JWCSIUVGFCSJCK-LIUKBUMOSA-N,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,0.0,0.0605656653643
2301,#2507,S,iodo-willardiine,AXXYLTBQIQBTES-BYPYZUCNSA-N,N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O,0.0,0.0605444572866
1791,#1942,S,acetone cyanohydrin,MWFMGBPGAXYFAR-UHFFFAOYSA-N,CC(C)(O)C#N,0.0,0.0605297572911
2783,#3058,S,thiamin phosphate,HZSAJDVWZRBGIF-UHFFFAOYSA-O,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0.0,0.0605095624924
2873,#3165,S,flavin-adenine dinucleotide-n5-isobutyl ketone,VVZGWZAMSAFRNS-UUVTYHGUSA-O,Cc1cc2c(cc1C)[n+](C(=O)C(C)C)c1c(=O)[nH]c(=O)nc-1n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0603814125061
5762,#6293,S,6-(difluoro-phosphono-methyl)-naphthalene-2-carboxylic acid,NKGNOWNPXBURRW-UHFFFAOYSA-N,O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1,0.0,0.0603700652719
6103,#6653,S,(5r)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1*3-thiazol-4(5h)-one,OJJBBNIYQKFZDK-SNVBAGLBSA-N,CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O,0.0,0.0603534057736
351,#374,S,dicloxacillin,YFAGHNZHGGCZAX-JKIFEVAISA-N,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.0603155195713
4977,#5487,S,(2z)-2-cyano-n-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide,RPILZQUCBKIPAZ-UHFFFAOYSA-N,CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1,0.0,0.0603126659989
1852,#2009,S,7*8-dihydro-7*7-dimethyl-6-hydroxypterin,JMLQSLXEUWNWFI-UHFFFAOYSA-N,CC1(C)Nc2nc(N)[nH]c(=O)c2NC1=O,0.0,0.0603082478046
1460,#1571,S,2-(trimethylammonium)ethyl thiol,VFUGTBZQGUVGEX-UHFFFAOYSA-O,C[N+](C)(C)CCS,0.0,0.0602872818708
1941,#2107,S,tolrestat,LUBHDINQXIHVLS-UHFFFAOYSA-N,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.0,0.0602201968431
6018,#6562,S,(4-ethylphenyl)sulfamic acid,HXARYYGNSVTEFC-UHFFFAOYSA-N,CCc1ccc(NS(=O)(=O)O)cc1,0.0,0.0602025650442
1294,#1390,S,pivmecillinam,NPGNOVNWUSPMDP-HLLBOEOZSA-N,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0.0,0.0601933859289
860,#923,S,rifampicin,JQXXHWHPUNPDRT-GHGVGPBWSA-N,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0601736530662
3034,#3339,S,(1s*2s)-1-amino-1-(1*3-thiazol-2-yl)propan-2-ol,QWDNYLFSFTUIKH-RFZPGFLSSA-N,C[C@@H](O)[C@@H](N)c1nccs1,0.0,0.0601451583207
2536,#2778,S,2-chlorophenol,ISPYQTSUDJAMAB-UHFFFAOYSA-N,Oc1ccccc1Cl,0.0,0.0600864440203
1586,#1709,S,3-chlorophenol,HORNXRXVQWOLPJ-UHFFFAOYSA-N,Oc1cccc(Cl)c1,0.0,0.0600864440203
6530,#7172,S,parachlorophenol,WXNZTHHGJRFXKQ-UHFFFAOYSA-N,Oc1ccc(Cl)cc1,0.0,0.0600864440203
944,#1009,S,tiludronate,DKJJVAGXPKPDRL-UHFFFAOYSA-N,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,0.0,0.0600452311337
691,#744,S,diflunisal,HUPFGZXOMWLGNK-UHFFFAOYSA-N,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,0.0,0.0600099340081
2279,#2483,S,isochorismic acid,QRKPDBWHNQBKDO-POYBYMJQSA-N,C=C(OC1=CC=C[C@H](C(=O)O)[C@H]1O)C(=O)O,0.0,0.0599772892892
5390,#5915,S,5-methyl-n-[4-(trifluoromethyl)phenyl][1*2*4]triazolo[1*5-a]pyrimidin-7-amine,LRHHXKBKRNNFRV-UHFFFAOYSA-N,Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1,0.0,0.0599711835384
3264,#3600,S,butylphosphonate,UOKRBSXOBUKDGE-UHFFFAOYSA-N,CCCCP(=O)(O)O,0.0,0.0598373189569
474,#510,S,fluphenazine,PLDUPXSUYLZYBN-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0598052032292
750,#804,S,ceforanide,SLAYUXIURFNXPG-CRAIPNDOSA-N,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,0.0,0.0597993023694
2697,#2960,S,4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide,FVFVVRPJERUECT-UHFFFAOYSA-N,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,0.0,0.0597631633282
1575,#1698,S,4-carbamoyl-1-beta-d-ribofuranosyl-imidazolium-5-olate-5'-phosphate,NTDZCJUPKJXMLU-BZKDHIKHSA-N,NC(=O)C1=C(O)N([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)CN1,0.0,0.059761594981
2272,#2475,S,n-[4-(2-{2-[3-(2-bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid,IYAWTDCWUJJPHZ-CYBMUJFWSA-N,O=C(CBr)NCCC(=O)N[C@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1,0.0,0.0597123578191
3490,#3855,S,(s)-3-(4-(2-carbazol-9-yl-ethoxy)-phenyl)-2-ethoxy-propionic acid,WUZIMDSVRIBNNI-DEOSSOPVSA-N,CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O,0.0,0.0596591979265
3560,#3932,S,aconitate ion,GTZCVFVGUGFEME-UHFFFAOYSA-N,O=C(O)/C=C(/CC(=O)O)C(=O)O,0.0,0.0596521236002
4529,#5026,S,n-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide,VZSMTBLDWPKVRW-UHFFFAOYSA-N,CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(=N)N)cc1,0.0,0.0596416853368
3836,#4242,S,s-[(2e)-3*7-dimethylocta-2*6-dienyl] trihydrogenthiodiphosphate,AKIXWSDUEPPMKM-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C\CS[P@](=O)(O)OP(=O)(O)O,0.0,0.0596403516829
2728,#2994,S,malate like intermediate,QFBHYOKSQPPXHZ-UWTATZPHSA-N,O=C(O)[C@H](O)C=C(O)O,0.0,0.059597145766
2517,#2756,S,2-(sec-butyl)thiazole,MHJSWOZJMPIGJQ-ZCFIWIBFSA-N,CC[C@@H](C)c1nccs1,0.0,0.0594838038087
3888,#4299,S,1-n-(4-sulfamoylphenyl-ethyl)-2*4*6-trimethylpyridinium,UXBCHTZINZNVRG-UHFFFAOYSA-N,Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0.0,0.0594269931316
888,#951,S,perhexiline,CYXKNKQEMFBLER-UHFFFAOYSA-N,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,0.0,0.0594265013933
2,#11,S,l-histidine,HNDVDQJCIGZPNO-YFKPBYRVSA-N,N[C@@H](Cc1cnc[nH]1)C(=O)O,0.0,0.0593864731491
1228,#1319,S,clortermine,HXCXASJHZQXCKK-UHFFFAOYSA-N,CC(C)(N)Cc1ccccc1Cl,0.0,0.0593141242862
1481,#1593,S,n-butyl isocyanide,LGFPDDKHVBSPBT-UHFFFAOYSA-N,C#[N+]CCCC,0.0,0.0592846684158
462,#498,S,butorphanol,IFKLAQQSCNILHL-QHAWAJNXSA-N,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,0.0,0.0592479407787
1313,#1409,S,isopropamide,JTPUMZTWMWIVPA-UHFFFAOYSA-O,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0.0,0.0591760054231
494,#534,S,dextropropoxyphene,XLMALTXPSGQGBX-GCJKJVERSA-N,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,0.0,0.0591167807579
4261,#4746,S,levopropoxyphene,XLMALTXPSGQGBX-PGRDOPGGSA-N,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,0.0,0.0591167807579
2139,#2325,S,1-(n-imidazolyl)-2-hydroxy-2-(2*3-dichlorophenyl)octane,WJBNLGBHMWNHRZ-KRWDZBQOSA-N,CCCCCC[C@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl,0.0,0.0591120421886
3173,#3492,S,biopterin,LHQIJBMDNUYRAM-AWFVSMACSA-N,C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1,0.0,0.0591051802039
1888,#2049,S,heparin disaccharide i-s,LRPGJWKAYQRIAQ-XKUCOZAXSA-N,O=C(O)C1=C[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](COS(=O)(=O)O)O[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H]2O)O1,0.0,0.0590701438487
5621,#6148,S,1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-nitro-1h-indole,FQCJFJRLZCIFHB-YNEHKIRRSA-N,O=[N+]([O-])c1ccc2c(ccn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1,0.0,0.0590316094458
2212,#2409,S,mercaptocarboxylate inhibitor,DUKDFMPUZRDWLT-AWEZNQCLSA-N,O=C(O)/C(=N\C(=O)[C@H](CS)CCc1ccccc1)c1ccc(Cn2cnnn2)s1,0.0,0.0588924214244
4749,#5249,S,1-(5-chloro-2*4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea,URQYPXQXSVUVRG-UHFFFAOYSA-N,COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl,0.0,0.0588840916753
5873,#6407,S,(2s)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2*3-dihydro-4h-chromen-4-one,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,0.0,0.058853469789
6421,#7019,S,toloxatone,MXUNKHLAEDCYJL-UHFFFAOYSA-N,Cc1cccc(N2CC(CO)OC2=O)c1,0.0,0.0587873719633
667,#720,S,loperamide,RDOIQAHITMMDAJ-UHFFFAOYSA-N,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0.0,0.0587820187211
6216,#6778,S,indoprofen,RJMIEHBSYVWVIN-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0.0,0.0586082935333
2019,#2191,S,bmsc-0013,YTYAKGJMNHDUDF-UPXOXWNWSA-N,COC(=O)NCCCCCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0585783496499
841,#903,S,mycophenolic acid,HPNSFSBZBAHARI-UHFFFAOYSA-N,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.0,0.0585444904864
876,#939,S,oxybutynin,XIQVNETUBQGFHX-UHFFFAOYSA-N,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0585059598088
5941,#6482,S,4-[(1s*2r*5s)-4*4*8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,BBZPJHFECDCNGT-BPUTZDHNSA-N,CC1=CC[C@H]2C[C@@H]1[C@H](c1ccc(O)cc1)OC2(C)C,0.0,0.0584301091731
2960,#3260,S,guanidine-3-propanol,JDXXTKLHHZMVIO-UHFFFAOYSA-N,N=C(N)NCCCO,0.0,0.0584279336035
3487,#3852,S,dipicolinic acid,WJJMNDUMQPNECX-UHFFFAOYSA-N,O=C(O)c1cccc(C(=O)O)n1,0.0,0.0584138222039
1454,#1565,S,quinolinic acid,GJAWHXHKYYXBSV-UHFFFAOYSA-N,O=C(O)c1cccnc1C(=O)O,0.0,0.0584138222039
752,#806,S,phenoxybenzamine,QZVCTJOXCFMACW-UHFFFAOYSA-N,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0.0,0.0583811551332
399,#431,S,fluorouracil,GHASVSINZRGABV-UHFFFAOYSA-N,O=c1[nH]cc(F)c(=O)[nH]1,0.0,0.0583562031388
2762,#3031,S,n-hydroxy-n-isopropyloxamic acid,QVIOSGUKMDGWNN-UHFFFAOYSA-N,CC(C)N(O)C(=O)C(=O)O,0.0,0.0582851469517
2465,#2697,S,ulapualide a,DIOFXPZEAVIPDB-NZCVAWOHSA-N,CO[C@@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](C)CC(=O)CCC[C@@H](O)CC(=O)O[C@H](C[C@@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)/C=C/N(C)CO)[C@H]1C,0.0,0.058179795742
3142,#3456,S,jaspisamide a,VMTDLKOWOZYTPX-GUEOYSIQSA-N,CO[C@H](C/C=C/N(C)CO)[C@H](C)C(=O)CC[C@@H](C)[C@@H](C[C@H]1OC(=O)C[C@H](O)C[C@@H](O)CC(=O)[C@@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC[C@@H]1C)OC,0.0,0.058179795742
2962,#3262,S,1-guanidinium-7-aminoheptane,SKGAVCHIFDRDTK-UHFFFAOYSA-N,NCCCCCCCNC(N)N,0.0,0.0581581518054
4562,#5059,S,1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine,MERNPSIIBFTCAI-UHFFFAOYSA-N,N=C(N)Nc1ccc(CC(=O)c2ccccc2)cc1,0.0,0.058146096766
5657,#6186,S,o-[2-(1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate,CYYIBMGIJWXZEP-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1,0.0,0.0581233613193
3720,#4118,S,tricarballylic acid,KQTIIICEAUMSDG-UHFFFAOYSA-N,O=C(O)CC(CC(=O)O)C(=O)O,0.0,0.0581114925444
2028,#2200,S,cytidine-5'-monophosphate-5-n-acetylneuraminic acid,TXCIAUNLDRJGJZ-XPVTVWDUSA-N,CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O[P@@](=O)(O)OC[C@@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2O)(C(=O)O)C[C@H]1O,0.0,0.0580861978233
2298,#2504,S,3'-deazo-thiamin diphosphate,NWZZJKMZTWGIFE-UHFFFAOYSA-O,Cc1cc(N)c(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)cn1,0.0,0.0580802708864
2100,#2280,S,peldesine,DOHVAKFYAHLCJP-UHFFFAOYSA-N,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,0.0,0.0579923465848
5632,#6159,S,n-[(cyclohexylamino)carbonyl]glycine,NVORCMBCUHQRDL-UHFFFAOYSA-N,O=C(O)CNC(=O)NC1CCCCC1,0.0,0.0579617992043
5183,#5702,S,(3r*5z*8s*9s*11e)-8*9*16-trihydroxy-14-methoxy-3-methyl-3*4*9*10-tetrahydro-1h-2-benzoxacyclotetradecine-1*7(8h)-dione,NEQZWEXWOFPKOT-DJCROIMJSA-N,COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@@H](C)OC2=O,0.0,0.0578583441675
3436,#3795,S,3-(3*4-dimethoxyphenyl)propionic acid,LHHKQWQTBCTDQM-UHFFFAOYSA-N,COc1ccc(CCC(=O)O)cc1OC,0.0,0.0578386150301
4055,#4485,S,gemcabene,SDMBRCRVFFHJKR-UHFFFAOYSA-N,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,0.0,0.0577963143587
100,#111,S,oxyphenonium,GFRUPHOKLBPHTQ-UHFFFAOYSA-N,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0577801093459
2711,#2975,S,1-(isopropylamino)-3-(1-naphthyloxy)-2-propanol,AQHHHDLHHXJYJD-CQSZACIVSA-N,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0.0,0.057772424072
424,#458,S,propranolol,AQHHHDLHHXJYJD-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2ccccc12,0.0,0.057772424072
3557,#3929,S,taurocholic acid,WBWWGRHZICKQGZ-GIHLXUJPSA-N,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O,0.0,0.0576996654272
1527,#1642,S,3*4-dihydroxycinnamic acid,QAIPRVGONGVQAS-UHFFFAOYSA-N,O=C(O)/C=C/c1ccc(O)c(O)c1,0.0,0.0576563440263
4001,#4421,S,bepotastine,YWGDOWXRIALTES-UHFFFAOYSA-N,O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,0.0,0.0575725622475
567,#613,S,rocuronium,YXRDKMPIGHSVRX-OOJCLDBCSA-N,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1,0.0,0.0575321689248
2225,#2424,S,4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1*2-a]pyrazine-6-carboxylic acid [1-(n-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide,DHTSUHWLPAEEQB-OALUTQOASA-N,N=C(NO)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1,0.0,0.057531196624
1833,#1987,S,2'-deoxyuridine,MXHRCPNRJAMMIM-BBVRLYRLSA-N,O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0.0,0.0574809573591
3996,#4416,S,cilansetron,NCNFDKWULDWJDS-OAHLLOKOSA-N,Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O,0.0,0.0574471615255
1146,#1235,S,stepronin,JNYSEDHQJCOWQU-UHFFFAOYSA-N,CC(SC(=O)c1cccs1)C(=O)NCC(=O)O,0.0,0.0574140585959
2223,#2422,S,alpha-d-glucopyranosyl-2-carboxylic acid amide,UKWLGCFJAVEFPE-QYESYBIKSA-N,NC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0573660098016
2978,#3280,S,1-deoxy-1-methoxycarbamido-beta-d-glucopyranose,IZZJOGWXTFEDLL-ZYNSJIGGSA-N,COC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0573443211615
918,#982,S,sibutramine,UNAANXDKBXWMLN-UHFFFAOYSA-N,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0.0,0.0573029853404
2285,#2491,S,2*3 -anhydro-quinic acid,VTEDVYGIJPLVFF-KZLJYQGOSA-N,O=C(O)[C@@]1(O)C=C[C@H](O)[C@@H](O)C1,0.0,0.0572998188436
360,#383,S,entacapone,JRURYQJSLYLRLN-UHFFFAOYSA-N,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.0,0.0572872273624
3423,#3781,S,inhibitor bea425,AHAVBKNGKPWROK-APXJNFJLSA-N,O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)OCc1ccccc1,0.0,0.0572084523737
5376,#5901,S,3-sulfooxy-1h-indole,BXFFHSIDQOFMLE-UHFFFAOYSA-N,O=S(=O)(O)Oc1c[nH]c2ccccc12,0.0,0.0570953562856
4952,#5459,S,n-hexanoyl-l-homoserine,BJLILZXVIKTHKQ-QMMMGPOBSA-N,CCCCCC(=O)N[C@@H](CCO)C(=O)O,0.0,0.0570843853056
1344,#1441,S,1'-deazo-thiamin diphosphate,JHNXLHRDUXBCJW-UHFFFAOYSA-O,Cc1ccc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,0.0570625588298
2618,#2872,S,4-deoxyglucarate,WZLURCXZSPTANB-BXXZVTAOSA-N,O=C(O)[C@H](O)C[C@@H](O)[C@@H](O)C(=O)O,0.0,0.0570314787328
2190,#2385,S,dinitrophenylene,WDCYWAQPCXBPJA-UHFFFAOYSA-N,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0.0,0.0570133030415
988,#1058,S,propafenone,JWHAUXFOSRPERK-UHFFFAOYSA-N,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0.0,0.0569917857647
834,#896,S,minocycline,DYKFCLLONBREIL-KVUCHLLUSA-N,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0.0,0.0569614879787
4082,#4521,S,as-3201,QCVNMNYRNIMDKV-QGZVFWFLSA-N,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,0.0,0.05694411695
2709,#2973,S,3-amino-alanine,PECYZEOJVXMISF-REOHCLBHSA-N,NC[C@H](N)C(=O)O,0.0,0.056916475296
705,#758,S,flupentixol,DTTVNHWDONBIKE-UHFFFAOYSA-N,OCCN1CCN(CCC=C2c3ccccc3SC3C=CC(C(F)(F)F)=CC23)CC1,0.0,0.0569134168327
444,#478,S,fluocinolone acetonide,FEBLZLNTKCEFIT-VSXGLTOVSA-N,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,0.0568648055196
139,#152,S,cycloserine,DYDCUQKUCUHJBH-UWTATZPHSA-N,N[C@@H]1CONC1=O,0.0,0.0568603985012
2485,#2719,S,6-carboxymethyluracil,NQAUNZZEYKWTHM-UHFFFAOYSA-N,O=C(O)Cc1cc(=O)[nH]c(=O)[nH]1,0.0,0.0567885972559
3477,#3841,S,4-(1-amino-1-carboxy-ethyl)-benzoic acid,DNCAZYRLRMTVSF-SNVBAGLBSA-N,C[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1,0.0,0.0567838363349
827,#889,S,edrophonium,VWLHWLSRQJQWRG-UHFFFAOYSA-O,CC[N+](C)(C)c1cccc(O)c1,0.0,0.0567551255226
3218,#3543,S,deacetoxycephalosporin-c,NNQIJOYQWYKBOW-VMAXQDLPSA-N,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@@H]2SC1,0.0,0.0567491091788
2598,#2847,S,u-pi-a-pi,JIAJERGOUFOENU-WEVDFKDHSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@H]2COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,0.0,0.0566599927843
3399,#3750,S,6-(adenosine tetraphosphate-methyl)-7*8-dihydropterin,ZKRKFZJAQKKHKL-MSLFWYFASA-N,Nc1nc2c(c(=O)[nH]1)N=C(CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]1O)CN2,0.0,0.0566525533795
99,#110,S,moxifloxacin,FABPRXSRWADJSP-MEDUHNTESA-N,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,0.0566452629864
2951,#3251,S,iso24,KGNSYMGWPCEFDZ-UHFFFAOYSA-N,CCc1ccc(NC(=O)P(=O)(O)O)cc1,0.0,0.0566298030317
5918,#6459,S,4-(acetylamino)-5-amino-3-hydroxybenzoic acid,CALDTVBHJMBRTM-UHFFFAOYSA-N,CC(=O)Nc1c(N)cc(C(=O)O)cc1O,0.0,0.0565876029432
5746,#6277,S,6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2h)-one,NOVPOXGMADEKPP-UHFFFAOYSA-N,O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]1,0.0,0.0565792433918
6095,#6644,S,(3s*6s)-3*6-bis(4-hydroxybenzyl)piperazine-2*5-dione,NGPCLOGFGKJCBP-HOTGVXAUSA-N,O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1,0.0,0.0565467737615
1844,#1999,S,4-(acetylamino)-3-amino benzoic acid,MJMLUICFHWSBQZ-UHFFFAOYSA-N,CC(=O)Nc1ccc(C(=O)O)cc1N,0.0,0.0565240085125
3420,#3777,S,n'-(pyrrolidino[2*1-b]isoindolin-4-on-8-yl)-n-(pyridin-2-yl)urea,KLVYMYQTRZCMLE-CYBMUJFWSA-N,O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O,0.0,0.0565235763788
352,#375,S,nabilone,GECBBEABIDMGGL-RTBURBONSA-N,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,0.0,0.0565107278526
6204,#6764,S,luliconazole,YTAOBBFIOAEMLL-ZDUSSCGKSA-N,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,0.0,0.0564945191145
2569,#2817,S,{[7-(difluoro-phosphono-methyl)-naphthalen-2-yl]-difluoro-methyl}-phosphonic acid,VHKBLEYUHBIBNR-UHFFFAOYSA-N,O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1,0.0,0.0564795099199
2136,#2321,S,decylamine-n*n-dimethyl-n-oxide,ZRKZFNZPJKEWPC-UHFFFAOYSA-N,CCCCCCCCCC[N+](C)(C)[O-],0.0,0.0564688295126
3580,#3960,S,3-deazacytidine,OGADSZTVCUXSOK-BEYHFKMWSA-N,Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)c1,0.0,0.0564505755901
1440,#1547,S,dihydroxyacetone,RXKJFZQQPQGTFL-UHFFFAOYSA-N,O=C(CO)CO,0.0,0.056430593133
1231,#1322,S,5alpha-androstane-3alpha*17beta-diol,CBMYJHIOYJEBSB-KHOSGYARSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.0563478805125
3207,#3531,S,5-alpha-androstane-3-beta*17-alpha-diol,CBMYJHIOYJEBSB-MFXFBURESA-N,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O,0.0,0.0563478805125
3169,#3488,S,5-alpha-androstane-3-beta*17beta-diol,CBMYJHIOYJEBSB-YSZCXEEOSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.0563478805125
1227,#1318,S,4-androstenediol,BTTWKVFKBPAFDK-LOVVWNRFSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,0.0563478805125
1577,#1700,S,ru78262,BYNSFVCWJXZPOW-UHFFFAOYSA-N,O=Cc1ccccc1OP(=O)(O)O,0.0,0.0563467331231
68,#77,S,cevimeline,WUTYZMFRCNBCHQ-LHIURRSHSA-N,CC1O[C@@]2(CS1)CN1CCC2CC1,0.0,0.0562683306634
782,#836,S,hydrocodone,LLPOLZWFYMWNKH-CMKMFDCUSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0562020651996
1528,#1643,S,2-methylpentane-1*2*4-triol,OMXLSJPESIOAGG-NTSWFWBYSA-N,C[C@H](O)C[C@@](C)(O)CO,0.0,0.0561976879835
1398,#1501,S,reduced threonine,MUVQIIBPDFTEKM-IUYQGCFVSA-N,C[C@H](O)[C@H](N)CO,0.0,0.0561976879835
4493,#4988,S,3*5-dimethyl-1-phenyl-1h-pyrazole-4-carboxylic acid ethyl ester,BUIZDUYEIRRDAV-UHFFFAOYSA-N,CCOC(=O)c1c(C)nn(-c2ccccc2)c1C,0.0,0.0561906471848
2822,#3106,S,1*2*3*4-tetrahydro-isoquinoline-7-sulfonic acid amide,UGLLZXSYRBMNOS-UHFFFAOYSA-N,NS(=O)(=O)c1ccc2c(c1)CNCC2,0.0,0.0561822094023
3404,#3757,S,valpromide,OMOMUFTZPTXCHP-UHFFFAOYSA-N,CCCC(CCC)C(N)=O,0.0,0.0561613328755
1656,#1786,S,1-hexadecylsulfonyl fluoride,QIVFMUVBIHIZAM-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCS(=O)(=O)F,0.0,0.0561604723334
635,#688,S,dicyclomine,CURUTKGFNZGFSE-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0.0,0.0561139434576
124,#136,S,mesalazine,KBOPZPXVLCULAV-UHFFFAOYSA-N,Nc1ccc(O)c(C(=O)O)c1,0.0,0.0560919754207
113,#125,S,aminosalicylic acid,WUBBRNOQWQTFEX-UHFFFAOYSA-N,Nc1ccc(C(=O)O)c(O)c1,0.0,0.0560919754207
2966,#3267,S,3-hydroxyanthranilic acid,WJXSWCUQABXPFS-UHFFFAOYSA-N,Nc1c(O)cccc1C(=O)O,0.0,0.0560919754207
2726,#2991,S,3-[(1-amino-2-carboxy-ethyl)-hydroxy-phosphinoyl]-2-methyl-propionic acid,NJOTXUMMTTYQMQ-WHFBIAKZSA-N,C[C@@H](C[P@](=O)(O)[C@H](N)CC(=O)O)C(=O)O,0.0,0.0560481920838
2899,#3192,S,(4r)-2-methylpentane-2*4-diol,SVTBMSDMJJWYQN-YFKPBYRVSA-N,C[C@H](O)CC(C)(C)O,0.0,0.0560448244214
3865,#4274,S,(s)-hydroxy(phenyl)acetonitrile,NNICRUQPODTGRU-MRVPVSSYSA-N,N#C[C@@H](O)c1ccccc1,0.0,0.0560448244214
21,#30,S,xanthophyll,KBPHJBAIARWVSC-UHFFFAOYSA-N,CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C,0.0,0.0560325756669
5714,#6245,S,4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile,CQEFAUFOQSCRMZ-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=N2,0.0,0.0559963695705
3106,#3413,S,5-bromothienyldeoxyuridine,IGUZFFOBAZCVRK-VAOFZXAKSA-N,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Br)s1,0.0,0.0559889934957
498,#538,S,dyphylline,KSCFJBIXMNOVSH-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0.0,0.0559812486172
3242,#3574,S,2-amino-4h-1*3-benzoxathiin-4-ol,DVFUKUONLVBBEH-YUMQZZPRSA-N,N[C@H]1Oc2ccccc2[C@@H](O)S1,0.0,0.0559685342014
1277,#1369,S,sulfamerazine,QPPBRPIAZZHUNT-UHFFFAOYSA-N,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,0.0559303537011
2104,#2285,S,2'-deoxycytidine-2'-deoxyadenosine-3'*5'-monophosphate,LYWWDKIADIGKTH-NJTCAMEISA-N,Nc1ccn([C@@H]2C[C@H](O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@H]3O)[C@@H](CO)O2)c(=O)n1,0.0,0.0559119656682
699,#752,S,dorzolamide,IAVUPMFITXYVAF-XPUUQOCRSA-N,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0558552592993
3694,#4089,S,2*4-dinitrophenol,UFBJCMHMOXMLKC-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.0,0.0558128841221
2463,#2695,S,4-(2*5-dichloro-thiophen-3-yl)-pyrimidin-2-ylamine,PAPYICJQRHSQGK-UHFFFAOYSA-N,Nc1nccc(-c2cc(Cl)sc2Cl)n1,0.0,0.0558074079454
6083,#6632,S,3-(2-amino-6-benzoylquinazolin-3(4h)-yl)-n-cyclohexyl-n-methylpropanamide,KTRFBFMYAJOXLG-UHFFFAOYSA-N,CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2NC1=N)C1CCCCC1,0.0,0.0557983405888
4800,#5300,S,naphthalen-2-yl-3-alanine,OFYAYGJCPXRNBL-LBPRGKRZSA-N,N[C@@H](Cc1cccc2ccccc12)C(=O)O,0.0,0.0557829812169
1433,#1540,S,beta-(2-naphthyl)-alanine,JPZXHKDZASGCLU-LBPRGKRZSA-N,N[C@@H](Cc1ccc2ccccc2c1)C(=O)O,0.0,0.0557829812169
684,#737,S,levorphanol,JAQUASYNZVUNQP-USXIJHARSA-N,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0,0.055733371526
2489,#2725,S,4-piperidino-piperidine,QDVBKXJMLILLLB-UHFFFAOYSA-N,C1CCN(C2CCNCC2)CC1,0.0,0.0557029284537
4090,#4535,S,cep-1347,WMBUVOLZSWTKMP-KQFGJPIXSA-N,CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@@H]1C[C@H](C(=O)OOC)[C@]5(C)O1)CNC3=O,0.0,0.055702034384
1866,#2025,S,5-hydroxyamino-3-methyl-pyrrolidine-2-carboxylic acid,PEFGUPQPFCDBPY-LMVFSUKVSA-N,C[C@H]1C[C@@H](NO)N[C@@H]1C(=O)O,0.0,0.0556915812194
1506,#1621,S,5-(hydroxy-methyl-amino)-3-methyl-pyrrolidine-2-carboxylic acid,PGYJBAGGGAUHGV-JKUQZMGJSA-N,C[C@H]1C[C@@H](N(C)O)N[C@@H]1C(=O)O,0.0,0.0556915812194
17,#26,S,l-serine,MTCFGRXMJLQNBG-REOHCLBHSA-N,N[C@@H](CO)C(=O)O,0.0,0.0556835196912
3425,#3783,S,l-homoserine,UKAUYVFTDYCKQA-VKHMYHEASA-N,N[C@@H](CCO)C(=O)O,0.0,0.0556835196912
1692,#1825,S,aminooxyacetic acid,NQRKYASMKDDGHT-UHFFFAOYSA-N,NOCC(=O)O,0.0,0.0556835196912
3210,#3534,S,d-serine,MTCFGRXMJLQNBG-UWTATZPHSA-N,N[C@H](CO)C(=O)O,0.0,0.0556835196912
40,#49,S,l-threonine,AYFVYJQAPQTCCC-GBXIJSLDSA-N,C[C@@H](O)[C@H](N)C(=O)O,0.0,0.0556835196912
3012,#3317,S,d-threonine,AYFVYJQAPQTCCC-PWNYCUMCSA-N,C[C@@H](O)[C@@H](N)C(=O)O,0.0,0.0556835196912
4929,#5435,S,2-(4-hydroxybiphenyl-3-yl)-4-methyl-1h-isoindole-1*3(2h)-dione,ROMNEYAQUBNRLR-UHFFFAOYSA-N,Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O,0.0,0.0556414350867
4824,#5324,S,(2s)-2-amino-1-(5-tert-butyl-1*3*4-oxadiazol-2-yl)propan-1-one,PVDZDTVFUVTTDU-YFKPBYRVSA-N,C[C@H](N)C(=O)c1nnc(C(C)(C)C)o1,0.0,0.055591057986
3452,#3813,S,dihydro-acarbose,CUAQESWNTOXZJZ-OCVIJKKMSA-N,C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.055473074317
1400,#1503,S,isocitric acid,ODBLHEXUDAPZAU-OKKQSCSOSA-N,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O,0.0,0.0554722286761
1038,#1110,S,levodopa,WTDRDQBEARUVNC-LURJTMIESA-N,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0.0,0.055451516062
5364,#5888,S,(2e)-3-(3*4-dihydroxyphenyl)-2-iminopropanoic acid,VFINRVRRNHRWEQ-UHFFFAOYSA-N,N=C(Cc1ccc(O)c(O)c1)C(=O)O,0.0,0.055451516062
3454,#3815,S,(2r)-amino(3*5-dihydroxyphenyl)acetic acid,HOOWCUZPEFNHDT-ZETCQYMHSA-N,N[C@H](C(=O)O)c1cc(O)cc(O)c1,0.0,0.055451516062
1643,#1773,S,4-amino-5-hydroxymethyl-2-methylpyrimidine,VUTBELPREDJDDH-UHFFFAOYSA-N,Cc1ncc(CO)c(N)n1,0.0,0.0554364845157
1737,#1874,S,4-hydroxy-3-methoxybenzoate,WKOLLVMJNQIZCI-UHFFFAOYSA-N,COc1cc(C(=O)O)ccc1O,0.0,0.0553958751261
1300,#1396,S,hydroxychloroquine,XXSMGPRMXLTPCZ-UHFFFAOYSA-N,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0,0.0553279966116
1939,#2105,S,nor-n-omega-hydroxy-l-arginine,KOBHCUDVWOTEKO-VKHMYHEASA-N,N=C(NO)NCC[C@H](N)C(=O)O,0.0,0.055315811187
6433,#7031,S,imidafenacin,SQKXYSGRELMAAU-UHFFFAOYSA-N,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,0.0,0.0552673302591
1079,#1155,S,sulfacytine,SIBQAECNSSQUOD-UHFFFAOYSA-N,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,0.0,0.0552631057799
1255,#1346,S,chlorphentermine,ZCKAMNXUHHNZLN-UHFFFAOYSA-N,CC(C)(N)Cc1ccc(Cl)cc1,0.0,0.0552504993975
3010,#3315,S,4-sulfonamide-[1-(4-aminobutane)]benzamide,ZDYFRIZTYRFPJC-UHFFFAOYSA-N,NCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1,0.0,0.0552357882261
5515,#6041,S,n-phenyl-1h-pyrazole-3-carboxamide,WMZYZYFPPQOFKY-UHFFFAOYSA-N,O=C(Nc1ccccc1)c1cc[nH]n1,0.0,0.0552294105291
2119,#2304,S,2'-deoxycytidine,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0.0,0.0552275553346
1925,#2089,S,2-amino-3-(diethoxy-phosphoryloxy)-propionic acid,MOFCKRBDMJNCOC-ZCFIWIBFSA-N,CCOP(=O)(OCC)OC[C@@H](N)C(=O)O,0.0,0.0551366023719
2224,#2423,S,4-o-methyl-beta-d-glucuronic acid,WGLLPAPKWFDHHV-RLZVPWTLSA-N,CO[C@@H]1[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0551022924483
6017,#6561,S,n-(5-isopropyl-thiazol-2-yl)-2-pyridin-3-yl-acetamide,WQZOOPQQADNJEG-UHFFFAOYSA-N,CC(C)c1cnc(NC(=O)Cc2cccnc2)s1,0.0,0.0550866313279
354,#377,S,altretamine,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0.0,0.055074095726
2060,#2234,S,diethylcarbamodithioic acid,LMBWSYZSUOEYSN-UHFFFAOYSA-N,CCN(CC)C(=S)S,0.0,0.0550672598183
5191,#5710,S,(3asr*4rs*8asr*8brs)-4-(2-(4-fluorobenzyl)-1*3-dioxodeacahydropyrrolo[3*4-a] pyrrolizin-4-yl)benzamidine,GJYCQHGTXMVIBG-MUGJNUQGSA-N,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1,0.0,0.055051010102
577,#624,S,hetacillin,DXVUYOAEDJXBPY-NFFDBFGFSA-N,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,0.0,0.0550427772105
1282,#1375,S,quazepam,IKMPWMZBZSAONZ-UHFFFAOYSA-N,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,0.0,0.0549443624914
919,#983,S,levocabastine,ZCGOMHNNNFPNMX-KYTRFIICSA-N,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,0.0,0.0548737384379
2635,#2893,S,(4'-{[allyl(methyl)amino]methyl}-1*1'-biphenyl-4-yl)(4-bromophenyl)methanone,YATCZCSDJCQNAL-UHFFFAOYSA-N,C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1,0.0,0.0548657402396
5368,#5892,S,1-(4-iodobenzoyl)-5-methoxy-2-methyl indole-3-acetic acid,CXBFZYKAVCAPSV-UHFFFAOYSA-N,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(I)cc1,0.0,0.0548640675843
3442,#3801,S,4-nitrophenyl phosphate,XZKIHKMTEMTJQX-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,0.0,0.0548511743546
1453,#1562,S,i-5,ONVZFCHLOZUXRP-UHFFFAOYSA-N,O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1,0.0,0.0548352338374
632,#684,S,fenoldopam,TVURRHSHRRELCG-UHFFFAOYSA-N,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0.0,0.0548191964626
571,#618,S,pralidoxime,JBKPUQTUERUYQE-UHFFFAOYSA-O,C[n+]1ccccc1/C=N/O,0.0,0.0547821260989
4900,#5404,S,n-[4-(aminosulfonyl)phenyl]-2-mercaptobenzamide,MRLVIVXGUGNENL-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1,0.0,0.0547743812203
1407,#1511,S,[3-(dodecanoylamino)propyl](hydroxy)dimethylammonium,JNGWKQJZIUZUPR-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-],0.0,0.0547623708844
6089,#6638,S,n-[(1s)-2-{[(1r)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide,MQWUTQCRGGBPBT-WIOPSUGQSA-N,C[C@@](C#N)(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1,0.0,0.054628033191
4913,#5418,S,2-[1-(4-chloro-phenyl)-ethyl]-4*6-dinitro-phenol,MOZUMFSUQQHSCO-MRVPVSSYSA-N,C[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,0.054587226361
3426,#3784,S,chitotriose,WZZVUHWLNMNWLW-WNRCWLGZSA-N,CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O,0.0,0.0545651726425
1007,#1077,S,rifapentine,WDZCUPBHRAEYDL-HJTBMZGUSA-N,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0544982403517
4369,#4862,S,(2r)-2-benzyl-3-nitropropanoic acid,GCXOTBPCUQHSAO-SECBINFHSA-N,O=C(O)[C@H](Cc1ccccc1)C[N+](=O)[O-],0.0,0.0544825643301
814,#875,S,gabapentin,UGJMXCAKCUNAIE-UHFFFAOYSA-N,NCC1(CC(=O)O)CCCCC1,0.0,0.054442640394
659,#712,S,fosfomycin,YMDXZJFXQJVXBF-STHAYSLISA-N,C[C@@H]1O[C@@H]1P(=O)(O)O,0.0,0.0544305369258
2587,#2835,S,phosphonoacetaldehyde,YEMKIGUKNDOZEG-UHFFFAOYSA-N,O=CCP(=O)(O)O,0.0,0.0543503910303
1096,#1174,S,pancuronium,GVEAYVLWDAFXET-XGHATYIMSA-N,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,0.0,0.054328635335
3949,#4367,S,rapacuronium,HTIKWNNIPGXLGM-YLINKJIISA-N,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,0.0,0.054328635335
1098,#1176,S,vecuronium,BGSZAXLLHYERSY-XQIGCQGXSA-N,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,0.0,0.054328635335
3007,#3312,S,n-phenylthiourea,FULZLIGZKMKICU-UHFFFAOYSA-N,NC(=S)Nc1ccccc1,0.0,0.0543173775077
3455,#3816,S,7*10*13-tri(carboxymethyl)-5*15-dioxo-4*7*10*13*16-pentaaza-1*19-dithianonadecane,MRDWXQKAAKNXSP-UHFFFAOYSA-N,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCS)CCN(CC(=O)O)CC(=O)NCCS,0.0,0.0542645417154
634,#686,S,alfentanil,IDBPHNDTYPBSNI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,0.0,0.0542623922229
2696,#2959,S,ru78300,CGEZBCISRKFHLZ-UHFFFAOYSA-N,COc1cccc(C=O)c1OP(=O)(O)O,0.0,0.0542604699731
4157,#4615,S,tapentadol,KWTWDQCKEHXFFR-SMDDNHRTSA-N,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,0.0,0.0542016476393
5884,#6418,S,(6e*11e)-heptadeca-6*11-diene-9*9-diylbis(phosphonic acid),PFKBXXKNHWTTCS-UHFFFAOYSA-N,CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O,0.0,0.0542004294693
5936,#6477,S,syringate,ZMXJAEGJWHJMGX-UHFFFAOYSA-N,COC(=O)c1cc(OC)c(O)c(OC)c1,0.0,0.0541880987585
3768,#4169,S,acetophenone,KWOLFJPFCHCOCG-UHFFFAOYSA-N,CC(=O)c1ccccc1,0.0,0.0541823580861
620,#671,S,aciclovir,MKUXAQIIEYXACX-UHFFFAOYSA-N,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,0.0,0.0541697330773
2291,#2497,S,d-2-keto-3-deoxygalactonate,YGMNHEPVTNXLLS-YUPRTTJUSA-N,O=C(O)[C@@H](O)C[C@H](O)[C@@H](O)CO,0.0,0.054072290659
678,#731,S,levamisole,HLFSDGLLUJUHTE-SNVBAGLBSA-N,c1ccc([C@H]2CN3CCSC3=N2)cc1,0.0,0.0540378130972
3846,#4253,S,isopentenyl pyrophosphate,NUHSROFQTUXZQQ-UHFFFAOYSA-N,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0540239922702
4719,#5218,S,9-benzyl-2*3*4*9-tetrahydro-1h-carbazole-8-carboxylic acid,VDOXYKGIKBUISK-UHFFFAOYSA-N,O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0,0.0539708957076
4498,#4993,S,2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-n*n-diethylacetamide,JNWQLOFSMUGRNY-UHFFFAOYSA-N,CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1,0.0,0.0539084561169
4740,#5240,S,5-(2-chloro-4-nitrophenyl)-2-furoic acid,HDIHNBCCQWMVBW-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1,0.0,0.0538741648197
2501,#2737,S,zebularine,RPQZTTQVRYEKCR-WCTZXXKLSA-N,O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0538616590202
5135,#5651,S,n-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide,XNIXPLIQGKQSIE-UHFFFAOYSA-N,O=C(CCCS)NC1CCN(Cc2ccccc2)CC1,0.0,0.0538333728909
333,#356,S,enoxacin,IDYZIJYBMGIQMJ-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.0,0.0538102053106
6080,#6629,S,1-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-4-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazine,ZOSSOFIFNGGDKG-UHFFFAOYSA-N,O=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCN(CC2CCN(c3ccncc3)CC2)CC1,0.0,0.0538034662604
2116,#2300,S,abequose,KYPWIZMAJMNPMJ-FSIIMWSLSA-N,C[C@@H]1O[C@H](O)[C@@H](O)C[C@H]1O,0.0,0.053783018142
1495,#1608,S,4*6-dideoxyglucose,BJBURJZEESAQPG-JGWLITMVSA-N,C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1,0.0,0.053783018142
2626,#2881,S,2'-deoxyadenosine 5'-triphosphate,SUYVUBYJARFZHO-DSYKOEDSSA-N,Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1,0.0,0.0537711419165
10,#19,S,vitamin c,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0.0,0.0537400692701
2933,#3227,S,glucarate,DSLZVSRJTYRBFB-ZNIBRBMXSA-N,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,0.0,0.0536391586065
714,#768,S,pemirolast,HIANJWSAHKJQTH-UHFFFAOYSA-N,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,0.0,0.0534162260592
3157,#3473,S,meta-nitro-tyrosine,FBTSQILOGYXGMD-LURJTMIESA-N,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,0.0,0.0534048713744
2414,#2640,S,oxitriptan,LDCYZAJDBXYCGN-VIFPVBQESA-N,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0.0,0.0533737502992
538,#583,S,ergotamine,XCGSFFUVFURLIX-VFGNJEKYSA-N,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.053358849138
254,#274,S,oxyphencyclimine,DUDKAZCAISNGQN-UHFFFAOYSA-N,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0532884672284
1357,#1456,S,uridine-5'-diphosphate-n-acetylmuramoyl-l-alanine,NTMMCWJNQNKACG-RXHIUOCHSA-N,CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)O)[C@@H](O)[C@H](CO)O[C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,0.0,0.0532266311347
1880,#2041,S,uridine-5'-diphosphate-n-acetylmuramoyl-l-alanine-d-glutamate,OJZCATPXPWFLHF-OVXNVHGFSA-N,CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H](CO)O[C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,0.0,0.0532266311347
5999,#6543,S,2-(hydrazinocarbonyl)-3-phenyl-1h-indole-5-sulfonamide,PPDLAUCFAOODER-UHFFFAOYSA-N,NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1,0.0,0.0532028824091
1608,#1733,S,3*6-anhydro-d-galactose-2-sulfate,BBGPRYFPTZDJIZ-HGVZOGFYSA-N,O=S(=O)(O)O[C@H]1[C@H](O)O[C@H]2CO[C@@H]1[C@H]2O,0.0,0.0531693100929
4353,#4846,S,(2s)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1*3-oxazol-4-yl]methyl}-1h-indol-5-yl)-2-ethoxypropanoic acid,PAWOPJKHTZCKMT-QFIPXVFZSA-N,CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O,0.0,0.0531613789499
1221,#1312,S,tenocyclidine,JUZZEWSCNBCFRL-UHFFFAOYSA-N,c1csc(C2(N3CCCCC3)CCCCC2)c1,0.0,0.0531130135059
2287,#2493,S,3-phenyl-1*2-propandiol,JHWQMXKQJVAWKI-VIFPVBQESA-N,OC[C@@H](O)Cc1ccccc1,0.0,0.0531110316515
3754,#4154,S,puromycin aminonucleoside-5'-monophosphate,BFPIKGKMRKBBBF-GRIPGOBMSA-N,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O,0.0,0.0531025826931
4594,#5091,S,(3r)-4-[(3r)-3-amino-4-(2*4*5-trifluorophenyl)butanoyl]-3-methyl-1*4-diazepan-2-one,SWKGZJAAGSVROJ-MWLCHTKSSA-N,C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,0.0,0.0530982613564
905,#969,S,ouabain,LPMXVESGRSUGHW-HBYQJFLCSA-N,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0530935414135
4609,#5106,S,5'-fluoro-2'*5'-dideoxyadenosine,QKUCDAPGYBWICH-RRKCRQDMSA-N,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CF)O1,0.0,0.053075183183
630,#682,S,gentamicin,CEAZRRDELHUEMR-UHFFFAOYSA-N,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,0.0,0.0530318841338
733,#787,S,tiagabine,PBJUNZJWGZTSKL-MRXNPFEDSA-N,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,0.0,0.0530263744295
5420,#5945,S,l-alanyl-n-[(1s*2r)-1-benzyl-2-hydroxypropyl]-l-alaninamide,CPAOOGAUUDSJCS-FMSGJZPZSA-N,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O,0.0,0.052996430546
985,#1055,S,podofilox,YJGVMLPVUAXIQN-KJYZGMDISA-N,COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,0.0,0.0529828481376
2887,#3179,S,3-deoxy-d-manno-oct-2-ulosonic acid,NNLZBVFSCVTSLA-JDSYOCTRSA-N,O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)CO)O1,0.0,0.0529528222978
3303,#3645,S,[pterin-6-yl methanyl]-phosphonophosphate,AMDUVUKDRBIVAH-UHFFFAOYSA-N,Nc1nc2ncc(CO[P@@](=O)(O)OP(=O)(O)O)nc2c(=O)[nH]1,0.0,0.0529402755201
2820,#3104,S,bms184394,AYAJZQYENGWICE-QHCPKHFHSA-N,CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,0.0,0.0529130287468
1792,#1943,S,6-(1*1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-2*3-dihydro-7h-furo[3*2-g]chromen-7-one,JCDLLLXYAICSQV-INIZCTEOSA-N,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,0.0,0.0528903007507
3238,#3568,S,4-hydroxy-aconitate ion,WUUVSJBKHXDKBS-BYPYZUCNSA-N,O=C(O)/C=C(\C(=O)O)[C@H](O)C(=O)O,0.0,0.0528860092163
3136,#3447,S,y-700,AETHRPHBGJAIBT-UHFFFAOYSA-N,CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N,0.0,0.0528772100806
2305,#2512,S,phosphonoacetic acid,XUYJLQHKOGNDPB-UHFFFAOYSA-N,O=C(O)CP(=O)(O)O,0.0,0.0528318807483
4993,#5503,S,bis-1*2-{[(z)-2-carboxy-2-methyl-1*3-dioxane]-5-yloxycarbamoyl}-ethane,HAVIIPIIAVTNFO-YBHVHWSKSA-N,C[C@]1(C(=O)O)OC[C@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)O)OC2)CO1,0.0,0.0528280586004
4938,#5445,S,3-carboxy-4-methyl-5-propyl-2-furanpropionic,WMCQWXZMVIETAO-UHFFFAOYSA-N,CCCc1oc(CCC(=O)O)c(C(=O)O)c1C,0.0,0.0527600049973
3883,#4293,S,guanosine-2'*3'-o-methylidenephosphonate,GKAPYWCOOQBBHV-KXSYMAMXSA-N,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@H](P(=O)(O)O)O[C@H]43)c2[nH]1,0.0,0.0527307987213
3269,#3605,S,2*6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-3h-quinazolin-4-one,FDIXHXDLCOSDFY-UHFFFAOYSA-N,CN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,0.0,0.0526849068701
528,#573,S,pentosan polysulfate,FCCNSUIJIOOXEZ-SJYYZXOBSA-N,O=S(=O)(O)O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O,0.0,0.0525882057846
1110,#1190,S,penbutolol,KQXKVJAGOJTNJS-HNNXBMFYSA-N,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,0.0,0.0525703988969
2543,#2785,S,2-carboxypropyl-coenzyme a,YLEVKEKTOJAHCY-KDBHINKISA-N,C[C@@H](CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)C(=O)O,0.0,0.0525594055653
3771,#4172,S,2-ethoxyethyl (2s*3s)-4-((s)-2-benzyl-3-oxo-4-((3ar*8r*8as)-2-oxo-3*3a*8*8a-tetrahydro-2h-indeno[1*2-d]oxazol-8-yl)-2*3-dihydro-1h-pyrrol-2-yl)-3-hydroxy-1-phenylbutan-2-ylcarbamate,CGBRFCVAMLJVEA-ZGURCIGKSA-N,CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@H]2c3ccccc3[C@H]3NC(=O)O[C@H]32)C1=O,0.0,0.0525581948459
6486,#7116,S,avobenzone,XNEFYCZVKIDDMS-UHFFFAOYSA-N,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0.0,0.0525356903672
1448,#1557,S,4-imino-5-methidyl-2-methylpyrimidine,AXFPKNUSOMMYRV-UHFFFAOYSA-N,C=C1C=NC(C)=NC1=N,0.0,0.052530515939
469,#505,S,demeclocycline,FMTDIUIBLCQGJB-SEYHBJAFSA-N,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,0.0,0.0524972602725
6324,#6890,S,chlortetracycline,GARWYRQSIXXKFM-XRNKAMNCSA-N,CN(C)[C@@H]1C(O)=C(C([NH])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.0524972602725
320,#342,S,clomocycline,GJGDLRSSCNAKGL-KMVLDZISSA-N,CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.0524972602725
2297,#2503,S,2-acetamido-2-deoxy-d-glucono-1*5-lactone,NELQYZRSPDCGRQ-DBRKOABJSA-N,CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0524747371674
5553,#6079,S,5-chloro-n-(2-(4-(2-oxopyridin-1(2h)-yl)benzamido)ethyl)thiophene-2-carboxamide,UCKHUNHXYMAFQM-UHFFFAOYSA-N,O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,0.0,0.0524683557451
1249,#1340,S,rolicyclidine,FYOWWXMGDATDQY-UHFFFAOYSA-N,c1ccc(C2(N3CCCC3)CCCCC2)cc1,0.0,0.052463106811
3343,#3688,S,apstatin,YVUUZAPYLPWFHE-HXFGRODQSA-N,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O,0.0,0.0524561144412
1370,#1469,S,p-cresol,IWDCLRJOBJJRNH-UHFFFAOYSA-N,Cc1ccc(O)cc1,0.0,0.0524289943278
3308,#3650,S,3*4-dimethylphenol,YCOXTKKNXUZSKD-UHFFFAOYSA-N,Cc1ccc(O)cc1C,0.0,0.0524289943278
2449,#2680,S,4-iodophenol,VSMDINRNYYEDRN-UHFFFAOYSA-N,Oc1ccc(I)cc1,0.0,0.0524289943278
1441,#1548,S,m-cresol,RLSSMJSEOOYNOY-UHFFFAOYSA-N,Cc1cccc(O)c1,0.0,0.0524289943278
3386,#3736,S,indole-3-glycerol phosphate,NQEQTYPJSIEPHW-MNOVXSKESA-N,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,0.0,0.0524253360927
2170,#2360,S,6-hydroxy-flavin-adenine dinucleotide,BJSUUWFQAMLNKU-OTUUNQSTSA-N,Cc1cc2c(nc3c(=O)[nH]c(=O)nc-3n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)c(O)c1C,0.0,0.0524031892419
5594,#6121,S,2-((3'-tertbutyl-4'-hydroxyphenyl)azo)benzoic acid,RLAQYNIYEMUFPA-UHFFFAOYSA-N,CC(C)(C)c1cc(/N=N/c2ccccc2C(=O)O)ccc1O,0.0,0.0523737929761
5616,#6143,S,(2s)-4-(2*5-difluorophenyl)-n-methyl-2-phenyl-n-piperidin-4-yl-2*5-dihydro-1h-pyrrole-1-carboxamide,NKLVBHMAIMEVEH-QFIPXVFZSA-N,CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1,0.0,0.0523328632116
1355,#1453,S,propyl acetate,YKYONYBAUNKHLG-UHFFFAOYSA-N,CCCOC(C)=O,0.0,0.0522832125425
2550,#2793,S,acetylcholine,OIPILFWXSMYKGL-UHFFFAOYSA-N,CC(=O)OCC[N+](C)(C)C,0.0,0.0522832125425
3375,#3725,S,10-(4-dimethylamino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-8-ethyl-1*8*11-trihydroxy-7*8*9*10-tetrahydro-naphthacene-5*12-dione,BLGDWFJQIHBUJY-KZCXHDHUSA-N,CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,0.0,0.0522757358849
5076,#5590,S,2-((3'*5'-dimethyl-4'-hydroxyphenyl)azo)benzoic acid,ZMDQWZFZPGJFPM-UHFFFAOYSA-N,Cc1cc(/N=N/c2ccccc2C(=O)O)cc(C)c1O,0.0,0.052188411355
327,#349,S,verteporfin,YTZALCGQUPRCGW-ZSFNYQMMSA-N,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC,0.0,0.0521804615855
2296,#2502,S,(2s*4r)-1-acetyl-n-[(1s)-4-[(aminoiminomethyl)amino]-1-(2-benzothiazolylcarbonyl)butyl]-4-hydroxy-2-pyrrolidinecarboxamide,VXDAVYUFYPFGDX-CFVMTHIKSA-N,CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1,0.0,0.0521446838975
2001,#2171,S,5-(6-amino-9h-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate,IJEJRDCFMFEDGL-NVMQTXNBSA-N,Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](OP(=O)(O)O)[C@H]1O,0.0,0.0521429143846
6407,#7004,S,aranidipine,NCUCGYYHUFIYNU-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],0.0,0.0521273873746
1364,#1463,S,6'-methyl-thiamin diphosphate,XTYXJYCWAJSHCY-UHFFFAOYSA-O,Cc1nc(C)c(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,0.0520783923566
800,#857,S,lomefloxacin,ZEKZLJVOYLTDKK-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,0.0,0.0520652495325
1613,#1739,S,thiamin diphosphate,AYEKOFBPNLCAJY-UHFFFAOYSA-O,Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,0.0520356856287
2866,#3158,S,aspartic acid-4-carboxymethyl ester,VYJCBTPDYBSANG-VKHMYHEASA-N,N[C@@H](CC(=O)OCC(=O)O)C(=O)O,0.0,0.0520311668515
662,#715,S,trifluoperazine,ZEWQUBUPAILYHI-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0520023182034
1466,#1578,S,[1-(1-methyl-4*5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester,NOXVWFAAXREWMI-LAUBAEHRSA-N,C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1,0.0,0.0519765727222
4109,#4561,S,cp-4055,UHDGCWIWMRVCDJ-UHFFFAOYSA-N,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,0.0,0.0519366189837
807,#866,S,cytarabine,UHDGCWIWMRVCDJ-CCXZUQQUSA-N,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0,0.0519366189837
1707,#1842,S,cytidine,UHDGCWIWMRVCDJ-ZAKLUEHWSA-N,Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0519366189837
2125,#2310,S,5-n-acetyl-3-(1-ethylpropyl)-1-cyclohexene-1-carboxylic acid,NENPYTRHICXVCS-UPJWGTAASA-N,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O,0.0,0.0519102476537
1551,#1669,S,n-methylmesoporphyrin,YNWHQWMCLCANDI-UHFFFAOYSA-N,CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)n3C,0.0,0.0519073940814
3228,#3553,S,6-chloropurine riboside* 5'-monophosphate,ALOBOMYIOYNCBS-FCIPNVEPSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]1O,0.0,0.0518762506545
105,#116,S,indinavir,CBVCZFGXHXORBI-PXQQMZJSSA-N,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.0,0.0518302060664
3555,#3927,S,(2r*4s)-2-methyl-2*3*3*4-tetrahydroxytetrahydrofuran,BVIYGXUQVXBHQS-DMTCNVIQSA-N,C[C@]1(O)OC[C@@H](O)C1(O)O,0.0,0.0518146529794
4394,#4887,S,n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide,LVLHTGJPIBVDTM-UHFFFAOYSA-N,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1,0.0,0.051808629185
3327,#3670,S,alpha-methylisocitric acid,HHKPKXCSHMJWCF-NOWQDGDBSA-N,C[C@@](O)(C(=O)O)[C@@H](CC(=O)O)C(=O)O,0.0,0.0517998822033
3816,#4221,S,h type i trisaccharide,XWHQMQWQSYEMJS-WLZYAXAUSA-N,C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0517907962203
5113,#5628,S,3-chloro-2-(4-hydroxyphenyl)-2h-indazol-5-ol,ZNHQDSBJVFFIAK-UHFFFAOYSA-N,Oc1ccc(-n2nc3ccc(O)cc3c2Cl)cc1,0.0,0.0517896935344
6490,#7127,S,methyl cellulose,LNAZSHAWQACDHT-XIYTZBAFSA-N,COC[C@H]1O[C@@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](OC)O[C@@H]3COC)O[C@@H]2COC)[C@H](OC)[C@@H](OC)[C@@H]1OC,0.0,0.0517482087016
5375,#5900,S,n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-(2-phenyl-1h-indol-3-yl)acetamide,APLJSSOXDWUNGV-GOSISDBHSA-N,C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,0.0,0.0516577959061
3815,#4220,S,h type ii trisaccharide,PHTAQVMXYWFMHF-QVPNGJTFSA-N,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,0.0,0.0516157895327
2380,#2599,S,4-(2*4-dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-amine,MEZFDQUDLQCVNX-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1,0.0,0.0515466704965
1322,#1418,S,2-oxy-4-hydroxy-5-(2-hydrazinopyridine)phenylalanine,AZUQIXJQZOMXAS-IUCAKERBSA-N,N[C@@H](C[C@H]1C=C(NNc2ccccn2)C(O)=CC1=O)C(=O)O,0.0,0.0514926947653
193,#208,S,acetaminophen,RZVAJINKPMORJF-UHFFFAOYSA-N,CC(=O)Nc1ccc(O)cc1,0.0,0.0514919869602
235,#252,S,vinorelbine,GBABOYUKABKIAF-GHYRFKGUSA-N,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,0.0,0.0514822714031
5345,#5869,S,5-acetamido-5*6-dihydro-4-hydroxy-6-isobutoxy-4h-pyran-2-carboxylic acid,QDVFOADQCFRSSP-MKPLZMMCSA-N,CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1OCC(C)C,0.0,0.0514139570296
1533,#1648,S,inhibitor bea369,HLBCBFBFJWGTFR-BPFPTIRQSA-N,O=C(N[C@H]1CO[C@@H](CO)C1)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0,0.0514136627316
144,#157,S,crotamiton,DNTGGZPQPQTDQF-UHFFFAOYSA-N,CC=CC(=O)N(CC)c1ccccc1C,0.0,0.0514002889395
2942,#3239,S,ribostamycin,NSKGQURZWSPSBC-NLZFXWNVSA-N,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](N)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O,0.0,0.0513867400587
2413,#2638,S,orotidine-5'-monophosphate,KYOBSHFOBAOFBF-ZAKLUEHWSA-N,O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0513747781515
458,#494,S,nafcillin,GPXLMGHLHQJAGZ-JTDSTZFVSA-N,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.0513674505055
2282,#2488,S,alpha-methylene adenosine monophosphate,PXSSQXBLDTZHLF-WOIOKPISSA-N,C[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0512648113072
1261,#1352,S,1-(2-phenylethyl)-4-phenyl-4-acetoxypiperidine,BVURVTVDNWSNFN-UHFFFAOYSA-N,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,0.0,0.05125579983
1638,#1768,S,imidazole-derived cellobiose,CSXOUJBOYXGFCL-QECVZKADSA-N,OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)n3ccnc3[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0512241274118
3068,#3374,S,5-methyl-2'-deoxypseudouridine,AMDJRICBYOAHBZ-PRJMDXOYSA-N,Cn1cc([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0512065514922
1840,#1994,S,glyceraldehyde-3-phosphate,LXJXRIRHZLFYRP-VKHMYHEASA-N,O=C[C@H](O)COP(=O)(O)O,0.0,0.0511836670339
4653,#5151,S,(11s)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11h-benzo[5*6]cyclohepta[1*2-b]pyridine,ZMGCFGGMTCMSDP-QHCPKHFHSA-N,CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1,0.0,0.0511723458767
89,#100,S,ticlopidine,PHWBOXQYWZNQIN-UHFFFAOYSA-N,Clc1ccccc1CN1CCc2sccc2C1,0.0,0.0511337853968
3041,#3347,S,xylarohydroxamate,DMGBHBFPSRKPBV-ADNNCPOWSA-N,O=C(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NO,0.0,0.0511337742209
6323,#6889,S,xanthinol,DSFGXPJYDCSWTA-UHFFFAOYSA-N,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,0.05111919716
2192,#2388,S,inhibitor bea428,FOBRXMROTNVGST-WNCSSQJPSA-N,CNC(=O)[C@H](NC(=O)[C@@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@@H](C(=O)NC)C(C)C)C(C)C,0.0,0.0510839745402
6113,#6663,S,1-[(2s)-4-(5-bromo-1h-pyrazolo[3*4-b]pyridin-4-yl)morpholin-2-yl]methanamine,BJUBFXSKTBULRW-ZETCQYMHSA-N,NC[C@H]1CN(c2c(Br)cnc3[nH]ncc23)CCO1,0.0,0.0510811768472
531,#576,S,cephaloglycin,FUBBGQLTSCSAON-PBFPGSCMSA-N,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,0.0,0.0510661117733
299,#320,S,lindane,JLYXXMFPNIAWKQ-GNIYUCBRSA-N,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0,0.0510177351534
1377,#1476,S,beta-cellotriose,FYGDTMLNYKFZSV-CSHPIKHBSA-N,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0509941205382
2672,#2932,S,alpha-maltotriose,FYGDTMLNYKFZSV-PXXRMHSHSA-N,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0509941205382
3470,#3833,S,beta-(1->4)-galactotriose,FYGDTMLNYKFZSV-XJJKTWKOSA-N,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0509941205382
5329,#5853,S,2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1h-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol,CATQHDWESBRRQA-UHFFFAOYSA-N,O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0.0,0.0509410724044
4315,#4808,S,1-[2-amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide,BMHVHOJXEQTIEA-SIKLNZKXSA-N,CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1,0.0,0.0509265623987
4410,#4903,S,hexylphosphonic acid (r)-2-methyl-3-phenylpropyl ester,MMTDYBZZRYOMFD-OAHLLOKOSA-N,CCCCCC[P@@](=O)(O)OC[C@H](C)Cc1ccccc1,0.0,0.0509040243924
5158,#5675,S,5-[2-(trifluoromethyl)phenyl]-2-furoic acid,IJPNRBZMRINMMR-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1,0.0,0.050903853029
1588,#1711,S,3*5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester,MSYGAHOHLUJIKV-UHFFFAOYSA-N,CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C,0.0,0.0509027354419
4579,#5076,S,3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid,IHKCOKRMJRDWAL-UHFFFAOYSA-N,O=C(O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1,0.0,0.050882332027
6027,#6572,S,undecan-2-one,KYWIYKKSMDLRDC-UHFFFAOYSA-N,CCCCCCCCCC(C)=O,0.0,0.0508788414299
2370,#2587,S,3'-phosphate-adenosine-5'-phosphate sulfate,GACDQMDRPRGCTN-PERBPWGJSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H](OP(=O)(O)O)[C@H]1O,0.0,0.0508453249931
460,#496,S,ethionamide,AEOCXXJPGCBFJA-UHFFFAOYSA-N,CCc1cc(C(N)=S)ccn1,0.0,0.0508181340992
2993,#3295,S,beta(2-thienyl)alanine,WTOFYLAWDLQMBZ-LURJTMIESA-N,N[C@@H](Cc1cccs1)C(=O)O,0.0,0.0507921949029
1799,#1950,S,s-methylcysteine,IDIDJDIHTAOVLG-VKHMYHEASA-N,CSC[C@H](N)C(=O)O,0.0,0.0507921949029
2940,#3235,S,l-2-amino-4-methoxy-cis-but-3-enoic acid,HLOPMQJRUIOMJO-SCSAIBSYSA-N,CO/C=C/[C@@H](N)C(=O)O,0.0,0.0507921949029
1563,#1685,S,2*4-dihydroxy-3*3-dimethyl-butyrate,OTOIIPJYVQJATP-BYPYZUCNSA-N,CC(C)(CO)[C@@H](O)C(=O)O,0.0,0.0507921949029
1498,#1611,S,dimethylformamide,ZMXDDKWLCZADIW-UHFFFAOYSA-N,CN(C)C=O,0.0,0.0507919788361
1474,#1586,S,phosphoenolpyruvate,DTBNBXWJWCWCIK-UHFFFAOYSA-N,C=C(OP(=O)(O)O)C(=O)O,0.0,0.0507597886026
2227,#2427,S,2-phosphoglycolic acid,ASCFNMCAHFUBCO-UHFFFAOYSA-N,O=C(O)COP(=O)(O)O,0.0,0.0507597886026
631,#683,S,tazarotene,OGQICQVSFDPSEI-UHFFFAOYSA-N,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,0.0,0.0507520139217
1487,#1600,S,l-2-amino-4-(guanidinooxy)butyric acid,FSBIGDSBMBYOPN-VKHMYHEASA-N,N=C(N)NOCC[C@H](N)C(=O)O,0.0,0.0507131442428
213,#230,S,pyrazinamide,IPEHBUMCGVEMRF-UHFFFAOYSA-N,NC(=O)c1cnccn1,0.0,0.0506559126079
2953,#3253,S,2-iodobenzylthio group,KVYARXTXGITUCU-UHFFFAOYSA-N,SCc1ccccc1I,0.0,0.0506297573447
4436,#4930,S,(2s*3s)-4-cyclopropyl-3-{(3r*5r)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1*2*4-oxadiazolidin-5-yl}-1-[(3s)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine,PTAHVQJZNFGPHN-MQPLHJKPSA-N,CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1,0.0,0.0506057888269
3158,#3474,S,3-dehydroquinic acid,WVMWZWGZRAXUBK-JLEYCGRDSA-N,O=C1C[C@@](O)(C(=O)O)C[C@H](O)[C@H]1O,0.0,0.0505376979709
718,#772,S,granisetron,MFWNKCLOYSRHCJ-BTTYYORXSA-N,CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2,0.0,0.0505236051977
1295,#1391,S,tazobactam,LPQZKKCYTLCDGQ-WEDXCCLWSA-N,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.0,0.0505100116134
5654,#6183,S,o-[2-(1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate,BDVAWAILQCYMQE-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Br)cc1,0.0,0.0504810735583
2615,#2869,S,oteracil,RYYCJUAHISIHTL-UHFFFAOYSA-N,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,0.0,0.0504801496863
3074,#3380,S,d-eritadenine,LIEMBEWXEZJEEZ-INEUFUBQSA-N,Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O,0.0,0.0504794195294
2015,#2186,S,4*6-dideoxy-4-amino-beta-d-glucopyranoside,RJKBJEZZABBYBA-QYESYBIKSA-N,C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N,0.0,0.0504411496222
3400,#3753,S,propionamide,QLNJFJADRCOGBJ-UHFFFAOYSA-N,CCC(N)=O,0.0,0.0503960512578
3096,#3403,S,trifluoroalanine,HMJQKIDUCWWIBW-PVQJCKRUSA-N,N[C@H](C(=O)O)C(F)(F)F,0.0,0.0503917485476
551,#596,S,diethylcarbamazine,RCKMWOKWVGPNJF-UHFFFAOYSA-N,CCN(CC)C(=O)N1CCN(C)CC1,0.0,0.0503741838038
3213,#3537,S,lfa703,WPVRNXUYVXQXPY-UVJQNAMXSA-N,CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@@H]21,0.0,0.0503678768873
2004,#2174,S,undecyl-phosphinic acid butyl ester,QCBLJDSWVGAXQB-UHFFFAOYSA-N,CCCCCCCCCCC[P@@H](=O)OCCCC,0.0,0.0503444001079
6153,#6704,S,vismodegib,BPQMGSKTAYIVFO-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,0.0,0.0503362044692
3259,#3594,S,3-(benzoylamino)-l-alanine,BMHTVISVLHMFTC-QMMMGPOBSA-N,N[C@@H](CNC(=O)c1ccccc1)C(=O)O,0.0,0.0502089746296
353,#376,S,pefloxacin,FHFYDNQZQSQIAI-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0.0,0.0502004362643
3406,#3760,S,2-amino-5-bromo-6-phenylpyrimidin-4-ol,CIUUIPMOFZIWIZ-UHFFFAOYSA-N,Nc1nc(O)c(Br)c(-c2ccccc2)n1,0.0,0.0500955432653
5969,#6512,S,(5r)-4-hydroxy-3*5-dimethyl-5-[(1e*3e)-2-methylpenta-1*3-dienyl]thiophen-2(5h)-one,FVTQYHVYLPKMOX-GFCCVEGCSA-N,C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O,0.0,0.0500774756074
1382,#1481,S,2-(3*4-dihydroxyphenyl)acetic acid,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,O=C(O)Cc1ccc(O)c(O)c1,0.0,0.0499978847802
5696,#6226,S,2-(3*6-dihydroxyphenyl)acetic acid,IGMNYECMUMZDDF-UHFFFAOYSA-N,O=C(O)Cc1cc(O)ccc1O,0.0,0.0499978847802
3842,#4248,S,(3aalpha*4alpha*7alpha*7aalpha)- 3a*4*7*7a-tetrahydro-2-(4-nitro-1-naphthalenyl)-4*7-ethano-1h-isoindole-1*3(2h)-dione,DEJXHCDDTLTVNB-FRVJLOGJSA-N,O=C1[C@H]2C3CCC(CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,0.0,0.0499969571829
6078,#6627,S,6-methoxy-9-methyl[1*3]dioxolo[4*5-h]quinolin-8(9h)-one,DPXXJCMMMXZVSW-UHFFFAOYSA-N,COc1cc(=O)n(C)c2c3c(ccc12)OCO3,0.0,0.0499592497945
3738,#4137,S,5-(aminocarbonyl)-1*1':4'*1''-terphenyl-3-carboxylicacid,LAZPCGBRHLARSI-UHFFFAOYSA-N,NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccccc3)cc2)c1,0.0,0.0499038659036
5023,#5534,S,decane-1-thiol,VTXVGVNLYGSIAR-UHFFFAOYSA-N,CCCCCCCCCCS,0.0,0.0498701632023
6405,#7002,S,zotepine,HDOZVRUNCMBHFH-UHFFFAOYSA-N,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,0.0,0.049868311733
3575,#3954,S,n-methyl-n-(methylbenzyl)formamide,YYPINKULTUCCJA-VIFPVBQESA-N,C[C@@H](c1ccccc1)N(C)C=O,0.0,0.0498342402279
5954,#6497,S,n-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl} acetamide,DFXJYVQAAFOZDP-UHFFFAOYSA-N,CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1,0.0,0.0497987568378
2823,#3108,S,trypanothione,PHDOXVGRXXAYEB-MANSERQUSA-N,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(=O)O)C(=O)O,0.0,0.049793522805
3492,#3857,S,citric acid,KRKNYBCHXYNGOX-UHFFFAOYSA-N,O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0497926101089
3306,#3648,S,n-propyl isocyanide,FVANAYUGWHTMMK-UHFFFAOYSA-N,C#[N+]CCC,0.0,0.0497792437673
3547,#3919,S,methyl isocyanide,KVMHGXYFIRJLAX-UHFFFAOYSA-N,C#[N+]C,0.0,0.0497792437673
2771,#3041,S,ethyl isocyanide,JEGVKBYNUPNGJU-UHFFFAOYSA-N,C#[N+]CC,0.0,0.0497792437673
197,#212,S,dihydroergotamine,LUZRJRNZXALNLM-JGRZULCMSA-N,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.0497601106763
3830,#4236,S,4-chloro-3'*3''-dibromophenol-1*8-naphthalein,GFGZCXHXQCQRFP-UHFFFAOYSA-N,O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3c(Cl)ccc1c23,0.0,0.0497388280928
3221,#3546,S,heptanyl-p-phenol,KNDDEFBFJLKPFE-UHFFFAOYSA-N,CCCCCCCc1ccc(O)cc1,0.0,0.049736045301
2149,#2337,S,inhibitor bea403,LYHLPPXMBKMSSZ-PJSYSMRHSA-N,O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1F)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0,0.0497331619263
3155,#3471,S,6-chloro-2-(2-hydroxy-biphenyl-3-yl)-1h-indole-5-carboxamidine,FEKRWNWZMOSVBX-UHFFFAOYSA-N,N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,0.0,0.0496995858848
3197,#3519,S,coenzyme f420,GEHSZWRGPHDXJO-ALELSXGZSA-N,C[C@@H](O[P@](=O)(O)OC[C@H](O)[C@@H](O)[C@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,0.0,0.0495970696211
5934,#6475,S,sinapinate,PCMORTLOPMLEFB-UHFFFAOYSA-N,COc1cc(/C=C/C(=O)O)cc(OC)c1O,0.0,0.0495703741908
1793,#1944,S,pyridoxine-5'-phosphate,WHOMFKWHIQZTHY-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CO)c1O,0.0,0.049563780427
2864,#3155,S,(r)-mevalonate,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,C[C@@](O)(CCO)CC(=O)O,0.0,0.0495510101318
5089,#5604,S,dodecanesulfonate ion,LDMOEFOXLIZJOW-UHFFFAOYSA-N,CCCCCCCCCCCCS(=O)(=O)O,0.0,0.0494539290667
1193,#1282,S,cyprenorphine,VSKIOMHXEUHYSI-KNLIIKEYSA-N,CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,0.0,0.0494456030428
1296,#1392,S,ticarcillin,OHKOGUYZJXTSFX-KZFFXBSXSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0494133643806
4248,#4725,S,tetryzoline,BYJAVTDNIXVSPW-UHFFFAOYSA-N,c1ccc2c(c1)CCCC2C1=NCCN1,0.0,0.0492956936359
1882,#2043,S,1-(5-carboxypentyl)-5-[(2*6-dichlorobenzyl)oxy]-1 h-indole-2-carboxylic acid,JTGPYFFQVOIJKR-UHFFFAOYSA-N,O=C(O)CCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21,0.0,0.0492861904204
1171,#1260,S,beta-hydroxyfentanyl,JEFVHLMGRUJLET-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,0.0,0.0492651760578
4492,#4987,S,5-[(phenylsulfonyl)amino]-1*3*4-thiadiazole-2-sulfonamide,PWDGTQXZLNDOKS-UHFFFAOYSA-N,NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1,0.0,0.0492146164179
5393,#5918,S,(3e)-5-fluoro-1-[(6-fluoro-4h-1*3-benzodioxin-8-yl)methyl]-1h-indole-2*3-dione 3-oxime,DXIHOIDYHQSQKJ-UHFFFAOYSA-N,O=C1/C(=N/O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2,0.0,0.0492061823606
906,#970,S,dimethyl sulfoxide,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,CS(C)=O,0.0,0.0491820052266
1088,#1165,S,cefamandole,OLVCFLKTBJRLHI-AXAPSJFSSA-N,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,0.0,0.0491818487644
3200,#3523,S,n-ethyl retinamide,WKYDOCGICAMTKE-UHFFFAOYSA-N,CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,0.0491410791874
24,#33,S,riboflavin,AUNGANRZJHBGPY-SCRDCRAPSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,0.0,0.049122903496
6032,#6579,S,3-(4-nitrophenyl)-1h-pyrazole,IPIYADCDDIUVPS-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(-c2cc[nH]n2)cc1,0.0,0.0491109751165
1779,#1928,S,2'*3'-dideoxyadenosine-5'-triphosphate,OAKPWEUQDVLTCN-NKWVEPMBSA-N,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1,0.0,0.0490509681404
1416,#1523,S,n-benzyl-4-sulfamoyl-benzamide,CZKNSZUJCJHTTM-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,0.0,0.0490421578288
1839,#1993,S,orotic acid,PXQPEWDEAKTCGB-UHFFFAOYSA-N,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0.0,0.0490407459438
3353,#3699,S,3-methyladenine,FSASIHFSFGAIJM-UHFFFAOYSA-N,Cn1cnc(N)c2ncnc1-2,0.0,0.0489138588309
1751,#1892,S,3-amino-4-oxybenzyl-2-butanone,ISLRAQPEXPIKDJ-NSHDSACASA-N,CC(=O)[C@@H](N)COCc1ccccc1,0.0,0.0489020384848
2803,#3084,S,(3e)-6'-bromo-2*3'-biindole-2'*3(1h*1'h)-dione 3-oxime,DDLZLOKCJHBUHD-UHFFFAOYSA-N,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,0.0,0.0488936640322
3378,#3728,S,5-fluoro-4-(s)-hydroxy-3*4-dihydropyrimidine,PRVUBDAKZJCBTI-GSVOUGTGSA-N,O=C1NC=C(F)[C@@H](O)N1,0.0,0.0487992577255
1632,#1761,S,l-756*423,AOMZDQMIOCTPQP-ADGPBILTSA-N,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0,0.0487175136805
656,#709,S,menthol,NOOLISFMXDJSKH-KXUCPTDWSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0.0,0.0486913584173
4016,#4438,S,neramexane,OGZQTTHDGQBLBT-UHFFFAOYSA-N,CC1(C)CC(C)(C)CC(C)(N)C1,0.0,0.0486913584173
1760,#1901,S,s-butyryl-cystein,QARMATOLSBVIJD-RXMQYKEDSA-N,CCCC(=O)SC[C@@H](N)C(=O)O,0.0,0.0486881583929
710,#764,S,quinapril,JSDRRTOADPPCHY-HSQYWUDLSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0.0,0.0486748404801
2787,#3063,S,2-phenethyl-2*3-dihydro-phthalazine-1*4-dione,JSSVIGGKHIJEHO-UHFFFAOYSA-N,O=c1[nH]n(CCc2ccccc2)c(=O)c2ccccc12,0.0,0.0486177280545
5630,#6157,S,2-naphthalenesulfonic acid,KVBGVZZKJNLNJU-UHFFFAOYSA-N,O=S(=O)(O)c1ccc2ccccc2c1,0.0,0.0485959947109
2374,#2592,S,2-amino-vinyl-phosphate,KYMLMTPYCDIFEC-UHFFFAOYSA-N,N/C=C/OP(=O)(O)O,0.0,0.0485761016607
5328,#5852,S,2-fluoro-4-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]pyridine,YJCHZVXSPFPKMX-UHFFFAOYSA-N,Fc1ccc(-c2c[nH]nc2-c2ccnc(F)c2)cc1,0.0,0.0485311113298
3227,#3552,S,d-xylulose,ZAQJHHRNXZUBTE-UCORVYFPSA-N,O=C(CO)[C@@H](O)[C@@H](O)CO,0.0,0.0485197938979
4018,#4443,S,tagatose,BJHIKXHVCXFQLS-PQLUHFTBSA-N,O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0485197938979
1446,#1554,S,4-flourobenzenesulfonamide,LFLSATHZMYYIAQ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(F)cc1,0.0,0.0484941229224
6234,#6796,S,flumequine,DPSPPJIUMHPXMA-UHFFFAOYSA-N,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0484721027315
1861,#2019,S,6-oxo-8*9*10*11-tetrahydro-7h-cyclohepta[c][1]benzopyran-3-o-sulfamate,DSLPMJSGSBLWRE-UHFFFAOYSA-N,NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,0.0,0.048413798213
2375,#2593,S,ru78783,FRLTXWJJMCIUNT-UHFFFAOYSA-N,O=P(O)(O)C(c1ccccc1)P(=O)(O)O,0.0,0.0484040342271
4287,#4778,S,methyl l-phenylalaninate,VSDUZFOSJDMAFZ-VIFPVBQESA-N,COC(=O)[C@@H](N)Cc1ccccc1,0.0,0.0483596660197
4917,#5422,S,(3-exo)-3-(10*11-dihydro-5h-dibenzo[a*d][7]annulen-5-yloxy)-8*8-dimethyl-8-azoniabicyclo[3.2.1]octane,BADPXOSJBUEVTR-WKCHPHFGSA-N,C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2,0.0,0.0483210235834
2120,#2305,S,bulgecin a,RPNZWZDLNYCCIG-RWQOYFMZSA-N,CC(=O)N[C@H]1[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O[C@H]1C[C@H](C(=O)NCCS(=O)(=O)O)N[C@H]1CO,0.0,0.0483090430498
496,#536,S,stavudine,XNKLLVCARDGLGL-JGVFFNPUSA-N,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0482558943331
316,#338,S,dipivefrin,OCUJLLGVOUDECM-UHFFFAOYSA-N,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0.0,0.0481865666807
2755,#3024,S,2-carboxyethylphosphonic acid,NLBSQHGCGGFVJW-UHFFFAOYSA-N,O=C(O)CCP(=O)(O)O,0.0,0.0481782667339
4522,#5019,S,1*1*1*3*3*3-hexafluoro-2-{4-[(2*2*2-trifluoroethyl)amino]phenyl}propan-2-ol,VHDRSZOHKKZOQF-UHFFFAOYSA-N,OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F,0.0,0.0481734573841
4661,#5160,S,n-{[(2s*3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-isoleucine,CFABOFMUPCWOPC-LHEWDLALSA-N,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC,0.0,0.048133186996
6145,#6696,S,hyaluronic acid,KIUKXJAPPMFGSW-MNSSHETKSA-N,CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,0.0,0.0481273345649
2834,#3119,S,5*10-dimethylene tetrahydromethanopterin,GBMIGEWJAPFSQI-FLVBPUPRSA-N,C[C@H]1[C@@H]2[C@@H](C)Nc3nc(N)[nH]c(=O)c3N2CN1c1ccc(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H]2O)cc1,0.0,0.0481269769371
5058,#5569,S,undecylamine-n*n-dimethyl-n-oxide,OZHBUVQCJMARBN-UHFFFAOYSA-N,CCCCCCCCCCC[N+](C)(C)[O-],0.0,0.0481246560812
2053,#2226,S,1*6-fructose diphosphate (linear form),XPYBSIWDXQFNMH-PQLUHFTBSA-N,O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0481058843434
4291,#4783,S,2'*5'-dideoxy-adenosine 3'-monophosphate,NFGZMOICZSFFLB-DSYKOEDSSA-N,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)O,0.0,0.0480933114886
6455,#7060,S,ombitasvir,PIDFDZJZLOTZTM-KHVQSSSXSA-N,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,0.0,0.0480899363756
1012,#1082,S,lomustine,GQYIWUVLTXOXAJ-UHFFFAOYSA-N,O=NN(CCCl)C(=O)NC1CCCCC1,0.0,0.0480842292309
2879,#3171,S,[4-(4-hydroxy-benzyl)-2-(2-hydroxy-1-methyl-ethyl)-5-oxo-imidazolidin-1-yl]-acetic acid,IOOVFQXJDCDSOE-MDZLAQPJSA-N,N[C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O,0.0,0.0480782948434
1269,#1360,S,ohmefentanyl,FRPRNNRJTCONEC-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1C,0.0,0.0480231791735
423,#457,S,vinblastine,JXLYSJRDGCGARV-XQKSVPLYSA-N,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,0.048003681004
4798,#5298,S,thiophene-2*5-disulfonic acid 2-amide-5-(4-methyl-benzylamide),GUNRMHMEAWSZQE-UHFFFAOYSA-N,Cc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1,0.0,0.047999702394
4995,#5505,S,5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid,SRFUYEFGHOTBHV-IHRRRGAJSA-N,CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)O,0.0,0.0479871444404
6444,#7048,S,molsidomine,XLFWDASMENKTKL-UHFFFAOYSA-O,CCOC(=O)Nc1c[n+](N2CCOCC2)no1,0.0,0.0479522906244
6331,#6902,S,diiodohydroxyquinoline,UXZFQZANDVDGMM-UHFFFAOYSA-N,Oc1c(I)cc(I)c2cccnc12,0.0,0.0478822216392
1711,#1846,S,(s*r)-fidarestat,WNKANLGXFYVJAI-QPUJVOFHSA-N,[NH]C(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,0.0,0.0478129424155
1642,#1772,S,fidarestat,WNKANLGXFYVJAI-UFBFGSQYSA-N,[NH]C(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,0.0,0.0478129424155
1658,#1788,S,2*4-diamino-4*6-dihydroxypyrimidine,HWSJQFCTYLBBOF-UHFFFAOYSA-N,Nc1nc(O)c(N)c(O)n1,0.0,0.0478110350668
895,#959,S,streptomycin,UCSJYZPVAKXKNQ-HZYVHMACSA-N,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0478065311909
1113,#1193,S,ephedrine,KWGRBVOPPLSCSI-WPRPVWTQSA-N,CN[C@@H](C)[C@H](O)c1ccccc1,0.0,0.0477956682444
682,#735,S,pseudoephedrine,KWGRBVOPPLSCSI-WCBMZHEXSA-N,CN[C@@H](C)[C@@H](O)c1ccccc1,0.0,0.0477956682444
6253,#6815,S,enviomycin,DLJSWBUDZJQGLE-MYIPQGGFSA-N,[NH]C(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)[C@H](O)CCN)CNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O,0.0,0.0477842316031
2693,#2954,S,2-allyl-6-methyl-phenol,WREVCRYZAWNLRZ-UHFFFAOYSA-N,C=CCc1cccc(C)c1O,0.0,0.0477259121835
4695,#5194,S,1-(4-thiophen-2-ylphenyl)methanamine,YKNLMMDEWQZCLJ-UHFFFAOYSA-N,NCc1ccc(-c2cccs2)cc1,0.0,0.0476794950664
5124,#5640,S,diethyl 4-methoxyphenyl phosphate,GDWXALVJBAAUJN-UHFFFAOYSA-N,CCOP(=O)(OCC)Oc1ccc(OC)cc1,0.0,0.0475595258176
2062,#2236,S,phosphonopyruvate,CHDDAVCOAOFSLD-UHFFFAOYSA-N,O=C(O)C(=O)CP(=O)(O)O,0.0,0.0475536808372
5451,#5976,S,4-amino-5-(2-methylphenyl)-2*4-dihydro-3h-1*2*4-triazole-3-thione,CUEYNOAJNUCBAP-UHFFFAOYSA-N,Cc1ccccc1-c1n[nH]c(=S)n1N,0.0,0.0475530251861
3125,#3433,S,5*6-diaminouracil,BBTNLADSUVOPPN-UHFFFAOYSA-N,Nc1[nH]c(=O)[nH]c(=O)c1N,0.0,0.0475492365658
3165,#3483,S,al4623,XACIEZJJSXJZMD-SECBINFHSA-N,CCN[C@@H]1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0475420095026
698,#751,S,benzonatate,MAFMQEKGGFWBAB-UHFFFAOYSA-N,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0.0,0.0475368835032
3971,#4390,S,zanapezil,PMBLXLOXUGVTGB-UHFFFAOYSA-N,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,0.0,0.0475334189832
3924,#4340,S,4-nitrophenyl-(6-s-alpha-d-xylopyranosyl)-beta-d-glucopyranoside,HQYVHBCTLFPWRQ-ZMFOIVQCSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,0.0,0.0475081652403
2835,#3120,S,8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide,UXOZEHHQWXVTPI-KEJZVSMNSA-N,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)c2cc1N(C)C,0.0,0.0474514365196
3563,#3939,S,adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acid,VGXBGQACJQRWLV-LQZWOCCTSA-N,Cc1nc(C(=O)O)sc1CCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0474121533334
2127,#2312,S,al7182,ICIXQGGQPKFQRL-UHFFFAOYSA-N,COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,0.0,0.047409452498
6227,#6789,S,fusafungine,MIZMDSVSLSIMSC-OGLSAIDSSA-N,CC(C)C1OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O,0.0,0.0473589301109
2610,#2862,S,2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1*6-dihydro-1-pyrimidinyl]-n-(3*3*3-trifluoro-1-isopropyl-2-oxopropyl)acetamide,JWSWTHSJMGVOKE-HNNXBMFYSA-N,CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F,0.0,0.0473399981856
789,#844,S,apraclonidine,IEJXVRYNEISIKR-UHFFFAOYSA-N,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0.0,0.0473299622536
1578,#1701,S,1-(2*6-dichlorophenyl)-5-(2*4-difluorophenyl)-7-piperidin-4-yl-3*4-dihydroquinolin-2(1h)-one,VXIYTVJEIXMAQF-UHFFFAOYSA-N,O=C1CCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl,0.0,0.047288313508
2584,#2832,S,indole-3-propanol phosphate,NKEZSFZOUIIZFL-UHFFFAOYSA-N,O=P(O)(O)OCCCc1c[nH]c2ccccc12,0.0,0.0472808890045
1267,#1358,S,codeine-n-oxide,BDLSDHWCOJPHIE-KFUGMXNISA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N@@+](C)([O-])CC[C@]314,0.0,0.0472703911364
3374,#3724,S,willardiine,FACUYWPMDKTVFU-BYPYZUCNSA-N,N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O,0.0,0.047187898308
5986,#6529,S,6-chloro-3-(dichloromethyl)-3*4-dihydro-2h-1*2*4-benzothiadiazine-7-sulfonamide 1*1-dioxide,LMJSLTNSBFUCMU-MRVPVSSYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O,0.0,0.0471792146564
838,#900,S,trichlormethiazide,LMJSLTNSBFUCMU-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0.0,0.0471792146564
2617,#2871,S,(3-formyl-but-3-enyl)-phosphonic acid,UBLMBCUBDKMVMQ-UHFFFAOYSA-N,C=C(C=O)CCP(=O)(O)O,0.0,0.0471685118973
1035,#1107,S,saquinavir,NWYZFOAUHASWOK-UGJKXSETSA-N,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC([NH])=O)NC(=O)c1ccc2ccccc2n1,0.0,0.047147963196
6479,#7097,S,hydroxyamfetamine,GIKNHHRFLCDOEU-UHFFFAOYSA-N,CC(N)Cc1ccc(O)cc1,0.0,0.0471310093999
1187,#1276,S,4-methoxyamphetamine,NEGYEDYHPHMHGK-UHFFFAOYSA-N,COc1ccc(CC(C)N)cc1,0.0,0.0471310093999
3032,#3337,S,3*4-dihydro-5-methyl-isoquinolinone,RLLZPXDJYADIEU-UHFFFAOYSA-N,Cc1cccc2c1CCNC2=O,0.0,0.0470933131874
1240,#1331,S,1-piperidinocyclohexanecarbonitrile,WWSAYKJWUZJLRT-UHFFFAOYSA-N,N#CC1(N2CCCCC2)CCCCC1,0.0,0.0470868758857
3648,#4039,S,trencam-3*2-hopo,QCIDBNKTKNBPKM-UHFFFAOYSA-N,NC(=O)c1cccc(O)c1O,0.0,0.0470540635288
6474,#7092,S,metrizoic acid,GGGDNPWHMNJRFN-UHFFFAOYSA-N,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0.0,0.0470441132784
1834,#1988,S,n-bromoacetyl-aminoethyl phosphate,DPNUMPJWOVYEOX-UHFFFAOYSA-N,CC(=O)N(Br)CCOP(=O)(O)O,0.0,0.0469709374011
5119,#5634,S,3-methyl-1*6*8-trihydroxyanthraquinone,RHMXXJGYXNZAPX-UHFFFAOYSA-N,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0.0,0.0469694212079
2622,#2876,S,dpi59,AXIBZLYWMBUYRV-NSHDSACASA-N,O=P(O)(O)[C@H](O)c1cccc2ccccc12,0.0,0.0469600185752
2222,#2421,S,c-(1-hydrogyl-beta-d-glucopyranosyl) formamide,DTZYCNDAJQDPQC-QVVHOTIMSA-N,NC(=O)[C@]1(O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0468557402492
1976,#2142,S,uridine-5'-diphosphate-mannose,HSCJRCZFDFQWRP-NYYOCOOHSA-N,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,0.0,0.04684169963
5491,#6017,S,(1r*4s*7as)-1-(1-formylprop-1-en-1-yl)-4-methoxy-2*4*5*6*7*7a-hexahydro-1h-isoindole-3-carboxylic acid,ZYKSDPVHVMSKIL-NHCYSSNCSA-N,C/C=C(/C=O)[C@@H]1NC(C(=O)O)=C2[C@@H](OC)CCC[C@@H]21,0.0,0.0468409024179
1469,#1581,S,2-tridecanoyloxy-pentadecanoic acid,WLKQLKMXKFGMQI-AREMUKBSSA-N,CCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC)CC(=O)O,0.0,0.0467971712351
6187,#6745,S,fluticasone furoate,XTULMSXFIHGYFS-VLSRWLAYSA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,0.0,0.0467952899635
5841,#6375,S,4-amino-n-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide,LHVDNDIAMJOEKH-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)NC(=O)NCCS)cc1,0.0,0.0467885062099
4499,#4994,S,(3s)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid,FPQOSKXLHCTVED-ZETCQYMHSA-N,O=C(O)[C@H]1CC(=O)N(c2ccccc2O)C1,0.0,0.0467684008181
3818,#4223,S,beta-methyllactoside,FHNIYFZSHCGBPP-ABBMIVAOSA-N,CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.0467541180551
1918,#2082,S,methyl-o3-(alpha-d-mannose)-alpha-d-mannose,WOKXHOIRHHAHDA-SFEDKXFNSA-N,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,0.0,0.0467541180551
1933,#2098,S,xylose-derived imidazole,QMHSBFMMOLGPGR-JKUQZMGJSA-N,O[C@H]1Cn2ccnc2[C@@H](O)[C@@H]1O,0.0,0.0467529930174
3052,#3358,S,3-amino-4*5-dihydroxy-cyclohex-1-enecarboxylate,WPZSUTUAATWRPU-KVQBGUIXSA-N,N[C@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O,0.0,0.0467336326838
2678,#2938,S,2*6-anhydro-3-deoxy-d-erythro-hex-2-enonic acid,GQECVRZDTXJRPX-QWWZWVQMSA-N,O=C(O)C1=C[C@@H](O)[C@H](O)CO1,0.0,0.0467336326838
1809,#1961,S,4*5-dihydroxy-tetrahydro-pyran-2-carboxylic acid,YRPRHLNMFWDGSL-YUPRTTJUSA-N,O=C(O)[C@@H]1C[C@H](O)[C@@H](O)CO1,0.0,0.0467336326838
3556,#3928,S,3-dehydroshikimate,YVYKOQWMJZXRRM-PUFIMZNGSA-N,O=C(O)[C@@H]1C=C(O)[C@H](O)[C@H](O)C1,0.0,0.0467336326838
1097,#1175,S,pipecuronium,OWWLUIWOFHMHOQ-XGHATYIMSA-N,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,0.0,0.0467216223478
2434,#2662,S,bombykol,CIVIWCVVOFNUST-UHFFFAOYSA-N,CCC/C=C/C=C/CCCCCCCCCO,0.0,0.0466919019818
4272,#4762,S,sulconazole,AFNXATANNDIXLG-UHFFFAOYSA-N,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0,0.0466918349266
1387,#1489,S,2*3*4*5*6-pentafluorobenzyl alcohol,PGJYYCIOYBZTPU-UHFFFAOYSA-N,OCc1c(F)c(F)c(F)c(F)c1F,0.0,0.0465930886567
2467,#2699,S,1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3*4-d]pyrimidin-4-ylamine,PBBRWFOVCUAONR-UHFFFAOYSA-N,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,0.0,0.0465865172446
4124,#4579,S,beta alethine,WELIVEBWRWAGOM-UHFFFAOYSA-N,NCCC(=O)NCCSSCCNC(=O)CCN,0.0,0.0465631261468
3520,#3888,S,gluconic acid,RGHNJXZEOKUKBD-QTBDOELSSA-N,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,0.0,0.0465123280883
3797,#4200,S,cbz-leu-leu-tyr-ch2f,FVHOZBBGUIEWAG-PFWSVGDOSA-N,CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,0.0,0.0465117543936
3226,#3551,S,3*4-dihydroxybenzoic acid,YQUVCSBJEUQKSH-UHFFFAOYSA-N,O=C(O)c1ccc(O)c(O)c1,0.0,0.0464831329882
1356,#1455,S,2*3-dihydroxy-benzoic acid,GLDQAMYCGOIJDV-UHFFFAOYSA-N,O=C(O)c1cccc(O)c1O,0.0,0.0464831329882
2317,#2527,S,2*4-dihydroxybenzoic acid,UIAFKZKHHVMJGS-UHFFFAOYSA-N,O=C(O)c1ccc(O)cc1O,0.0,0.0464831329882
6268,#6831,S,carmofur,AOCCBINRVIKJHY-UHFFFAOYSA-N,CCCCCCNC(=O)n1cc(F)c(O)nc1=O,0.0,0.0464782491326
2381,#2600,S,[(2r*3s*4r*5r)-5-(6-amino-9h-purin-9-yl)-3*4-dihydroxytetrahydro-2-furanyl]methyl sulfamate,GNZLUJQJDPRUTD-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(N)(=O)=O)[C@H](O)[C@H]1O,0.0,0.0464560911059
2290,#2496,S,2-methoxyethanol,XNWFRZJHXBZDAG-UHFFFAOYSA-N,COCCO,0.0,0.0464487597346
696,#749,S,alprenolol,PAZJSJFMUHDSTF-UHFFFAOYSA-N,C=CCc1ccccc1OCC(O)CNC(C)C,0.0,0.0464345775545
3297,#3638,S,n-(2-morpholin-4-yl-1-morpholin-4-ylmethyl-ethyl)-3-nitro-5-(3*4*5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide,MCMWCTMAKPQTPI-UOAPUEHGSA-N,O=C(NC(CN1CCOCC1)CN1CCOCC1)c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1,0.0,0.0464033596218
2636,#2894,S,n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-nitro-5-(galactopyranosyl)-alpha-benzamide,UEIGEWJJVQHIAX-ZFVIQDPVSA-N,NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1,0.0,0.0464033596218
396,#428,S,vincristine,OGWKCGZFUXNPDA-XQKSVPLYSA-N,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,0.0463959649205
1250,#1341,S,fenproporex,IQUFSXIQAFPIMR-UHFFFAOYSA-N,CC(Cc1ccccc1)NCCC#N,0.0,0.0463517010212
4519,#5016,S,3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol,CARKQNSZFCLNKM-UHFFFAOYSA-N,CC#CCOc1ccc(S(=O)(=O)CCCS)cc1,0.0,0.0463005304337
1404,#1508,S,l-phospholactate,CSZRNWHGZPKNKY-UWTATZPHSA-N,C[C@@H](OP(=O)(O)O)C(=O)O,0.0,0.0462797768414
5470,#5995,S,2-chloro-4-{[(1r*3z*7s*7as)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1h-pyrrolo[1*2-c][1*3]oxazol-3-ylidene]amino}-3-methylbenzonitrile,KALFKWQLCWAXJO-WCFLWFBJSA-N,Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl,0.0,0.0462742634118
3407,#3761,S,3*5-diaminophthalhydrazide,BAOICLZZDLLDRL-UHFFFAOYSA-N,Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1,0.0,0.0462631508708
6289,#6852,S,eliglustat,FJZZPCZKBUKGGU-AUSIDOKSSA-N,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,0.0,0.0462321192026
3988,#4408,S,voacamine,VCMIRXRRQJNZJT-VRMHCKLLSA-N,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,0.0,0.0462084077299
1381,#1480,S,1*2-dichloro-propane,KNKRKFALVUDBJE-GSVOUGTGSA-N,C[C@@H](Cl)CCl,0.0,0.0462048240006
3542,#3914,S,2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol,ZNYRFEPBTVGZDN-UHFFFAOYSA-N,COCCOCCOCCOCCO,0.0,0.0461820811033
1691,#1824,S,1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane,YFNKIDBQEZZDLK-UHFFFAOYSA-N,COCCOCCOCCOC,0.0,0.0461820811033
5825,#6358,S,2-(3-amino-2*5*6-trimethoxyphenyl)ethyl 5-chloro-2*4-dihydroxybenzoate,DFYGLJKFZQGYPA-UHFFFAOYSA-N,COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC,0.0,0.0461760424078
3180,#3499,S,thionicotinamide-adenine-dinucleotide,UQYPZLRUJKCREN-XCSFTKGKSA-O,NC(=S)c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.04617036134
5336,#5860,S,n-[1h-indol-3-yl-acetyl]aspartic acid,VAFNMNRKDDAKRM-NSHDSACASA-N,O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.0461249835789
132,#144,S,phenytoin,CXOFVDLJLONNDW-UHFFFAOYSA-N,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.0,0.046019308269
5600,#6127,S,methoxyundecylphosphinic acid,JBVUSHKPEBKWQP-UHFFFAOYSA-N,CCCCCCCCCCC[P@](=O)(O)OC,0.0,0.0459679961205
137,#149,S,clotrimazole,VNFPBHJOKIVQEB-UHFFFAOYSA-N,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.0,0.0459587872028
1094,#1171,S,ceftizoxime,NNULBSISHYWZJU-LDYMZIIASA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,0.0,0.0459520295262
5101,#5616,S,n-(3*5-dibromo-4-hydroxyphenyl)-4-hydroxy-3*5-dimethylbenzamide,HHFKUQZPNITQLU-UHFFFAOYSA-N,Cc1cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc(C)c1O,0.0,0.0459392406046
748,#802,S,buprenorphine,RMRJXGBAOAMLHD-IHFGGWKQSA-N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,0.0,0.0458174608648
3167,#3485,S,alpha-l-methyl-fucose,OHWCAVRRXKJCRB-CXNFULCWSA-N,CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0458000004292
3153,#3469,S,2-o-methyl fucose,YLAMTMNJXPWCQN-TYDWOXHJSA-N,CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O,0.0,0.0458000004292
2603,#2854,S,beta-l-methyl-fucose,OHWCAVRRXKJCRB-XUVCUMPTSA-N,CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0458000004292
663,#716,S,phensuximide,WLWFNJKHKGIJNW-UHFFFAOYSA-N,CN1C(=O)CC(c2ccccc2)C1=O,0.0,0.0457918979228
3697,#4093,S,2-amino-p-cresol,ZMXYNJXDULEQCK-UHFFFAOYSA-N,Cc1ccc(O)c(N)c1,0.0,0.0457848533988
4634,#5132,S,n-methyl-1-(2-thiophen-2-ylphenyl)methanamine,MRKJJEJYTBOUTH-UHFFFAOYSA-N,CNCc1ccccc1-c1cccs1,0.0,0.0457729324698
6064,#6612,S,5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6*7-dihydro-1h-pyrazolo[4*3-d]pyrimidin-5-yl)thiophene-2-sulfonamide,FENWRHVHBZQJGW-UHFFFAOYSA-N,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12,0.0,0.0457289814949
3792,#4195,S,s-propylamine-l-cysteine,RYOVYWMBACBGOD-ZCFIWIBFSA-N,NCCCSC[C@H](N)CO,0.0,0.0457176752388
5301,#5824,S,(2z*4e)-2-hydroxy-6-oxo-6-phenylhexa-2*4-dienoic acid,RDRDHXDYMGUCKE-UHFFFAOYSA-N,O=C(O)/C(O)=C\C=C\C(=O)c1ccccc1,0.0,0.0456368625164
673,#726,S,donepezil,ADEBPBSSDYVVLD-UHFFFAOYSA-N,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0.0,0.0456013716757
5106,#5621,S,1-benzyl-4-[(5*6-dimethoxy-1-indanon-2-yl)methyl]piperidine,ADEBPBSSDYVVLD-HXUWFJFHSA-N,COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2,0.0,0.0456013716757
3662,#4053,S,3-(mercaptomethylene)pyridine,MBXKCLHOVPXMCJ-UHFFFAOYSA-N,SCc1cccnc1,0.0,0.0456007681787
2716,#2981,S,2-pyridinethiol,WHMDPDGBKYUEMW-UHFFFAOYSA-N,Sc1ccccn1,0.0,0.0456007681787
3017,#3322,S,6-methylamino-5-nitroisocytosine,NMCMUSAXKISTKW-UHFFFAOYSA-N,CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-],0.0,0.045598257333
72,#82,S,carbidopa,TZFNLOMSOLWIDK-JTQLQIEISA-N,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,0.0,0.0455886907876
4469,#4964,S,d-phenylalanyl-n-(3-fluorobenzyl)-l-prolinamide,JGZSVYZIJHGHMA-MOPGFXCFSA-N,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(F)c1,0.0,0.0455526597798
1824,#1977,S,7-deazaguanine,LOSIULRWFAEMFL-UHFFFAOYSA-N,Nc1nc2c(c(=O)[nH]1)CC=N2,0.0,0.0455392636359
4543,#5040,S,2-(4-methylphenoxy)ethylphosphinate,SATOOOGJLDLPLZ-UHFFFAOYSA-N,Cc1ccc(OCC[P@H](=O)O)cc1,0.0,0.0455392375588
660,#713,S,diazepam,AAOVKJBEBIDNHE-UHFFFAOYSA-N,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0455050505698
6453,#7057,S,sacubitril,PYNXFZCZUAOOQC-UTKZUKDTSA-N,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,0.0,0.0455005988479
2856,#3145,S,1-ethoxy-2-(2-methoxyethoxy)ethane,CNJRPYFBORAQAU-UHFFFAOYSA-N,CCOCCOCCOC,0.0,0.0454468466341
6070,#6618,S,4-hydroxy-3-[(1s*3r)-3-hydroxy-1-phenylbutyl]-2h-chromen-2-one,ZUJMMGHIYSAEOU-SWLSCSKDSA-N,C[C@H](O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0,0.0454176589847
2539,#2781,S,3-fluoro-2-(phosphonooxy)propanoic acid,BNOCDEBUFVJMQI-UWTATZPHSA-N,O=C(O)[C@@H](CF)OP(=O)(O)O,0.0,0.0453897975385
781,#835,S,netilmicin,ZBGPYVZLYBDXKO-HILBYHGXSA-N,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O,0.0,0.0453846342862
1731,#1868,S,(2s*3s)-trans-2*3-dihydro-3-hydroxyanthranilic acid,XBTXTLKLSHACSS-PHDIDXHHSA-N,N[C@@H]1C(C(=O)O)=CC=C[C@H]1O,0.0,0.0453716479242
4839,#5339,S,5-(2-methoxyphenyl)-2-furoic acid,CHWVDGYLKPLBES-UHFFFAOYSA-N,COc1ccccc1-c1ccc(C(=O)O)o1,0.0,0.0453046187758
5426,#5951,S,(1s*6r)-3-{[3-(trifluoromethyl)-5*6-dihydro[1*2*4]triazolo[4*3-a]pyrazin-7(8h)-yl]carbonyl}-6-(2*4*5-trifluorophenyl)cyclohex-3-en-1-amine,NVVSPGQEXMJZIR-BMIGLBTASA-N,N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)cc1F,0.0,0.0452909432352
2266,#2469,S,1-hexadecanosulfonic acid,SSILHZFTFWOUJR-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCS(=O)(=O)O,0.0,0.0452889129519
2692,#2953,S,pterin cytosine dinucleotide,RBWYFPNWTRZKKZ-KIOPRYTQSA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0452666692436
2498,#2734,S,7-nitroindazole-2-carboxamidine,GFYAZUABYOOPCN-UHFFFAOYSA-N,N=C(N)n1cc2cccc([N+](=O)[O-])c2n1,0.0,0.0452546365559
1486,#1599,S,4-[hydroxy-[methyl-phosphinoyl]]-3-oxo-butanoic acid,MZTALSPOBPYJPG-UHFFFAOYSA-N,C[P@](=O)(O)CC(=O)CC(=O)O,0.0,0.0452452003956
5227,#5747,S,n~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3*4'-dicarboxamide,BOPSUAHGQHFKGG-UHFFFAOYSA-N,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,0.0,0.0451969131827
2012,#2182,S,methoxy arachidonyl fluorophosphonate,KWKZCGMJGHHOKJ-RUZDIDTESA-N,CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[P@](=O)(F)OC,0.0,0.0451655425131
2625,#2879,S,fr233623,OODDZQQDDOVCFD-SCLBCKFNSA-N,C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,0.0,0.0451649986207
4673,#5172,S,{4-[(2r)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone,VUWFJUJWAWMRQN-HXUWFJFHSA-N,O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1,0.0,0.0451482944191
2666,#2926,S,2*6-difluorobenzenesulfonamide,RVVVGGCOFWWDEL-UHFFFAOYSA-N,NS(=O)(=O)c1c(F)cccc1F,0.0,0.0451425686479
1532,#1647,S,d-galctopyranosyl-1-on,PHOQVHQSTUBQQK-MBMOQRBOSA-N,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0450810417533
3721,#4119,S,gluconolactone,PHOQVHQSTUBQQK-SQOUGZDYSA-N,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0450810417533
2545,#2787,S,para-toluene sulfonate,JOXIMZWYDAKGHI-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)O)cc1,0.0,0.0450657904148
4869,#5370,S,4-tert-butylbenzenesulfonic acid,LZQMCUIWYRQLOG-UHFFFAOYSA-N,CC(C)(C)c1ccc(S(=O)(=O)O)cc1,0.0,0.0450619608164
5289,#5812,S,5-chloro-6-methyl-n-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine,HIUOABSWQSUEGK-UHFFFAOYSA-N,Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl,0.0,0.0450350902975
1011,#1081,S,flumazenil,OFBIFZUFASYYRE-UHFFFAOYSA-N,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0.0,0.0450222678483
1589,#1712,S,7n-methyl-8-hydroguanosine-5'-diphosphate,QQODJOAVWUWVHJ-FCIPNVEPSA-N,CN1CN([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.045013923198
2688,#2949,S,lactose sialic acid,CILYIEBUXJIHCO-ZPXYJZJDSA-N,CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)(C(=O)O)C[C@H]1O,0.0,0.0450079664588
5262,#5783,S,6-chloro-4-(cyclohexyloxy)-3-isopropylquinolin-2(1h)-one,OQCFORGSZJSAEL-UHFFFAOYSA-N,CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,0.0,0.0449939407408
3397,#3747,S,2-fluoro-2-deoxy-beta-d-galactopyranosyl-beta-d-glucopyranose,KWMZPXRIEZDXAQ-DHRRBEGDSA-N,OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F,0.0,0.0449913591146
2041,#2213,S,dinor-n(omega)-hydroxy-l-arginine,RPHCSGPGZUWMRV-REOHCLBHSA-N,N=C(NO)NC[C@H](N)C(=O)O,0.0,0.044982958585
1202,#1291,S,aminorex,SYAKTDIEAPMBAL-UHFFFAOYSA-N,N=C1NCC(c2ccccc2)O1,0.0,0.044964402914
1168,#1257,S,4-methylaminorex,LJQBMYDFWFGESC-UHFFFAOYSA-N,CC1NC(=N)OC1c1ccccc1,0.0,0.044964402914
4169,#4630,S,hexaminolevulinate,RYQOILLJDKPETL-UHFFFAOYSA-N,CCCCCCOC(=O)CCC(=O)CN,0.0,0.0448783189058
996,#1066,S,clindamycin,KDLRVYVGXIQJDK-NOWPCOIGSA-N,CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,0.0448633283377
1391,#1493,S,7*8-diamino-nonanoic acid,KCEGBPIYGIWCDH-JGVFFNPUSA-N,C[C@H](N)[C@H](N)CCCCCC(=O)O,0.0,0.0448474027216
4225,#4695,S,fospropofol,QVNNONOFASOXQV-UHFFFAOYSA-N,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O,0.0,0.0448142960668
5215,#5734,S,(1r)-1*2*2-trimethylpropyl (r)-methylphosphinate,QZUGWOMGKDLYKO-ZCFIWIBFSA-N,C[C@@H](O[P@H](C)=O)C(C)(C)C,0.0,0.0448040701449
1717,#1852,S,leucine - reduced carbonyl,UNBMPKNTYKDYCG-ZCFIWIBFSA-N,CC(C)C[C@@H](C)N,0.0,0.0447479709983
6022,#6567,S,rel-(9r*12s)-9*10*11*12-tetrahydro-9*12-epoxy-1h-diindolo[1*2*3-fg:3'*2'*1'-kl]pyrrolo[3*4-i][1*6]benzodiazocine-1*3(2h)-dione,OTPNDVKVEAIXTI-IYBDPMFKSA-N,O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1,0.0,0.0447401069105
3591,#3973,S,7*8-dihydrobiopterin,FEMXZDUTFRTWPE-AWFVSMACSA-N,C[C@@H](O)[C@@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1,0.0,0.0447236634791
1412,#1517,S,(3r)-1-acetyl-3-methylpiperidine,XKFPNHDGLSYZRC-SSDOTTSWSA-N,CC(=O)N1CCC[C@@H](C)C1,0.0,0.0447059832513
5745,#6276,S,4-[4-(2*5-dioxo-pyrrolidin-1-yl)-phenylamino]-4-hydroxy-butyric acid,SUETUOGYOWOLNJ-NSHDSACASA-N,O=C(O)CC[C@H](O)Nc1ccc(N2C(=O)CCC2=O)cc1,0.0,0.044688269496
434,#468,S,lactulose,JCQLYHFGKNRPGE-FCVZTGTOSA-N,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0446743369102
2242,#2443,S,uridine,DRTQHJPVMGBUCF-ZAKLUEHWSA-N,O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0446382686496
4997,#5507,S,(4r*2s)-5'-(4-(4-chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline,RLNNFNGBXLTQOB-RBUKOAKNSA-N,O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)c1cccc2cnccc12,0.0,0.0446327887475
4565,#5062,S,4-(6-{[(1r)-1-(hydroxymethyl)propyl]amino}imidazo[1*2-b]pyridazin-3-yl)benzoic acid,KKZYGUVAFJCULH-CYBMUJFWSA-N,CC[C@H](CO)Nc1ccc2ncc(-c3ccc(C(=O)O)cc3)n2n1,0.0,0.0446298494935
808,#867,S,dopamine,VYFYYTLLBUKUHU-UHFFFAOYSA-N,NCCc1ccc(O)c(O)c1,0.0,0.0446267724037
3050,#3356,S,cp403700* (s)-1-{2-[(5-chloro-1h-indole-2-carbonyl)-amino]-3-phenyl-propionyl}-azetidine-3-carboxylate,RONLONYAIBUEKT-IBGZPJMESA-N,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.0446126647294
1026,#1096,S,rifaximin,NZCRJKRKKOLAOJ-IIBMFGDOSA-N,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0445997193456
1405,#1509,S,3-(oxalyl-amino)-naphthalene-2-carboxylic acid,DQBLKSRRWDWNKQ-UHFFFAOYSA-N,O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O,0.0,0.0445791333914
2983,#3285,S,vitamin b6 complexed with 2-amino-pentanoic acid,YYAMSLLSQINIQO-NSHDSACASA-N,CCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,0.0,0.0445781573653
3080,#3387,S,lactaldehyde,BSABBBMNWQWLLU-VKHMYHEASA-N,C[C@H](O)C=O,0.0,0.0445485860109
1759,#1900,S,(r)-propylene glycol,DNIAPMSPPWPWGF-GSVOUGTGSA-N,C[C@@H](O)CO,0.0,0.0445485860109
1493,#1606,S,1*2-propanediol,DNIAPMSPPWPWGF-UHFFFAOYSA-N,CC(O)CO,0.0,0.0445485860109
3558,#3930,S,s-1*2-propanediol,DNIAPMSPPWPWGF-VKHMYHEASA-N,C[C@H](O)CO,0.0,0.0445485860109
5804,#6337,S,2-(1h-pyrrol-1-ylcarbonyl)benzene-1*3*5-triol,RYGSNHBTZDYVSS-UHFFFAOYSA-N,O=C(c1c(O)cc(O)cc1O)n1cccc1,0.0,0.0445477254689
224,#241,S,minoxidil,ZFMITUMMTDLWHR-UHFFFAOYSA-N,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.0,0.0444615855813
4289,#4781,S,d-phenylalanyl-n-[(1s)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-l-prolinamide,KWPACVJPAFGBEQ-IKGGRYGDSA-N,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl,0.0,0.0443072915077
2441,#2670,S,s-ethyl-n-[4-(trifluoromethyl)phenyl]isothiourea,LCMOXIFARISMOH-UHFFFAOYSA-N,CCSC(=N)Nc1ccc(C(F)(F)F)cc1,0.0,0.0443027205765
2140,#2326,S,ethyl dimethyl ammonio propane sulfonate,NNCRHRDBFDCWPA-UHFFFAOYSA-O,CC[N+](C)(C)CCCS(=O)(=O)O,0.0,0.0442450530827
2562,#2808,S,4-methyl-5-hydroxyethylthiazole phosphate,OCYMERZCMYJQQO-UHFFFAOYSA-N,Cc1ncsc1CCOP(=O)(O)O,0.0,0.0441774837673
1967,#2133,S,2-(11-{2-[benzenesulfonyl-(3-methyl-butyl)-amino]-1-hydroxy-ethyl}-6*9-dioxo-2-oxa-7*10-diaza-bicyclo[11.2.2]heptadeca-1(16)*13(17)*14-trien-8-yl)-acetamide* inhibitor 2,HOUHLOFMBSYNBO-KKUQBAQOSA-N,CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1,0.0,0.0441353991628
5655,#6184,S,o-[2-(1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate,BWRRXOIACQYNEK-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)cc1,0.0,0.0440833568573
456,#492,S,sulindac,MLKXDPUZXIRXEP-UHFFFAOYSA-N,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0.0,0.0440812893212
5653,#6182,S,(1s*3r*4s*5s*7s)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}adamantane-1-carboxamide,MNVKIDPRYUGTTG-YINOZDTMSA-N,COc1ccc(OC(C)(C)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](C(N)=O)(C4)C3)cc1,0.0,0.0440797805786
2396,#2618,S,1-methoxy-2-(2-methoxyethoxy)ethane,SBZXBUIDTXKZTM-UHFFFAOYSA-N,COCCOCCOC,0.0,0.0440747886896
1214,#1305,S,3*4-methylenedioxyamphetamine,NGBBVGZWCFBOGO-UHFFFAOYSA-N,CC(N)Cc1ccc2c(c1)OCO2,0.0,0.044060908258
3140,#3454,S,benzenesulfonyl,JEHKKBHWRAXMCH-UHFFFAOYSA-N,O=[S@](O)c1ccccc1,0.0,0.0440459065139
2649,#2907,S,2-(phosphonooxy)butanoic acid,OETAGSCBSKODFW-GSVOUGTGSA-N,CC[C@@H](OP(=O)(O)O)C(=O)O,0.0,0.0440302789211
3495,#3860,S,n-acetyl serotonin,MVAWJSIDNICKHF-UHFFFAOYSA-N,CC(=O)NCCc1c[nH]c2ccc(O)cc12,0.0,0.0440235957503
2468,#2700,S,2-methyl-3-(2-aminothiazolo)propanal,KFMAJVLZSDMFBV-YFKPBYRVSA-N,C[C@H](C=O)Cc1csc(N)n1,0.0,0.0440003238618
2676,#2936,S,2'-deoxymaltose,FDCIWBIYHZDLEG-BBBNVXSOSA-N,OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0439795181155
1681,#1812,S,4-deoxylactose,DSYGIMVFFQCOQZ-PWALRWBGSA-N,OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)O1,0.0,0.0439795181155
341,#364,S,chlordiazepoxide,ANTSCNMPPGJYLG-UHFFFAOYSA-N,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,0.0,0.0439298227429
1699,#1833,S,norleucine phosphonate,NXTPDFMZKSLVRK-RXMQYKEDSA-N,CCCC[C@H](N)P(=O)(O)O,0.0,0.0438590720296
2788,#3064,S,1*3-thiazole-4-carboxylic acid,HMVYYTRDXNKRBQ-UHFFFAOYSA-N,O=C(O)c1cscn1,0.0,0.043824441731
5642,#6170,S,6-amino-4-(2-phenylethyl)-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,PBZAIUVFRISTSZ-UHFFFAOYSA-N,Nc1nc2c(CCc3ccccc3)c3nc[nH]c3cc2c(=O)[nH]1,0.0,0.0438129641116
3708,#4105,S,4-deoxy-d-glucuronic acid,OGDYCNQXUUBOMI-RFPGKLGKSA-N,O=C(O)[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1,0.0,0.0438095070422
2904,#3197,S,4*5-dehydro-l-iduronic acid,IAKKJSVSFCTLRY-KNCIQQCDSA-N,O=C(O)C1=C[C@H](O)[C@H](O)[C@@H](O)O1,0.0,0.0438095070422
2233,#2434,S,4-deoxy-d-mannuronic acid,IAKKJSVSFCTLRY-CJPQEGFPSA-N,O=C(O)C1=C[C@@H](O)[C@H](O)[C@H](O)O1,0.0,0.0438095070422
1873,#2032,S,4*5-dehydro-d-glucuronic acid,IAKKJSVSFCTLRY-OJIOTJFOSA-N,O=C(O)C1=C[C@@H](O)[C@H](O)[C@@H](O)O1,0.0,0.0438095070422
2108,#2291,S,1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane,DMDPGPKXQDIQQG-UHFFFAOYSA-N,COCCOCCOCCOCCOCCOC,0.0,0.0438068509102
2366,#2582,S,acetylphosphate,LIPOUNRJVLNBCD-UHFFFAOYSA-N,CC(=O)OP(=O)(O)O,0.0,0.0437962785363
90,#101,S,trospium,OYYDSUSKLWTMMQ-JKHIJQBDSA-N,O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,0.0,0.0437738671899
4670,#5169,S,3-{[(1r)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1*2-dione,MCBPNFWHHNJTGN-LLVKDONJSA-N,C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1,0.0,0.0437274351716
5398,#5923,S,4-(6-chloro-2*4-dioxo-1*2*3*4-tetrahydropyrimidin-5-yl) butyl phosphate,DAUATIBSDSXXHA-UHFFFAOYSA-N,O=c1[nH]c(Cl)c(CCCCOP(=O)(O)O)c(=O)[nH]1,0.0,0.043717648834
2470,#2702,S,phosphoglycolohydroxamic acid,BAXHHWZKQZIJID-UHFFFAOYSA-N,O=C(COP(=O)(O)O)NO,0.0,0.0437096208334
245,#264,S,timolol,BLJRIMJGRPQVNF-UHFFFAOYSA-N,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,0.0,0.0437075719237
775,#829,S,felbamate,WKGXYQFOCVYPAC-UHFFFAOYSA-N,NC(=O)OCC(COC(N)=O)c1ccccc1,0.0,0.0437004566193
2714,#2978,S,deoxycytidylyl-3'*5'-guanosine,OBCJQWSXSLYWHI-BSTSDWCZSA-N,Nc1ccn([C@H]2C[C@@H](O[P@@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3O)[C@H](CO)O2)c(=O)n1,0.0,0.0436662137508
4023,#4448,S,altropane,GTQLIPQFXVKRKJ-HZMVEIRTSA-N,COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I,0.0,0.0436595752835
3217,#3542,S,erythose-4-phosphate,NGHMDNPXVRFFGS-IMJSIDKUSA-N,O=C[C@H](O)[C@@H](O)COP(=O)(O)O,0.0,0.0436383932829
3424,#3782,S,skf 107457,IUDCAKKZLXFOQA-FDCFHUKCSA-N,COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C,0.0,0.0436282269657
162,#175,S,clemastine,YNNUSGIPVFPVBX-NHCUHLMSSA-N,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0.0,0.0436262264848
2144,#2330,S,2-(oxalyl-amino)-benzoic acid,QBYNNSFEMMNINN-UHFFFAOYSA-N,O=C(O)C(=O)Nc1ccccc1C(=O)O,0.0,0.043588411063
5320,#5844,S,[[cyclohexanesulfonyl-glycyl]-3[pyridin-4-yl-aminomethyl]alanyl]piperidine,KMUXFASJKPVMGU-HXUWFJFHSA-N,O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1,0.0,0.0435566566885
2220,#2419,S,cellotetraose,YQOYPGXRGJBUOY-FUTCZDBGSA-N,OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)OC(O)(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0435534194112
3021,#3326,S,bicine,FSVCELGFZIQNCK-UHFFFAOYSA-N,O=C(O)CN(CCO)CCO,0.0,0.0435296073556
428,#462,S,clonidine,GJSURZIOUXUGAL-UHFFFAOYSA-N,Clc1cccc(Cl)c1NC1=NCCN1,0.0,0.0434633903205
4872,#5373,S,6-(3-aminopropyl)-4*9-dimethylpyrrolo[3*4-c]carbazole-1*3(2h*6h)-dione,PKPNSCZPIWCHMW-UHFFFAOYSA-N,Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC3=O,0.0,0.0434567369521
215,#232,S,cetirizine,ZKLPARSLTMPFCP-UHFFFAOYSA-N,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.043448690325
4175,#4636,S,levocetirizine,ZKLPARSLTMPFCP-OAQYLSRUSA-N,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.043448690325
3617,#4003,S,3-fluorotyrosine,VIIAUOZUUGXERI-ZETCQYMHSA-N,N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O,0.0,0.0434280373156
6318,#6883,S,eugenol,RRAFCDWBNXTKKO-UHFFFAOYSA-N,C=CCc1ccc(O)c(OC)c1,0.0,0.0434095449746
2263,#2466,S,sucrose,CZMRCDWAGMRECN-MTNNYNCSSA-N,OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.043409280479
2056,#2229,S,3-phosphoglycerol,AWUCVROLDVIAJX-GSVOUGTGSA-N,O=P(O)(O)OC[C@H](O)CO,0.0,0.0433921553195
1442,#1550,S,glycerol-2-phosphate,DHCLVCXQIBBOPH-UHFFFAOYSA-N,O=P(O)(O)OC(CO)CO,0.0,0.0433921553195
6489,#7122,S,sodium glycerophosphate,AWUCVROLDVIAJX-UHFFFAOYSA-N,O=P(O)(O)OCC(O)CO,0.0,0.0433921553195
3780,#4182,S,n-benzyloxycarbonyl-l-serine-betalactone,TYRGLVWXHJRKMT-QMMMGPOBSA-N,C[C@H](NC(=O)OCc1ccccc1)C(=O)O,0.0,0.0433907099068
725,#779,S,ethanol,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,CCO,0.0,0.0433464758098
2251,#2454,S,pyrazole,WTKZEGDFNFYCGP-UHFFFAOYSA-N,c1cn[nH]c1,0.0,0.0433464758098
2130,#2315,S,2-butanol,BTANRVKWQNVYAZ-SCSAIBSYSA-N,CC[C@@H](C)O,0.0,0.0433464758098
3905,#4319,S,(r)-1-phenylethanol,WAPNOHKVXSQRPX-SSDOTTSWSA-N,C[C@@H](O)c1ccccc1,0.0,0.0433464758098
2721,#2986,S,1-bromopropane-2-ol,WEGOLYBUWCMMMY-VKHMYHEASA-N,C[C@H](O)CBr,0.0,0.0433464758098
3577,#3956,S,crotonaldehyde,MLUCVPSAIODCQM-UHFFFAOYSA-N,C/C=C/C=O,0.0,0.0433464758098
1891,#2052,S,isopropyl alcohol,KFZMGEQAYNKOFK-UHFFFAOYSA-N,CC(C)O,0.0,0.0433464758098
3435,#3794,S,n-(5-amino-5-carboxypentyl)glutamic acid,ZDGJAHTZVHVLOT-YUMQZZPRSA-N,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,0.0,0.0433259047568
1529,#1644,S,(2s)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1*1-diol,JPZQHIBHGCCNKS-QMMMGPOBSA-N,CSCC[C@H](N)C(O)(O)c1ccccn1,0.0,0.0433062165976
1163,#1252,S,5-methoxy-n*n-diisopropyltryptamine,DNBPMBJFRRVTSJ-UHFFFAOYSA-N,COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,0.0,0.0433031320572
3216,#3541,S,1-deoxy-ribofuranose-5'-phosphate,CYZZKTRFOOKUMT-WDCZJNDASA-N,O=P(O)(O)OC[C@H]1OC[C@@H](O)[C@@H]1O,0.0,0.0432953797281
829,#891,S,cinacalcet,VDHAWDNDOKGFTD-MRXNPFEDSA-N,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,0.0,0.0431668758392
4537,#5034,S,4-tert-butyl-n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]benzohydrazide,FVJUELRQTOWYRY-UHFFFAOYSA-N,CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1,0.0,0.0431643128395
5990,#6533,S,(1s)-1-amino-2-(1h-indol-3-yl)ethanol,WNWJSYYPDDQIQV-JTQLQIEISA-N,N[C@@H](O)Cc1c[nH]c2ccccc12,0.0,0.0431627519429
4025,#4450,S,pirfenidone,ISWRGOKTTBVCFA-UHFFFAOYSA-N,Cc1ccc(=O)n(-c2ccccc2)c1,0.0,0.0431469790637
5145,#5661,S,3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid,CYBAOBDVBPVSDJ-OWQGQXMQSA-N,CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C,0.0,0.0431266278028
6038,#6586,S,2*5-diphenylfuran-3*4-dicarboxylic acid,QPKYPOMZPFDBEZ-UHFFFAOYSA-N,O=C(O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)O,0.0,0.0430852063
5731,#6262,S,1-{[(1e)-(3-hydroxy-2-methyl-5-{[(trihydroxy-lambda^5^-phosphanyl)oxy]methyl}pyridin-4-yl)methylidene]amino}undecan-2-one,NFGPSQDCIMWBHR-UHFFFAOYSA-N,CCCCCCCCCC(=O)C/N=C/c1c(COP(=O)(O)O)cnc(C)c1O,0.0,0.0430809780955
4335,#4828,S,3-(1h-tetrazol-5-ylmethyl)-5*6*7*8-tetrahydro[1]benzothieno[2*3-d]pyrimidin-4(3h)-one,QSBQXAOOVSQABJ-UHFFFAOYSA-N,O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3,0.0,0.0430720150471
5443,#5968,S,4-[3-(4-chlorophenyl)-1h-pyrazol-5-yl]piperidine,GELALLNTKKLQLM-UHFFFAOYSA-N,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,0.0,0.0430293269455
2943,#3242,S,2-(acetylamino)-2-deoxy-4-o-beta-d-galactopyranosyl-alpha-d-glucopyranose,KFEUJDWYNGMDBV-DNXXAFDGSA-N,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,0.0,0.0430093631148
520,#564,S,isoflurophate,MUCZHBLJLSDCSD-UHFFFAOYSA-N,CC(C)OP(=O)(F)OC(C)C,0.0,0.0428868681192
3086,#3393,S,phenacetin,CPJSUEIXXCENMM-UHFFFAOYSA-N,CCOc1ccc(NC(C)=O)cc1,0.0,0.0428865067661
1977,#2143,S,methyl-2-s-(alpha-d-mannopyranosyl)-2-thio-alpha-d-mannopyranoside,WAYOKHSZGNFKSX-JGVJERAOSA-N,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.042859364301
2046,#2219,S,n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl),JJVQUUYZGJWBPW-UHFFFAOYSA-N,CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1,0.0,0.0428419969976
4391,#4884,S,(2s*3s)-3-(4-fluorophenyl)-2*3-dihydroxypropanoic acid,DWYLYIVEFVSGCP-YUMQZZPRSA-N,O=C(O)[C@@H](O)[C@@H](O)c1ccc(F)cc1,0.0,0.0428375005722
4746,#5246,S,18-chloro-11*12*13*14-tetrahydro-1h*10h-8*4-(azeno)-9*15*1*3*6-benzodioxatriazacycloheptadecin-2-one,JRSWWYITYIOHOP-UHFFFAOYSA-N,O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1,0.0,0.0428333245218
3482,#3847,S,3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid,ZUXCIPRCLKZSHS-NYNCVSEMSA-N,O=C(O)CCc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c1O,0.0,0.0428222157061
313,#335,S,chloramphenicol,WIIZWVCIJKGZOK-RKDXNWHRSA-N,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.0,0.0427358411252
3141,#3455,S,cilomilast,CFBUZOUXXHZCFB-OYOVHJISSA-N,COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,0.0,0.0427291765809
4448,#4942,S,d-phenylalanyl-n-{4-[amino(iminio)methyl]benzyl}-l-prolinamide,VZFTWWJAUZOJDH-MOPGFXCFSA-N,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,0.0,0.0427121445537
5994,#6538,S,trans-(1s*2s)-2-amino-1*2*3*4-tetrahydronaphthalen-1-ol,IIMSEFZOOYSTDO-UWVGGRQHSA-N,N[C@H]1CCc2ccccc2[C@@H]1O,0.0,0.0426805317402
5011,#5521,S,cis-(1r*2s)-2-amino-1*2*3*4-tetrahydronaphthalen-1-ol,IIMSEFZOOYSTDO-VHSXEESVSA-N,N[C@H]1CCc2ccccc2[C@H]1O,0.0,0.0426805317402
535,#580,S,fluorescein,GNBHRKFJIUUOQI-UHFFFAOYSA-N,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,0.0,0.0425780341029
4994,#5504,S,bis-1*2-{[(z)-2carboxy-2-methyl-1*3-dioxane]-5-yloxycarbonyl}-piperazine,GNQQJZKGGHOMBD-CCNNFCOFSA-N,C[C@]1(C(=O)O)OC[C@H](OC(=O)N2CCN(C(=O)O[C@H]3CO[C@@](C)(C(=O)O)OC3)CC2)CO1,0.0,0.0425732918084
842,#904,S,amlexanox,SGRYPYWGNKJSDL-UHFFFAOYSA-N,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0.0,0.042556617409
885,#948,S,mequitazine,HOKDBMAJZXIPGC-UHFFFAOYSA-N,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,0.0,0.0425486117601
5680,#6210,S,n-[(2r)-2-{[(2s)-2-(1*3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-n-hydroxyformamide,QDDZLTVSNABZIK-ZBFHGGJFSA-N,CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1,0.0,0.0424871556461
517,#561,S,galantamine,ASUTZQLVASHGKV-JDFRZJQESA-N,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0.0,0.0424751490355
3770,#4171,S,n-acetylhistamine,XJWPISBUKWZALE-UHFFFAOYSA-N,CC(=O)NCCc1cnc[nH]1,0.0,0.0424720868468
3932,#4350,S,metamizole,LVWZTYCIRDMTEY-UHFFFAOYSA-N,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,0.0,0.0424666143954
4897,#5401,S,(r)-(+)9b-(3-methyl)phenyl-2*3-dihydrothiazolo[2*3-a]isoindol-5(9bh)-one,FQVDJZWFSZSGGA-QGZVFWFLSA-N,Cc1cccc([C@]23SCCN2C(=O)c2ccccc23)c1,0.0,0.0424418449402
5561,#6087,S,2-((3'-methyl-4'-hydroxyphenyl)azo)benzoic acid,SBSCJWJICRGLIV-UHFFFAOYSA-N,Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O,0.0,0.0424185395241
3443,#3802,S,cra_9076,BVTBOJXEAPSOEB-UHFFFAOYSA-N,Cc1cc(Br)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1,0.0,0.0423970222473
1306,#1402,S,molindone,KLPWJLBORRMFGK-UHFFFAOYSA-N,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0.0,0.0423042327166
3345,#3690,S,4-hydroxy-2-butanone,LVSQXDHWDCMMRJ-UHFFFAOYSA-N,CC(=O)CCO,0.0,0.0422627441585
2743,#3012,S,n-dimethyl-lysine,XXEWFEBMSGLYBY-SSDOTTSWSA-N,CN(C)CCCC[C@@H](N)C(=O)O,0.0,0.0422568581998
1390,#1492,S,n-methyl-lysine,PQNASZJZHFPQLE-ZCFIWIBFSA-N,CNCCCC[C@@H](N)C(=O)O,0.0,0.0422568581998
5111,#5626,S,2*3*17beta-trihydroxy-1*3*5(10)-estratriene,DILDHNKDVHLEQB-XSSYPUMDSA-N,C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,0.0422497503459
2793,#3072,S,(2s)-hydroxy(4-hydroxyphenyl)ethanenitrile,HOOOPXDSCKBLFG-MRVPVSSYSA-N,N#C[C@@H](O)c1ccc(O)cc1,0.0,0.042217489332
6224,#6786,S,hexamethonium,VZJFGSRCJCXDSG-UHFFFAOYSA-N,C[N+](C)(C)CCCCCC[N+](C)(C)C,0.0,0.0421776100993
1248,#1339,S,diprenorphine,OIJXLIIMXHRJJH-KNLIIKEYSA-N,CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,0.0,0.0421775504947
5259,#5780,S,6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1h)-one,CLKFNGKDJYMUPK-UHFFFAOYSA-N,CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,0.0,0.0421411581337
2931,#3225,S,5-deoxyflavanone,FURUXTVZLHCCNA-AWEZNQCLSA-N,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,0.0,0.0421032160521
1959,#2125,S,2-fluoroaniline,FTZQXOJYPFINKJ-UHFFFAOYSA-N,Nc1ccccc1F,0.0,0.0420893616974
4419,#4913,S,1-(5-oxo-2*3*5*9b-tetrahydro-1h-pyrrolo[2*1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1h-pyrazol-3-yl)-urea,IWOOJEZSDPRYAZ-WFASDCNBSA-N,O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O,0.0,0.0420420840383
339,#362,S,hexylcaine,DKLKMKYDWHYZTD-UHFFFAOYSA-N,CC(CNC1CCCCC1)OC(=O)c1ccccc1,0.0,0.0420269072056
6249,#6811,S,etamivan,BQJODPIMMWWMFC-UHFFFAOYSA-N,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0.0,0.041966214776
5389,#5914,S,(2r)-3-{[(benzylamino)carbonyl]amino}-2-hydroxypropanoic acid,KGFDIRSBGRVEFZ-SECBINFHSA-N,O=C(NCc1ccccc1)NC[C@@H](O)C(=O)O,0.0,0.0418993681669
2273,#2476,S,n-[2(s)-cyclopentyl-1(r)-hydroxy-3(r)methyl]-5-[(2(s)-tertiary-butylamino-carbonyl)-4-(n1-(2)-(n-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethyl-pentanamide,SQZXWXXIPWXBCL-OJZNMFIDSA-N,C[C@@H]1CC[C@H](O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O)CN1CCN(C(=O)c2cnc(N3CCN(C)CC3)c(Cl)n2)C[C@@H]1C(=O)NC(C)(C)C,0.0,0.0418206900358
2487,#2722,S,dazoxiben,XQGZSYKGWHUSDH-UHFFFAOYSA-N,O=C(O)c1ccc(OCCn2ccnc2)cc1,0.0,0.0417543202639
2542,#2784,S,5-(1-carboxy-1-phosphonooxy-ethoxyl)-shikimate-3-phosphate,QUQKBSPZUVNKIF-CLIVKXMMSA-N,C[C@@](O[C@H]1CC(C(=O)O)=C[C@H](OP(=O)(O)O)[C@@H]1O)(OP(=O)(O)O)C(=O)O,0.0,0.0417316034436
2338,#2554,S,dansylamide,TYNBFJJKZPTRKS-UHFFFAOYSA-N,CN(C)c1cccc2c(S(N)(=O)=O)cccc12,0.0,0.0416890531778
3151,#3467,S,(2r*3r*4s*5r)-2-acetamido-3*4-dihydroxy-5-hydroxymethyl-piperidinium,IWVRQJNSUOIUFV-HSNKUXOKSA-N,CC(=O)N[C@@H]1NC[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0416789390147
849,#911,S,mercaptopurine,GLVAUDGFNGKCSF-UHFFFAOYSA-N,S=c1nc[nH]c2nc[nH]c12,0.0,0.0416184514761
4187,#4650,S,cangrelor,PAEBIVWUMLRPSK-IDTAVKCVSA-N,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.041536167264
4910,#5415,S,(6-methyl-3*4-dihydro-2h-chromen-2-yl)methylphosphinate,QTHZTDVLJRQOGF-JTQLQIEISA-N,Cc1ccc2c(c1)CC[C@@H](C[P@H](=O)O)O2,0.0,0.0415259376168
1753,#1894,S,k-252a,KOZFSFOOLUUIGY-SOLYNIJKSA-N,COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0,0.0414975658059
1530,#1645,S,n-(sulfanylacetyl)tyrosylprolylmethioninamide,LNLWXWOYQHAKTD-ULQDDVLXSA-N,CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O,0.0,0.0414769612253
170,#184,S,etomidate,NPUKDXXFDDZOKR-LLVKDONJSA-N,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,0.0,0.0414710454643
657,#710,S,natamycin,NCXMLFZGDNKEPB-YWDKRKKXSA-N,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O,0.0,0.041449598968
1484,#1597,S,{4-[2-acetylamino-2-(3-carbamoyl-2-cyclohexylmethoxy-6*7*8*9-tetrahydro-5h-benzocyclohepten-5ylcarbamoyl)-ethyl]-2-phosphono-phenyl}-phosphonic acid,SPSGYTWOIGAABK-RPBOFIJWSA-N,CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21,0.0,0.0414420105517
6261,#6824,S,cloperastine,FLNXBVJLPJNOSI-UHFFFAOYSA-N,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.0,0.0414292551577
5251,#5772,S,(2r)-2-(4-chlorophenyl)-2-phenylethanamine,PNKKPFLBOWGVSF-CQSZACIVSA-N,NC[C@H](c1ccccc1)c1ccc(Cl)cc1,0.0,0.0414223261178
1445,#1553,S,pantothenic acid,GHOKWGTUZJEAQD-UHFFFAOYSA-N,CC(C)(CO)C(O)C(=O)NCCC(=O)O,0.0,0.0414010584354
3448,#3809,S,sparsomycin,XKLZIVIOZDNKEQ-YGWIHHTISA-N,CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0.0,0.0412811115384
3349,#3694,S,deamido-nad+,SENPVEZBRZQVST-AAIUHBJKSA-O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.0412472337484
3326,#3669,S,cpad,LFERELMXERXKKQ-NYTQINMXSA-N,NC(=O)c1cccc([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)n1,0.0,0.0412472337484
2464,#2696,S,5-beta-d-ribofuranosylnicotinamide adenine dinucleotide,UINNILASBHZOTM-NYTQINMXSA-N,NC(=O)c1cncc([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1,0.0,0.0412472337484
2141,#2327,S,bromo-dodecanol,ASIDMJNTHJYVQJ-UHFFFAOYSA-N,OCCCCCCCCCCCCBr,0.0,0.041182551533
5777,#6309,S,methyl-phosphonic acid mono-(4-nitro-phenyl) ester,VJPXTXIEAOSJBR-UHFFFAOYSA-N,C[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0411370582879
6518,#7157,S,pirarubicin,KMSKQZKKOZQFFG-YXRRJAAWSA-N,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,0.0,0.0411279574037
2230,#2430,S,4-methylthio-alpha-d-mannose,UYUQSQYXZFSOEM-IBISWUOJSA-N,CS[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,0.0,0.0411276482046
6511,#7149,S,domiphen,YXUPZGKORWTXID-UHFFFAOYSA-N,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,0.0,0.0411257073283
4346,#4839,S,2-(2-hydroxy-cyclopentyl)-pent-4-enal,NEWBFDLFXDTFGD-AEJSXWLSSA-N,C=CC[C@@H](C=O)[C@H]1CCC[C@@H]1O,0.0,0.0410956069827
5925,#6466,S,4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid,XFYYQDHEDOXWGA-UHFFFAOYSA-N,O=C(O)CCC(=O)Nc1ccc(Br)cn1,0.0,0.0410568378866
3561,#3934,S,{(1s)-1-benzyl-4-[3-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-(s)-propylcarbamoyl]-2-oxo-5-phenyl-pentyl}-carbamic acid tert-butyl ester,DDOOHEYBNHOFCV-QNRWOPMTSA-N,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O,0.0,0.0410296358168
4230,#4702,S,sparteine,SLRCCWJSBJZJBV-AJNGGQMLSA-N,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1,0.0,0.0410272032022
2021,#2193,S,[cyclohexylethyl]-[[[[4-[2-methyl-1-imidazolyl-butyl]phenyl]acetyl]-seryl]-lysinyl]-amine,WHLPIOSHBKQGHA-LOYHVIPDSA-N,Cc1nccn1CCCCc1ccc(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCCC2CCCCC2)cc1,0.0,0.0410227328539
5258,#5779,S,6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2(1h)-one,BNZHKKGOSYAQSW-UHFFFAOYSA-N,CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,0.0,0.0409763492644
1807,#1959,S,1*2-di-n-pentanoyl-sn-glycero-3-dithiophosphocholine,WEXRBKRFCBLWEL-MRXNPFEDSA-O,CCCCC(=O)OC[C@H](CO[P@](=S)(S)OCC[N+](C)(C)C)OC(=O)CCCC,0.0,0.0409730114043
3931,#4349,S,dantron,QBPFLULOKWLNNW-UHFFFAOYSA-N,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0.0,0.0409623421729
6043,#6591,S,4-[3-(4-chlorophenyl)-2*1-benzisoxazol-5-yl]pyrimidin-2-amine,AQVFETGXIRKVAQ-UHFFFAOYSA-N,Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1,0.0,0.040948305279
3072,#3378,S,morpholine-4-carboxylic acid [1s-(2-benzyloxy-1r-cyano-ethylcarbamoyl)-3-methyl-butyl]amide,LXEDKIMJQBOMSU-MOPGFXCFSA-N,CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1,0.0,0.0409368015826
3390,#3740,S,lauryl dimethylamine-n-oxide,SYELZBGXAIXKHU-UHFFFAOYSA-N,CCCCCCCCCCCC[N+](C)(C)[O-],0.0,0.0409182421863
5627,#6154,S,4-[5-(2-carboxy-1-formyl-ethylcarbamoyl)-pyridin-3-yl]-benzoic acid,JNRAPROKLOUIRA-AWEZNQCLSA-N,O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1,0.0,0.0409108698368
2612,#2864,S,5-(aminomethyl)-2-methylpyrimidin-4-amine,OZOHTVFCSKFMLL-UHFFFAOYSA-N,Cc1ncc(CN)c(N)n1,0.0,0.0408917330205
483,#520,S,dexmedetomidine,CUHVIMMYOGQXCV-NSHDSACASA-N,Cc1cccc([C@H](C)c2c[nH]cn2)c1C,0.0,0.0408479012549
5685,#6215,S,4-amino-7*7-dimethyl-7*8-dihydroquinazolin-5(6h)-one,DYPFWRCGECJCBK-UHFFFAOYSA-N,CC1(C)CC(=O)c2c(N)ncnc2C1,0.0,0.040817078203
3733,#4132,S,(s)-2-[(r)-3-amino-4-(2-fluorophenyl)butyryl]-1*2*3*4-tetrahydroisoquinoline-3-carboxamide,OEVYDSSAPNIURZ-AEFFLSMTSA-N,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](N)Cc1ccccc1F,0.0,0.04076885432
2958,#3258,S,ethanesulfonic acid,CCIVGXIOQKPBKL-UHFFFAOYSA-N,CCS(=O)(=O)O,0.0,0.0407478362322
5069,#5580,S,phosphonic acid 2-dodecanoylamino-hexyl ester propyl ester,SLLQAGCLXXPCKZ-LJQANCHMSA-N,CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO,0.0,0.0406230576336
2040,#2212,S,carba-nicotinamide-adenine-dinucleotide,DGPLSUKWXXSBCU-QQWIQQAJSA-O,NC(=O)c1ccc[n+]([C@H]2C[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c1,0.0,0.0406230501831
4285,#4776,S,n-(5-(4-chloro-3-(2-hydroxy-ethylsulfamoyl)- phenylthiazole-2-yl)-acetamide,JFVNFXCESCXMBC-UHFFFAOYSA-N,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,0.0,0.0406034588814
4263,#4748,S,mafenide,TYMRLRRVMHJFTF-UHFFFAOYSA-N,NCc1ccc(S(N)(=O)=O)cc1,0.0,0.0406014323235
1559,#1679,S,l-xylulose 5-phosphate,YPXGTKHZRCDZTL-UOWFLXDJSA-N,C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0405660904944
5929,#6470,S,n-(4-bromo-2-{[(3r*5s)-3*5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide,DELARNBPJXTDBD-IYBDPMFKSA-N,C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1,0.0,0.0405345521867
4274,#4764,S,triethylenetetramine,VILCJCGEZXAXTO-UHFFFAOYSA-N,NCCNCCNCCN,0.0,0.0405264757574
3844,#4251,S,anilinomethyl gluco-phenylimidazole,ADKWVGPRAQKVKB-YIYPIFLZSA-N,OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn21,0.0,0.0404815301299
2611,#2863,S,sphingosine,WWUZIQQURGPMPG-MSOLQXFVSA-N,CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](N)CO,0.0,0.0404575243592
2689,#2950,S,benzylsulfinic acid,NVSONFIVLCXXDH-UHFFFAOYSA-N,O=[S@](O)Cc1ccccc1,0.0,0.0404062792659
3677,#4071,S,3-phosphoglyceric acid,OSJPPGNTCRNQQC-REOHCLBHSA-N,O=C(O)[C@@H](O)COP(=O)(O)O,0.0,0.0404026545584
1386,#1487,S,2-phosphoglyceric acid,GXIURPTVHJPJLF-UWTATZPHSA-N,O=C(O)[C@@H](CO)OP(=O)(O)O,0.0,0.0404026545584
3688,#4083,S,phosphonoserine,BZQFBWGGLXLEPQ-REOHCLBHSA-N,N[C@@H](COP(=O)(O)O)C(=O)O,0.0,0.0404026545584
2025,#2197,S,phosphonothreonine,USRGIUJOYOXOQJ-STHAYSLISA-N,C[C@H](OP(=O)(O)O)[C@@H](N)C(=O)O,0.0,0.0404026545584
2600,#2850,S,n-octanoyl-b-d-fructofuranosyl-a-d-glucopyranoside*sucrose monocaproylate,AWSYOWHJNGZJGU-WPZSKCEQSA-N,CCCCCCCC(=O)OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,0.0,0.0403966456652
1909,#2071,S,3'-o-n-octanoyl-a-d-glucopyranosyl-b-d-fructofuranoside,NMVDZWILYFXVBZ-GKXIIZDWSA-N,CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O,0.0,0.0403966456652
1757,#1898,S,sulfopyruvate,BUTHMSUEBYPMKJ-UHFFFAOYSA-N,O=C(O)C(=O)CS(=O)(=O)O,0.0,0.0403745360672
4654,#5152,S,n-(3-cyano-4*5*6*7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide,YVYPYORTKAIUGJ-UHFFFAOYSA-N,N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2,0.0,0.0403735041618
1812,#1965,S,1*2-dihydroxybenzene,YCIMNLLNPGFGHC-UHFFFAOYSA-N,Oc1ccccc1O,0.0,0.0403197482228
4153,#4610,S,pixantrone,PEZPMAYDXJQYRV-UHFFFAOYSA-N,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,0.0,0.0403179675341
602,#652,S,benzquinamide,JSZILQVIPPROJI-UHFFFAOYSA-N,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,0.0,0.0403137989342
1690,#1823,S,l-n(omega)-nitroarginine-(4r)-amino-l-proline amide,IUFRDGFKAVLPFZ-CSMHCCOUSA-N,N=C(NCCC[C@H](N)C(=O)N[C@H]1CN[C@H](C(N)=O)C1)N[N+](=O)[O-],0.0,0.0402464531362
5649,#6177,S,n-dodecanoyl-l-tyrosine,SVQAZCRYIXURJT-IBGZPJMESA-N,CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0,0.0402210503817
4339,#4832,S,1-decane-sulfonic-acid,KVGOXGQSTGQXDD-UHFFFAOYSA-N,CCCCCCCCCCS(=O)(=O)O,0.0,0.0402115546167
3873,#4282,S,2-oxoquinoline,LISFMEBWQUVKPJ-UHFFFAOYSA-N,O=c1ccc2ccccc2[nH]1,0.0,0.0402071550488
4518,#5015,S,(3z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1h-pyrrol-2-ylmethylene)-1*3-dihydro-2h-indol-2-one,AYSXURJZVXBSRV-UHFFFAOYSA-N,COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O,0.0,0.0401987358928
5573,#6099,S,4-methyl-7*8-dihydro-5h-thiopyrano[4*3-d]pyrimidin-2-amine,ONZWAEXRMZGFAN-UHFFFAOYSA-N,Cc1nc(N)nc2c1CSCC2,0.0,0.0401874706149
3474,#3838,S,cb1954,WOCXQMCIOTUMJV-UHFFFAOYSA-N,NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0401221141219
2424,#2651,S,2-propyl-aniline,WKURVXXDGMYSDP-UHFFFAOYSA-N,CCCc1ccccc1N,0.0,0.0401026569307
4558,#5055,S,7-hydroxy-4-methyl-2h-chromen-2-one,HSHNITRMYYLLCV-UHFFFAOYSA-N,Cc1cc(=O)oc2cc(O)ccc12,0.0,0.040100350976
1090,#1167,S,cefonicid,DYAIAHUQIPBDIP-AXAPSJFSSA-N,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,0.0,0.0400224179029
2578,#2826,S,(2-[2-ketopropylthio]ethanesulfonate,CRNXHFXAXBWIRH-UHFFFAOYSA-N,CC(=O)CSCCS(=O)(=O)O,0.0,0.0400105565786
4889,#5391,S,(3*4-dihydroxy-2-nitrophenyl)(phenyl)methanone,ICLKAUQIPVFHOI-UHFFFAOYSA-N,O=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-],0.0,0.0398885533214
1907,#2068,S,2-methoxyestradiol,CQOQDQWUFQDJMK-WRWXEFHESA-N,COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0.0,0.0398836620152
3196,#3518,S,4'-phosphopantetheine,JDMUPRLRUUMCTL-VIFPVBQESA-N,CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS,0.0,0.039877936244
4219,#4688,S,methacholine,NZWOPGCLSHLLPA-UHFFFAOYSA-N,CC(=O)OC(C)C[N+](C)(C)C,0.0,0.0398523285985
1462,#1573,S,monoisopropylphosphorylserine,DALHHSOTZKMXMV-RXMQYKEDSA-N,CC(C)O[P@@](=O)(O)OC[C@@H](N)C(=O)O,0.0,0.03984278813
3772,#4173,S,derivative of aklanonic acid methyl ester (aame),SIHNJMGWRHPFAZ-XHDPSFHLSA-N,CC[C@H](O)C[C@@H](O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O,0.0,0.0398024655879
4105,#4554,S,scv-07,CATMPQFFVNKDEY-YPMHNXCESA-N,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,0.0,0.0397884808481
4718,#5217,S,3-({[(1z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid,HNYXMVDBRIIJGT-UHFFFAOYSA-N,COc1ccccc1/C=N\OCCC(=O)O,0.0,0.0397842563689
187,#201,S,vindesine,HHJUWIANJFBDHT-KOTLKJBCSA-N,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,0.0397816337645
4088,#4528,S,histamine dihydrochloride,NTYJJOPFIAHURM-UHFFFAOYSA-N,NCCc1cnc[nH]1,0.0,0.0397445634007
5710,#6241,S,s-palmitoyl-l-cysteine,FRAMWPHPFIXRCP-KRWDZBQOSA-N,CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(=O)O,0.0,0.0397386588156
2740,#3009,S,m-(n*n*n-trimethylammonio)-2*2*2-trifluoro-1*1-dihydroxyethylbenzene,KGVDBJQLTHWAJF-UHFFFAOYSA-N,C[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1,0.0,0.0396951027215
5648,#6176,S,6*7*8*9-tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[b]pyran-2-one,YKJXQZGJGDTEOC-AWEZNQCLSA-N,CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2,0.0,0.039694532752
1749,#1889,S,butan-1-ol,LRHPLDYGYMQRHN-UHFFFAOYSA-N,CCCCO,0.0,0.039672523737
4506,#5001,S,(4r)-4-(3-hydroxyphenyl)-n*n*7*8-tetramethyl-3*4-dihydroisoquinoline-2(1h)-carboxamide,HPVCRUIDFODATB-LJQANCHMSA-N,Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1,0.0,0.0396719239652
4639,#5137,S,(2s)-3-[(9h-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid,ZHFDVDMCVXUGGF-NSHDSACASA-N,C[C@@H](CON=C1c2ccccc2-c2ccccc21)C(=O)O,0.0,0.0396243035793
240,#259,S,norepinephrine,SFLSHLFXELFNJZ-QMMMGPOBSA-N,NC[C@H](O)c1ccc(O)c(O)c1,0.0,0.0396074056625
2854,#3142,S,2*6-diaminoquinazolin-4(3h)-one,YCRCNZBZUQLULA-UHFFFAOYSA-N,Nc1ccc2nc(N)nc(O)c2c1,0.0,0.0395979620516
3998,#4418,S,brecanavir,JORVRJNILJXMMG-OLNQLETPSA-N,Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,0.0,0.0395675264299
6498,#7135,S,cefroxadine,RDMOROXKXONCAL-UEKVPHQBSA-N,COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0.0,0.0395509041846
336,#359,S,dronabinol,CYQFCXCEBYINGO-IAGOWNOFSA-N,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,0.0,0.0395430698991
2871,#3163,S,9-beta-d-xylofuranosyl-adenine,OIRDTQYFTABQOQ-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0395357385278
76,#86,S,vidarabine,OIRDTQYFTABQOQ-UHTZMRCNSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0395357385278
489,#527,S,adenosine,OIRDTQYFTABQOQ-KQYNXXCUSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0395357385278
3410,#3765,S,fructose,RFSUNEUAIZKAJO-AZGQCCRYSA-N,OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O,0.0,0.0395288392901
186,#200,S,ibutilide,ALOBUEHUHMBRLE-UHFFFAOYSA-N,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0,0.0394962653518
4885,#5386,S,3-[1-(3-aminopropyl)-1h-indol-3-yl]-4-(1h-indol-3-yl)-1h-pyrrole-2*5-dione,APYXQTXFRIDSGE-UHFFFAOYSA-N,NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,0.0394926220179
1729,#1865,S,butyramide,DNSISZSEWVHGLH-UHFFFAOYSA-N,CCCC(N)=O,0.0,0.039490070194
4422,#4916,S,5-(dodecylthio)-1h-1*2*3-triazole-4-carboxylic acid,IEZPFPQAXAREGM-UHFFFAOYSA-N,CCCCCCCCCCCCSc1[nH]nnc1C(=O)O,0.0,0.0394430719316
2546,#2788,S,1-benzyl-5-methoxy-2-methyl-1h-indol-3-yl)-acetic acid,ZEKCBTQHDTUHRJ-UHFFFAOYSA-N,COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1,0.0,0.039433028549
6508,#7146,S,bilastine,ACCMWZWAEFYUGZ-UHFFFAOYSA-N,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,0.0,0.0394290648401
222,#239,S,nitisinone,OUBCNLGXQFSTLU-UHFFFAOYSA-N,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0393739305437
4318,#4811,S,1-((2-hydroxyethoxy)methyl)-5-(phenylthio)pyrimidine-2*4(1h*3h)-dione,YWJXYUXIPSIOGG-UHFFFAOYSA-N,O=c1[nH]c(=O)n(COCCO)cc1Sc1ccccc1,0.0,0.039338324219
2229,#2429,S,7-hydroxy-2-oxo-chromene-3-carboxylic acid ethyl ester,IETDBZQIWIJQJG-UHFFFAOYSA-N,CCOC(=O)c1cc2ccc(O)cc2oc1=O,0.0,0.0393155664206
419,#451,S,carbamazepine,FFGPTBGBLSHEPO-UHFFFAOYSA-N,NC(=O)N1c2ccccc2C=Cc2ccccc21,0.0,0.039306987077
5050,#5561,S,(3as*4r*9br)-2*2-difluoro-4-(4-hydroxyphenyl)-1*2*3*3a*4*9b-hexahydrocyclopenta[c]chromen-8-ol,QJSMFUTULGSHNQ-ZOBUZTSGSA-N,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1,0.0,0.0392924398184
2739,#3008,S,7n-methyl-8-hydroguanosine-5'-triphosphate,BUJQMJUTTBGELS-FCIPNVEPSA-N,CN1CN([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.039274841547
4821,#5321,S,ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate,LNRMJBWADUSJTA-UHFFFAOYSA-N,CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1,0.0,0.0392013080418
2328,#2540,S,domoic acid,VZFRNCSOCOPNDB-XZUYRWCXSA-N,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0.0,0.0391942337155
612,#662,S,propiomazine,UVOIBTBFPOZKGP-UHFFFAOYSA-N,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,0.0,0.0391772352159
2341,#2557,S,n-allyl-aniline,LQFLWKPCQITJIH-UHFFFAOYSA-N,C=CCNc1ccccc1,0.0,0.0391502715647
548,#593,S,sufentanil,GGCSSNBKKAUURC-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,0.0,0.0391271859407
4257,#4737,S,dimercaprol,WQABCVAJNWAXTE-UHFFFAOYSA-N,OCC(S)CS,0.0,0.0391142517328
6190,#6748,S,glycerol phenylbutyrate,ZSDBFLMJVAGKOU-UHFFFAOYSA-N,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,0.0,0.0390808358788
2605,#2856,S,4-nitrophenyl-ara,DUYYBTBDYZXISX-UKKRHICBSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,0.0,0.0390700995922
4462,#4956,S,n-[(5r*14r)-5-amino-5*14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7*11~]docosa-1(21)*7(22)*8*10*17*19-hexaen-19-yl]-n-methylmethanesulfonamide,QWDOKZPZLWNULU-MZNJEOGPSA-N,C[C@@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,0.0,0.0390470214188
5587,#6114,S,2-(4-dimethylaminophenyl)diazenylbenzoic acid,CEQFOVLGLXCDCX-UHFFFAOYSA-N,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,0.0,0.0390278473496
5072,#5586,S,2-[(1r)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1*3-dioxoisoindoline-5-carboxylic acid,QISJEFYTLZTWIQ-CQSZACIVSA-N,O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)O)C2=O,0.0,0.0390150435269
1291,#1387,S,bacampicillin,PFOLLRNADZZWEX-FFGRCDKISA-N,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,0.039013300091
6239,#6801,S,fenspiride,FVNFBBAOMBJTST-UHFFFAOYSA-N,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.0,0.0389949828386
963,#1031,S,gemifloxacin,ZRCVYEYHRGVLOC-UHFFFAOYSA-N,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0.0,0.0389581508934
6286,#6849,S,miltefosine,PQLXHQMOHUQAKB-UHFFFAOYSA-O,CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,0.0,0.0389341302216
677,#730,S,cysteamine,UFULAYFCSOUIOV-UHFFFAOYSA-N,NCCS,0.0,0.0389189980924
1762,#1903,S,5'-o-(n-ethyl-sulfamoyl)adenosine,ONCSLXAPOGUODU-FNQQPIMXSA-N,CCNS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0388995297253
5412,#5937,S,3-[(4'-cyanobiphenyl-4-yl)oxy]-n-hydroxypropanamide,XZWFHJUEAVOHHG-UHFFFAOYSA-N,N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1,0.0,0.0388981029391
2219,#2418,S,7-methyl-guanosine-5'-triphosphate,DKVRNHPCAOHRSI-FCIPNVEPSA-O,C[n+]1cn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0388873554766
1420,#1527,S,s-adenosyl-l-homocysteine,ZJUKTBDSGOFHSH-SRMDEQNCSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@H]1O,0.0,0.0388831868768
2941,#3236,S,3-hydroxybutyryl-coenzyme a,QHHKKMYHDBRONY-XQUJUNONSA-N,C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0388471707702
2646,#2904,S,s-4-nitrobutyryl-coa,PXNIOQHGCSEKCC-NEQUNHHKSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-],0.0,0.0388471707702
3626,#4014,S,5-(3*3-dihydroxypropeny)-3-methoxy-benzene-1*2-diol,QQVLKPZAOPJJCB-UHFFFAOYSA-N,COc1cc(/C=C/C(O)O)cc(O)c1O,0.0,0.0388371907175
2157,#2346,S,4-methylumbelliferyl-alpha-d-glucose,YUDPTGPSBJVHCN-YMILTQATSA-N,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0.0,0.0387819036841
205,#222,S,metformin,XZWYZXLIPXDOLR-UHFFFAOYSA-N,CN(C)C(=N)NC(=N)N,0.0,0.0387371256948
3696,#4092,S,benzylcysteine,GHBAYRBVXCRIHT-VIFPVBQESA-N,N[C@@H](CSCc1ccccc1)C(=O)O,0.0,0.0387057773769
6143,#6694,S,lurasidone,PQXKDMSYBGKCJA-CVTJIBDQSA-N,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,0.0,0.038681589067
1319,#1415,S,methyl nonanoate (ester),IJXHLVMUNBOGRR-UHFFFAOYSA-N,CCCCCCCCC(=O)OC,0.0,0.0386690832675
5570,#6096,S,4-(5-phenyl-1h-pyrrolo[2*3-b]pyridin-3-yl)benzoic acid,KSFDVNIKNYXUIP-UHFFFAOYSA-N,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1,0.0,0.0386641733348
3985,#4404,S,piboserod,KVCSJPATKXABRQ-UHFFFAOYSA-N,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,0.0,0.038601487875
3920,#4335,S,1-methyl-3-phenyl-1h-pyrazol-5-ylsulfamic acid,OTZLVSGSRPNRFT-UHFFFAOYSA-N,Cn1nc(-c2ccccc2)cc1NS(=O)(=O)O,0.0,0.038586165756
3483,#3848,S,geneticin,BRZYSWJRSDMWLG-DJWUNRQOSA-N,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,0.0,0.0385723747313
1570,#1692,S,l-histidine beta naphthylamide,DKDILZBBFKZMRO-OAHLLOKOSA-N,N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1,0.0,0.0385711863637
5300,#5823,S,homophenylalaninylmethane,ZDTWNRLBYDWRII-NSHDSACASA-N,CC(=O)[C@@H](N)CCc1ccccc1,0.0,0.0385484360158
992,#1062,S,pergolide,YEHCICAEULNIGD-MZMPZRCHSA-N,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.0385223329067
4946,#5453,S,n-[4-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)butyl]-3-sulfanylpropanamide,XPCVYJATJSZGJU-UHFFFAOYSA-N,CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12,0.0,0.0385165736079
966,#1034,S,bretylium,AAQOQKQBGPPFNS-UHFFFAOYSA-N,CC[N+](C)(C)Cc1ccccc1Br,0.0,0.038341473788
2971,#3273,S,(3e)-3-[(4-hydroxyphenyl)imino]-1h-indol-2(3h)-one,ZJASRZFZRYISET-UHFFFAOYSA-N,O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1,0.0,0.0383238717914
4486,#4981,S,3-bromo-n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]benzohydrazide,VOWXAXNVAGLOGM-UHFFFAOYSA-N,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1,0.0,0.0383034907281
5548,#6074,S,7-amino-4-methyl-chromen-2-one,GLNDAGDHSLMOKX-UHFFFAOYSA-N,Cc1cc(=O)oc2cc(N)ccc12,0.0,0.0382873266935
4386,#4879,S,(z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide,KAASZVAHBVMHCO-UHFFFAOYSA-N,CN1CCN(c2ccccc2C/N=N\C(N)=S)CC1,0.0,0.038257252425
3363,#3711,S,allolactose,DLRVVLDZNNYCBX-CAPXFGMSSA-N,OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0382428579032
442,#476,S,lisuride,BKRGVLQUQGGVSM-KBXCAEBGSA-N,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0382317863405
1670,#1801,S,indirubin-3'-monoxime,HBDSHCUSXQATPO-UHFFFAOYSA-N,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O,0.0,0.0381713658571
5180,#5699,S,1-{(1r*2s)-2-hydroxy-1-[2-(2-naphthyloxy)ethyl]propyl}-1h-imidazone-4-carboxamide,UYAJDVNLQJVRHD-SCLBCKFNSA-N,C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,0.0,0.0381534695625
1340,#1437,S,(5z)-5-(1h-indol-3-ylmethylene)-4h-imidazol-4-one,VFTCTFWPSJPJLY-MEBBXXQBSA-N,C[C@@H](O)[C@@H](N)C1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1CCO,0.0,0.0380710065365
214,#231,S,metixene,MJFJKKXQDNNUJF-UHFFFAOYSA-N,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,0.0,0.0380672439933
774,#828,S,mezlocillin,YPBATNHYBCGSSN-VWPFQQQWSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0380032137036
6343,#6927,S,uridine triacetate,AUFUWRKPQLGTGF-FMKGYKFTSA-N,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.0,0.0379607416689
4554,#5051,S,4-[(methylsulfonyl)amino]benzoic acid,SROHFTOYGFCJAF-UHFFFAOYSA-N,CS(=O)(=O)Nc1ccc(C(=O)O)cc1,0.0,0.0379482321441
251,#271,S,dexrazoxane,BMKDZUISNHGIBY-ZETCQYMHSA-N,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.0,0.0379349552095
4660,#5159,S,n-{[(2s*3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-alanine,FCCIQOJEDMDETP-QHZLYTNSSA-N,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC,0.0,0.0379202961922
3843,#4249,S,(e)-(s)-4-[(s)-4-methyl-2-((s)-3-methyl-2{(s)-2-[(5-methyl-isoxazole-3- carbonyl)-amino]-propionylamino}-butyrylamino)-pentanoylamino]-5-((s)-2- oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester,LIVSSCDUYUOZEL-SREISXPZSA-N,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C,0.0,0.037856310606
3763,#4163,S,(e)-(4s*6s)-6-((s)-2-{(s)-2-[(furan-2-carbonyl)-amino]-3-methyl-butyrylamino}-3-methyl-butyrylamino)-8-methyl-5-oxo-4-((r)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid ethyl ester,JQGYBVLTABWBOF-XHFXJGCHSA-N,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C)C(C)C,0.0,0.037856310606
5960,#6503,S,4-(2*2*2-trifluoroethyl)-l-phenylalanine,VXIZYDKGLBPCAQ-VIFPVBQESA-N,N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(=O)O,0.0,0.0378266908228
5782,#6315,S,piperidine-2-carboxylic acid tert-butylamide,BZRGONFHSWNSQA-QMMMGPOBSA-N,CC(C)(C)NC(=O)[C@@H]1CCCCN1,0.0,0.0378261618316
5366,#5890,S,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[(1r)-1-(hydroxymethyl)propyl]acetamide,GKJWXEORYGBJFS-QGZVFWFLSA-N,CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0.0,0.0378111116588
1349,#1447,S,(s)-des-me-ampa,ZKLGQYGPVBFAQQ-BYPYZUCNSA-N,N[C@@H](Cc1co[nH]c1=O)C(=O)O,0.0,0.0377731360495
4013,#4435,S,ceftobiprole,VOAZJEPQLGBXGO-AJLCLMPTSA-N,Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1,0.0,0.0377377532423
5333,#5857,S,isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide,AUHWQSZMVMMRLM-UHFFFAOYSA-N,O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12,0.0,0.0377184338868
2179,#2371,S,trans-2-phenylcyclopropylamine,AELCINSCMGFISI-DTWKUNHWSA-N,N[C@@H]1C[C@H]1c1ccccc1,0.0,0.037712816149
589,#637,S,tranylcypromine,AELCINSCMGFISI-YGPZHTELSA-N,N[C@@H]1CC1c1ccccc1,0.0,0.037712816149
5970,#6513,S,(5r)-5-[(1e)-buta-1*3-dienyl]-4-hydroxy-3*5-dimethylthiophen-2(5h)-one,TXGVAQMIEXZDPM-SNVBAGLBSA-N,C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1O,0.0,0.0376797094941
3081,#3388,S,rbt205 inhibitor,QMGUOJYZJKLOLH-UHFFFAOYSA-N,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,0.0376707315445
1877,#2038,S,methyl methylsulfinylmethyl sulfide,OTKFCIVOVKCFHR-ZCFIWIBFSA-N,CSC[S@@](C)=O,0.0,0.0376369580626
2403,#2626,S,alpha-l-iduronic acid,AEMOLEFTQBMNLQ-VCSGLWQLSA-N,O=C(O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0376273319125
2973,#3275,S,l-glucuronic acid,AEMOLEFTQBMNLQ-DTEWXJGMSA-N,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0376273319125
1609,#1734,S,d-mannuronic acid,AEMOLEFTQBMNLQ-YBSDWZGDSA-N,O=C(O)[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0376273319125
2571,#2819,S,d-glucuronic acid,AEMOLEFTQBMNLQ-QIUUJYRFSA-N,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0376273319125
2859,#3148,S,galacturonic acid,AEMOLEFTQBMNLQ-BKBMJHBISA-N,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0376273319125
6114,#6664,S,4-(2-aminoethyl)benzenesulfonamide,FXNSVEQMUYPYJS-UHFFFAOYSA-N,NCCc1ccc(S(N)(=O)=O)cc1,0.0,0.0375433675945
3354,#3700,S,n-heptylformamide,YAUHDTOEJHVKJO-UHFFFAOYSA-N,CCCCCCCNC=O,0.0,0.0375293418765
2115,#2298,S,moxalactam derivative,GYYVEEGHXUADBF-PDSMFRHLSA-N,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(C)CO[C@@H]21,0.0,0.03752072528
749,#803,S,levosimendan,WHXMKTBCFHIYNQ-SECBINFHSA-N,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0.0,0.03750474751
3799,#4202,S,metoprine* methodichlorophen,VQJHOPSWBGJHQS-UHFFFAOYSA-N,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,0.0,0.0374316498637
2560,#2806,S,nonan-1-ol,ZWRUINPWMLAQRD-UHFFFAOYSA-N,CCCCCCCCCO,0.0,0.0374051854014
130,#142,S,dapsone,MQJKPEGWNLWLTK-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.0,0.0373850949109
321,#343,S,pethidine,XADCESSVHJOZHK-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,0.0,0.0373813100159
1472,#1584,S,threonine-aspartic ester,VCAYFLVMRCFGDV-OMMKOOBNSA-N,C[C@H](O[C@H](O)C[C@H](N)C(=O)O)[C@@H](N)C(=O)O,0.0,0.0373554192483
3562,#3936,S,vinylsulphonic acid,NLVXSWCKKBEXTG-UHFFFAOYSA-N,C=CS(=O)(=O)O,0.0,0.0373326689005
5973,#6516,S,1*3*5-benzenetricarboxylic acid,QMKYBPDZANOJGF-UHFFFAOYSA-N,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0.0,0.0373308025301
2655,#2913,S,phenol,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,Oc1ccccc1,0.0,0.0372960679233
3740,#4140,S,2-bromophenol,VADKRMSMGWJZCF-UHFFFAOYSA-N,Oc1ccccc1Br,0.0,0.0372960679233
6137,#6688,S,bopindolol,UUOJIACWOAYWEZ-UHFFFAOYSA-N,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,0.0,0.0372684672475
6513,#7151,S,normethadone,WCJFBSYALHQBSK-UHFFFAOYSA-N,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,0.0,0.03726599738
4374,#4867,S,1-butanoyl-n-(4-carbamimidoylbenzyl)-l-prolinamide,RYAZZWWVNUWKNB-AWEZNQCLSA-N,CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.0371738635004
2757,#3026,S,hexadecanal,NIOYUNMRJMEDGI-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC=O,0.0,0.0371573977172
6390,#6986,S,as-8112,DALSFUWTAOKVTF-GFCCVEGCSA-N,CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)cc2OC)C1,0.0,0.0371315740049
5643,#6171,S,6-amino-4-[2-(4-methylphenyl)ethyl]-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,SPVJRTJUEVXOMS-UHFFFAOYSA-N,Cc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1,0.0,0.0371061749756
3735,#4134,S,1-methyl-2-quinolone,QYEMNJMSULGQRD-UHFFFAOYSA-N,Cn1c(=O)ccc2ccccc21,0.0,0.037094745785
2497,#2733,S,3-decyl-2*5-dioxo-4-hydroxy-3-pyrroline,LXIDJQZEXUQBGG-UHFFFAOYSA-N,CCCCCCCCCCC1=C(O)C(=O)NC1=O,0.0,0.0370512194932
2491,#2727,S,2-aminobenzyl alcohol,VYFOAVADNIHPTR-UHFFFAOYSA-N,Nc1ccccc1CO,0.0,0.037043530494
592,#641,S,hexachlorophene,ACGUYXCXAPNIKK-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,0.0,0.0370351523161
583,#631,S,deferoxamine,UBQYURCVBFRUQT-UHFFFAOYSA-N,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0.0,0.0370188131928
98,#109,S,bethanidine,NIVZHWNOUVJHKV-UHFFFAOYSA-N,C/N=C(\NC)NCc1ccccc1,0.0,0.0368455313146
1141,#1230,S,acenocoumarol,VABCILAOYCMVPS-UHFFFAOYSA-N,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0.0,0.0368039496243
4523,#5020,S,beta-phenyl-d-phenylalanyl-n-propyl-l-prolinamide,HZKKJPDVZGOOPU-PZJWPPBQSA-N,CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1,0.0,0.0367957279086
2828,#3113,S,1-[4-carboxy-2-(3-pentylamino)phenyl]-5*5'-di(hydroxymethyl)pyrrolidin-2-one,BNIJJJRESBVRNB-UHFFFAOYSA-N,CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO,0.0,0.0367921441793
373,#396,S,triflupromazine,XSCGXQMFQXDFCW-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0.0,0.0367749556899
282,#303,S,acetohexamide,VGZSUPCWNCWDAN-UHFFFAOYSA-N,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,0.0367439873517
2897,#3190,S,p-hydroxybenzaldehyde,RGHHSNMVTDWUBI-UHFFFAOYSA-N,O=Cc1ccc(O)cc1,0.0,0.0367255136371
4020,#4445,S,tamibarotene,MUTNCGKQJGXKEM-UHFFFAOYSA-N,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0.0,0.0366991907358
6481,#7099,S,indocyanine green,BDBMLMBYCXNVMC-UHFFFAOYSA-O,CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21,0.0,0.0366567410529
1846,#2001,S,dimethylallyl s-thiolodiphosphate,UWSFTDFHOGCIEL-UHFFFAOYSA-N,CC(C)CCS[P@@](=O)(O)OP(=O)(O)O,0.0,0.0366510264575
4176,#4638,S,amisulpride,NTJOBXMMWNYJFB-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.0,0.0366452522576
2261,#2464,S,tert-butyloxycarbonyl group,RUPAXCPQAAOIPB-UHFFFAOYSA-N,CC(C)(C)OC=O,0.0,0.0366287752986
6363,#6959,S,thienylfentanyl,YMRFZDHYDKZXPA-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,0.0,0.03660563007
484,#521,S,sulfacetamide,SKIVFJLNDNKQPD-UHFFFAOYSA-N,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0,0.0365963876247
3944,#4362,S,lysergic acid diethylamide,VAYOSLLFUXYJDT-RDTXWAMCSA-N,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0365880168974
3935,#4353,S,nialamide,NOIIUHRQUVNIDD-UHFFFAOYSA-N,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.0,0.036543160677
5202,#5721,S,(1s*2r)-2-[(2*5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid,QTWGHTBKFVANGX-RQJHMYQMSA-N,O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F,0.0,0.0365272536874
4854,#5355,S,tripotassium (1r)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate,XIIYQLCRTNBXRS-MRXNPFEDSA-N,O=P(O)(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)O,0.0,0.0364334955812
598,#648,S,methimazole,PMRYVIKBURPHAH-UHFFFAOYSA-N,Cn1cc[nH]c1=S,0.0,0.0363486595452
1000,#1070,S,brinzolamide,HCRKCZRJWPKOAR-JTQLQIEISA-N,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0363285243511
326,#348,S,acitretin,IHUNBGSDBOWDMA-UHFFFAOYSA-N,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,0.0,0.0363115780056
2256,#2459,S,ru79072,NQLPTOOPFMPCHQ-UHFFFAOYSA-N,N#Cc1ccc2cccc(OP(=O)(O)O)c2n1,0.0,0.0362803936005
6025,#6570,S,5*6*7*8*9*10-hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[b]pyran-2-one,UXCLJNSXDNCIIT-HNNXBMFYSA-N,CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2,0.0,0.0362175740302
5059,#5570,S,(2r)-1-[(5*6-diphenyl-7h-pyrrolo[2*3-d]pyrimidin-4-yl)amino]propan-2-ol,VBASHTSSQNDDAS-CQSZACIVSA-N,C[C@@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.0361964702606
978,#1048,S,kanamycin,SBUJHOSQTJFQJX-NOAMYHISSA-N,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0361649096012
3087,#3394,S,elaidoylamide,FATBGEAMYMYZAF-UHFFFAOYSA-N,CCCCCCCC/C=C/CCCCCCCC(N)=O,0.0,0.0361421108246
250,#270,S,mexiletine,VLPIATFUUWWMKC-UHFFFAOYSA-N,Cc1cccc(C)c1OCC(C)N,0.0,0.0361328087747
4569,#5066,S,(2r)-1-(2*6-dimethylphenoxy)propan-2-amine,VLPIATFUUWWMKC-SNVBAGLBSA-N,Cc1cccc(C)c1OC[C@@H](C)N,0.0,0.0361328087747
3433,#3792,S,[(4-{4-[4-(difluoro-phosphono-methyl)-phenyl]-butyl}-phenyl)-difluoro-methyl]-phosphonic acid,SRHSAABKYJDBDV-UHFFFAOYSA-N,O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1,0.0,0.0361179821193
1312,#1408,S,zuclopenthixol,WFPIAZLQTJBIFN-UHFFFAOYSA-N,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0361179485917
3133,#3442,S,n-(8*9*10-trihydroxy-7-hydroxymethyl-2*4-dioxo-6-oxa-1*3-diaza-spiro[4.5]dec-3-yl-acetamide,MAHIOGAAEAWGLR-WIWHXQPGSA-N,CC(=O)NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,0.0,0.0360877886415
3441,#3800,S,n-cyclohexyl-n'-(propyl)phenyl urea,HBTZVNKXMFGOOJ-UHFFFAOYSA-N,O=C(NCCCc1ccccc1)NC1CCCCC1,0.0,0.0360813140869
0,#8,S,pyridoxal phosphate,NGVDGCNFYWLIFO-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,0.0,0.0360636413097
1220,#1311,S,benzethidine,UVTBZAWTRVBTMK-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1,0.0,0.0360338464379
6520,#7159,S,zorubicin,FBTUMDXHSRTGRV-BJISBDEGSA-N,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NNC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0.0,0.0360335633159
4598,#5095,S,5-ethyl-3-methyl-1*5-dihydro-4h-pyrazolo[4*3-c]quinolin-4-one,ASEHARDUZDZEKS-UHFFFAOYSA-N,CCn1c(=O)c2c(C)n[nH]c2c2ccccc21,0.0,0.0360234566033
5499,#6025,S,1*1*1-trifluoro-3-((n-acetyl)-l-leucylamido)-4-phenyl-butan-2-one(n-acetyl-l-leucyl-l-phenylalanyl trifluoromethyl ketone),MZNXJCZDQRNGRC-GJZGRUSLSA-N,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F,0.0,0.0359988063574
2595,#2844,S,1-(4-aminophenyl)-3*5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester,FIEYZIRYXYDMSK-UHFFFAOYSA-N,CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C,0.0,0.0359523296356
3381,#3731,S,2*4-dinitro*5-[bis(2-bromoethyl)amino]-n-(2'*3'-dioxopropyl)benzamide,LECLJMCDJUEAKI-UHFFFAOYSA-N,O=CC(=O)CNC(=O)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0359518006444
6245,#6807,S,etilefrine,SQVIAVUSQAWMKL-UHFFFAOYSA-N,CCNCC(O)c1cccc(O)c1,0.0,0.0359194949269
1755,#1896,S,2*3-bis-benzo[1*3]dioxol-5-ylmethyl-succinic acid,FFYBYVPVYLMLAR-KBPBESRZSA-N,O=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O,0.0,0.035889249295
4268,#4755,S,plerixafor,YIQPUIGJQJDJOS-UHFFFAOYSA-N,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,0.0,0.0358771160245
6008,#6552,S,3-(5-amino-3-imino-3h-pyrazol-4-ylazo)-benzoic acid,PIUSHRUXZPMNPD-UHFFFAOYSA-N,N=C1N=NC(N)=C1/N=N/c1cccc(C(=O)O)c1,0.0,0.0358447954059
2228,#2428,S,n-butyl-n'-hydroxyguanidine,ULDDTFAPYWLDGF-UHFFFAOYSA-N,CCCCNC(=N)NO,0.0,0.0358096919954
2535,#2777,S,n-acetyl-d-allosamine,OVRNDRQMDRJTHS-UIAUGNHASA-N,CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,0.0,0.0357830971479
2902,#3195,S,alpha-n-acetyl-d-galactosamine,OVRNDRQMDRJTHS-CBQIKETKSA-N,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,0.0357830971479
1886,#2047,S,1-n-acetyl-beta-d-glucosamine,IBONACLSSOLHFU-RLMOJYMMSA-N,CC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0357830971479
3047,#3353,S,n-acetyl-alpha-d-glucosamine,OVRNDRQMDRJTHS-PVFLNQBWSA-N,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0357830971479
2342,#2558,S,3-butylthiolane 1-oxide,QVVQIIIFHZDBDL-WCBMZHEXSA-N,CCCC[C@H]1CC[S@@](=O)C1,0.0,0.0357812792063
1233,#1324,S,α-methylacetylfentanyl,OKTLVZBUKMRPLL-UHFFFAOYSA-N,CC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,0.0,0.0357686392963
815,#876,S,doxorubicin,AOJJSUZBOXZQNB-TZSSRYMLSA-N,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0.0,0.0357644185424
536,#581,S,daunorubicin,STQGQHZAVUOBTE-VGBVRHCVSA-N,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0.0,0.0357644185424
312,#334,S,epirubicin,AOJJSUZBOXZQNB-VTZDEGQISA-N,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,0.0,0.0357644185424
650,#703,S,acetazolamide,BZKPWHYZMXOIDC-UHFFFAOYSA-N,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.0,0.03576041013
5566,#6092,S,(3e)-4-(1-methyl-1h-indol-3-yl)but-3-en-2-one,HCYQBFAGILCNRB-UHFFFAOYSA-N,CC(=O)/C=C/c1cn(C)c2ccccc12,0.0,0.0356948636472
200,#215,S,tolcapone,MIQPIUSUKVNLNT-UHFFFAOYSA-N,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,0.0,0.03564113006
1823,#1976,S,4-morpholin-4-yl-piperidine-1-carboxylic acid [1-(3-benzenesulfonyl-1-propyl-allylcarbamoyl)-2-phenylethyl]-amide,OFBHNKJTHNHXQT-GGXMVOPNSA-N,CCC[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(N2CCOCC2)CC1,0.0,0.0355546399951
4608,#5105,S,5r-(3*4-dichlorophenylmethyl)-3-(2-thiophenesulfonylamino)-4-oxo-2-thionothiazolidine,GAOOBYJHWAKZKU-LLVKDONJSA-N,O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1cccs1,0.0,0.035553894937
3369,#3719,S,aurodox,NTAHMPNXQOYXSX-CGINGMPASA-N,C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,0.0,0.0355113856494
317,#339,S,droperidol,RMEDXOLNCUSCGS-UHFFFAOYSA-N,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,0.0354947112501
3689,#4084,S,tert-butyl(1s)-1-cyclohexyl-2-oxoethylcarbamate,BDSGOSWEKUGHOV-LLVKDONJSA-N,CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1,0.0,0.0354846529663
4810,#5310,S,5-(dimethylamino)-1-naphthalenesulfonic acid(dansyl acid),BBEQQKBWUHCIOU-UHFFFAOYSA-N,CN(C)c1cccc2c(S(=O)(=O)O)cccc12,0.0,0.0354770533741
4340,#4833,S,1-dodecanol,LQZZUXJYWNFBMV-UHFFFAOYSA-N,CCCCCCCCCCCCO,0.0,0.0354656502604
1900,#2061,S,2-aminothiazoline,REGFWZVTTFGQOJ-UHFFFAOYSA-N,N=C1NCCS1,0.0,0.0354589782655
4089,#4534,S,agi-1067,RKSMVPNZHBRNNS-UHFFFAOYSA-N,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,0.0,0.0354497171938
2050,#2223,S,farnesol,CRDAMVZIKSXKFV-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C\CC/C(C)=C\CO,0.0,0.035434845835
935,#1000,S,tolbutamide,JLRGJRBPOGGCBT-UHFFFAOYSA-N,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.0,0.0354301184416
5705,#6235,S,tert-butyl [(1r)-2-methyl-1-(1*3*4-oxadiazol-2-yl)propyl]carbamate,PARUDDGQWSBIIO-MRVPVSSYSA-N,CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnco1,0.0,0.0354202836752
1795,#1946,S,n-methyl-n-propargyl-1(r)-aminoindan,CSVGVHNFFZWQJU-CYBMUJFWSA-N,C#CCN(C)[C@@H]1CCc2ccccc21,0.0,0.0354056991637
2447,#2677,S,quisqualate,ASNFTDCKZKHJSW-REOHCLBHSA-N,N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O,0.0,0.0353835485876
993,#1063,S,iophendylate,IWRUDYQZPTVTPA-UHFFFAOYSA-N,CCOC(=O)CCCCCCCCC(C)c1ccccc1I,0.0,0.0353783331811
5410,#5935,S,but-3-enyl-[5-(4-chloro-phenyl)-3*6-dihydro-[1*3*4]thiadiazin-2-ylidene]-amine,ZVZPCRKQNRRBOQ-UHFFFAOYSA-N,C=CCC/N=C1/NN=C(c2ccc(Cl)cc2)CS1,0.0,0.0353584140539
5595,#6122,S,2*2*5*5-tetramethyl-3-(sulfanylmethyl)-2*5-dihydro-1h-pyrrol-1-ol,ZRRNXPDUICGIEB-UHFFFAOYSA-N,CC1(C)C=C(CS)C(C)(C)N1O,0.0,0.0353407859802
5331,#5855,S,5-(3-carbamoylbenzyl)-5*6*7*8*9*10-hexahydrocyclohepta[b]indole-4-carboxylic acid,GKBQRPKZHUFGOB-UHFFFAOYSA-N,NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1,0.0,0.0353401787579
4039,#4467,S,belinostat,NCNRHFGMJRPRSK-UHFFFAOYSA-N,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,0.0,0.035307135433
2737,#3005,S,2-(beta-d-glucopyranosyl)-5-methyl-1*3*4-oxadiazole,HCSFWJQLIPWUFZ-RLMOJYMMSA-N,Cc1nnc([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1,0.0,0.0352708511055
4500,#4995,S,5-[1-(4-methoxyphenyl)-1h-benzimidazol-6-yl]-1*3*4-oxadiazole-2(3h)-thione,QBVJMUOTMRYUKR-UHFFFAOYSA-N,COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1,0.0,0.0352408587933
1720,#1856,S,3-hydroxyisoxazole-4-carboxylic acid,JLPHBZYAQYOJND-UHFFFAOYSA-N,O=C(O)c1conc1O,0.0,0.0352328233421
1851,#2008,S,1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea,FWIJKWMXNHRSRO-UHFFFAOYSA-N,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,0.0,0.0352228842676
2606,#2857,S,6-hydroxymethylpterin,XGWIBNWDLMIPNF-UHFFFAOYSA-N,Nc1nc2ncc(CO)nc2c(=O)[nH]1,0.0,0.0352096967399
6140,#6691,S,cinitapride,ZDLBNXXKDMLZMF-UHFFFAOYSA-N,CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1,0.0,0.0351657345891
4845,#5346,S,(5s)-1-benzyl-3-(1*1-dioxido-1*2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1*5-dihydro-2h-pyrrol-2-one,XKOAFAIRGVAHRA-IBGZPJMESA-N,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1,0.0,0.0351656116545
1325,#1422,S,sorbitol,FBPFZTCFMRRESA-JGWLITMVSA-N,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0351611077785
580,#627,S,mannitol,FBPFZTCFMRRESA-KVTDHHQDSA-N,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0351611077785
3690,#4085,S,malonyl-coenzyme a,LTYOQGRJFJAKNA-IJCONWDESA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O,0.0,0.0351551808417
3011,#3316,S,succinyl-coenzyme a,VNOYUJKHFWYWIR-LJEXEIFSSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O,0.0,0.0351551808417
3301,#3643,S,methylmalonyl-coenzyme a,MZFOKIKEPGUZEN-MVQIFZLOSA-N,C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0351551808417
6107,#6657,S,benzoyl-tyrosine-alanine-methyl ketone,CLDDOKCDXBMMKZ-LIRRHRJNSA-N,CC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1,0.0,0.0351320356131
3026,#3331,S,5'-fluoro-5'-deoxyadenosine,HOMMEPGVMBJEAM-NWLJNKSNSA-N,N=C1N=CN=C2[C@H]1N=CN2[C@@H]1O[C@@H](CF)[C@H](O)[C@H]1O,0.0,0.0350778140128
357,#380,S,miglitol,IBAQFPQHRJAVAV-ULAWRXDQSA-N,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.0350771918893
2979,#3281,S,2-{1-[2-amino-2-(4-hydroxy-phenyl)-acetylamino]-2-oxo-ethyl}-5*5-dimethyl-thiazolidine-4-carboxylic acid,SMLJDSWXGVMNTH-MNXVOIDGSA-N,CC1(C)S[C@@H]([C@H](C=O)NC(=O)[C@@H](N)c2ccc(O)cc2)N[C@H]1C(=O)O,0.0,0.0350680276752
482,#519,S,docosanol,NOPFSRXAKWQILS-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCO,0.0,0.0350567065179
3498,#3863,S,2-[2-(2-cyclohexyl-2-guanidino-acetylamino)-acetylamino]-n-(3-mercapto-propyl)-propionamide,YLLNYDDZOMCFDE-FZMZJTMJSA-N,C[C@H](NC(=O)CNC(=O)[C@@H](NC(=N)N)C1CCCCC1)C(=O)NCCCS,0.0,0.0350397676229
4264,#4750,S,hexamethylenetetramine,VKYKSIONXSXAKP-UHFFFAOYSA-N,C1N2CN3CN1CN(C2)C3,0.0,0.0350391305983
1913,#2077,S,3-(benzyloxy)pyridin-2-amine,NMCBWICNRJLKKM-UHFFFAOYSA-N,Nc1ncccc1OCc1ccccc1,0.0,0.0349600166082
3192,#3514,S,inhibitor bea322,GLKONBHDVMFJNJ-SQEISUFWSA-N,CC[C@H](C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H](C(=O)NC)[C@H](C)CC)C(=O)NC,0.0,0.0349497832358
3130,#3438,S,1-monooleoyl-rac-glycerol,JPJYKWFFJCWMPK-FQEVSTJZSA-N,CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](O)CO,0.0,0.0349395386875
6159,#6710,S,tetraethylammonium,CBXCPBUEXACCNR-UHFFFAOYSA-N,CC[N+](CC)(CC)CC,0.0,0.0349299199879
3525,#3893,S,4-phenylbutylamine,AGNFWIZBEATIAK-UHFFFAOYSA-N,NCCCCc1ccccc1,0.0,0.0349299199879
2700,#2963,S,oxidized glutathione disulfide,YPZRWBKMTBYPTK-DDHJBXDOSA-N,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,0.0,0.0349200516939
1979,#2146,S,hexadecyl octanoate,IKYYXKWKFNBGJA-UHFFFAOYSA-N,CCCCCCCCCCCCCCCOC(=O)CCCCCCC,0.0,0.034861061722
1369,#1468,S,beta-mannobiose,GUBGYTABKSRVRQ-PZPXDAEZSA-N,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0348270460963
1679,#1810,S,cellobiose,GUBGYTABKSRVRQ-CUHNMECISA-N,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0348270460963
3639,#4029,S,lactose,GUBGYTABKSRVRQ-QKKXKWKRSA-N,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0348270460963
3346,#3691,S,5-amino-5-deoxy-cellobiono-1*5-lactam,ABKILQNIPWRUHO-IHLXQJDHSA-N,OC[C@@H]1N[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0348270460963
2240,#2441,S,beta-d-galactopyranosyl-(1->4)-beta-d-galactopyranose,GUBGYTABKSRVRQ-WWZHPTPQSA-N,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0348270460963
4727,#5226,S,5-amino-1-(4-chlorophenyl)-1h-pyrazole-4-carbonitrile,WIWSALMJHPGFDY-UHFFFAOYSA-N,N#Cc1cnn(-c2ccc(Cl)cc2)c1N,0.0,0.0348075851798
4300,#4792,S,4-[(3s)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1h-benzimidazol-2-yl)-6-chloroquinolin-2(1h)-one,MOVBBVMDHIRCTG-LJQANCHMSA-N,O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,0.0,0.0347603447735
1459,#1570,S,(4r)-7aza-7*8-dihydrolimonene,LDFVYCXKPXXSNO-VIFPVBQESA-N,CC1=CC[C@H](N(C)C)CC1,0.0,0.0347494967282
2961,#3261,S,cytidyl-2'-5'-phospho-guanosine,QZDUXDLOEVJGDG-BWDUBGIRSA-N,Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[P@@](=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0347276963294
1591,#1714,S,phosphonotyrosine,DCWXELXMIBXGTH-QMMMGPOBSA-N,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O,0.0,0.0346885882318
6248,#6810,S,ethoheptazine,WGJHHMKQBWSQIY-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,0.0,0.034649066627
6013,#6557,S,4-[(5-isopropyl-1*3-thiazol-2-yl)amino]benzenesulfonamide,LPQUJAANWFHCJV-UHFFFAOYSA-N,CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1,0.0,0.0346430689096
6402,#6998,S,nicorandil,LBHIOVVIQHSOQN-UHFFFAOYSA-N,O=C(NCCO[N+](=O)[O-])c1cccnc1,0.0,0.0346372500062
3761,#4161,S,7*8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin,XMFJTCGUDFSWSW-INIZCTEOSA-N,C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1CO,0.0,0.0345942825079
1948,#2114,S,2-amino-7-[2-(2-hydroxy-1-hydroxymethyl-ethylamino)-ethyl]-1*7-dihydro-purin-6-one,XYCDSKWPYZSIDU-UHFFFAOYSA-N,Nc1nc2ncn(CCNC(CO)CO)c2c(=O)[nH]1,0.0,0.0345309562981
4167,#4628,S,eflornithine,VLCYCQAOQCDTCN-UHFFFAOYSA-N,NCCCC(N)(C(=O)O)C(F)F,0.0,0.0344738289714
3147,#3462,S,alpha-difluoromethylornithine,VLCYCQAOQCDTCN-ZCFIWIBFSA-N,NCCC[C@](N)(C(=O)O)C(F)F,0.0,0.0344738289714
3550,#3922,S,2-[(dioxidophosphino)oxy]benzoate,BTPFLIXGJHTRNG-UHFFFAOYSA-N,O=C(O)c1ccccc1O[PH](=O)O,0.0,0.0344518460333
2274,#2477,S,2-anhydro-3-fluoro-quinic acid,DGZQZSSRYAJDAX-KZLJYQGOSA-N,O=C(O)[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1,0.0,0.0344452299178
5128,#5644,S,2-tert-butylbenzene-1*4-diol,BGNXCDMCOKJUMV-UHFFFAOYSA-N,CC(C)(C)c1cc(O)ccc1O,0.0,0.0344217605889
608,#658,S,etoposide,VJJPUSNTGOMMGY-MRVIYFEKSA-N,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,0.0,0.0344210937619
1605,#1730,S,7*9-dimethylguanine,NAIGKGQHPIGYBB-UHFFFAOYSA-O,Cn1c[n+](C)c2c(O)nc(N)nc21,0.0,0.0344185568392
5179,#5698,S,[4-(4-acetylamino-phenyl)-3*5-dioxo-4-aza-tricyclo[5.2.2.0 2*6]undec-1-ylcarbamoyloxy]-acetic acid,WBCOLMYVEBTZOA-OKRSVSQCSA-N,CC(=O)Nc1ccc(N2C(=O)[C@@H]3C4CCC(NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1,0.0,0.0344065800309
4560,#5057,S,n4-(n*n-diphenylcarbamoyl)-aminoguanidine,QLXOHIUDKNRVBZ-UHFFFAOYSA-N,N=C(N)NNC(=O)N(c1ccccc1)c1ccccc1,0.0,0.0344017855823
6109,#6659,S,5*6*7*8-tetrahydro[1]benzothieno[2*3-d]pyrimidin-4(3h)-one,NMMOEJUJKIXUQZ-UHFFFAOYSA-N,O=c1[nH]cnc2sc3c(c12)CCCC3,0.0,0.0343953482807
5161,#5679,S,(5s)-3-anilino-5-(2*4-difluorophenyl)-5-methyl-1*3-oxazolidine-2*4-dione,OZZFJGCAYWBVBI-INIZCTEOSA-N,C[C@@]1(c2ccc(F)cc2F)OC(=O)N(Nc2ccccc2)C1=O,0.0,0.0343733169138
4666,#5165,S,3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1h-inden-1-one,DHPCBFMFERFZLR-UHFFFAOYSA-N,O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21,0.0,0.0343720130622
4866,#5367,S,n-(1-phenyl-propyl)-formamide,UERJGKDKJBSKQN-SNVBAGLBSA-N,CC[C@@H](NC=O)c1ccccc1,0.0,0.0343636199832
1068,#1141,S,varenicline,JQSHBVHOMNKWFT-DTORHVGOSA-N,c1cnc2cc3c(cc2n1)[C@H]1CNC[C@@H]3C1,0.0,0.0343592502177
3579,#3958,S,l-valinol,NWYYWIJOWOLJNR-RXMQYKEDSA-N,CC(C)[C@H](N)CO,0.0,0.0343484468758
4050,#4480,S,ag7088,CAYJBRBGZBCZKO-IFILWLFVSA-N,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,0.0,0.0343255512416
1879,#2040,S,4-{2-(4-fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pentanoic acid ethyl ester,LMIUALQNZXJHOG-TYFYUWPDSA-N,CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,0.0,0.0343255512416
1350,#1448,S,zk-800270,DERVZEOWPBCBHO-UHFFFAOYSA-N,NC1N=c2ccccc2=N1,0.0,0.0342715159059
3885,#4295,S,pyrimidine-4*6-dicarboxylic acid bis-(3-methyl-benzylamide),GTBUZLPQANSGGE-UHFFFAOYSA-N,Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1,0.0,0.0342560112476
4461,#4955,S,5-ethyl-3-[(2-methoxyethyl)methylamino]-6-methyl-4-(3-methylbenzyl)pyridin-2(1h)-one,USWKTQVAABDFSY-UHFFFAOYSA-N,CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(C)c1,0.0,0.0342258401215
3082,#3389,S,glucosaminyl-(alpha-6)-d-myo-inositol,HEPUIGACZYVUCD-JPGQGNGZSA-N,N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0342206992209
4538,#5035,S,4-bromo-n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]benzohydrazide,HKNUDJDAVYPTGD-UHFFFAOYSA-N,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1,0.0,0.0342188440263
461,#497,S,metaraminol,WXFIGDLSSYIKKV-RCOVLWMOSA-N,C[C@H](N)[C@H](O)c1cccc(O)c1,0.0,0.0341538600624
258,#278,S,phenylephrine,SONNWYBIRXJNDC-VIFPVBQESA-N,CNC[C@H](O)c1cccc(O)c1,0.0,0.0341538600624
6514,#7152,S,oxilofrine,OXFGTKPPFSCSMA-XVKPBYJWSA-N,CN[C@@H](C)[C@H](O)c1ccc(O)cc1,0.0,0.0341538600624
6386,#6982,S,synephrine,YRCWQPVGYLYSOX-UHFFFAOYSA-N,CNCC(O)c1ccc(O)cc1,0.0,0.0341538600624
4286,#4777,S,(2r)-n~4~-hydroxy-2-(3-hydroxybenzyl)-n~1~-[(1s*2r)-2-hydroxy-2*3-dihydro-1h-inden-1-yl]butanediamide,VXDKQRWTOJFQKH-BJZITVGISA-N,O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO,0.0,0.0341461375356
3073,#3379,S,n-[2-hydroxy-2-(8-isopropyl-6*9-dioxo-2-oxa-7*10-diaza-bicyclo[11.2.2]heptadeca-1(16)*13(17)*14-trien-11-yl)-ethyl]-n-(3-methyl-butyl)-benzenesulfonamide*inhibitor 3,WRUVOSYKHXGAQN-GKRYNVPLSA-N,CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1,0.0,0.0340885147452
4405,#4898,S,n-[(1r*2r*3e)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide,BLTCBVOJNNKFKC-WOJBJXKFSA-N,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O,0.0,0.0340247415006
6230,#6792,S,fominoben,KSNNEUZOAFRTDS-UHFFFAOYSA-N,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,0.0,0.0340174622834
3060,#3366,S,tris,LENZDBCJOHFCAS-UHFFFAOYSA-N,NC(CO)(CO)CO,0.0,0.0339916646481
3653,#4044,S,meso-erythritol,UNXHWFMMPAWVPI-ZXZARUISSA-N,OC[C@H](O)[C@H](O)CO,0.0,0.0339916646481
2673,#2933,S,d-treitol,UNXHWFMMPAWVPI-IMJSIDKUSA-N,OC[C@H](O)[C@@H](O)CO,0.0,0.0339916646481
5379,#5904,S,n-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide,ZKZXNDJNWUTGDK-UHFFFAOYSA-N,O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,0.0,0.0339844226837
6378,#6974,S,lorpiprazole,BNRMWKUVWLKDQJ-YJBOKZPZSA-N,FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1,0.0,0.0339503921568
1970,#2136,S,n-octyl-2-hydroxyethyl sulfoxide,IRJUEMKMQDEOTQ-CYBMUJFWSA-N,CCCCCCCC[S@@](=O)CCO,0.0,0.0339206494391
1555,#1675,S,pentanal,HGBOYTHUEUWSSQ-UHFFFAOYSA-N,CCCCC=O,0.0,0.0339115969837
1782,#1931,S,2-phenyl-ethanol,WRMNZCZEMHIOCP-UHFFFAOYSA-N,OCCc1ccccc1,0.0,0.0339115969837
7,#16,S,choline,OEYIOHPDSNJKLS-UHFFFAOYSA-N,C[N+](C)(C)CCO,0.0,0.0339115969837
3536,#3907,S,2-phenylethylamine,BHHGXPLMPWCGHP-UHFFFAOYSA-N,NCCc1ccccc1,0.0,0.0339115969837
2980,#3282,S,butylamine,HQABUPZFAYXKJW-UHFFFAOYSA-N,CCCCN,0.0,0.0339115969837
3599,#3981,S,3-phenylpropylamine,LYUQWQRTDLVQGA-UHFFFAOYSA-N,NCCCc1ccccc1,0.0,0.0339115969837
3744,#4144,S,3-bromo-3-buten-1-ol,RTKMFQOHBDVEBC-UHFFFAOYSA-N,C=C(Br)CCO,0.0,0.0339115969837
6441,#7043,S,choline c 11,OEYIOHPDSNJKLS-BJUDXGSMSA-N,C[N+](C)([11CH3])CCO,0.0,0.0339115969837
3592,#3974,S,[formylmethyl]trimethyl-ammonium* n*n*n-trimethylammonium acetaldehyde,SXKNCCSPZDCRFD-UHFFFAOYSA-N,C[N+](C)(C)CC=O,0.0,0.0339115969837
4215,#4683,S,iobenguane,PDWUPXJEEYOOTR-UHFFFAOYSA-N,N=C(N)NCc1cccc(I)c1,0.0,0.0339115969837
1272,#1364,S,dextroamphetamine,KWTSXDURSIMDCE-QMMMGPOBSA-N,C[C@H](N)Cc1ccccc1,0.0,0.0339115969837
1664,#1795,S,amylamine,DPBLXKKOBLCELK-UHFFFAOYSA-N,CCCCCN,0.0,0.0339115969837
65,#74,S,amphetamine,KWTSXDURSIMDCE-UHFFFAOYSA-N,CC(N)Cc1ccccc1,0.0,0.0339115969837
371,#394,S,tridihexethyl,NPRHVSBSZMAEIN-UHFFFAOYSA-N,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,0.0,0.0338693670928
5939,#6480,S,1*2*5-thiadiazolidin-3-one-1*1-dioxide,LDCZCUKQWRZSDT-UHFFFAOYSA-N,O=C1CN(c2ccccc2)S(=O)(=O)N1,0.0,0.0338550768793
2236,#2437,S,adenosine-5'-pentaphosphate,WYJWVZZCMBUPSP-KQYNXXCUSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0338472872972
2590,#2838,S,5-methylbenzimidazole,RWXZXCZBMQPOBF-UHFFFAOYSA-N,Cc1ccc2nc[nH]c2c1,0.0,0.033842548728
1552,#1671,S,d-glucose in linear form,GZCGUPFRVQAUEE-FSIIMWSLSA-N,O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0337940342724
4539,#5036,S,n-[4-(benzyloxy)phenyl]glycinamide,YJPUATSIKWOSST-UHFFFAOYSA-N,NCC(=O)Nc1ccc(OCc2ccccc2)cc1,0.0,0.0337758772075
2469,#2701,S,1-octen-3-ol,VSMOENVRRABVKN-MRVPVSSYSA-N,C=C[C@@H](O)CCCCC,0.0,0.0337582230568
2397,#2619,S,4-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-butyric acid,STENXUCYNKOBHJ-UHFFFAOYSA-N,Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1,0.0,0.0337440632284
3782,#4184,S,6-bromo-1-hexanol,FCMCSZXRVWDVAW-UHFFFAOYSA-N,OCCCCCCBr,0.0,0.0336756035686
3598,#3980,S,naphthalene trisulfonate,ZPBSAMLXSQCSOX-UHFFFAOYSA-N,O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1,0.0,0.0336517877877
1800,#1951,S,dpb-t,WTZFKHNHHRPQOU-WSMBLCCSSA-N,Cc1cn([C@@H]2C[C@@H]3O[C@@](c4ccccc4)(P(=O)(O)O)OC[C@@H]3O2)c(=O)[nH]c1=O,0.0,0.0336505845189
5966,#6509,S,2-[carboxy-(2-thiophen-2-yl-acetylamino)-methyl]-5-methylene-5*6-dihydro-2h-[1*3]thiazine-4-carboxylic acid,VBBNCGUNWSPHOY-QWRGUYRKSA-N,C=C1CSC([C@H](NC(=O)Cc2cccs2)C(=O)O)=N[C@@H]1C(=O)O,0.0,0.0336314551532
2387,#2607,S,biphenyl-2*3-diol,YKOQAAJBYBTSBS-UHFFFAOYSA-N,Oc1cccc(-c2ccccc2)c1O,0.0,0.0335870198905
1763,#1904,S,2*5-xylidine,VOWZNBNDMFLQGM-UHFFFAOYSA-N,Cc1ccc(C)c(N)c1,0.0,0.0335630550981
4231,#4703,S,aniline,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,Nc1ccccc1,0.0,0.0335630550981
1723,#1859,S,para-isopropylaniline,LRTFPLFDLJYEKT-UHFFFAOYSA-N,CC(C)c1ccc(N)cc1,0.0,0.0335630550981
2462,#2694,S,3*4-dimethylaniline,DOLQYFPDPKPQSS-UHFFFAOYSA-N,Cc1ccc(N)cc1C,0.0,0.0335630550981
2607,#2859,S,4-methoxy-e-rhodomycin t,XSSVYBYWQBNYOH-AEBUBZPMSA-N,CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(OC)c1C3=O,0.0,0.0335618890822
1359,#1458,S,trinitrotoluene,SPSSULHKWOKEEL-UHFFFAOYSA-N,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0335346832871
3101,#3408,S,trifluoromethionine,YLJLTSVBCXYTQK-VKHMYHEASA-N,N[C@@H](CCSC(F)(F)F)C(=O)O,0.0,0.0335331223905
6000,#6544,S,1*2*5*8-tetrahydroxyanthracene-9*10-dione,VBHKTXLEJZIDJF-UHFFFAOYSA-N,O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21,0.0,0.0335008576512
3366,#3716,S,guanosine-3'-monophosphate-5'-diphosphate,HEYSFDAMRDTCJM-FULWYAMNSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,0.0,0.0334928743541
3380,#3730,S,guanosine-5'-triphosphate,XKMLYUALXHKNFT-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0334928743541
1774,#1920,S,2'-deoxyguanosine-5'-triphosphate,HAAZLUGHYHWQIW-NGJCXOISSA-N,Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0334928743541
1876,#2037,S,3*5*6*8-tetramethyl-n-methyl phenanthrolinium,FQTUZNACZKILMC-UHFFFAOYSA-N,Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[n+](C)c12,0.0,0.0334885902703
1546,#1663,S,d-xylitol,HEBKCHPVOIAQTA-SCDXWVJYSA-N,OC[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0334882587194
1955,#2121,S,l-rhamnitol,SKCKOFZKJLZSFA-FSIIMWSLSA-N,C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0334882587194
5104,#5619,S,3-(3-aminophenyl)-n-(3-chlorophenyl)pyrazolo[1*5-a]pyrimidin-5-amine,JDNMRPIWJIDDAY-UHFFFAOYSA-N,Nc1cccc(-c2cnn3ccc(Nc4cccc(Cl)c4)nc23)c1,0.0,0.0334746725857
6135,#6686,S,metiamide,FPBPLBWLMYGIQR-UHFFFAOYSA-N,CNC(=S)NCCSCc1nc[nH]c1C,0.0,0.0334540754557
1315,#1411,S,lincomycin,OJMMVQQUTAEWLP-ISVUEQNNSA-N,CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,0.0333231985569
4494,#4989,S,5'-s-ethyl-5'-thioadenosine,HMXHURAGFHWODC-WOUKDFQISA-N,CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0333071798086
1019,#1089,S,fomepizole,RIKMMFOAQPJVMX-UHFFFAOYSA-N,Cc1cn[nH]c1,0.0,0.0332821309566
1622,#1748,S,3-methylpyridine,ITQTTZVARXURQS-UHFFFAOYSA-N,Cc1cccnc1,0.0,0.0332821309566
3265,#3601,S,bromo-willardiine,AEKIJKSVXKWGRJ-BYPYZUCNSA-N,N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O,0.0,0.0332692936063
1573,#1695,S,6-[1-(3*5*5*8*8-pentamethyl-5*6*7*8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid,SLXTWXQUEZSSTJ-UHFFFAOYSA-N,Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,0.0,0.0332658812404
2184,#2377,S,1-methylimidazole,MCTWTZJPVLRJOU-UHFFFAOYSA-N,Cn1ccnc1,0.0,0.0332613363862
2105,#2287,S,f-loop of vitamin b12,HXKKHQJGJAFBHI-VKHMYHEASA-N,C[C@H](O)CN,0.0,0.0332613363862
2164,#2353,S,nitrosoethane,IFYCAQIXDKZDTB-UHFFFAOYSA-N,CCN=O,0.0,0.0332613363862
5471,#5996,S,6-[bis(2*2*2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1h)-one,ULBPQWIGZUGPHU-UHFFFAOYSA-N,O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,0.0,0.0332141183317
1114,#1194,S,mephentermine,RXQCGGRTAILOIN-UHFFFAOYSA-N,CNC(C)(C)Cc1ccccc1,0.0,0.0332112424076
2426,#2653,S,1-benzyl-(r)-propylamine,IOLQWLOHKZENDW-JTQLQIEISA-N,CC[C@H](N)Cc1ccccc1,0.0,0.0332112424076
73,#83,S,phentermine,DHHVAGZRUROJKS-UHFFFAOYSA-N,CC(C)(N)Cc1ccccc1,0.0,0.0332112424076
1314,#1410,S,pargyline,DPWPWRLQFGFJFI-UHFFFAOYSA-N,C#CCN(C)Cc1ccccc1,0.0,0.0332112424076
1273,#1365,S,methamphetamine,MYWUZJCMWCOHBA-VIFPVBQESA-N,CN[C@@H](C)Cc1ccccc1,0.0,0.0332112424076
2588,#2836,S,1-proponol,BDERNNFJNOPAEC-UHFFFAOYSA-N,CCCO,0.0,0.0332006402314
5496,#6022,S,2-aminoethyl naphthalen-1-ylacetate,PDCSQCHNOPNJMK-UHFFFAOYSA-N,NCCOC(=O)Cc1cccc2ccccc12,0.0,0.0331887416542
1317,#1413,S,5-fluorouridine,FHIDNBAQOFJWCA-UAKXSSHOSA-N,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,0.0,0.0331858508289
74,#84,S,indecainide,UCEWGESNIULAGX-UHFFFAOYSA-N,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,0.0,0.0331727042794
377,#401,S,dextromethorphan,MKXZASYAUGDDCJ-NJAFHUGGSA-N,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.0,0.0331618078053
5265,#5786,S,(6s)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3*6-dimethyl-5*6-dihydropyrimidin-4(3h)-one,LQOCXPOKEPYGTJ-IBGZPJMESA-N,COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1,0.0,0.0331564210355
5091,#5606,S,5-(dimethylamino)-2-naphthalenesulfonic acid,VENHBDIMAAXWKI-UHFFFAOYSA-N,CN(C)c1cccc2cc(S(=O)(=O)O)ccc12,0.0,0.0331488028169
1607,#1732,S,para-iodo-d-phenylalanine hydroxamic acid,AJEPKWPHKPETBM-MRVPVSSYSA-N,N[C@H](Cc1ccc(I)cc1)C(=O)NO,0.0,0.0331368967891
1806,#1958,S,(2s*3s)-trans-dihydroquercetin,CXQWRCVTCMQVQX-LSDHHAIUSA-N,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,0.0,0.033134073019
3447,#3808,S,didecyl-dimethyl-ammonium,JGFDZZLUDWMUQH-UHFFFAOYSA-N,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,0.0,0.0331328511238
4949,#5456,S,2-imino-5-(1-pyridin-2-yl-meth-(e)-ylidene)-1*3-thiazolidin-4-one,LHGOQMPIWSCKBA-UHFFFAOYSA-N,N=C1NC(=O)/C(=C\c2ccccn2)S1,0.0,0.0331260301173
5391,#5916,S,5-[(e)-(5-chloro-2-oxo-1*2-dihydro-3h-indol-3-ylidene)methyl]-n-[2-(diethylamino)ethyl]-2*4-dimethyl-1h-pyrrole-3-carboxamide,XPLJEFSRINKZLC-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,0.0,0.0331248082221
430,#464,S,valaciclovir,HDOVUKNUBWVHOX-QMMMGPOBSA-N,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,0.0,0.033124152571
777,#831,S,isoniazid,QRXWMOHMRWLFEY-UHFFFAOYSA-N,NNC(=O)c1ccncc1,0.0,0.0331192277372
3020,#3325,S,adenosine-5'-phosphosulfate,IRLPACMLTUPBCL-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H](O)[C@H]1O,0.0,0.0330987200141
2832,#3117,S,8*9*10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1*3-diaza-spiro[4.5]decane-2*4-dione,RIUIMUSXAGXXON-QMGFNSACSA-N,CN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,0.0,0.0330845825374
2094,#2274,S,beta-d-fructopyranose,LKDRXBCSQODPBY-FSIIMWSLSA-N,OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0330795869231
6456,#7061,S,paritaprevir,UAUIUKWPKRJZJV-NFRYGHHESA-N,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,0.0,0.0330691486597
2235,#2436,S,acetamide,DLFVBJFMPXGRIB-UHFFFAOYSA-N,CC(N)=O,0.0,0.0330469273031
4880,#5381,S,2*6-diamino-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,WFECBOHPSURSGU-UHFFFAOYSA-N,Nc1nc2cc3nc(N)[nH]c3cc2c(=O)[nH]1,0.0,0.0330450534821
597,#647,S,irinotecan,UWKQSNNFCGGAFS-XIFFEERXSA-N,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.0,0.0330318138003
2833,#3118,S,brequinar analog,WYKKHJQZENLZID-UHFFFAOYSA-N,Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O,0.0,0.0330213308334
3958,#4376,S,mepenzolate,GKNPSSNBBWDAGH-UHFFFAOYSA-N,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.0,0.0330189913511
4142,#4599,S,lumateperone,HOIIHACBCFLJET-SFTDATJTSA-N,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,0.0,0.0330085046589
4959,#5466,S,4-{5-[(z)-(2-imino-4-oxo-1*3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid,JLRKRQCTYQGDKJ-UHFFFAOYSA-N,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1,0.0,0.0330076441169
760,#814,S,maprotiline,QSLMDECMDJKHMQ-UHFFFAOYSA-N,CNCCCC12CCC(c3ccccc31)c1ccccc12,0.0,0.033000536263
2918,#3212,S,5(r)-5-fluoro-beta-d-xylopyranosyl-enzyme intermediate,XKMGDFKROIEADD-VQOCEVNASA-N,O[C@H]1O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0329352915287
4503,#4998,S,1-(cyclohexylamino)-3-(6-methyl-3*4-dihydro-1h-carbazol-9(2h)-yl)propan-2-ol,AXYFCRIRLKSCRR-SFHVURJKSA-N,Cc1ccc2c(c1)c1c(n2C[C@@H](O)CNC2CCCCC2)CCCC1,0.0,0.0329295508564
767,#821,S,hexafluronium,HDZAQYPYABGTCL-UHFFFAOYSA-N,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,0.0,0.0329006426036
4628,#5125,S,(1s*3r*6s)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid,BFZXMIUWGSTUAL-ZSOKXDGFSA-N,O=C(O)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O,0.0,0.0328877083957
5778,#6310,S,6-chloro-2-(1-furo[2*3-c]pyridin-5-yl-ethylsulfanyl)-pyrimidin-4-ylamine,ATCRIOJPQXDFNY-ZETCQYMHSA-N,C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1,0.0,0.0328870750964
1426,#1533,S,5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-one,BEJNERDRQOWKJM-UHFFFAOYSA-N,O=c1cc(CO)occ1O,0.0,0.0328761786222
125,#137,S,benzatropine,GIJXKZJWITVLHI-PMOLBWCYSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.0,0.0328745692968
2888,#3180,S,biotinyl p-nitroaniline,PORZMUYPQKOFQY-YDHLFZDLSA-N,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc([N+](=O)[O-])cc1,0.0,0.0328652262688
4892,#5396,S,4-chloro-n-[(2s)-2-methyl-2*3-dihydro-1h-indol-1-yl]-3-sulfamoylbenzamide,NDDAHWYSQHTHNT-JTQLQIEISA-N,C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0328646413982
639,#692,S,indapamide,NDDAHWYSQHTHNT-UHFFFAOYSA-N,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0328646413982
6330,#6899,S,mesna,ZNEWHQLOPFWXOF-UHFFFAOYSA-N,O=S(=O)(O)CCS,0.0,0.0328643471003
4950,#5457,S,(1r*3r)-5-[(2e)-3-{(1s*3r)-2*2*3-trimethyl-3-[6*6*6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1*3-diol,PCHUQQNKOFNVDU-XCJLJZCSSA-N,CC1(C)[C@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F,0.0,0.032855451107
4218,#4687,S,lumefantrine,DYLGFOYVTXJFJP-UHFFFAOYSA-N,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,0.0,0.0328357666731
1021,#1091,S,estazolam,CDCHDCWJMGXXRH-UHFFFAOYSA-N,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,0.0,0.0328357443213
4878,#5379,S,2[4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1h)*3'-pyrrolidine]-1*2'*3*5'(2h)-tetrone,BMHZAHGTGIZZCT-LJQANCHMSA-N,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12,0.0,0.0328116379678
2972,#3274,S,2*4*6-trinitrophenol,OXNIZHLAWKMVMX-UHFFFAOYSA-N,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0.0,0.0328106246889
1452,#1561,S,adenylyl-3'-5'-phospho-uridine-3'-monophosphate,FZCSEXOMUJFOHQ-GSYYSYIHSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2OP(=O)(O)O)[C@H]1O,0.0,0.0327869057655
2730,#2996,S,beta-mercaptoethanol,DGVVWUTYPXICAM-UHFFFAOYSA-N,OCCS,0.0,0.0327478982508
1595,#1720,S,2-thioethenamine,JLZMZFJVTNYDOT-UHFFFAOYSA-N,N/C=C/S,0.0,0.0327478982508
1024,#1094,S,halofantrine,FOHHNHSLJDZUGQ-UHFFFAOYSA-N,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,0.0,0.0326771214604
86,#97,S,pyrimethamine,WKSAUQYGYAYLPV-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.0,0.0326000750065
1893,#2054,S,2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethanol,ZIBGPFATKBEMQZ-UHFFFAOYSA-N,OCCOCCOCCO,0.0,0.0325741581619
179,#193,S,flucloxacillin,UIOFUWFRIANQPC-JKIFEVAISA-N,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.0325520299375
4446,#4940,S,(2s)-2-methyl-2*3-dihydrothieno[2*3-f][1*4]oxazepin-5-amine,TUOXPJFCQDMQOX-YFKPBYRVSA-N,C[C@H]1CNC(=N)c2sccc2O1,0.0,0.0324834138155
854,#916,S,carphenazine,DYCNETKPCXPXNW-UHFFFAOYSA-N,CCC(=O)c1ccc2c(c1)N(CCN1CCN(CCO)CC1)c1ccccc1S2,0.0,0.0324706546962
1858,#2016,S,cra_9334,XKCHOMIJYLHXLI-UHFFFAOYSA-N,Cc1cc(Br)c(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1,0.0,0.0324408821762
4171,#4632,S,amrubicin,VJZITPJGSQKZMX-XDPRQOKASA-N,CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O,0.0,0.0323533639312
2934,#3228,S,[4-(4-hydroxy-3-iodo-phenoxy)-3*5-diiodo-phenyl]-acetic acid,UOWZUVNAGUAEQC-UHFFFAOYSA-N,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0.0,0.032340221107
5959,#6502,S,2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1*3-benzothiazol-3-ium,NOVJJPLRUMZSDK-UHFFFAOYSA-O,CN(C)c1ccc(-c2sc3cc(O)ccc3[n+]2C)cc1,0.0,0.0323377661407
3360,#3708,S,n-formylpiperidine,FEWLNYSYJNLUOO-UHFFFAOYSA-N,O=CN1CCCCC1,0.0,0.0323320515454
5254,#5775,S,2-chloro-5-nitro-n-phenylbenzamide,DNTSIBUQMRRYIU-UHFFFAOYSA-N,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0.0,0.0323080271482
4281,#4772,S,2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1*3-benzoxazol-5-ol,MQIMZDXIAHJKQP-UHFFFAOYSA-N,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,0.0,0.0322470776737
3725,#4123,S,5-aminoimidazole ribonucleoside,NKYAAYKKNSYIIW-ZAKLUEHWSA-N,Nc1cncn1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.032245375216
322,#344,S,loratadine,JCCNYMKQOSZNPW-UHFFFAOYSA-N,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.0,0.0322307124734
6376,#6972,S,cp-39*332,HLOCJJORRHQDKS-UHFFFAOYSA-N,CNC1Cc2ccccc2C(c2ccccc2)C1,0.0,0.0322235487401
5690,#6220,S,(1s*2s*3r*6r)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1*2*3-triol,UPZUHYMBTUUPML-KBXIAJHMSA-N,CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0322232916951
2592,#2841,S,4*5-dimethyl-1*2-phenylenediamine,XSZYBMMYQCYIPC-UHFFFAOYSA-N,Cc1cc(N)c(N)cc1C,0.0,0.0321974419057
4559,#5056,S,1-chloro-6-(4-hydroxyphenyl)-2-naphthol,YHEHVRSGKUYDON-UHFFFAOYSA-N,Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1,0.0,0.0321937315166
2416,#2642,S,l-rhamnose,PNNNRSAQSRJVSB-JGWLITMVSA-N,C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O,0.0,0.0321840569377
1999,#2168,S,2-benzo[1*3]dioxol-5-ylmethyl-3-benzyl-succinic acid,ASEJDWRSZYAIOT-GJZGRUSLSA-N,O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O,0.0,0.0321825668216
6334,#6906,S,eslicarbazepine acetate,QIALRBLEEWJACW-INIZCTEOSA-N,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21,0.0,0.032149463892
6005,#6549,S,6*11-dihydro-11-ethyl-6-methyl-9-nitro-5h-pyrido[2*3-b][1*5]benzodiazepin-5-one,YCFJZPGDTZVVSM-UHFFFAOYSA-N,CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cccnc21,0.0,0.0321406424046
1393,#1496,S,cetrimonium,RLGQACBPNDBWTB-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC[N+](C)(C)C,0.0,0.0320410914719
712,#766,S,isosorbide dinitrate,MOYKHGMNXAOIAT-JGWLITMVSA-N,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0.0,0.0320286564529
2976,#3278,S,bcx-1812,XRQDFNLINLXZLB-VEGXAWMVSA-N,CCC(CC)[C@@H](NC(C)=O)[C@H]1[C@H](NC(=N)N)C[C@@H](C(=O)O)[C@@H]1O,0.0,0.0320201590657
4197,#4660,S,peramivir,XRQDFNLINLXZLB-CKIKVBCHSA-N,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N,0.0,0.0320201590657
5647,#6175,S,4-hydroxy-5-iodo-3-nitrophenylacetyl-epsilon-aminocaproic acid anion,LKGGMBQFWIIXJM-UHFFFAOYSA-N,O=C(O)CCCCCNC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1,0.0,0.0320180505514
5444,#5969,S,3-(4-chlorophenyl)-5-(methylthio)-4h-1*2*4-triazole,YXVAYMRODBYXIQ-UHFFFAOYSA-N,CSc1nnc(-c2ccc(Cl)cc2)[nH]1,0.0,0.0319535620511
1856,#2014,S,2-phenylamino-ethanesulfonic acid,IAVHKMVGTPXJIC-UHFFFAOYSA-N,O=S(=O)(O)CCNc1ccccc1,0.0,0.0319422855973
2633,#2891,S,2-[(2e*6e*10e*14e*18e*22e*26e)-3*7*11*15*19*23*27*31-octamethyldotriaconta-2*6*10*14*18*22*26*30-octaenyl]phenol,VUNQJPPPTJIREN-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O,0.0,0.0319197066128
2215,#2412,S,2*3*-dihydroxybenzoylserine,VDTYHTVHFIIEIL-LURJTMIESA-N,O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O,0.0,0.0318867079914
5985,#6528,S,{1-[2-(1-formyl-propyl)-3-methanesulfonylamino-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester,NOWIRVOXJOWTSQ-FXUDXRNXSA-N,CC[C@H](C=O)[C@@H]1[C@@H](NS(C)(=O)=O)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,0.0,0.0318809896708
3784,#4186,S,biphenylalanine,JCZLABDVDPYLRZ-AWEZNQCLSA-N,N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O,0.0,0.0318775773048
5780,#6312,S,(4as*4br*10bs*12as)-12a-methyl-1*3-dioxo-2-(pyridin-3-ylmethyl)-1*2*3*4*4a*4b*5*6*10b*11*12*12a-dodecahydronaphtho[2*1-f]isoquinolin-8-yl sulfamate,LSJKARAMQNGZDF-YOEKFXIASA-N,C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O,0.0,0.0318462997675
4757,#5257,S,2-[(phenylsulfonyl)amino]-5*6*7*8-tetrahydronaphthalene-1-carboxylic acid,RRXVUYHFDBLTEL-UHFFFAOYSA-N,O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2,0.0,0.0318114198744
4932,#5439,S,4-(4-methyl-1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)benzonitrile,MVYDBJXCIFMINH-UHFFFAOYSA-N,Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O,0.0,0.0317982882261
5668,#6198,S,orthonitrophenyl-beta-d-fucopyranoside,SWRPIVXPHLYETN-BVWHHUJWSA-N,C[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0317811965942
973,#1042,S,cilostazol,RRGUKTPIGVIEKM-UHFFFAOYSA-N,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0.0,0.0317653156817
5740,#6271,S,4*4'-bis([h]methylsulfonyl)-2*2'*5*5'-tetrachlorobiphenyl,RDBKPLOYRMCFIY-UHFFFAOYSA-N,CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl,0.0,0.0317594856024
3783,#4185,S,2*5-di-(tert-butyl)-1*4*benzohydroquinone,JZODKRWQWUWGCD-UHFFFAOYSA-N,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,0.0,0.031728092581
4779,#5279,S,3*6*9*12*15-pentaoxaheptadecan-1-ol,NJRFAMBTWHGSDE-UHFFFAOYSA-N,CCOCCOCCOCCOCCOCCO,0.0,0.0317157767713
3330,#3675,S,glycerol,PEDCQBHIVMGVHV-UHFFFAOYSA-N,OCC(O)CO,0.0,0.0317028127611
2073,#2249,S,(2r)-2*3-dihydroxypropanal,MNQZXJOMYWMBOU-VKHMYHEASA-N,O=C[C@H](O)CO,0.0,0.0317028127611
2323,#2535,S,(2s*3r)-1-amino-2-methylbutane-2*3-diol,CNLUNMTZBAHKFI-WHFBIAKZSA-N,C[C@H](O)[C@@](C)(O)CN,0.0,0.0317028127611
5839,#6373,S,4-methyl-n-{(5e)-5-[(5-methyl-2-furyl)methylene]-4-oxo-4*5-dihydro-1*3-thiazol-2-yl}benzenesulfonamide,MXAPQGDBWFYKKX-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(C)o3)S2)cc1,0.0,0.0316969640553
2821,#3105,S,naringenin,FTVWIRXFELQLPI-ZDUSSCGKSA-N,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.0,0.0316956713796
1646,#1776,S,l-d-(a-aminoadipoyl)-l-cysteinyl-d-valine,BYEIJZFKOAXBBV-ATZCPNFKSA-N,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O,0.0,0.0316891595721
3430,#3788,S,1-monohexanoyl-2-hydroxy-sn-glycero-3-phosphate,FIMVTNBZKNVWDN-QMMMGPOBSA-N,CCCCCC(=O)OC[C@H](O)COP(=O)(O)O,0.0,0.031659014523
3001,#3305,S,s-(p-nitrobenzyl)glutathione,OAWORKDPTSAMBZ-QWHCGFSZSA-N,N[C@@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0316429845989
1797,#1948,S,6*7-dioxo-5h-8-ribitylaminolumazine,MIBROOURCUHKMD-MRKVFDINSA-N,O=c1[nH]c(=O)c2[nH]c(=O)c(=O)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2[nH]1,0.0,0.0316373519599
5672,#6202,S,3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid,IRHZCQDCMUWUKV-UHFFFAOYSA-N,CCC/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)[N+](=O)[O-],0.0,0.031621016562
160,#173,S,lidocaine,NNJVILVZKWQKPM-UHFFFAOYSA-N,CCN(CC)CC(=O)Nc1c(C)cccc1C,0.0,0.0315852090716
3043,#3349,S,2-cyclopropylmethylenepropanal,NOQCSSAEKDLHCI-ZCFIWIBFSA-N,C[C@@H](C=O)CC1CC1,0.0,0.031580042094
1489,#1602,S,4r-fluoro-n6-ethanimidoyl-l-lysine,LTCJJIZTKXNFGK-RQJHMYQMSA-N,CC(=N)NCC[C@@H](F)C[C@H](N)C(=O)O,0.0,0.0315626934171
4460,#4954,S,(5s)-2-{[(1s)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1*3-thiazol-4(5h)-one,HYVZYASDRIAOPU-BJOHPYRUSA-N,C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1,0.0,0.0315522514284
4313,#4806,S,3*6*9*12*15*18-hexaoxaicosane,IXFAFGFZFQHRLB-UHFFFAOYSA-N,CCOCCOCCOCCOCCOCCOCC,0.0,0.0315510705113
3105,#3412,S,inhibitor msa367,SVFLQOLSPWURCD-MJVPYHJASA-N,CC(C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1,0.0,0.0315464884043
232,#249,S,mefloquine,XEEQGYMUWCZPDN-UHFFFAOYSA-N,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0.0,0.031542994082
4421,#4915,S,n'-[(1e)-(3*5-dibromo-2*4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide,BMGXNERTVNWBJG-UHFFFAOYSA-N,COc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1,0.0,0.0315315239131
4099,#4547,S,px-12,BPBPYQWMFCTCNG-UHFFFAOYSA-N,CCC(C)SSc1ncc[nH]1,0.0,0.0315257124603
4577,#5074,S,(2s)-n-[(3z)-5-cyclopropyl-3h-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide,JPAWNIKVRIVDBT-NSHDSACASA-N,C[C@H](C(=O)/N=C1/C=C(C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1,0.0,0.0314434282482
3529,#3897,S,guanosine-5'-diphosphate,QGWNDRXFNXRZMB-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.031441308558
2145,#2331,S,aminophosphonic acid-guanylate ester,ZGPDMUBRWRJAQQ-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](N)(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.031441308558
3813,#4218,S,dansyllysine,VQPRNSWQIAHPMS-HNNXBMFYSA-N,CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12,0.0,0.0314108505845
2575,#2823,S,n-pyridoxyl-7-keto-8-aminopelargonic acid-5'-monophosphate,YXEXNGWPUWJMIT-LLVKDONJSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)CCCCCC(=O)O)c1O,0.0,0.0314083695412
5694,#6224,S,2-(2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine,XZEFMZCNXDQXOZ-UHFFFAOYSA-N,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,0.0,0.0313762836158
2392,#2612,S,k201,KCWGETCFOVJEPI-UHFFFAOYSA-N,COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2,0.0,0.0313715599477
5397,#5922,S,(3z)-1-[(6-fluoro-4h-1*3-benzodioxin-8-yl)methyl]-4-phenyl-1h-indole-2*3-dione 3-oxime,SZYREAUDQRVVLV-UHFFFAOYSA-N,O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,0.0,0.0313358344138
6528,#7170,S,fluciclovine,NTEDWGYJNHZKQW-DGMDOPGDSA-N,N[C@]1(C(=O)O)C[C@@H]([18F])C1,0.0,0.0313264727592
1299,#1395,S,valganciclovir,WPVFJKSGQUFQAP-GKAPJAKFSA-N,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,0.0,0.0312753915787
1908,#2069,S,3*6*9*12*15-pentaoxaheptadecane,HYDWALOBQJFOMS-UHFFFAOYSA-N,CCOCCOCCOCCOCCOCC,0.0,0.0312625430524
2928,#3222,S,gamma-glutamyl[s-(2-iodobenzyl)cysteinyl]glycine,QFYJAEOZTBVJQM-QWHCGFSZSA-N,N[C@@H](CCC(=O)N[C@H](CSCc1ccccc1I)C(=O)NCC(=O)O)C(=O)O,0.0,0.0312511138618
3551,#3923,S,s-(3-iodobenzyl)glutathione,AHWSFXKKIDTZBI-QWHCGFSZSA-N,N[C@@H](CCC(=O)N[C@H](CSCc1cccc(I)c1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0312511138618
2161,#2350,S,n-dodecyl-n*n-dimethyl-3-ammonio-1-propanesulfonate,IZWSFJTYBVKZNK-UHFFFAOYSA-O,CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O,0.0,0.0312444027513
4019,#4444,S,ospemifene,LUMKNAVTFCDUIE-UHFFFAOYSA-N,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0.0,0.0312139950693
5007,#5517,S,1-(phenylmethyl)cyclopentyl[(1s)-1-formylpentyl]carbamate,ONABDOMWRCXLPX-KRWDZBQOSA-N,CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1,0.0,0.0311445221305
5297,#5820,S,phenylalanindiol,IFTWVTAUEXLCHB-QMMMGPOBSA-N,N[C@@H](Cc1ccccc1)C(O)O,0.0,0.0310466047376
5983,#6526,S,(2r*6s)-6-{[methyl(3*4*5-trimethoxyphenyl)amino]methyl}-1*2*5*6*7*8-hexahydroquinazoline-2*4-diamine,JJWPLCQODKLEHY-JEOXALJRSA-N,COc1cc(N(C)C[C@H]2CCC3=C(C2)C(=N)N[C@H](N)N3)cc(OC)c1OC,0.0,0.0310409981757
3250,#3584,S,compound 5* 2-(naphthalen-1-yl-oxalyl-amino)-benzoicacid,WQWCUHJIERBOSM-UHFFFAOYSA-N,O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12,0.0,0.0310360789299
1706,#1841,S,fr221647,ZUYUIKKHHBEVHL-GFCCVEGCSA-N,NC(=O)c1cn([C@@H](CO)CCc2ccccc2)cn1,0.0,0.0310203600675
6279,#6842,S,benzoctamine,GNRXCIONJWKSEA-UHFFFAOYSA-N,CNCC12CCC(c3ccccc31)c1ccccc12,0.0,0.0310084931552
5459,#5984,S,2-[4-({[(3*5-dichlorophenyl)amino]carbonyl}amino)phenoxy]-2-methylpropanoic acid,OYJPTSMWFKGZJM-UHFFFAOYSA-N,CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O,0.0,0.0309511926025
3365,#3715,S,4-methyl-1*2-benzenediol,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,Cc1ccc(O)c(O)c1,0.0,0.0309354346246
465,#501,S,furazolidone,PLHJDBGFXBMTGZ-UHFFFAOYSA-N,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,0.0,0.0309259239584
3494,#3859,S,5*4'-dideoxyflavanone,SWAJPHCXKPCPQZ-AWEZNQCLSA-N,O=C1C[C@@H](c2ccccc2)Oc2cc(O)ccc21,0.0,0.0309233814478
3851,#4258,S,dimethyl-(4*5*6*7-tetrabromo-1h-benzoimidazol-2-yl)-amine,SLPJGDQJLTYWCI-UHFFFAOYSA-N,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,0.0,0.0309184063226
5413,#5938,S,n-[(13-cyclohexyl-6*7-dihydroindolo[1*2-d][1*4]benzoxazepin-10-yl)carbonyl]-2-methyl-l-alanine,LNQWELVSNCYKDU-UHFFFAOYSA-N,CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O,0.0,0.0309157669544
101,#112,S,nelfinavir,QAGYKUNXZHXKMR-HKWSIXNMSA-N,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,0.0,0.0309111364186
1772,#1917,S,phenylacetaldehyde,DTUQWGWMVIHBKE-UHFFFAOYSA-N,O=CCc1ccccc1,0.0,0.0308702327311
328,#350,S,nabumetone,BLXXJMDCKKHMKV-UHFFFAOYSA-N,COc1ccc2cc(CCC(C)=O)ccc2c1,0.0,0.0308465752751
46,#55,S,vitamin a,FPIPGXGPPPQFEQ-UHFFFAOYSA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,0.0,0.0308357477188
925,#990,S,chlorphenamine,SOYKEARSMXGVTM-UHFFFAOYSA-N,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,0.0,0.0308155491948
1769,#1911,S,2*5-dideoxy-2*5-imino-d-glucitol,PFYHYHZGDNWFIF-BXKVDMCESA-N,OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0307418070734
6197,#6756,S,perospirone,FBVFZWUMDDXLLG-HDICACEKSA-N,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,0.0,0.0306963175535
2008,#2178,S,s-methyl phosphocysteine,IIALWEPLPCANHU-VKHMYHEASA-N,N[C@@H](CSCP(=O)(O)O)C(=O)O,0.0,0.0306285060942
1040,#1112,S,bromodiphenhydramine,NUNIWXHYABYXKF-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,0.0,0.0305582880974
2998,#3302,S,dibenzofuran-4*6-dicarboxylic acid,HBBGSNOHAGNQRQ-UHFFFAOYSA-N,O=C(O)c1cccc2c1oc1c(C(=O)O)cccc12,0.0,0.0305342935026
2159,#2348,S,heptanamide,AEDIXYWIVPYNBI-UHFFFAOYSA-N,CCCCCCC(N)=O,0.0,0.0305124409497
6121,#6672,S,1-phenyl-1h-pyrazole-4-carboxylic acid,ZROILLPDIUNLSE-UHFFFAOYSA-N,O=C(O)c1cnn(-c2ccccc2)c1,0.0,0.0305012464523
3339,#3684,S,open form of 2'-deoxy-ribofuranose-5'-phosphate,YCHBTVQJICBXEI-RFZPGFLSSA-N,O=P(O)(O)OC[C@@H](O)[C@H](O)CCO,0.0,0.030500093475
151,#164,S,betazole,JXDFEQONERDKSS-UHFFFAOYSA-N,NCCc1ccn[nH]1,0.0,0.0304898731411
4906,#5411,S,1*1'-biphenyl-2-sulfinic acid,LZCLZDCSBDVAOV-UHFFFAOYSA-N,O=[S@](O)c1ccccc1-c1ccccc1,0.0,0.0304714478552
4073,#4508,S,rotigotine,KFQYTPMOWPVWEJ-INIZCTEOSA-N,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,0.0,0.0304368063807
6251,#6813,S,epirizole,RHAXSHUQNIEUEY-UHFFFAOYSA-N,COc1cc(C)nc(-n2nc(C)cc2OC)n1,0.0,0.0304246190935
4033,#4459,S,canfosfamide,OJLHWPALWODJPQ-QNWVGRARSA-N,N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,0.0,0.0304153878242
62,#71,S,masoprocol,HCZKYJDFEPMADG-TXEJJXNPSA-N,C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,0.0,0.0304037611932
5056,#5567,S,5-[(1s)-1-(3-chlorophenyl)ethoxy]quinazoline-2*4-diamine,IDHINEMSCUFEIP-VIFPVBQESA-N,C[C@H](Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1,0.0,0.030398145318
1085,#1162,S,kava,OMNGEVNATYFZGG-UHFFFAOYSA-N,COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1,0.0,0.0303813125938
2022,#2194,S,(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide,ZFWHOUCRVSOZJE-CQSZACIVSA-N,C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21,0.0,0.030370105058
2780,#3053,S,2-hydroxymethyl-pyrrolidine-3*4-diol,OQEBIHBLFRADNM-YUPRTTJUSA-N,OC[C@@H]1NC[C@H](O)[C@H]1O,0.0,0.0303068272769
4389,#4882,S,n-(3-cyclopropyl-1h-pyrazol-5-yl)-2-(2-naphthyl)acetamide,RIGZCVNCFXYBEG-UHFFFAOYSA-N,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1,0.0,0.0302980281413
4137,#4593,S,uc-781,YZHIXLCGPOTQNB-UHFFFAOYSA-N,CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl,0.0,0.0302766449749
4976,#5486,S,n-[(1s)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide,VYLDPSVXLWTIAJ-HNNXBMFYSA-N,CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccncc1,0.0,0.0302445143461
3123,#3431,S,7-iodo-1*2*3*4-tetrahydro-isoquinoline,FFCFXJXBXUOFIU-UHFFFAOYSA-N,Ic1ccc2c(c1)CNCC2,0.0,0.0302351657301
3668,#4062,S,r-styrene oxide,AWMVMTVKBNGEAK-QMMMGPOBSA-N,c1ccc([C@@H]2CO2)cc1,0.0,0.0302351657301
1968,#2134,S,tetrahydropyran,DHXVGJBLRPWPCS-UHFFFAOYSA-N,C1CCOCC1,0.0,0.0302351657301
3137,#3448,S,2-chloro-6-methyl-aniline,RFDXLWZZNPOBLL-MRVPVSSYSA-N,C=C1C=CC=C(C)[C@@H]1N,0.0,0.0302351657301
1399,#1502,S,2-aminophenol,CDAWCLOXVUBKRW-UHFFFAOYSA-N,Nc1ccccc1O,0.0,0.0301913451403
3278,#3615,S,methionine phosphinate,CZRBNMUARBZMHQ-SCSAIBSYSA-N,CSCC[C@H](N)[PH](=O)O,0.0,0.0301644951105
5584,#6111,S,4-(1*3-benzoxazol-2-yl)-2*6-dibromophenol,DMOJYCAJRLAKQW-UHFFFAOYSA-N,Oc1c(Br)cc(-c2nc3ccccc3o2)cc1Br,0.0,0.0301523972303
4550,#5047,S,4-(4-fluorobenzyl)piperidine,JLAKCHGEEBPDQI-UHFFFAOYSA-N,Fc1ccc(CC2CCNCC2)cc1,0.0,0.0301308948547
2154,#2342,S,n-[o-phosphono-pyridoxyl]-isoleucine,GZZDWFDWHXPWJK-PELKAZGASA-N,CC[C@@H](C)[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,0.0,0.0301266051829
2494,#2730,S,(r)-n-(1-methyl-hexyl)-formamide,GFVRKPKAQHTAQK-QMMMGPOBSA-N,CCCCC[C@H](C)NC=O,0.0,0.0301199648529
1738,#1875,S,n-1-methylheptylformamide,YWFHDUFNGSJLTL-VIFPVBQESA-N,CCCCCC[C@H](C)NC=O,0.0,0.0301199648529
1884,#2045,S,2-deoxy-2-fluoro-alpha-d-mannosyl fluoride,YZRDPODBASCWCK-QZABAPFNSA-N,OC[C@H]1O[C@@H](F)[C@H](F)[C@@H](O)[C@@H]1O,0.0,0.0301113165915
3019,#3324,S,s-ethyl-n-phenyl-isothiourea,LAXNJIWNBHHMDO-UHFFFAOYSA-N,CCSC(=N)Nc1ccccc1,0.0,0.0301109049469
2530,#2771,S,thymidine-5'- diphosphate,UJLXYODCHAELLY-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0301073044538
2797,#3076,S,uridine-5'-diphosphate,XCCTYIAWTASOJW-ZAKLUEHWSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0301073044538
1329,#1426,S,o1-methyl-glucose,HOVAGTYPODGVJG-XUUWZHRGSA-N,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0301048774272
1606,#1731,S,methyl alpha-d-mannoside,HOVAGTYPODGVJG-VEIUFWFVSA-N,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0301048774272
1710,#1845,S,methyl alpha-galactoside,HOVAGTYPODGVJG-PZRMXXKTSA-N,CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0301048774272
3302,#3644,S,methyl beta-galactoside,HOVAGTYPODGVJG-VOQCIKJUSA-N,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0301048774272
2885,#3177,S,s-phosphocysteine,MNEMQJJMDDZXRO-REOHCLBHSA-N,N[C@@H](CSP(=O)(O)O)C(=O)O,0.0,0.0300969760865
3681,#4075,S,phosphoric acid-2'-[2'-deoxy-uridine]ester-5'-guanosine ester,DFYLLEBFVZTKHD-BWDUBGIRSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0300606694072
2806,#3087,S,uridylyl-2'-5'-phospho-adenosine,QARCCHXXGAIRFS-YZCDDZTHSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,0.0,0.0300606694072
872,#935,S,praziquantel,FSVJFNAIGNNGKK-UHFFFAOYSA-N,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0.0,0.0300391316414
281,#302,S,pramipexole,FASDKYOPVNHBLU-ZETCQYMHSA-N,CCCN[C@H]1CCc2nc(N)sc2C1,0.0,0.0300314929336
2872,#3164,S,acylated ceftazidime,VEHPZKIFULQYFS-OQPBUACISA-N,C=C1CS[C@@H]([C@@H](C=O)NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)N=C1C(=O)O,0.0,0.03002903983
1184,#1273,S,acetorphine,LFYBMMHFJIAKFE-PMEKXCSPSA-N,CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,0.0,0.0299812424928
1783,#1932,S,2-(2-hydroxy-phenyl)-1h-benzoimidazole-5-carboxamidine,CDVCRKGBQLPJRQ-UHFFFAOYSA-N,N=C(N)c1ccc2c(c1)N/C(=C1/C=CC=CC1=O)N2,0.0,0.0299804788083
2084,#2262,S,3'-o-acetylthymidine-5'-diphosphate,UWSIAAWKEICIJY-AEJSXWLSSA-N,CC(=O)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0299793034792
5922,#6463,S,2-[(1s)-1-benzyl-2-sulfanylethyl]-1h-imidazo[4*5-c]pyridin-5-ium,DCUCDCAIOMIBEA-GFCCVEGCSA-N,SC[C@@H](Cc1ccccc1)c1nc2cnccc2[nH]1,0.0,0.0299623627216
1748,#1887,S,n-isopropyl-n'-hydroxyguanidine,OITVEDMMUMUWTL-UHFFFAOYSA-N,CC(C)NC(=N)NO,0.0,0.0299482960254
4236,#4708,S,bafilomycin a1,XDHNQDDQEHDUTM-ZGOPVUMHSA-N,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,0.0,0.0299214832485
6365,#6961,S,benzylfentanyl,POQDXIFVWVZVML-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,0.0,0.0299130640924
365,#388,S,flutamide,MKXKFYHWDHIYRV-UHFFFAOYSA-N,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0,0.0299109909683
4930,#5436,S,4-(5-benzenesulfonylamino-1-methyl-1h-benzoimidazol-2-ylmethyl)-benzamidine,MEUAVGJWGDPTLF-UHFFFAOYSA-N,Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0.0,0.0299068763852
754,#808,S,famotidine,XUFQPHANEAPEMJ-UHFFFAOYSA-N,N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1,0.0,0.0299068633467
2968,#3270,S,3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid,LRHXIDOGMBZJFN-UHFFFAOYSA-N,Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1,0.0,0.0298987589777
4640,#5138,S,6-chloro-3-(3-methylisoxazol-5-yl)-4-phenylquinolin-2(1h)-one,QINNOQKHPLWGBK-UHFFFAOYSA-N,Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1,0.0,0.0298950448632
6445,#7049,S,trapidil,GSNOZLZNQMLSKJ-UHFFFAOYSA-N,CCN(CC)c1cc(C)nc2ncnn12,0.0,0.0298879928887
2662,#2920,S,thiocellobiose,VDQIIPZYLPYPNM-SYQMOTIOSA-N,OC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0298838187009
3239,#3570,S,1-methyl-2-oxy-5*5-dimethyl pyrrolidine,YARDEGUIPATLSG-UHFFFAOYSA-N,CN1C(=O)CCC1(C)C,0.0,0.029874863103
983,#1053,S,idarubicin,XDXDZDZNSLXDNA-TZNDIEGXSA-N,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,0.0,0.0298327244818
572,#619,S,risperidone,RAPZEAPATHNIPO-UHFFFAOYSA-N,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0.0,0.0298304408789
1662,#1792,S,2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol,SLNYBUIEAMRFSZ-UHFFFAOYSA-N,COCCOCCOCCOCCOCCO,0.0,0.0298095215112
706,#759,S,eprosartan,OROAFUQRIXKEMV-UHFFFAOYSA-N,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,0.0,0.0298090521246
558,#603,S,adefovir dipivoxil,WOZSCQDILHKSGG-UHFFFAOYSA-N,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,0.0,0.0297484137118
4780,#5280,S,4-(2-aminoethyl)-2-cyclohexylphenol,DOCCSEDGBYCYLS-UHFFFAOYSA-N,NCCc1ccc(O)c(C2CCCCC2)c1,0.0,0.0297330506146
773,#827,S,fulvestrant,VWUXBMIQPBEWFH-LQKBAPIOSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O,0.0,0.0296821948141
961,#1029,S,sertaconazole,JLGKQTAYUIMGRK-UHFFFAOYSA-N,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,0.0,0.0296362489462
1137,#1226,S,cefepime,HVFLCNVBZFFHBT-CXAGYDPISA-O,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,0.0,0.0296140592545
5193,#5712,S,(3r)-3-(fluoromethyl)-n-(3*3*3-trifluoropropyl)-1*2*3*4-tetrahydroisoquinoline-7-sulfonamide,BBUDQLKRZPRPFD-LLVKDONJSA-N,O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2,0.0,0.0296125020832
1650,#1780,S,n-cyclohexyl-n'-(4-iodophenyl)urea,AQTBUVAFYDVTFD-UHFFFAOYSA-N,O=C(Nc1ccc(I)cc1)NC1CCCCC1,0.0,0.0296092759818
582,#630,S,modafinil,YFGHCGITMMYXAQ-UHFFFAOYSA-N,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0.0,0.0296032968909
4184,#4647,S,armodafinil,YFGHCGITMMYXAQ-LJQANCHMSA-N,NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1,0.0,0.0296032968909
5416,#5941,S,(e)-3*4-dihydroxy-n'-[(2-methoxynaphthalen-1-yl)methylene]benzohydrazide,TVOPERZEGKBKAY-UHFFFAOYSA-N,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(O)c(O)c1,0.0,0.0295770075172
1826,#1979,S,3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid,PZCKFQRRNSACOM-LMVFSUKVSA-N,C[C@H]1C[C@@H](S(=O)(=O)O)N[C@@H]1C(=O)O,0.0,0.0295609347522
2967,#3268,S,phosphonoacetohydroxamic acid,LDKRAXXVBWHMRH-UHFFFAOYSA-N,O=C(CP(=O)(O)O)NO,0.0,0.0295445863158
3595,#3977,S,3-(phosphonomethyl)pyridine-2-carboxylic acid,ROSWJUKEABEPFJ-UHFFFAOYSA-N,O=C(O)c1ncccc1CP(=O)(O)O,0.0,0.0295445863158
4216,#4685,S,isometheptene,XVQUOJBERHHONY-UHFFFAOYSA-N,CNC(C)CCC=C(C)C,0.0,0.0295409038663
3734,#4133,S,n-{[(2s*3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-,TUAMLRIDHTYTCM-WKLONVCASA-N,CCOC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O,0.0,0.0295407809317
385,#412,S,tolnaftate,FUSNMLFNXJSCDI-UHFFFAOYSA-N,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0.0,0.0295374449342
4919,#5424,S,1*3-diphenylurea,GWEHVDNNLFDJLR-UHFFFAOYSA-N,O=C(Nc1ccccc1)Nc1ccccc1,0.0,0.0295241419226
1992,#2159,S,3-o-methylfructose in linear form,OFSVCCCZZQKHKQ-PIYBLCFFSA-N,CO[C@@H](C(=O)CO)[C@@H](O)[C@H](O)CO,0.0,0.0295037962496
2406,#2629,S,fosmidomycin,GJXWDTUCERCKIX-UHFFFAOYSA-N,O=CN(O)CCCP(=O)(O)O,0.0,0.0294957291335
3526,#3894,S,2*3-difluorobenzyl alcohol,JSFGDUIJQWWBGY-UHFFFAOYSA-N,OCc1cccc(F)c1F,0.0,0.0294810570776
2639,#2897,S,3*5-difluoroaniline,KQOIBXZRCYFZSO-UHFFFAOYSA-N,Nc1cc(F)cc(F)c1,0.0,0.0294810570776
3625,#4013,S,2*4-difluorobenzyl alcohol 2*4-difluoro-1-(hydroxymethyl)benzene,NIJZBWHOHNWJBX-UHFFFAOYSA-N,OCc1ccc(F)cc1F,0.0,0.0294810570776
2927,#3221,S,n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide,FSRPBGBMEKDSIJ-CYBMUJFWSA-N,CC[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc2[nH]ccc2c1,0.0,0.0294702686369
1680,#1811,S,n-[3-[(1-aminoethyl)(hydroxy)phosphoryl]-2-(1*1'-biphenyl-4-ylmethyl)propanoyl]alanine,CWJPVKSBGVPXRD-QMTMVMCOSA-N,C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](C)N)C(=O)O,0.0,0.0294154845178
2418,#2645,S,8*9*10-trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1*3-diaza-spiro[4.5]decan-4-one,OEWLGQKSTDZKFN-UXDJRKLDSA-N,O=C1NC(=S)N[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,0.0,0.029380178079
3814,#4219,S,n-methyl-n-[(1r)-1-methyl-2-phenylethyl]prop-2-en-1-amine,BVYBGDRWIWQPOV-GFCCVEGCSA-N,C=CCN(C)[C@H](C)Cc1ccccc1,0.0,0.0293455105275
1236,#1327,S,carfentanil,YDSDEBIZUNNPOB-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1,0.0,0.0293361544609
5040,#5551,S,6-(2-fluorobenzyl)-2*4-dimethyl-4*6-dihydro-5h-thieno[2'*3':4*5]pyrrolo[2*3-d]pyridazin-5-one,IEWYEWDDQWYJLU-UHFFFAOYSA-N,Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,0.0,0.0292932558805
54,#63,S,adenosine triphosphate,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0292671993375
1924,#2088,S,2'-monophosphoadenosine-5'-diphosphate,YPTPYQSAVGGMFN-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0292671993375
3310,#3653,S,2*3-dicarboxy-4-(2-chloro-phenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridinium,HMSIYRVIPQHZBI-UHFFFAOYSA-O,CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O,0.0,0.0292654056102
150,#163,S,diatrizoate,YVPYQUNUQOZFHG-UHFFFAOYSA-N,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,0.0292283967137
4663,#5162,S,4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1h-imidazol-1-yl)methyl]benzonitrile,JNUGFGAVPBYSHF-UHFFFAOYSA-N,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,0.0,0.029227912426
1503,#1617,S,tetrabutylammonium ion,DZLFLBLQUQXARW-UHFFFAOYSA-N,CCCC[N+](CCCC)(CCCC)CCCC,0.0,0.0291997380555
2269,#2472,S,dodecane-trimethylamine,VICYBMUVWHJEFT-UHFFFAOYSA-N,CCCCCCCCCCCC[N+](C)(C)C,0.0,0.0291997380555
1185,#1274,S,α-methylthiofentanyl,YPOXDUYRRSUFFG-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,0.0,0.0291795767844
1161,#1250,S,3-methylthiofentanyl,SRARDYUHGVMEQI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C,0.0,0.0291795767844
3567,#3945,S,s-sulphocysteine,NOKPBJYHPHHWAN-REOHCLBHSA-N,N[C@@H](CSS(=O)(=O)O)C(=O)O,0.0,0.0291647892445
6133,#6684,S,tymazoline,QRORCRWSRPKEHR-UHFFFAOYSA-N,Cc1ccc(C(C)C)c(OCC2=NCCN2)c1,0.0,0.0290867295116
158,#171,S,liothyronine,AUYYCJSJGJYCDS-LBPRGKRZSA-N,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.029075589031
2956,#3256,S,lpc-ether,XKBJVQHMEXMFDZ-AREMUKBSSA-O,CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C,0.0,0.0290728155524
2748,#3017,S,5-methyl-5-(4-phenoxy-phenyl)-pyrimidine-2*4*6-trione,RTBMLCLTYAPKIF-UHFFFAOYSA-N,CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O,0.0,0.0290426686406
1695,#1828,S,phosphoaminophosphonic acid guanylate ester,UQABYHGXWYXDTK-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0289977546781
3035,#3340,S,phosphomethylphosphonic acid-guanylate ester,PHBDHXOBFUBCJD-FCIPNVEPSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0289977546781
2874,#3166,S,phosphomethylphosphonic acid guanylate ester,GXTIEXDFEKYVGY-FCIPNVEPSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0289977546781
1169,#1258,S,dihydroetorphine,BRTSNYPDACNMIP-FAWZKKEFSA-N,CCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,0.0,0.0289851203561
1307,#1403,S,phenindamine,ISFHAYSTHMVOJR-UHFFFAOYSA-N,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,0.0,0.0289679765701
585,#633,S,carbinoxamine,OJFSXZCBGQGRNV-UHFFFAOYSA-N,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0.0,0.0289543531835
1293,#1389,S,pivampicillin,ZEMIJUDPLILVNQ-ZXFNITATSA-N,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,0.0289491191506
2758,#3027,S,s-oxy cysteine,KLKIIDDWGJYRSN-REOHCLBHSA-N,N[C@@H](C[SH]=O)C(=O)O,0.0,0.0289484951645
1754,#1895,S,3-sulfinoalanine,ADVPTQAUNPRNPO-REOHCLBHSA-N,N[C@@H](C[S@](=O)O)C(=O)O,0.0,0.0289484951645
199,#214,S,floxuridine,ODKNJVUHOIMIIZ-RRKCRQDMSA-N,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0.0,0.0289226025343
6477,#7095,S,piperonyl butoxide,FIPWRIJSWJWJAI-UHFFFAOYSA-N,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.0,0.0289059970528
3543,#3915,S,octamethylenediamine,PWGJDPKCLMLPJW-UHFFFAOYSA-N,NCCCCCCCCN,0.0,0.0289032645524
2989,#3291,S,4-fluorophenethyl alcohol,MWUVGXCUHWKQJE-UHFFFAOYSA-N,OCCc1ccc(F)cc1,0.0,0.0288527309895
4874,#5375,S,n-(biphenyl-4-ylsulfonyl)-d-leucine,FBSVJQQVDISETN-QGZVFWFLSA-N,CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O,0.0,0.0288214813918
6292,#6856,S,finafloxacin,FYMHQCNFKNMJAV-HOTGVXAUSA-N,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,0.028817422688
575,#622,S,meclizine,OCJYIGYOJCODJL-UHFFFAOYSA-N,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0.0,0.0288167893887
4164,#4624,S,lacosamide,VPPJLAIAVCUEMN-GFCCVEGCSA-N,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1,0.0,0.0287827961147
4918,#5423,S,5-(5-chloro-2*4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-3-carboxamide,HUNAOTXNHVALTN-UHFFFAOYSA-N,CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,0.0,0.0287748910487
5580,#6107,S,4-({[(4-methylpiperazin-1-yl)amino]carbonothioyl}amino)benzenesulfonamide,BPPLIZHQOIGRPZ-UHFFFAOYSA-N,CN1CCN(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0.0,0.0287726391107
5229,#5749,S,[4-(5-naphthalen-2-yl-1h-pyrrolo[2*3-b]pyridin-3-yl)phenyl]acetic acid,SWXKLXXVFMYMDP-UHFFFAOYSA-N,O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1,0.0,0.0287705138326
3070,#3376,S,2'-cytidylic acid,YQUAKORMLHPSLZ-XVFCMESISA-N,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(O)n1,0.0,0.02876756154
2664,#2923,S,1-allyl-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine,XFOWZKUTPKXWIE-UHFFFAOYSA-N,C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O,0.0,0.0287567656487
3604,#3987,S,adenylosuccinic acid,OFBHPPMPBOJXRT-VWJPMABRSA-N,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,0.0,0.0287363100797
3252,#3587,S,r-azabisabolene,GGPFTSMJRHEOJG-CQSZACIVSA-N,CC(C)=CCCN(C)[C@@H]1CC=C(C)CC1,0.0,0.0287223402411
1709,#1844,S,s-azabisabolene,GGPFTSMJRHEOJG-AWEZNQCLSA-N,CC(C)=CCCN(C)[C@H]1CC=C(C)CC1,0.0,0.0287223402411
2957,#3257,S,1*3-di(n-propyloxy-a-mannopyranosyl)-carbomyl 5-methyazido-benzene,GKRIMQPDERYOML-WUSUXDPJSA-N,[N-]=[N+]=NCc1cc(C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1,0.0,0.0287097916007
2684,#2945,S,d-2-amino-3-phosphono-propionic acid,LBTABPSJONFLPO-REOHCLBHSA-N,N[C@@H](CP(=O)(O)O)C(=O)O,0.0,0.0286980960518
2158,#2347,S,fumagillin,XXVWUXWNPOXVQB-GIHVWNKVSA-N,CO[C@H]1C([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@](C)(O)CC[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O,0.0,0.0286862049252
5427,#5952,S,4-{4-[4-(3-aminopropoxy)phenyl]-1h-pyrazol-5-yl}-6-chlorobenzene-1*3-diol,XDDGJOIYZAMLBW-UHFFFAOYSA-N,NCCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,0.0,0.0286671835929
2443,#2672,S,8-methyl-9-oxoguanine,NEKSCFHMQPOHBF-UHFFFAOYSA-N,Cc1nc2c(=O)[nH]c(N)nc2o1,0.0,0.0286329295486
786,#841,S,mepivacaine,INWLQCZOYSRPNW-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)C1CCCCN1C,0.0,0.02863211371
6063,#6611,S,5-(3-(2*6-dichloro-4-(4*5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole,TUGBWRGTMLOFAX-UHFFFAOYSA-N,Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1,0.0,0.0286248717457
1478,#1590,S,beta-d-glucopyranose spirohydantoin,QRXBDPYWCAAAAI-UXDJRKLDSA-N,O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,0.0,0.0286185685545
4985,#5495,S,3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1h-indole-6-carboxylic acid,ZKEZEXYKYHYIMQ-UHFFFAOYSA-N,O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1,0.0,0.0285874940455
2812,#3094,S,3-methyl-benzene-1*2-diol,PGSWEKYNAOWQDF-UHFFFAOYSA-N,Cc1cccc(O)c1O,0.0,0.0285765770823
6493,#7130,S,guaiacol,LHGVFZTZFXWLCP-UHFFFAOYSA-N,COc1ccccc1O,0.0,0.0285765770823
5563,#6089,S,3-{(3r*4r)-4-methyl-3-[methyl(7h-pyrrolo[2*3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile,UJLAWZDWDVHWOW-YPMHNXCESA-N,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,0.0,0.0285584423691
3162,#3479,S,n-(5*5*8*8-tetramethyl-5*8-dihydro-naphthalen-2-yl)-terephthalamic acid,WBOCVKMMQAUCOC-UHFFFAOYSA-N,CC1(C)C=CC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0.0,0.0285497177392
5951,#6494,S,(5r)-5-(4-{[(2r)-6-hydroxy-2*5*7*8-tetramethyl-3*4-dihydro-2h-chromen-2-yl]methoxy}benzyl)-1*3-thiazolidine-2*4-dione,GXPHKUHSUJUWKP-NTKDMRAZSA-N,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.0,0.028547283262
79,#89,S,troglitazone,GXPHKUHSUJUWKP-UHFFFAOYSA-N,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.0,0.028547283262
2132,#2317,S,n-acetyl-p-nitrophenylserinol,PIVQDUYOEIAFDM-QWRGUYRKSA-N,CC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1,0.0,0.0285322014242
1048,#1120,S,decamethonium,MTCUAOILFDZKCO-UHFFFAOYSA-N,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.0,0.028526738286
5722,#6253,S,1-methyl-8-(phenylamino)-4*5-dihydro-1h-pyrazolo[4*3-h]quinazoline-3-carboxylic acid,ZOBRPBVIEUWYJR-UHFFFAOYSA-N,Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2,0.0,0.0285127591342
5250,#5771,S,4-(4-chlorophenyl)-4-[4-(1h-pyrazol-4-yl)phenyl]piperidine,LZMOSYUFVYJEPY-UHFFFAOYSA-N,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,0.0,0.0284990239888
2417,#2644,S,(5-chloropyrazolo[1*5-a]pyrimidin-7-yl)-(4-methanesulfonylphenyl)amine,LVNXHNRYPADEAD-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1,0.0,0.0284958835691
6252,#6814,S,eperisone,SQUNAWUMZGQQJD-UHFFFAOYSA-N,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0.0,0.0284240674227
3986,#4406,S,pralnacasan,CXAGHAZMQSCAKJ-WAHHBDPQSA-N,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12,0.0,0.0283894892782
4990,#5500,S,2*4-diamino-1*5-diphenyl-3-hydroxypentane,GZBLEJZADHZBBZ-HOTGVXAUSA-N,N[C@@H](Cc1ccccc1)C(O)[C@@H](N)Cc1ccccc1,0.0,0.0283819716424
3195,#3517,S,l-xylopyranose,SRBFZHDQGSBBOR-CZBDKTQLSA-N,OC1OC[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
3152,#3468,S,tetrahydrooxazine,KHVCOYGKHDJPBZ-WDCZJNDASA-N,OC[C@H]1ONC[C@@H](O)[C@@H]1O,0.0,0.0283799283206
2206,#2403,S,3-deoxy-d-glucosamine,SNDZDGQLFKEBLF-FSIIMWSLSA-N,N[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]1O,0.0,0.0283799283206
1937,#2103,S,beta-d-glucose,WQZGKKKJIJFFOK-VFUOTHLCSA-N,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
3646,#4037,S,alpha-l-fucose,SHZGCJCMOBCMKK-SXUWKVJYSA-N,C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0283799283206
3505,#3871,S,beta-d-ribopyranose,SRBFZHDQGSBBOR-TXICZTDVSA-N,O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0283799283206
3256,#3591,S,d-allopyranose,WQZGKKKJIJFFOK-IVMDWMLBSA-N,OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,0.0,0.0283799283206
2838,#3123,S,alpha-d-fucose,SHZGCJCMOBCMKK-PHYPRBDBSA-N,C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0283799283206
6155,#6706,S,2-deoxyglucose,PMMURAAUARKVCB-CERMHHMHSA-N,OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O,0.0,0.0283799283206
2183,#2376,S,4-deoxy-alpha-d-glucose,HDEMQQHXNOJATE-UNTFVMJOSA-N,OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1,0.0,0.0283799283206
2683,#2944,S,4-deoxy-4-amino-beta-d-glucose,BXZVZSSSRTUQJP-VFUOTHLCSA-N,N[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
2613,#2866,S,duvoglustat,LXBIFEVIBLOUGU-JGWLITMVSA-N,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
2647,#2905,S,beta-l-arabinose,HMFHBZSHGGEWLO-KLVWXMOXSA-N,OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
3077,#3384,S,6-deoxy-alpha-d-glucose,SHZGCJCMOBCMKK-QYESYBIKSA-N,C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
3317,#3660,S,beta-d-fucose,SHZGCJCMOBCMKK-FPRJBGLDSA-N,C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0283799283206
2764,#3033,S,alpha-d-xylopyranose,SRBFZHDQGSBBOR-LECHCGJUSA-N,O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
6471,#7088,S,glucose,WQZGKKKJIJFFOK-GASJEMHNSA-N,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
2521,#2761,S,5-hydroxymethyl-chonduritol,PJPGMULJEYSZBS-VWDOSNQTSA-N,OCC1=C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
3232,#3559,S,1-deoxymannojirimycin,LXBIFEVIBLOUGU-KVTDHHQDSA-N,OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
2677,#2937,S,beta-l-fucose,SHZGCJCMOBCMKK-KGJVWPDLSA-N,C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0283799283206
2559,#2805,S,alpha-l-arabinose,HMFHBZSHGGEWLO-QMKXCQHVSA-N,OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
3578,#3957,S,2-deoxy-beta-d-galactose,PMMURAAUARKVCB-OMMKOOBNSA-N,OC[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O,0.0,0.0283799283206
1557,#1677,S,xylose-derived lactam oxime,JDBSITHMKSTORG-FLRLBIABSA-N,O/N=C1\NC[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0283799283206
1568,#1690,S,ribose,HMFHBZSHGGEWLO-MBMOQRBOSA-N,OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0283799283206
1139,#1228,S,ceftibuten,UNJFKXSSGBWRBZ-ZWNOBZJWSA-N,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,0.0,0.0283533260226
6500,#7137,S,toluene,YXFVVABEGXRONW-UHFFFAOYSA-N,Cc1ccccc1,0.0,0.0283517632633
1952,#2118,S,methylethylamine,LIWAQLJGPBVORC-UHFFFAOYSA-N,CCNC,0.0,0.0283517632633
1829,#1983,S,iodophenyl,SNHMUERNLJLMHN-UHFFFAOYSA-N,Ic1ccccc1,0.0,0.0283517632633
2011,#2181,S,benzylamine,WGQKYBSKWIADBV-UHFFFAOYSA-N,NCc1ccccc1,0.0,0.0283517632633
2304,#2511,S,para-bromobenzyl alcohol,VEDDBHYQWFOITD-UHFFFAOYSA-N,OCc1ccc(Br)cc1,0.0,0.0283517632633
2524,#2764,S,tetramethylammonium ion,QEMXHQIAXOOASZ-UHFFFAOYSA-N,C[N+](C)(C)C,0.0,0.0283517632633
4251,#4730,S,benzyl alcohol,WVDDGKGOMKODPV-UHFFFAOYSA-N,OCc1ccccc1,0.0,0.0283517632633
2549,#2792,S,benzamidine,PXXJHWLDUBFPOL-UHFFFAOYSA-N,N=C(N)c1ccccc1,0.0,0.0283517632633
2725,#2990,S,3-iodo-benzyl alcohol,QGCCNWSXJHGUNL-UHFFFAOYSA-N,OCc1cccc(I)c1,0.0,0.0283517632633
3531,#3902,S,2-bromo-2-propene-1-ol,MDFFZNIQPLKQSG-UHFFFAOYSA-N,C=C(Br)CO,0.0,0.0283517632633
4955,#5462,S,2-amino-6-[2-(1h-indol-6-yl)ethyl]pyrimidin-4(3h)-one,VRAZIAJSKFRSIP-UHFFFAOYSA-N,Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1,0.0,0.0283426344395
3046,#3352,S,3-hydroxyimino quinic acid,WASIBXJFRXJWAR-VPLCAKHXSA-N,O=C(O)[C@]1(O)C/C(=N\O)[C@H](O)[C@@H](O)C1,0.0,0.0283382553607
2451,#2682,S,1-[(1s)-carboxy-2-(methylsulfinyl)ethyl]-(3r)-[(5s)-5-amino-5-carboxypentanamido]-(4r)-sulfanylazetidin-2-one,UFLVUEXXBDLOEJ-NBHIPWOASA-N,C[S@](=O)C[C@@H](C(=O)O)N1C(=O)[C@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]1S,0.0,0.0283273197711
721,#775,S,oxybuprocaine,CMHHMUWAYWTMGS-UHFFFAOYSA-N,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0.0,0.0283163059503
3663,#4054,S,diisopropylphosphono group,BLKXLEPPVDUHBY-UHFFFAOYSA-N,CC(C)O[PH](=O)OC(C)C,0.0,0.0283149015158
1708,#1843,S,adenosine-2'-5'-diphosphate,AEOBEOJCBAYXBA-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0282742343843
1467,#1579,S,adenosine-3'-5'-diphosphate,WHTCPDAXWFLDIH-PERBPWGJSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,0.0,0.0282742343843
5307,#5831,S,2-[(4-fluorophenyl)sulfonylamino]-n-oxo-ethanamide,ATANXIMWDMRRIO-UHFFFAOYSA-N,O=NC(=O)CNS(=O)(=O)c1ccc(F)cc1,0.0,0.0282669235021
3089,#3396,S,[5-hydroxy-6-methyl-4-({[(4e)-3-oxo-1*2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate,KFCQHWOGBVCKHR-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(C/N=C2\CONC2=O)c1O,0.0,0.0282249897718
526,#571,S,tobramycin,NLVFBUXFDBBNBW-PBSUHMDJSA-N,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0.0,0.0282072201371
5724,#6255,S,1-ethoxy-2-(2-ethoxyethoxy)ethane,RRQYJINTUHWNHW-UHFFFAOYSA-N,CCOCCOCCOCC,0.0,0.0281940083951
5204,#5723,S,3-(4-hydroxyphenyl)-1-(2*4*6-trihydroxyphenyl)propan-1-one,VGEREEWJJVICBM-UHFFFAOYSA-N,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,0.0,0.0281353220344
522,#566,S,thioridazine,KLBQZWRITKRQQV-UHFFFAOYSA-N,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0.0,0.0281108599156
1419,#1526,S,3*3'*5*5'-tetraiodothyroacetic acid,PPJYSSNKSXAVDB-UHFFFAOYSA-N,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,0.0,0.0281083974987
2554,#2798,S,[2(formyl-hydroxy-amino)-ethyl]-phosphonic acid,NBAIGNUEKZLOMI-UHFFFAOYSA-N,O=CN(O)CCP(=O)(O)O,0.0,0.0280845742673
1376,#1475,S,n-hydroxy-4-phosphono-butanamide,AKXSFRVADDCWTF-UHFFFAOYSA-N,O=C(CCCP(=O)(O)O)NO,0.0,0.0280845742673
3004,#3309,S,wrr-112,KVZMXOVSHIMGNA-HOTGVXAUSA-N,CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(=O)O,0.0,0.0280376002192
2908,#3201,S,wrr-99,KVZMXOVSHIMGNA-CVEARBPZSA-N,CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(=O)O,0.0,0.0280376002192
1373,#1472,S,indole naphthyridinone,VAZMNDXVXVUKFY-UHFFFAOYSA-N,CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2,0.0,0.028021581471
6460,#7065,S,setiptiline,GVPIXRLYKVFFMK-UHFFFAOYSA-N,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,0.0,0.0279486980289
6160,#6711,S,agmatine,QYPPJABKJHAVHS-UHFFFAOYSA-N,N=C(N)NCCCCN,0.0,0.0279395729303
4046,#4475,S,fenretinide,AKJHMTWEGVYYSE-UHFFFAOYSA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,0.0,0.027895687148
4347,#4840,S,4-(1-methyl-1-phenylethyl)phenol,QBDSZLJBMIMQRS-UHFFFAOYSA-N,CC(C)(c1ccccc1)c1ccc(O)cc1,0.0,0.0278913360089
4290,#4782,S,(4r)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one,PDMUULPVBYQBBK-GFCCVEGCSA-N,CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC,0.0,0.0278848763555
138,#151,S,sulfanilamide,FDDDEECHVMSUSB-UHFFFAOYSA-N,Nc1ccc(S(N)(=O)=O)cc1,0.0,0.0278756972402
6073,#6622,S,2-{3-[(2s)-4*4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1*3(2h)-dione,ZSXNPAWXICXNGZ-HNNXBMFYSA-N,O=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1,0.0,0.0278320722282
4415,#4909,S,n-{2-[(4'-cyano-1*1'-biphenyl-4-yl)oxy]ethyl}-n'-hydroxy-n-methylurea,GVMUNGGWXRKCEU-UHFFFAOYSA-N,CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO,0.0,0.0278095509857
1345,#1442,S,3-(1*10-phenanthrol-2-yl)-l-alanine,LODBCIBKOKOGNL-LBPRGKRZSA-N,N[C@@H](Cc1ccc2ccc3cccnc3c2n1)C(=O)O,0.0,0.0277953967452
5207,#5726,S,glycylalanyl-n-2-naphthyl-l-prolineamide,KCELZXZDIUJGNM-GUYCJALGSA-N,C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1,0.0,0.0277486480772
2837,#3122,S,l-alpha-glycerophosphorylethanolamine,JZNWSCPGTDBMEW-YFKPBYRVSA-N,NCCO[P@](=O)(O)OC[C@@H](O)CO,0.0,0.0277432333678
5162,#5680,S,fluorescin,MURGITYSBWUQTI-UHFFFAOYSA-N,O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21,0.0,0.0277431942523
747,#801,S,ketotifen,ZCVMWBYGMWKGHF-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0.0,0.0277409814298
5309,#5833,S,octyl alpha-l-altropyranoside,HEGSGKPQLMEBJL-QSLWVIQJSA-N,CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.027720393613
2567,#2815,S,b-2-octylglucoside,BVHPDIWLWHHJPD-RKQHYHRCSA-N,CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,0.0,0.027720393613
5310,#5834,S,octyl beta-d-galactopyranoside,HEGSGKPQLMEBJL-MBJXGIAVSA-N,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.027720393613
1497,#1610,S,3-amino-8*9*10-trihydroxy-7-hydroxymethyl-6-oxa-1*3-diaza-spiro[4.5]decane-2*4-dione,KLJXQBRQPPSXPZ-UXDJRKLDSA-N,NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,0.0,0.0277005508542
4069,#4503,S,acclaim,PQKBPHSEKWERTG-UHFFFAOYSA-N,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,0.0,0.0276910942048
3270,#3606,S,uridine 5'-triphosphate,PGAVKCOVUIYSFO-ZAKLUEHWSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0276853088289
1898,#2059,S,deoxyuridine-5'-triphosphate,AHCYMLUZIRLXAA-GKROBHDKSA-N,O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0276853088289
1206,#1297,S,etorphine,CAHCBJPUTCKATP-HBDRVVKHSA-N,CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,0.0,0.0276768263429
3692,#4087,S,l-glycero-d-manno-heptopyranose,BGWQRWREUZVRGI-MAFUWASYSA-N,OC[C@@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0276334676892
2995,#3298,S,n-cyclohexyl-n'-decylurea,LPXYBLIRYGCMPQ-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)NC1CCCCC1,0.0,0.0276198647916
3344,#3689,S,undecanal,KMPQYAYAQWNLME-UHFFFAOYSA-N,CCCCCCCCCCC=O,0.0,0.0275699421763
210,#227,S,nitrofural,IAIWVQXQOWNYOU-UHFFFAOYSA-N,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0.0,0.0275178719312
824,#886,S,tioconazole,QXHHHPZILQDDPS-UHFFFAOYSA-N,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.0,0.0274459943175
5181,#5700,S,1-((1r*2s)-1-{2-[2-(4-chlorophenyl)-1*3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl)-1h-imidazole-4-carboxamide,SMFRBBHLVBWHGB-DJJJIMSYSA-N,C[C@H](O)[C@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,0.0,0.0274255741388
5697,#6227,S,pantothenyl-aminoethanol-11-pivalic acid,BUEKNBNKVUKNIB-LBPRGKRZSA-N,CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO,0.0,0.0274175368249
3824,#4230,S,2-{5-[3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid,ZXWVCCFKIRBLDP-UHFFFAOYSA-N,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12,0.0,0.027374221012
2907,#3200,S,fr230513,URGFTPMACWKJKU-OAHLLOKOSA-N,NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1,0.0,0.027366599068
2346,#2562,S,3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1*3-dienylamino)-indolizine-2-carboxylic acid,FPHMRQWCCZFTTG-UHFFFAOYSA-O,NC(=O)/C=C/C(C[S+](=O)=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O,0.0,0.0273542348295
4296,#4788,S,1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3*4'-piperidin]-5-yl)methanamine,VCUDZTCDUDDJGG-UHFFFAOYSA-N,CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2ccccc12,0.0,0.0273512098938
2642,#2900,S,1-amino-1-carbonyl pentane,TZJGKUCHNFFHGN-ZCFIWIBFSA-N,CCCC[C@@H](N)C=O,0.0,0.0273161474615
6100,#6650,S,2-(4-methoxyphenyl)acetamide,OLKQIWCQICCYQS-UHFFFAOYSA-N,COc1ccc(CC(N)=O)cc1,0.0,0.0273065418005
5872,#6406,S,(s)-(+)-2-[4-(fluorobenzyloxy-benzylamino)propionamide],RJJDIVMWGWHPFE-LBPRGKRZSA-N,C[C@H](/N=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O,0.0,0.0273035205901
2232,#2433,S,purvalanol,ZKDXRFMOHZVXSG-HNNXBMFYSA-N,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,0.0,0.0272960178554
416,#448,S,doxapram,XFDJYSQDBULQSI-UHFFFAOYSA-N,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,0.0,0.0272950045764
2178,#2369,S,2-amino-4-(hydroxymethyl-phosphinyl)butanoic acid,IAJOBQBIJHVGMQ-SCSAIBSYSA-N,C[P@](=O)(O)CC[C@@H](N)C(=O)O,0.0,0.027278739959
3699,#4096,S,glyphosate,XDDAORKBJWWYJS-UHFFFAOYSA-N,O=C(O)CNCP(=O)(O)O,0.0,0.027278739959
912,#976,S,flucytosine,XRECTZIEBJDKEO-UHFFFAOYSA-N,Nc1[nH]c(=O)ncc1F,0.0,0.027262462303
1548,#1665,S,3-(5-amino-7-hydroxy-[1*2*3]triazolo[4*5-d]pyrimidin-2-yl)-benzoic acid,KNLLRZNGRRRPEW-UHFFFAOYSA-N,Nc1nc(O)c2nn(-c3cccc(C(=O)O)c3)nc2n1,0.0,0.0272408463061
3955,#4373,S,debrisoquin,JWPGJSVJDAJRLW-UHFFFAOYSA-N,N=C(N)N1CCc2ccccc2C1,0.0,0.0272309929132
6178,#6734,S,icosapent ethyl,SSQPWTVBQMWLSZ-UHFFFAOYSA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC,0.0,0.0272212680429
394,#426,S,toremifene,XFCLJVABOIYOMF-UHFFFAOYSA-N,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0.0,0.0271796248853
3334,#3679,S,decyloxy-methanol,CDMVCFBAVCCGIE-UHFFFAOYSA-N,CCCCCCCCCCOCO,0.0,0.0271620173007
3588,#3969,S,phosphoaminophosphonic acid-adenylate ester,PVKSNHVPLWYQGJ-FCIPNVEPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0271443687379
3335,#3680,S,n'-pyridoxyl-lysine-5'-monophosphate,FIXMYVJXXYQYGI-GFCCVEGCSA-N,Cc1ncc(COP(=O)(O)O)c(CNCCCC[C@@H](N)C(=O)O)c1O,0.0,0.0271236393601
147,#160,S,ropinirole,UHSKFQJFRQCDBE-UHFFFAOYSA-N,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0.0,0.0271157436073
2860,#3151,S,2-methoxy-4-vinyl-phenol,YOMSJEATGXXYPX-UHFFFAOYSA-N,C=Cc1ccc(O)c(OC)c1,0.0,0.0271114297211
2035,#2207,S,hydantocidin-5'-phosphate,HVXIMXHBUJADCC-MDASVERJSA-N,O=C1NC(=O)[C@@]2(N1)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O,0.0,0.0271081160754
66,#75,S,pentagastrin,NEYNJQRKHLUJRU-DZUOILHNSA-N,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,0.0270821284503
6391,#6987,S,pholcodine,GPFAJKDEDBRFOS-FKQDBXSBSA-N,CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.0,0.0270627159625
1180,#1269,S,2*5-dimethoxyamphetamine,LATVFYDIBMDBSY-UHFFFAOYSA-N,COc1ccc(OC)c(CC(C)N)c1,0.0,0.0270574949682
3,#12,S,s-adenosylmethionine,MEFKEPWMEQBLKI-AIRLBKTGSA-O,C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0270508360118
588,#636,S,epinastine,WHWZLSFABNNENI-UHFFFAOYSA-N,N=C1NCC2c3ccccc3Cc3ccccc3N12,0.0,0.0270334910601
763,#817,S,diethylpropion,XXEPPPIWZFICOJ-UHFFFAOYSA-N,CCN(CC)C(C)C(=O)c1ccccc1,0.0,0.0270133800805
1585,#1708,S,2-aminoethanesulfonic acid,XOAAWQZATWQOTB-UHFFFAOYSA-N,NCCS(=O)(=O)O,0.0,0.0270111169666
2169,#2359,S,l-[(n-hydroxyamino)carbonyl]phenylalanine,IOFPEOPOAMOMBE-QMMMGPOBSA-N,O=C(NO)N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0269921123981
5792,#6325,S,[(3r*4s)-4-hydroxy-3-methyl-2-oxohexyl]phosphonic acid,UXHVQAJQXZWLAW-RITPCOANSA-N,CC[C@H](O)[C@@H](C)C(=O)C[P@@H](=O)O,0.0,0.0269782897085
5188,#5707,S,(2s)-n-[(3s)-1-(2-amino-2-oxoethyl)-2-oxo-1*2*3*4-tetrahydroquinolin-3-yl]-2-chloro-2h-thieno[2*3-b]pyrrole-5-carboxamide,ACSGSLPOHKRZCY-GXTWGEPZSA-N,NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@H](Cl)SC3=N2)Cc2ccccc21,0.0,0.0269723646343
1014,#1084,S,sparfloxacin,DZZWHBIBMUVIIW-DTORHVGOSA-N,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.0,0.0269121974707
5047,#5558,S,bis(4-hydroxyphenyl)methanone,RXNYJUSEXLAVNQ-UHFFFAOYSA-N,O=C(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0268953256309
5248,#5768,S,6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9h-purine,HPWBHQIUIBFTQC-UHFFFAOYSA-N,Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1,0.0,0.0268885139376
4921,#5426,S,4-[3-(3-nitrophenyl)-1*2*4-oxadiazol-5-yl]butanoic acid,LQQYZJRCWBRIMW-UHFFFAOYSA-N,O=C(O)CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1,0.0,0.02684051916
488,#526,S,butoconazole,SWLMUYACZKCSHZ-UHFFFAOYSA-N,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.0,0.0268265008926
2889,#3181,S,isopenicillin n,MIFYHUACUWQUKT-QSKNDCFUSA-N,CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O,0.0,0.026824856177
2431,#2659,S,n1*n14-bis((s-methyl)isothioureido)tetradecane,IOKDMHHZKWLWKO-UHFFFAOYSA-N,CSC(=N)NCCCCCCCCCCCCCCNC(=N)SC,0.0,0.0268226210028
3623,#4011,S,benzo[b]thiophene-2-carboxamidine,JZWDLUGQTRKBNA-UHFFFAOYSA-N,N=C(N)c1cc2ccccc2s1,0.0,0.0268083494157
5955,#6498,S,2-[(2'*3'*4'-trifluorobiphenyl-2-yl)oxy]ethanol,AGXPXFPIOHNDAN-UHFFFAOYSA-N,OCCOc1ccccc1-c1ccc(F)c(F)c1F,0.0,0.0267509464175
301,#322,S,prochlorperazine,WIKYUJGCLQQFNW-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0267168749124
1899,#2060,S,(r)-2-hydroxy-3-sulfopropanoic acid,CQQGIWJSICOUON-REOHCLBHSA-N,O=C(O)[C@@H](O)CS(=O)(=O)O,0.0,0.0267041809857
302,#323,S,cyproheptadine,JJCFRYNCJDLXIK-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0.0,0.0266997888684
2195,#2391,S,undecyl-beta-d-maltopyranoside,UYEMNFYVTFDKRG-LGCFCJMNSA-N,CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,0.0,0.0266823899001
2674,#2934,S,dodecyl-alpha-d-maltoside,NLEBIOOXCVAHBD-DAMKUWBJSA-N,CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,0.0,0.0266823899001
1205,#1296,S,barbituric acid derivative,DNZPLHRZXUJATK-UHFFFAOYSA-N,O=C1NC(=S)NC(=O)C1Cc1ccc(-c2ccccc2C(F)(F)F)o1,0.0,0.0266819316894
1612,#1738,S,3-fluoro-2-methyl-aniline,SLDLVGFPFFLYBM-UHFFFAOYSA-N,Cc1c(N)cccc1F,0.0,0.0266704000533
560,#606,S,procaine,MFDFERRIHVXMIY-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1,0.0,0.0266424827278
2551,#2795,S,s-p-nitrobenzyloxycarbonylglutathione,QYFGPQQSJQOGEO-VEVIJQCQSA-N,N[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0266364403069
2815,#3097,S,n(4)-adenosyl-n(4)-methyl-2*4-diaminobutanoic acid,JISVTSUBJCPLSV-TWBCTODHSA-N,CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0266336426139
2724,#2989,S,heptyl-beta-d-glucopyranoside,NIDYWHLDTIVRJT-UJPOAAIJSA-N,CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0266318190843
3517,#3883,S,3-(4-amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5*6-dihydro-pyran-2-one,ZEBFKFGJWHOOST-LJAQVGFWSA-N,Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N,0.0,0.0265610516071
25,#34,S,n-acetyl-d-glucosamine,MBLBDJOUHNCFQT-LXGUWJNJSA-N,CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0265554301441
1554,#1673,S,putrescine,KIDHWZJUCRJVML-UHFFFAOYSA-N,NCCCCN,0.0,0.0265553873032
738,#792,S,tinidazole,HJLSLZFTEKNLFI-UHFFFAOYSA-N,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.0,0.0265372116119
6240,#6802,S,fendiline,NMKSAYKQLCHXDK-UHFFFAOYSA-N,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,0.0,0.0265317186713
4468,#4963,S,(1s*5s*7r)-n~7~-(biphenyl-4-ylmethyl)-n~3~-hydroxy-6*8-dioxa-3-azabicyclo[3.2.1]octane-3*7-dicarboxamide,PPLDARNGJSQINK-OKZBNKHCSA-N,O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2,0.0,0.0265236962587
3636,#4026,S,tetrabromo-2-benzotriazole,OMZYUVOATZSGJY-UHFFFAOYSA-N,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,0.0,0.0264739021659
3642,#4033,S,1-(4-methoxyphenyl)-3*5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester,ZDSXCFSUGVAQSB-UHFFFAOYSA-N,CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C,0.0,0.0264455657452
1842,#1997,S,flufenamic acid,LPEPZBJOKDYZAD-UHFFFAOYSA-N,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0,0.0264423564076
6283,#6846,S,ledipasvir,VRTWBAAJJOHBQU-KMWAZVGDSA-N,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C,0.0,0.026430554688
4730,#5230,S,2-[(7-hydroxy-naphthalen-1-yl)-oxalyl-amino]-benzoic acid,IGOULVZYQKJJKC-UHFFFAOYSA-N,O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12,0.0,0.026427609846
6034,#6582,S,1-[(3s)-5-phenyl-3-thiophen-2-yl-3h-1*4-benzodiazepin-2-yl]azetidin-3-ol,BKSGACYTXOQQNI-OAQYLSRUSA-N,OC1CN(C2=Nc3ccccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1,0.0,0.0264138858765
1989,#2156,S,aminomethylcyclohexane,AVKNGPAMCBSNSO-UHFFFAOYSA-N,NCC1CCCCC1,0.0,0.0263920240104
587,#635,S,prilocaine,MVFGUOIZUNYYSO-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1ccccc1C,0.0,0.0263776145875
6260,#6822,S,cyamemazine,SLFGIOIONGJGRT-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,0.0,0.0263544470072
4923,#5428,S,(2e)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one,ZUGCRBMNFSAUOC-UHFFFAOYSA-N,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C,0.0,0.026349760592
6487,#7119,S,hydroquinone,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,Oc1ccc(O)cc1,0.0,0.0263432189822
1483,#1596,S,desulfo-coenzyme a,ILWZMFJBPIYQKW-KOESHRMJSA-N,CCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O,0.0,0.0263420008123
244,#263,S,thiethylperazine,XCTYLCDETUVOIP-UHFFFAOYSA-N,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,0.0,0.0263101607561
1192,#1281,S,desmethylprodine,BCQMRZRAWHNSBF-UHFFFAOYSA-N,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,0.0,0.0263061895967
5865,#6399,S,1-[6-(2-chloro-4-methyxyphenoxy)-hexyl]-imidazole,UKVVEWLDHJDSNJ-UHFFFAOYSA-N,COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1,0.0,0.0263015311211
3331,#3676,S,heptane-1*2*3-triol,HXYCHJFUBNTKQR-BQBZGAKWSA-N,CCCC[C@H](O)[C@@H](O)CO,0.0,0.026286508888
5290,#5813,S,tert-butyl {2-[(1*3-thiazol-2-ylamino)carbonyl]pyridin-3-yl}carbamate,QBMYJIFXSXKPFS-UHFFFAOYSA-N,CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1,0.0,0.0262680612504
2651,#2909,S,2-(beta-d-glucopyranosyl)-5-methyl-1*3*4-benzothiazole,WGJFWQVWYRZPEP-KABOQKQYSA-N,Cc1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1,0.0,0.0262479875237
1957,#2123,S,4-hydroxy-1*2*5-oxadiazole-3-carboxylic acid,IBRWUZLLHSXPKL-UHFFFAOYSA-N,O=C(O)c1nonc1O,0.0,0.0262404624373
3528,#3896,S,1-methylcytosine,HWPZZUQOWRWFDB-UHFFFAOYSA-N,Cn1ccc(N)nc1=O,0.0,0.0262326430529
1211,#1302,S,diampromide,RXTHKWVSXOIHJS-UHFFFAOYSA-N,CCC(=O)N(CC(C)N(C)CCc1ccccc1)c1ccccc1,0.0,0.0262103118002
1633,#1762,S,staurosporine,HKSZLNNOFSGOKW-UCBFMKAXSA-N,CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0,0.0261439792812
3852,#4259,S,s-methyl-4*5*6*7-tetrabromo-benzimidazole,ZIGJZZDDPXRGTL-UHFFFAOYSA-N,CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,0.0,0.0261204242706
6452,#7056,S,rolapitant,FIVSJYGQAIEMOC-ZGNKEGEESA-N,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.0260987877846
3163,#3480,S,(4e*8e*12z*16z)-n*n*4*8*13*17*21-heptamethyldocosa-4*8*12*16*20-pentaen-1-amine,OBYAAZRQFIVRJS-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCN(C)C,0.0,0.0260974913836
4435,#4929,S,(3*3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone,SIDDLTBLAQYZIZ-UHFFFAOYSA-N,Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F,0.0,0.0260919108987
4701,#5200,S,3-(9-hydroxy-1*3-dioxo-4-phenyl-2*3-dihydropyrrolo[3*4-c]carbazol-6(1h)-yl)propanoic acid,JDARUOOLJCFUOY-UHFFFAOYSA-N,O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O,0.0,0.0260903220624
6211,#6772,S,isoconazole,MPIPASJGOJYODL-UHFFFAOYSA-N,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,0.0,0.0260094292462
922,#986,S,miconazole,BYBLEWFAAKGYCD-UHFFFAOYSA-N,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,0.0260094292462
4812,#5312,S,4-amino-2-octyloxy-6-hydroxymethyl-tetrahydro-pyran-3*5-diol,HABUHWBZDNZBSI-MBJXGIAVSA-N,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O,0.0,0.0259959772229
2448,#2679,S,peridinin,UYRDHEJRPVSJFM-XBQOTJLBSA-N,CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@]34O[C@@]3(C)C[C@H](O)CC4(C)C)C(=O)O2)[C@@](C)(O)C1,0.0,0.0259852334857
4855,#5356,S,{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3*5-dimethylphenoxy}acetic acid,QNAZTOHXCZPOSA-UHFFFAOYSA-N,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,0.0,0.0259732697159
3656,#4047,S,l-phenylalaninol,STVVMTBJNDTZBF-VIFPVBQESA-N,N[C@H](CO)Cc1ccccc1,0.0,0.0259620230645
4211,#4677,S,betahistine,UUQMNUMQCIQDMZ-UHFFFAOYSA-N,CNCCc1ccccn1,0.0,0.0259620230645
615,#665,S,phenelzine,RMUCZJUITONUFY-UHFFFAOYSA-N,NNCCc1ccccc1,0.0,0.0259620230645
6424,#7022,S,mebanazine,HHRZAEJMHSGZNP-UHFFFAOYSA-N,CC(NN)c1ccccc1,0.0,0.0259620230645
1584,#1707,S,1*4-butanediol,WERYXYBDKMZEQL-UHFFFAOYSA-N,OCCCCO,0.0,0.0259620230645
2077,#2254,S,4-hydroxybutan-1-aminium,BLFRQYKZFKYQLO-UHFFFAOYSA-N,NCCCCO,0.0,0.0259620230645
2265,#2468,S,1*3-propandiol,YPFDHNVEDLHUCE-UHFFFAOYSA-N,OCCCO,0.0,0.0259620230645
3798,#4201,S,4-piperidin-4-ylbutanal,HADYAKDSDIXWOF-UHFFFAOYSA-N,O=CCCCC1CCNCC1,0.0,0.0259567126632
3934,#4352,S,methapyrilene,HNJJXZKZRAWDPF-UHFFFAOYSA-N,CN(C)CCN(Cc1cccs1)c1ccccn1,0.0,0.0259515959769
2876,#3168,S,3-[(acetyl-methyl-amino)-methyl]-4-amino-n-methyl-n-(1-methyl-1h-indol-2-ylmethyl)-benzamide,AWTBJNJPBKTHEV-UHFFFAOYSA-N,CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N,0.0,0.0259157828987
5737,#6268,S,s-(4-bromobenzyl)cysteine,QZGWXEMBSFZEBK-VIFPVBQESA-N,N[C@@H](CSCc1ccc(Br)cc1)C(=O)O,0.0,0.0259155146778
6157,#6708,S,spaglumic acid,GUCKKCMJTSNWCU-BQBZGAKWSA-N,CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,0.0,0.0259025096893
3024,#3329,S,ru85053,CEKLBQMULVLLTD-WDYNHAJCSA-N,CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.0258937161416
5353,#5877,S,n-(2-chloro-4-fluorobenzoyl)-n'-(5-hydroxy-2-methoxyphenyl)urea,RFOBTYLRURSVJE-UHFFFAOYSA-N,COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl,0.0,0.0258886124939
4201,#4664,S,dalfampridine,NUKYPUAOHBNCPY-UHFFFAOYSA-N,Nc1ccncc1,0.0,0.0258809570223
5022,#5533,S,naphthalene-1*2-diol,NXPPAOGUKPJVDI-UHFFFAOYSA-N,Oc1ccc2ccccc2c1O,0.0,0.0258722677827
3456,#3817,S,nitromethyldethia coenzyme a,PUGKTLRHGHIDCJ-MHLKFSCXSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCC[N+](=O)[O-],0.0,0.0258651487529
1986,#2153,S,ru90395,RLLAUERCSKPFGD-FQLXRVMXSA-N,COC(=O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O,0.0,0.0258471630514
2286,#2492,S,5-aminocarbonyl-3-nitrophenyl-alpha-d-galactopyranose,BYSXBFJVGIOFBO-BZNQNGANSA-N,NC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1,0.0,0.0258294790983
1270,#1361,S,3-methylfentanyl,MLQRZXNZHAOCHQ-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C,0.0,0.0258130338043
644,#697,S,fentanyl,PJMPHNIQZUBGLI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0.0,0.0258130338043
2313,#2523,S,alpha-d-glucose 1*6-bisphosphate,RWHOZGRAXYWRNX-MDMQIMBFSA-N,O=P(O)(O)OC[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0258052926511
3710,#4108,S,beta-d-fructofuranose 1*6-bisphosphate,RNBGYGVWRKECFJ-JGWLITMVSA-N,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0258052926511
4334,#4827,S,(13r*15s)-13-methyl-16-oxa-8*9*12*22*24-pentaazahexacyclo[15.6.2.16*9.1*12*15.0*2*7.0*21*25]heptacosa-1(24)*2*4*6*17(25)*18*20-heptaene-23*26-dione,KBLPHMRCKHFBJB-OLZOCXBDSA-N,C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2,0.0,0.0258050840348
3683,#4078,S,dipyrromethane cofactor,PIVMSLFNTMAVDI-MRXNPFEDSA-N,CC1=N[C@H](CC2=NCC(CCC(=O)O)=C2CC(=O)O)C(CCC(=O)O)=C1CC(=O)O,0.0,0.0258029811084
2658,#2916,S,2'-deoxycytidine-5'-triphosphate,RGWHQCVHVJXOKC-GKROBHDKSA-N,Nc1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,0.0,0.0257559698075
1985,#2152,S,cytidine-5'-triphosphate,PCDQPRRSZKQHHS-ZAKLUEHWSA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0257559698075
1525,#1640,S,benzophenone,RWCCWEUUXYIKHB-UHFFFAOYSA-N,O=C(c1ccccc1)c1ccccc1,0.0,0.0257385000587
1954,#2120,S,6-[n-(4-(aminomethyl)phenyl)carbamyl]-2-naphthalenecarboxamidine,NLBDETRVUYOIHQ-UHFFFAOYSA-N,N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1,0.0,0.0257361456752
5543,#6069,S,5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine,XUKYGMIDWKBMIW-IWCJZZDYSA-N,C=Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O,0.0,0.0257319137454
3465,#3828,S,n-pyridoxyl-2-methylalanine-5-phosphate,NHGDGJKONAZETF-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CNC(C)(C)C(=O)O)c1O,0.0,0.0257277246565
1592,#1716,S,al5424,ZWTSOJQGEWPWGO-NSHDSACASA-N,COc1ccc(N2C[C@H](O)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1,0.0,0.0257244072855
6314,#6879,S,vilanterol,DAFYYTQWSAWIGS-DEOSSOPVSA-N,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,0.0,0.025721963495
2631,#2889,S,adenosine-5'-propylphosphate,XAMXMSZRQHPMRX-UFAOYGAJSA-N,CCCO[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0257217604667
5317,#5841,S,hexestrol,PBBGSZCBWVPOOL-HDICACEKSA-N,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,0.0,0.0257176123559
5131,#5647,S,5-(3-hydroxyphenyl)isothiazol-3(2h)-one 1*1-dioxide,FJABEDRGNJSWCC-UHFFFAOYSA-N,O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,0.0,0.0257094427943
1728,#1864,S,6-amino-4-hydroxymethyl-cyclohex-4-ene-1*2*3-triol,XPHOBMULWMGEBA-WNJXEPBRSA-N,N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0256878454238
1077,#1153,S,glucosamine,MSWZFWKMSRAUBD-IVMDWMLBSA-N,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0256878454238
2782,#3056,S,5-thio-a/b-d-mannopyranosylamine,FGVRMLQUWLZGLJ-VFUOTHLCSA-N,N[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0256878454238
2189,#2383,S,2-deoxy-2-aminogalactose,MSWZFWKMSRAUBD-VFUOTHLCSA-N,N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,0.0256878454238
2319,#2530,S,9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide,VNWAULKXOPRJEL-UHFFFAOYSA-N,CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12,0.0,0.02567640692
1593,#1717,S,2'-deoxyuridine 5'-alpha*beta-imido-triphosphate,XZLLMTSKYYYJLH-GKROBHDKSA-N,O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0256741847843
6275,#6838,S,brotizolam,UMSGKTJDUHERQW-UHFFFAOYSA-N,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,0.0,0.0256610736251
4477,#4972,S,(2e)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1*2-dihydropyridin-4-yl)oxy]phenyl}acrylonitrile,XMFUXIRAVPMVRS-UHFFFAOYSA-N,CCc1c(C)[nH]c(=O)c(I)c1Oc1cccc(/C=C/C#N)c1,0.0,0.0256563033909
362,#385,S,darifenacin,HXGBXQDTNZMWGS-RUZDIDTESA-N,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,0.0,0.0256526377052
4232,#4704,S,sulfaphenazole,QWCJHSGMANYXCW-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.0,0.0256504863501
4373,#4866,S,(2s)-2-{[hydroxy(4-iodobenzyl)phosphoryl]methyl}pentanedioic acid,PPTCQJLGUKWAEP-SNVBAGLBSA-N,O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccc(I)cc1)C(=O)O,0.0,0.0256433989853
5110,#5625,S,1-[(2s)-2-[(4-chlorobenzyl)oxy]-2-(2*4-dichlorophenyl)ethyl]-1h-imidazole,LEZWWPYKPKIXLL-GOSISDBHSA-N,Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0,0.0256211142987
938,#1003,S,econazole,LEZWWPYKPKIXLL-UHFFFAOYSA-N,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0,0.0256211142987
711,#765,S,clomifene,GKIRPKYJQBWNGO-UHFFFAOYSA-N,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,0.0,0.0256136823446
6420,#7018,S,pirlindole,IWVRVEIKCBFZNF-UHFFFAOYSA-N,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,0.0,0.0256074722856
3315,#3658,S,(5-methyl-6-oxo-1*6-dihydro-pyridin-3-yl)-1*2-dideoxy-ribofuranose-5-monophosphate,MUWYCJQCZPFLFI-BBBLOLIVSA-N,Cc1cc([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c[nH]c1=O,0.0,0.0255661346018
2454,#2686,S,5-fluoro-beta-l-gulosyl fluoride,MGHYRMVVRYCAON-MDMQIMBFSA-N,OC[C@@]1(F)O[C@H](F)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0255548041314
2896,#3189,S,cyclohexylformamide,SWGXDLRCJNEEGZ-UHFFFAOYSA-N,O=CNC1CCCCC1,0.0,0.0255187619478
386,#414,S,cinchocaine,PUFQVTATUTYEAL-UHFFFAOYSA-N,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0.0,0.0254843588918
3091,#3398,S,2*3-dimethylimidazolium ion,GIWQSPITLQVMSG-UHFFFAOYSA-N,Cc1nccn1C,0.0,0.0254762396216
646,#699,S,sodium lauryl sulfate,MOTZDAYCYVMXPC-UHFFFAOYSA-N,CCCCCCCCCCCCOS(=O)(=O)O,0.0,0.0254717636853
3364,#3713,S,n-coeleneterazine,OMOBIXPIGAIKCC-FREGXXQWSA-N,O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@]1(Cc1ccc2ccccc2c1)OO,0.0,0.025462616235
6416,#7013,S,niguldipine,SVJMLYUFVDMUHP-XIFFEERXSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1,0.0,0.0254413448274
5129,#5645,S,2-[2-(2-fluorophenyl)pyridin-4-yl]-1*5*6*7-tetrahydro-4h-pyrrolo[3*2-c]pyridin-4-one,XJJYJNMNYDNXNO-UHFFFAOYSA-N,O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21,0.0,0.0254358295351
6426,#7024,S,pheniprazine,VXTWEDPZMSVFEF-UHFFFAOYSA-N,CC(Cc1ccccc1)NN,0.0,0.025421526283
369,#392,S,ritonavir,NCDNCNXCDXHOMX-XGKFQTDJSA-N,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,0.0,0.025416681543
5565,#6091,S,2-methylthio-n6-isopentenyl-adenosine-5'-monophosphate,LCHGAOHLDYRACA-SDBHATRESA-N,CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,0.0,0.0253843832761
512,#556,S,sumatriptan,KQKPFRSPSRPDEB-UHFFFAOYSA-N,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.0,0.0253832116723
6379,#6975,S,lubazodone,HTODIQZHVCHVGM-JTQLQIEISA-N,Fc1ccc(OC[C@@H]2CNCCO2)c2c1CCC2,0.0,0.0253816824406
6406,#7003,S,barnidipine,VXMOONUMYLCFJD-DHLKQENFSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,0.0,0.0253598168492
1734,#1871,S,methylphosphonic acid diisopropyl ester,WOAFDHWYKSOANX-UHFFFAOYSA-N,CC(C)OP(C)(=O)OC(C)C,0.0,0.0253412332386
5392,#5917,S,(3z)-1-[(6-fluoro-4h-1*3-benzodioxin-8-yl)methyl]-4-[(e)-2-phenylethenyl]-1h-indole-2*3-dione 3-oxime,DDHASJXGNUWZTM-UHFFFAOYSA-N,O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,0.0,0.0253355372697
3351,#3697,S,2-amino-adenosine,CQKMBZHLOYVGHW-CBPNBUAGSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1N,0.0,0.0253313425928
3193,#3515,S,adenosine-5'-[beta* gamma-methylene]triphosphate,UFZTZBNSLXELAL-WOIOKPISSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0253243558109
2121,#2306,S,alpha*beta-methyleneadenosine-5'-triphosphate,CAWZRIXWFRFUQB-WOIOKPISSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0253243558109
5308,#5832,S,n-oxo-2-(phenylsulfonylamino)ethanamide,LBEMJFIVKDOIBO-UHFFFAOYSA-N,O=NC(=O)CNS(=O)(=O)c1ccccc1,0.0,0.0253181699663
5689,#6219,S,diethyl (1r*2s*3r*4s)-5*6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2*3-dicarboxylate,NHKDFDHHMHBFLG-COPRSSIGSA-N,CCOC(=O)[C@@H]1[C@H]2O[C@H](C(c3ccc(O)cc3)=C2c2ccc(O)cc2)[C@@H]1C(=O)OCC,0.0,0.0253045130521
4564,#5061,S,(2s)-1-(6h-indol-3-yl)-3-{[5-(7h-pyrazolo[3*4-c]pyridin-5-yl)pyridin-3-yl]oxy}propan-2-amine,CCIACUJJBPSOHE-KRWDZBQOSA-N,N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1,0.0,0.0252924598753
879,#942,S,melatonin,DRLFMBDRBRZALE-UHFFFAOYSA-N,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.0,0.025281406939
1176,#1265,S,dimenoxadol,RHUWRJWFHUKVED-UHFFFAOYSA-N,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0.0,0.0252573247999
440,#474,S,cinalukast,BZMKNPGKXJAIDV-UHFFFAOYSA-N,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,0.0,0.0252452120185
5071,#5585,S,n-[4-(3-bromo-phenylamino)-quinazolin-6-yl]-acrylamide,HTUBKQUPEREOGA-UHFFFAOYSA-N,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0,0.0252428352833
2660,#2918,S,1*6-diaminohexane,NAQMVNRVTILPCV-UHFFFAOYSA-N,NCCCCCCN,0.0,0.0252233613282
5726,#6257,S,2-phenylamino-4-methyl-5-acetyl thiazole,UIIUOFPGDKBCEZ-UHFFFAOYSA-N,CC(=O)c1sc(Nc2ccccc2)nc1C,0.0,0.0252168662846
6151,#6702,S,deferiprone,TZXKOCQBRNJULO-UHFFFAOYSA-N,Cc1c(O)c(=O)ccn1C,0.0,0.0252096354961
6119,#6670,S,3*6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2*3-b]pyridine-2-carboxamide,UOPQHPBCVYHSFF-UHFFFAOYSA-N,CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1,0.0,0.0251947008073
1934,#2099,S,myricetin,IKMDFBPHZNJCSN-UHFFFAOYSA-N,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.0,0.025193862617
4132,#4588,S,rivanicline,JUOSGGQXEBBCJB-UHFFFAOYSA-N,CNCC/C=C/c1cccnc1,0.0,0.0251842271537
5206,#5725,S,n-[(1s)-2-amino-1-phenylethyl]-5-(1h-pyrrolo[2*3-b]pyridin-4-yl)thiophene-2-carboxamide,TWYNGDRSMHRPSY-MRXNPFEDSA-N,NC[C@@H](NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,0.0,0.0251840036362
6409,#7006,S,benidipine,QZVNQOLPLYWLHQ-ZEQKJWHPSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,0.0,0.0251781381667
6301,#6865,S,cobicistat,ZCIGNRJZKPOIKD-CQXVEOKZSA-N,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,0.0,0.0251762662083
287,#308,S,miglustat,UQRORFVVSGFNRO-UTINFBMNSA-N,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.0251416843385
5130,#5646,S,3-fluoro-n-[3-(1h-tetrazol-5-yl)phenyl]benzamide,GAKOBKPDJJGRIL-UHFFFAOYSA-N,O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1,0.0,0.0251097641885
5448,#5973,S,n-[3-(1h-benzimidazol-2-yl)-1h-pyrazol-4-yl]benzamide,FPKSFXFWECAIBR-UHFFFAOYSA-N,O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1,0.0,0.0250972192734
4065,#4497,S,lgd2941,HWLLYFXDDGGHOE-BCSUUIJWSA-N,C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,0.0,0.0250852052122
1678,#1809,S,cyclohexanone,JHIVVAPYMSGYDF-UHFFFAOYSA-N,O=C1CCCCC1,0.0,0.025038221851
5347,#5871,S,methyl n-[(2'*4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate,ZMRRBWRMQPQQAN-UHFFFAOYSA-N,COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O,0.0,0.0250369422138
2014,#2184,S,l-methionine (s)-s-oxide,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,C[S@](=O)CC[C@H](N)C(=O)O,0.0,0.0250343699008
1815,#1968,S,l-methionine (r)-s-oxide,QEFRNWWLZKMPFJ-ZXPFJRLXSA-N,C[S@@](=O)CC[C@H](N)C(=O)O,0.0,0.0250343699008
6085,#6634,S,n*n'-dimethyl-n-(acetyl)-n'-(7-nitrobenz-2-oxa-1*3-diazol-4-yl)ethylenediamine,YSVJZZZGPPWEIC-UHFFFAOYSA-N,CC(=O)N(C)CCN(C)c1ccc([N+](=O)[O-])c2nonc12,0.0,0.0249821674079
4643,#5141,S,n6-isopentenyl-adenosine-5'-monophosphate,GZJXCRHEMLAMRA-SDBHATRESA-N,CC(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0249720811844
4118,#4573,S,vapitadine dihydrochloride,VQWGYPVNVICKFC-UHFFFAOYSA-N,NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1,0.0,0.0249624215066
4999,#5509,S,5-(5-chloro-7h-pyrrolo[2*3-d]pyrimidin-4-yl)-4*5*6*7-tetrahydro-1h-imidazo[4*5-c]pyridine,YFFJXGRXFASBDL-UHFFFAOYSA-N,Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12,0.0,0.0249473918229
5704,#6234,S,4-hydroxybenzaldehyde o-(3*3-dimethylbutanoyl)oxime,IRHAIEVALGHVLW-UHFFFAOYSA-N,CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1,0.0,0.0249444618821
6515,#7153,S,lifitegrast,JFOZKMSJYSPYLN-QHCPKHFHSA-N,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,0.0,0.0249405968934
3476,#3840,S,inhibitor bea388,VZNNJZGVQVNHCM-QRAMLNDPSA-N,CNC(=O)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)C(C)C,0.0,0.0249351467937
6358,#6954,S,lofentanil,IMYHGORQCPYVBZ-NLFFAJNJSA-N,CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C,0.0,0.0249324701726
5923,#6464,S,1-(5-tert-butyl-1*3*4-oxadiazol-2-yl)-2-(methylamino)ethanone,CLBJJWUUSJAAPJ-UHFFFAOYSA-N,CNCC(=O)c1nnc(C(C)(C)C)o1,0.0,0.0249191690236
3271,#3607,S,[2-amino-6-(2*6-difluoro-benzoyl)-imidazo[1*2-a]pyridin-3-yl]-phenyl-methanone,WUGJIPFLBOATGL-UHFFFAOYSA-N,Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1,0.0,0.0248529929668
4770,#5270,S,3-[4-amino-1-(1-methylethyl)-1h-pyrazolo[3*4-d]pyrimidin-3-yl]phenol,MWYBBCLGEHZSCP-UHFFFAOYSA-N,CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21,0.0,0.02484636195
5090,#5605,S,n-(dibenzo[b*d]thiophen-3-ylsulfonyl)-l-valine,RZWYSEXQXOXWKA-INIZCTEOSA-N,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)O,0.0,0.0248328074813
3965,#4384,S,binodenoson,XJFMHMFFBSOEPR-XNIJJKJLSA-N,Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.02477757819
5622,#6149,S,(2s)-4-(2*5-difluorophenyl)-n*n-dimethyl-2-phenyl-2*5-dihydro-1h-pyrrole-1-carboxamide,WFFMEXQHWXEKBV-SFHVURJKSA-N,CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1,0.0,0.0247599277645
3628,#4016,S,4-methylpiperazin-1-yl carbonyl group,JQTMGOLZSBTZMS-UHFFFAOYSA-N,CN1CCN(C=O)CC1,0.0,0.0247432831675
877,#940,S,acetophenazine,WNTYBHLDCKXEOT-UHFFFAOYSA-N,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,0.0,0.0247209649533
6385,#6981,S,cirazoline,YAORIDZYZDUZCM-UHFFFAOYSA-N,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0.0,0.0247098729014
2522,#2762,S,8-(2*5-dimethoxy-benzyl)-2-fluoro-9h-purin-6-ylamine,MWHAHELTVGJGFJ-UHFFFAOYSA-N,COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1,0.0,0.0246999356896
27,#36,S,glutathione,RWSXRVCMGQZWBV-WDSKDSINSA-N,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0.0,0.0246968064457
1331,#1428,S,3*6-dihydroxy-xanthene-9-propionic acid,PFQGLFBMMPZYEU-UHFFFAOYSA-N,O=C(O)CCC1c2ccc(O)cc2Oc2cc(O)ccc21,0.0,0.024666890502
6019,#6564,S,n-[4-cloro-3-(t-butyloxome)phenyl-2-methyl-3-furan-carbothiamide,PLGIIOKXCKDKEU-UHFFFAOYSA-N,Cc1occc1C(=S)Nc1ccc(Cl)c(/C=N/OC(C)(C)C)c1,0.0,0.0246641226113
6388,#6984,S,moxisylyte,VRYMTAVOXVTQEF-UHFFFAOYSA-N,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0.0,0.0246513709426
4319,#4812,S,1-((2-hydroxyethoxy)methyl)-5-(3-(benzyloxy)benzyl)pyrimidine-2*4(1h*3h)-dione,CSXNPJKDZKLDET-UHFFFAOYSA-N,O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1,0.0,0.0246049780399
916,#980,S,quinacrine,GPKJTRJOBQGKQK-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,0.0,0.0245626661927
5282,#5804,S,phenyl[1-(n-succinylamino)pentyl]phosphonate,FJQWWGCHPFSERW-CQSZACIVSA-N,CCCC[C@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1,0.0,0.0245437882841
4784,#5284,S,(1s)-2-{[{[(2s)-2*3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(pentanoyloxy)methyl]ethyl octanoate,UQSXQYRZHMGKIE-DLBZAZTESA-N,CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@@](=O)(O)OC[C@@H](O)CO,0.0,0.0245406776667
729,#783,S,methdilazine,HTMIBDQKFHUPSX-UHFFFAOYSA-N,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,0.0,0.0245325509459
2661,#2919,S,al-6619* [2h-thieno[3*2-e]-1*2-thiazine-6-sulfonamide*2-(3-hydroxyphenyl)-3-(4-morpholinyl)-* 1*1-dioxide],PZLYYZPXSSNGJS-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2,0.0,0.0244930479676
1480,#1592,S,2-amino-8-methylquinazolin-4(3h)-one,NLLZAHIPYDRNRQ-UHFFFAOYSA-N,Cc1cccc2c(=O)nc(N)[nH]c12,0.0,0.0244783051312
5842,#6376,S,(1s*4s*5s)-1*4*5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid,QMNMNSINKIFYBV-LMMKCTJWSA-N,O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1,0.0,0.0244562365115
2106,#2289,S,glycyl-l-alpha-amino-epsilon-pimelyl-d-alanyl-d-alanine,RALBRZJHHGWNNU-OPRDCNLKSA-N,C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,0.0,0.0244492180645
1029,#1100,S,quetiapine,URKOMYMAXPYINW-UHFFFAOYSA-N,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.0,0.0244128834456
6371,#6967,S,amedalin,HBGWAZBZXJBYQD-IBGZPJMESA-N,CNCCC[C@]1(C)C(=O)N(c2ccccc2)c2ccccc21,0.0,0.0244051516056
5457,#5982,S,4-(2-amino-1*3-thiazol-4-yl)pyrimidin-2-amine,FHERIFNAOMUFRM-UHFFFAOYSA-N,Nc1nccc(-c2csc(N)n2)n1,0.0,0.0243957526982
6309,#6874,S,umeclidinium,FVTWTVQXNAJTQP-UHFFFAOYSA-N,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,0.0,0.024386504665
5239,#5759,S,6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-(4-morpholinyl)-2-oxo ethyl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide,ICLOZQFWTRAYPX-LIRRHRJNSA-N,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,0.0,0.0243792682886
4350,#4843,S,(2s*3s*4e*6e*8s*9s)-3-amino-9-methoxy-2*6*8-trimethyl-10-phenyldeca-4*6-dienoic acid,HJVCHYDYCYBBQX-CAMMJAKZSA-N,CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](N)[C@H](C)C(=O)O,0.0,0.0243711769581
1502,#1616,S,(2s*3s*8s*9s)-3-amino-9-methoxy-2*6*8-trimethyl-10-phenyldeca-4*6-dienoic acid,HJVCHYDYCYBBQX-UKBAYJJMSA-N,CO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H](N)[C@H](C)C(=O)O,0.0,0.0243711769581
3565,#3942,S,3'-deoxy 3'-amino adenosine-5'-diphosphate,VKODIDNZKBYXJO-NVDYINRQSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](N)[C@H]1O,0.0,0.0243700202554
2843,#3129,S,2'-deoxyguanosine-5'-diphosphate,CIKGWCTVFSRMJU-NGJCXOISSA-N,Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0243700202554
5822,#6355,S,n-(4-phenylamino-quinazolin-6-yl)-acrylamide,JGWHILNNHLDARR-UHFFFAOYSA-N,C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1,0.0,0.0243658944964
651,#704,S,tadalafil,WOXKDUGGOYFFRN-IIBYNOLFSA-N,CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,0.0,0.0243527535349
4420,#4914,S,(2s)-1-{[5-(1h-indazol-5-yl)pyridin-3-yl]oxy}-3-[(7as)-7ah-indol-3-yl]propan-2-amine,CAASENZOSQYNPX-WMZHIEFXSA-N,N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)CC1=C2C=CC=C[C@H]2N=C1,0.0,0.0243413019925
4195,#4658,S,panobinostat,FPOHNWQLNRZRFC-UHFFFAOYSA-N,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,0.0,0.0243329741061
3612,#3997,S,4'-hydroxyflavanone,ZLHVIYHWWQYJID-HNNXBMFYSA-N,O=C1C[C@@H](c2ccc(O)cc2)Oc2ccccc21,0.0,0.0243274290115
2982,#3284,S,cysteinesulfonic acid,XVOYSCVBGLVSOL-REOHCLBHSA-N,N[C@@H](CS(=O)(=O)O)C(=O)O,0.0,0.024292960763
3918,#4333,S,thio-atpa,FHWOAQCPEFTDOQ-LURJTMIESA-N,CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O,0.0,0.0242465864867
174,#188,S,ropivacaine,ZKMNUMMKYBVTFN-HNNXBMFYSA-N,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0,0.0242442563176
3968,#4387,S,dexloxiglumide,QNQZBKQEIFTHFZ-GOSISDBHSA-N,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,0.0,0.0242120642215
5862,#6396,S,n-{(2s)-3-[(1r)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-l-phenylalanine,MMWNOZXGYRPSCJ-LZQZEXGQSA-N,C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0242109894753
2738,#3006,S,5'-o-(n-(l-threonyl)-sulfamoyl)adenosine,UPVAPSGKXAAHBG-UWYIUFELSA-N,C[C@@H](O)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0241891164333
2202,#2399,S,6-aminohexyl-uridine-c1*5'-diphosphate,MLWJBKPFDKRHBM-SCUASFONSA-N,NCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,0.0,0.0241815876216
6247,#6809,S,etidocaine,VTUSIVBDOCDNHS-UHFFFAOYSA-N,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,0.0,0.0241597872227
3205,#3529,S,5*8-di-amino-1*4-dihydroxy-anthraquinone,QVEMRPAUHFWHRV-UHFFFAOYSA-N,Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O,0.0,0.0241359435022
2045,#2218,S,[3-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-propyl-]-phosphonic acid,AQEYCNKFBRLUOT-UHFFFAOYSA-N,Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1,0.0,0.0241351444274
544,#589,S,methazolamide,FLOSMHQXBMRNHR-UHFFFAOYSA-N,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.0,0.0241230521351
2644,#2902,S,4-fluorobenzylamine,IIFVWLUQBAIPMJ-UHFFFAOYSA-N,NCc1ccc(F)cc1,0.0,0.0241016056389
4931,#5438,S,3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2*4-dienoic acid,CPZFGNOKCMJZFO-UHFFFAOYSA-N,O=C(O)/C(O)=C(F)\C=C\C(=O)c1ccc(F)cc1,0.0,0.0240876767784
3509,#3875,S,[2-cytidylate-o'-phosphonyloxyl]-ethyl-trimethyl-ammonium,RZZPDXZPRHQOCG-FTYKPCCVSA-O,C[N+](C)(C)CCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O,0.0,0.0240504797548
5779,#6311,S,(9beta*13alpha*14beta*17alpha)-2-methoxyestra-1*3*5(10)-triene-3*17-diyl disulfamate,AQSNIXKAKUZPSI-SSTWWWIQSA-N,COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12,0.0,0.0240488741547
3145,#3460,S,pentane-1*5-diamine,VHRGRCVQAFMJIZ-UHFFFAOYSA-N,NCCCCCN,0.0,0.0240115523338
3737,#4136,S,imazaquin,CABMTIJINOIHOD-QGZVFWFLSA-N,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,0.0,0.0239969324321
5453,#5978,S,(2s)-1-methyl-2-[(2s*4r)-2-methyl-4-phenylpentyl]piperidine,UEEAJOUBQAEABH-JZXOWHBKSA-N,C[C@H](C[C@@H]1CCCCN1C)C[C@@H](C)c1ccccc1,0.0,0.023994712159
1073,#1148,S,fenoterol,LSLYOANBFKQKPT-UHFFFAOYSA-N,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,0.0,0.0239782221615
1997,#2165,S,3*8*9*10-tetrahydroxy-7-hydroxymethyl-6-oxa-1*3-diaza-spiro[4.5]decane-2*4-dione,IHDZZZHACPJCFJ-UXDJRKLDSA-N,O=C1N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1O,0.0,0.0239433180541
2128,#2313,S,1-amino-6-cyclohex-3-enylmethyloxypurine,VPUIDVRYMVIXGO-UHFFFAOYSA-N,Nc1cc2[nH]cnc2c(OCC2CCCCC2)n1,0.0,0.0239387992769
6072,#6621,S,1-{3-oxo-3-[(2s)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1h)-one,KWCKZIJGKMCYCI-QFIPXVFZSA-N,O=C([C@@H]1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1,0.0,0.0239118579775
4026,#4452,S,ezogabine,PCOBBVZJEWWZFR-UHFFFAOYSA-N,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,0.0,0.0238785799593
1514,#1629,S,inositol 1*3*4*5-tetrakisphosphate,CIPFCGZLFXVXBG-ZIQZFLOESA-N,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O,0.0,0.0238546673208
3518,#3885,S,(1s*3r*4r*6s)-1*3*4*6-tetrapkisphosphate,ZAWIXNGTTZTBKV-NIPYSYMMSA-N,O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,0.0,0.0238546673208
3807,#4211,S,cyclohexyl-pentyl-maltoside,RVTGFZGNOSKUDA-ZNGNCRBCSA-N,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCCCCCC3CCCCC3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.023854078725
2825,#3110,S,cyclohexyl-hexyl-beta-d-maltoside,WUCWJXGMSXTDAV-CLCPMULISA-N,OC[C@@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.023854078725
851,#913,S,procainamide,REQCZEXYDRLIBE-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1ccc(N)cc1,0.0,0.0238511990756
4882,#5383,S,(r)-3-bromo-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,QDSWNDMHSBZXKX-JTQLQIEISA-N,C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0,0.0238452833146
2458,#2690,S,phenylalanine-n-sulfonamide,PHGMHLLGXKQIDY-QMMMGPOBSA-N,NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0238224733621
1167,#1256,S,alpha-methyltryptamine,QSQQQURBVYWZKJ-UHFFFAOYSA-N,CC(N)Cc1c[nH]c2ccccc12,0.0,0.0237848553807
1246,#1337,S,alpha-ethyltryptamine,ZXUMUPVQYAFTLF-UHFFFAOYSA-N,CCC(N)Cc1c[nH]c2ccccc12,0.0,0.0237848553807
5993,#6537,S,2-(1h-indol-3-yl)ethanamine,APJYDQYYACXCRM-UHFFFAOYSA-N,NCCc1c[nH]c2ccccc12,0.0,0.0237848553807
1200,#1289,S,dimethyltryptamine,DMULVCHRPCFFGV-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccccc12,0.0,0.0237848553807
4908,#5413,S,4*4'-cyclohexane-1*1-diyldiphenol,SDDLEVPIDBLVHC-UHFFFAOYSA-N,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,0.0,0.0237778313458
4426,#4920,S,(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1*5-a]pyrimidin-3-yl)methanol,RBLKWWBHDUBPFN-UHFFFAOYSA-N,OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,0.0,0.0237755794078
5203,#5722,S,4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzenecarboximidamide,MBJYEMUMDMGQQC-UHFFFAOYSA-N,Cc1cccc(C(=O)c2ccnc(NCc3ccc(C(=N)N)cc3)c2)c1,0.0,0.0237710252404
5743,#6274,S,(2r)-3-(phosphonooxy)propane-1*2-diyl diheptanoate,JAXUAGQDLYDLQB-OAHLLOKOSA-N,CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC,0.0,0.0237609855831
6401,#6997,S,bisoxatin,BPKUDUSVDVLOPY-UHFFFAOYSA-N,O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0237558204681
1118,#1204,S,glycodiazine,QFWPJPIVLCBXFJ-UHFFFAOYSA-N,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,0.0,0.0236631650478
3582,#3962,S,1-hydroxy-2-amino-3-cyclohexylpropane,QWDRYURVUDZKSG-VIFPVBQESA-N,N[C@H](CO)CC1CCCCC1,0.0,0.0236593987793
791,#846,S,desloratadine,JAUOIFJMECXRGI-UHFFFAOYSA-N,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.0,0.023653389886
5467,#5992,S,1-(4-hexylphenyl)prop-2-en-1-one,IINHTEWASPUCMH-UHFFFAOYSA-N,C=CC(=O)c1ccc(CCCCCC)cc1,0.0,0.0236435811967
3277,#3614,S,alsterpaullone,OLUKILHGKRVDCT-UHFFFAOYSA-N,O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1,0.0,0.0236203763634
1352,#1450,S,8-azaguanine,LPXQRXLUHJKZIE-UHFFFAOYSA-N,Nc1nc(O)c2[nH]nnc2n1,0.0,0.0235934108496
1789,#1939,S,3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene,VXIINIMESJGNGI-SAIUNTKASA-N,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Cc1ccccc1)OCc1ccccc1,0.0,0.0235904455185
2905,#3198,S,tris-hydroxymethyl-methyl-ammonium,DRDCQJADRSJFFD-UHFFFAOYSA-N,C[N+](CO)(CO)CO,0.0,0.0235899277031
6450,#7054,S,tianeptine,JICJBGPOMZQUBB-UHFFFAOYSA-N,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,0.0,0.0235368460417
3627,#4015,S,heptyl 1-thiohexopyranoside,HPEGNLMTTNTJSP-LBELIVKGSA-N,CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0235284641385
5656,#6185,S,(2r*3r*4r*5s)-2-(hydroxymethyl)-1-nonylpiperidine-3*4*5-triol,FTSCEGKYKXESFF-LXTVHRRPSA-N,CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.0235284641385
5909,#6447,S,2-hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3*4*5-triol,CGVLVOOFCGWBCS-RGDJUOJXSA-N,CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0235284641385
3388,#3738,S,pyridin-3-ylmethanol,MVQVNTPHUGQQHK-UHFFFAOYSA-N,OCc1cccnc1,0.0,0.0235235448927
2112,#2295,S,4-(hydroxymethyl)benzamidine,WHMKAFNJMLEDSN-UHFFFAOYSA-N,N=C(N)c1ccc(CO)cc1,0.0,0.0235235448927
4725,#5224,S,5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid,XEQPGVUGYAUMSA-UHFFFAOYSA-N,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br,0.0,0.0235198922455
990,#1060,S,domperidone,FGXWKSZFVQUSTL-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0.0,0.023480379954
3143,#3457,S,carbazole butanoic acid,HQAKVYGASUTQHH-UHFFFAOYSA-N,O=C(O)CCCn1c2ccccc2c2ccccc21,0.0,0.0234263427556
431,#465,S,carbenicillin,FPPNZSSZRUTDAP-UWFZAAFLSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0234181173146
5318,#5842,S,dimethyl (1r*4s)-5*6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2*5-diene-2*3-dicarboxylate,CRLQCBACIMUGDZ-BGYRXZFFSA-N,COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1,0.0,0.023414272815
1682,#1814,S,triglu-5-formyl-tetrahydrofolate,ZLOMJLIQXBKNHU-FCGDIQPGSA-N,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)CN2,0.0,0.0233921017498
680,#733,S,perphenazine,RGCVKNLCSQQDEP-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0233850870281
4367,#4860,S,2-[(1r)-1-carboxy-2-naphthalen-1-ylethyl]-1*3-dioxo-2*3-dihydro-1h-isoindole-5-carboxylic acid,CZNPWASYMRBJCX-GOSISDBHSA-N,O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O,0.0,0.0233774147928
3190,#3511,S,succinamide-coa,WZEXTLJNSXEEHK-LJEXEIFSSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)O,0.0,0.0233769472688
356,#379,S,buspirone,QWCRAEMEVRGPNT-UHFFFAOYSA-N,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,0.0233756303787
555,#600,S,paroxetine,AHOUBRCZNHFOSL-YOEHRIQHSA-N,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,0.0,0.0233741346747
4224,#4693,S,propylhexedrine,JCRIVQIOJSSCQD-UHFFFAOYSA-N,CNC(C)CC1CCCCC1,0.0,0.0233552064747
3732,#4131,S,1-(1-phenylcyclopentyl)methylamine,SJWOFBVBNFLWLP-UHFFFAOYSA-N,NCC1(c2ccccc2)CCCC1,0.0,0.0233552064747
504,#546,S,acamprosate,AFCGFAGUEYAMAO-UHFFFAOYSA-N,CC(=O)NCCCS(=O)(=O)O,0.0,0.0233526453376
426,#460,S,fenoprofen,RDJGLLICXDHJDY-UHFFFAOYSA-N,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,0.0,0.0233290195465
3434,#3793,S,thymidine-3'*5'-diphosphate,CSNCBOPUCJOHLS-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.023328801617
2781,#3055,S,deoxyuridine-5'-diphosphate,QHWZTVCCBMIIKE-GKROBHDKSA-N,O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.023328801617
521,#565,S,losartan,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0,0.0233252812177
2200,#2397,S,pantoyl adenylate,GDPVENOGSVMRJL-NPPWWWSGSA-N,CC(C)(CO)[C@@H](O)C(=O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0233146324754
5035,#5546,S,4*4'-dipyridyl disulfide,UHBAPGWWRFVTFS-UHFFFAOYSA-N,c1cc(SSc2ccncc2)ccn1,0.0,0.0233030188829
6180,#6737,S,mirabegron,PBAPPPCECJKMCM-IBGZPJMESA-N,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,0.0,0.0233016088605
4844,#5345,S,5'-s-[2-(decylamino)ethyl]-5'-thioadenosine,CJIJFWHOTNCRDA-WGQQHEPDSA-N,CCCCCCCCCCNCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0232908334583
2000,#2169,S,thymidine-5'-triphosphate,NHVNXKFIZYSCEB-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0232832022011
5794,#6327,S,phenyl ethenesulfonate,CILDJVVXNMDAGY-UHFFFAOYSA-N,C=CS(=O)(=O)Oc1ccccc1,0.0,0.0232545342296
5350,#5874,S,6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9h-purine-2-carbonitrile,OGODDSLNRULSMM-UHFFFAOYSA-N,CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(C#N)nc32)CC1,0.0,0.0232399161905
1328,#1425,S,(5z)-2-[(1s*2r)-1-amino-2-hydroxypropyl]-5-[(4-amino-1h-indol-3-yl)methylene]-3-(2-hydroxyethyl)-3*5-dihydro-4h-imidazol-4-one,JUWJATLABHTRDF-GLEZIHRCSA-N,C[C@@H](O)[C@H](N)C1=N/C(=C\c2c[nH]c3cccc(N)c23)C(=O)N1CC(=O)O,0.0,0.0232227668166
3333,#3678,S,(4s-trans)-4-(methylamino)-5*6-dihydro-6-methyl-4h-thieno(2*3-b)thiopyran-2-sulfonamide-7*7-dioxide,PYXFWOIZPYXNRU-CAHLUQPWSA-N,CN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0232199877501
3194,#3516,S,s*s'-(1*3-phenylene-bis(1*2-ethanediyl))bis-isothiourea,YEUSLPIIQGZHQB-UHFFFAOYSA-N,N=C(N)SCCc1cccc(CCSC(=N)N)c1,0.0,0.0232168994844
1746,#1885,S,s*s'-(1*4-phenylene-bis(1*2-ethanediyl))bis-isothiourea,FZWGDUUJDZCYJR-UHFFFAOYSA-N,N=C(N)SCCc1ccc(CCSC(=N)N)cc1,0.0,0.0232168994844
2289,#2495,S,uracil arabinose-3'-phosphate,FOGRQMPFHUHIGU-PXBUCIJWSA-N,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O,0.0,0.0232150238007
2218,#2416,S,3'-uridinemonophosphate,FOGRQMPFHUHIGU-XVFCMESISA-N,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,0.0,0.0232150238007
1741,#1879,S,4-{2*6*8-trioxo-9-[(2r*3s*4r)-2*3*4*5-tetrahydroxypentyl]-1*2*3*6*8*9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate,VBXZSBKAJFXURR-QXFUBDJGSA-N,O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)n2CCCCOP(=O)(O)O,0.0,0.0231543555856
3112,#3419,S,3-{2*6*8-trioxo-9-[(2s*3r*4r)-2*3*4*5-tetrahydroxypentyl]-1*2*3*6*8*9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate,KPHFGOGGKPGLTM-LKEWCRSYSA-N,O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)n2CCCOP(=O)(O)O,0.0,0.0231543555856
1311,#1407,S,thiothixene,GFBKORZTTCHDGY-UHFFFAOYSA-N,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,0.0231316145509
1540,#1655,S,aspartyl-adenosine-5'-monophosphate,QPBSGQWTJLPZNF-OQIRQZMPSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)CC(=O)O)[C@H](O)[C@H]1O,0.0,0.0231306813657
2706,#2969,S,1*4-diethylene dioxide,RYHBNJHYFVUHQT-UHFFFAOYSA-N,C1COCCO1,0.0,0.0231267921627
2654,#2912,S,(2s)-pyrrolidin-2-ylmethylamine,AUKXFNABVHIUAC-YFKPBYRVSA-N,NC[C@@H]1CCCN1,0.0,0.0231267921627
445,#479,S,piperazine,GLUUGHFHXGJENI-UHFFFAOYSA-N,C1CNCCN1,0.0,0.0231267921627
5603,#6130,S,myxopyronin b,QBIHIGNYQFSBGW-UHFFFAOYSA-N,CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O,0.0,0.023112533614
5556,#6082,S,(1z)-4-(4-fluorophenyl)-2-methylidenebutan-1-imine,CFVUPEQWSFCCFT-UHFFFAOYSA-N,C=C(C=N)CCc1ccc(F)cc1,0.0,0.0231019258499
5139,#5655,S,n-[1-(5-bromo-2*3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide,HESMISSJMKCCAV-UHFFFAOYSA-N,COc1cc(Br)cc(CN2CCC(NC(=O)CCCS)CC2)c1OC,0.0,0.0230958256871
3092,#3399,S,s-dioxymethionine,UCUNFLYVYCGDHP-SCSAIBSYSA-N,CS(=O)(=O)CC[C@@H](N)C(=O)O,0.0,0.0230862945318
6355,#6951,S,β-methylfentanyl,UXIGUKSHASXDNI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CC(C)c2ccccc2)CC1,0.0,0.0230444297194
1256,#1347,S,α-methylfentanyl,NGTVDHYUFBKWID-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,0.0,0.0230444297194
3736,#4135,S,1-benzylimidazole,KKKDZZRICRFGSD-UHFFFAOYSA-N,c1ccc(Cn2ccnc2)cc1,0.0,0.0230416636914
397,#429,S,benazepril,XPCFTKFZXHTYIP-PMACEKPBSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,0.0,0.0230393260717
5677,#6207,S,2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylene}cyclohexane-1*3-dione,PMHVFNYNPNKNRO-UHFFFAOYSA-N,O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0230133421719
4739,#5239,S,5-[2-(trifluoromethoxy)phenyl]-2-furoic acid,PSLFQKRPFOCZHR-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)o1,0.0,0.0230067335069
1889,#2050,S,em-1745,CKSDYJASHNGOOS-YNUFDGECSA-N,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]1O)[C@H]2O,0.0,0.0229895710945
708,#762,S,emtricitabine,XQSPYNMVSIKCOC-NTSWFWBYSA-N,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,0.0,0.0229814648628
1617,#1743,S,tu-514,INAPDIIIYSWKOC-GPHNJDIKSA-N,CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](CC(=O)NO)CO[C@@H](CO)[C@@H]1O,0.0,0.022965490818
4723,#5222,S,2-(2*4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol,AOVDSWPGWPRTSR-UHFFFAOYSA-N,Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl,0.0,0.0229513384402
2455,#2687,S,2-[(2-oxo-2-piperidin-1-ylethyl)thio]-6-(trifluoromethyl)pyrimidin-4(1h)-one,UDBHGUOSOKOIAX-UHFFFAOYSA-N,O=C(CSc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1,0.0,0.0229007303715
2715,#2979,S,{1-[(3-hydroxy-methyl-5-phosphonooxy-methyl-pyridin-4-ylmethyl)-amino]-ethyl}-phosphonic acid,WHDCJKAOZPBUAY-ZETCQYMHSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)P(=O)(O)O)c1O,0.0,0.0228783041239
5495,#6021,S,5-benzyl-1*3-thiazol-2-amine,FJIMLXBJUVLMMN-UHFFFAOYSA-N,Nc1ncc(Cc2ccccc2)s1,0.0,0.0228739213198
4355,#4848,S,[4-r-(4-alpha*6-beta*7-beta]-hexahydro-5*6-di(hydroxy)-1*3-di(allyl)-4*7-bisphenylmethyl)-2h-1*3-diazepinone,IWJSQELMWLOYSO-LWSSLDFYSA-N,C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,0.0,0.0228445418179
2566,#2813,S,2'*3'-dideoxythymidine-5'-monophosphate,WVNRRNJFRREKAR-JGVFFNPUSA-N,Cc1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0228233952075
6152,#6703,S,lomitapide,MBBCVAKAJPKAKM-UHFFFAOYSA-N,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.0,0.0228005647659
629,#681,S,tolazoline,JIVZKJJQOZQXQB-UHFFFAOYSA-N,c1ccc(CC2=NCCN2)cc1,0.0,0.0227987039834
5530,#6056,S,4-(4-chlorobenzyl)-1-(7h-pyrrolo[2*3-d]pyrimidin-4-yl)piperidin-4-aminium,RZIDZIGAXXNODG-UHFFFAOYSA-N,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0,0.0227947104722
5528,#6054,S,1-[4-(4-chlorophenyl)-1-(7h-pyrrolo[2*3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine,QOZMRRGNAZNWDN-UHFFFAOYSA-N,NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0,0.0227947104722
4542,#5039,S,(2s)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid,BYSBXIPCDJNEBG-INIZCTEOSA-N,N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O,0.0,0.0227912478149
1862,#2021,S,(5r*6s*7s*8s)-5-hydroxymethyl-6*7*8-trihydroxy-tetrazolo[1*5-a]piperidine,UCJXQRFJERKPOZ-KLVWXMOXSA-N,OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)c2nnnn21,0.0,0.0227597504854
1963,#2129,S,6-o-cyclohexylmethyl guanine,MWGXGTJJAOZBNW-UHFFFAOYSA-N,Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1,0.0,0.0227557290345
4826,#5326,S,2-(2-phenyl-3-pyridin-2-yl-4*5*6*7-tetrahydro-2h-isophosphindol-1-yl)pyridine,GSKNNHAAFLPYHG-UHFFFAOYSA-N,c1ccc(-p2c(-c3ccccn3)c3c(c2-c2ccccn2)CCCC3)cc1,0.0,0.0227401517332
3756,#4156,S,5-aminoisoquinoline,DTVYNUOOZIKEEX-UHFFFAOYSA-N,Nc1cccc2cnccc12,0.0,0.0227301102132
3113,#3420,S,2-decenoyl n-acetyl cysteamine,HYDKTIAWESXLEF-UHFFFAOYSA-N,CCCCCCC/C=C\C(=O)SCCNC(C)=O,0.0,0.0227255225182
1371,#1470,S,inhibitor idd 384,CJKKMQCZOLCXAM-UHFFFAOYSA-N,Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1,0.0,0.0227215886116
4943,#5450,S,n-[(2r*3s)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide,QSSWSEQPKCCATQ-VQTJNVASSA-N,N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1,0.0,0.0227003227919
6337,#6912,S,brexpiprazole,ZKIAIYBUSXZPLP-UHFFFAOYSA-N,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,0.0,0.0226994026452
1511,#1626,S,cordycepin triphosphate,NLIHPCYXRYQPSD-VGIXGZPDSA-N,Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@@H]1O,0.0,0.0226734317839
1496,#1609,S,3'-phosphate-adenosine-5'-diphosphate,GBBWIZKLHXYJOA-PERBPWGJSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,0.0,0.0226734317839
1550,#1668,S,sinefungin,LMXOHSDXUQEUSF-YECHIGJVSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,0.0,0.0226650740951
6383,#6979,S,rivoglitazone,XMSXOLDPMGMWTH-UHFFFAOYSA-N,COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1,0.0,0.0226640086621
1288,#1384,S,probucol,FYPMFJGVHOHGLL-UHFFFAOYSA-N,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0226588640362
6088,#6637,S,(2e)-3-(3*4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide,VSHUQLRHTJOKTA-UHFFFAOYSA-N,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,0.0,0.0226534903049
661,#714,S,phenmetrazine,OOBHFESNSZDWIU-UHFFFAOYSA-N,CC1NCCOC1c1ccccc1,0.0,0.0226439479738
67,#76,S,nicotine,SNICXCGAKADSCV-JTQLQIEISA-N,CN1CCC[C@H]1c1cccnc1,0.0,0.0226439479738
1275,#1367,S,phendimetrazine,MFOCDFTXLCYLKU-CMPLNLGQSA-N,C[C@H]1[C@H](c2ccccc2)OCCN1C,0.0,0.0226439479738
1283,#1377,S,solifenacin,FBOUYBDGKBSUES-VXKWHMMOSA-N,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.0,0.0226349011064
2234,#2435,S,2-amino-3-oxo-4-sulfo-butyric acid,RZIKAUMRZOEFET-SFOWXEAESA-N,N[C@@H](C(=O)O)C(=O)OS(=O)(=O)O,0.0,0.0226302761585
3500,#3865,S,((2r*3s*5r)-3-hydroxy-5-(4-hydroxy-2-oxo-3*4-dihydropyrimidin-1(2h)-yl)-tetrahydrofuran-2-yl)methyldihydrogen phosphate,ILSIYJVILUIVPM-VGRMVHKJSA-N,O=C1N[C@@H](O)C=CN1[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1,0.0,0.0226293206215
178,#192,S,tenofovir,SGOIRFVFHAKUTI-ZCFIWIBFSA-N,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0.0,0.0226291064173
5084,#5599,S,3-({[(3s)-3*4-dihydroxybutyl]oxy}amino)-1h*2'h-2*3'-biindol-2'-one,CKLAPOFDFZKCPB-LBPRGKRZSA-N,O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1NOCC[C@H](O)CO,0.0,0.0226181764156
2029,#2201,S,2-hydroxyethyl disulfide,KYNFOMQIXZUKRK-UHFFFAOYSA-N,OCCSSCCO,0.0,0.0226166471839
4871,#5372,S,(2z)-n-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide,MUVPBAIVOHJDOC-UHFFFAOYSA-N,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1,0.0,0.0225962400436
2379,#2598,S,(6e)-6-[(2e*4e*6e)-3*7-dimethylnona-2*4*6*8-tetraenylidene]-1*5*5-trimethylcyclohexene,FWNRILWHNGFAIN-UHFFFAOYSA-N,C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=CCCC1(C)C,0.0,0.0225338116288
4902,#5406,S,1*1'-biphenyl-3*4-diol,QDNPCYCBQFHNJC-UHFFFAOYSA-N,Oc1ccc(-c2ccccc2)cc1O,0.0,0.0225241146982
5963,#6506,S,{(2z)-3-[(6-chloropyridin-3-yl)methyl]-1*3-thiazolidin-2-ylidene}cyanamide,HOKKPVIRMVDYPB-UHFFFAOYSA-N,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,0.0,0.022504683584
3284,#3621,S,guanosine-5'*3'-tetraphosphate,BUFLLCUFNHESEH-FULWYAMNSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,0.0,0.0224970281124
3061,#3367,S,adenosine-5'-[beta* gamma-methylene]tetraphosphate,ARRGHMSEJJFDME-WOIOKPISSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0224970281124
2974,#3276,S,5-{[ethyl(methyl)amino]methyl}-2-methyl-5*6-dihydropyrimidin-4-amine,UMZINNCUCWRLDQ-UHFFFAOYSA-N,CCN(C)Cc1cnc(C)nc1N,0.0,0.0224636904895
2268,#2471,S,2*5-anhydroglucitol-1*6-biphosphate,WSMBXSQDFPTODV-BXKVDMCESA-N,O=P(O)(O)OC[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0224551577121
1651,#1781,S,alpha-ribazole-5'-phosphate,ZMRGXEJKZPRBPJ-IGQOVBAYSA-N,Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c2cc1C,0.0,0.022436728701
1160,#1249,S,phenazopyridine,QPFYXYFORQJZEC-UHFFFAOYSA-N,Nc1ccc(/N=N/c2ccccc2)c(N)n1,0.0,0.0223993584514
4962,#5470,S,(2s)-1-(9h-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol,BQXQGZPYHWWCEB-ZDUSSCGKSA-N,CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,0.0,0.0223864354193
5917,#6458,S,4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid,JIDRTCHFBHJIDG-UHFFFAOYSA-N,CC(=O)Nc1c(O)cc(C(=O)O)cc1[N+](=O)[O-],0.0,0.0223553366959
3869,#4278,S,myxothiazol,XKTFQMCPGMTBMD-UEXGIBASSA-N,CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC,0.0,0.0223435796797
4792,#5292,S,4-amino-2-hexyloxy-6-hydroxymethyl-tetrahydro-pyran-3*5-diol,MSXUDXAZMKOOST-YBXAARCKSA-N,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O,0.0,0.0223311036825
1363,#1462,S,benzene hexacarboxylic acid,YDSWCNNOKPMOTP-UHFFFAOYSA-N,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,0.0,0.02229918167
6457,#7062,S,silibinin a,SEBFKMXJBCUCAI-HKTJVKLFSA-N,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,0.0,0.0222595091909
6092,#6641,S,imidazo[2*1-a]isoquinoline-2-carbohydrazide,WSNWYZBDIKCPIG-UHFFFAOYSA-N,NNC(=O)c1cn2ccc3ccccc3c2n1,0.0,0.0222333520651
3421,#3779,S,mdl72527,IKSQCMLJDHRWOA-UHFFFAOYSA-N,C=C=CCNCCCCNCC=C=C,0.0,0.0222244020551
3480,#3844,S,7n-methyl-8-hydroguanosine-5'-monophosphate,ZMWJGXGSWZFZPJ-FCIPNVEPSA-N,CN1CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0222215093672
6294,#6858,S,naloxegol,XNKCCCKFOQNXKV-ZRSCBOBOSA-N,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,0.0,0.022219568491
926,#991,S,nifedipine,HYIMSNHJOBLJNT-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.0,0.0222145654261
1199,#1288,S,embutramide,LMBMDLOSPKIWAP-UHFFFAOYSA-N,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,0.0,0.0222096629441
2852,#3140,S,4-acetyl-4-guanidino-6-methyl(propyl)carboxamide-4*5-dihydro-2h-pyran-2-carboxylic acid,QPJWMZVTNXFTKV-JMJZKYOTSA-N,CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O,0.0,0.0222061369568
4534,#5031,S,1-(2*2'-bithiophen-5-yl)methanamine,FHYTVXBZSXZMGD-UHFFFAOYSA-N,NCc1ccc(-c2cccs2)s1,0.0,0.0221915263683
3723,#4121,S,inosinic acid,GRSZFWQUAKGDAV-FCIPNVEPSA-N,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0221259817481
1875,#2036,S,5--monophosphate-9-beta-d-ribofuranosyl xanthine,DCTLYFZHFGENCW-BZKDHIKHSA-N,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c2[nH]1,0.0,0.0221259817481
5536,#6062,S,3-[4-(aminosulfonyl)phenyl]propanoic acid,JUEONDBIBADVGD-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(CCC(=O)O)cc1,0.0,0.0220699030906
1166,#1255,S,bufotenine,VTTONGPRPXSUTJ-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(O)cc12,0.0,0.0220695286989
2422,#2649,S,penicillin g acyl-serine,USNINKBPBVKHHZ-RZFFKMDDSA-N,CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)OC[C@@H](N)C(=O)O)N[C@H]1C(=O)O,0.0,0.0220664162189
4728,#5227,S,4-(2-amino-1*3-thiazol-4-yl)phenol,QGSJYYIRAFRPIT-UHFFFAOYSA-N,Nc1nc(-c2ccc(O)cc2)cs1,0.0,0.0220479108393
609,#659,S,hydroflumethiazide,DMDGGSIALPNSEE-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0.0,0.0220477692783
412,#444,S,hydroxyzine,ZQDWXGKKHFNSQK-UHFFFAOYSA-N,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0220277942717
4100,#4549,S,abt-089,YRVIKLBSVVNSHF-JTQLQIEISA-N,Cc1ncccc1OC[C@@H]1CCCN1,0.0,0.0220027696341
5132,#5648,S,4-[(e)-(3*5-diamino-1h-pyrazol-4-yl)diazenyl]phenol,AYZRKFOEZQBUEA-UHFFFAOYSA-N,Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1,0.0,0.0220003761351
1794,#1945,S,hexane-1*6-diol,XXMIOPMDWAUFGU-UHFFFAOYSA-N,OCCCCCCO,0.0,0.0219901334494
6118,#6669,S,4-(2*4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine,UNJMNJFPEVJCQK-UHFFFAOYSA-N,Nc1ncc(/N=N/c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,0.0,0.0219742897898
5793,#6326,S,thymidine-5'-thiophosphate,OJRKJKYGUAALCJ-XLPZGREQSA-N,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=S)O2)c(=O)[nH]c1=O,0.0,0.02197150141
6328,#6896,S,elvitegravir,JUZYLCPPVHEVSV-LJQANCHMSA-N,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C,0.0,0.0219561941922
1050,#1122,S,isocarboxazid,XKFPYPQQHFEXRZ-UHFFFAOYSA-N,Cc1cc(C(=O)NNCc2ccccc2)no1,0.0,0.0219335760921
4345,#4838,S,1-[4-(hydroxymethyl)phenyl]guanidine,JAFHTIHHRCEJDS-UHFFFAOYSA-N,N=C(N)Nc1ccc(CO)cc1,0.0,0.0219184346497
1649,#1779,S,l-alpha-glycerophospho-d-myo-inositol-4*5-bis-phosphate,JBQPYAMQMBKZDT-CMLZIERQSA-N,O=C(CO)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O,0.0,0.0219093710184
4283,#4774,S,n-(2-hydroxy-1*1-dimethylethyl)-1-methyl-3-(1h-pyrrolo[2*3-b]pyridin-2-yl)-1h-indole-5-carboxamide,XZRYCTLOGNCQDG-UHFFFAOYSA-N,Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21,0.0,0.0218983478844
6262,#6825,S,clocapramine,UBRQDKQPKPAADM-UHFFFAOYSA-N,[NH]C(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1,0.0,0.0218631327152
175,#189,S,bupivacaine,LEBVLXFERQHONN-UHFFFAOYSA-N,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,0.0,0.0218545459211
820,#881,S,levobupivacaine,LEBVLXFERQHONN-INIZCTEOSA-N,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0,0.0218545459211
5838,#6372,S,4-hydroxy-n-propargyl-1(r)-aminoindan,OFWOPQIDDNCCLL-LLVKDONJSA-N,C=C/C=N/[C@@H]1CCc2c(O)cccc21,0.0,0.0218498762697
2193,#2389,S,5'-o-(n-(l-cysteinyl)-sulfamoyl)adenosine,FTSDEWPMACCNGN-FLNYCXGNSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@H](N)CS)[C@H](O)[C@H]1O,0.0,0.02183547616
4884,#5385,S,3-(1h-indol-3-yl)-4-(1-{2-[(2s)-1-methylpyrrolidinyl]ethyl}-1h-indol-3-yl)-1h-pyrrole-2*5-dione,LBFDERUQORUFIN-QGZVFWFLSA-N,CN1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,0.0218047443777
4097,#4545,S,brx-235,QWVRTSZDKPRPDF-UHFFFAOYSA-N,c1cncc(C2=NC(CN3CCCCC3)CON2)c1,0.0,0.0217836294323
1623,#1750,S,2-[3*4-dihydroxy-2-hydroxymethyl-5-(2-hydroxy-nonyl)-tetrahydro-furan-2-yloxy]-6-hydroxymethyl-tetra hydro-pyran-3*4*5-triol,IMFJFQAURAFEAH-WXZRAZJNSA-N,CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,0.0,0.021751306951
2687,#2948,S,glutathionylspermidine,NEDQLXHBVHSKNV-QWHCGFSZSA-N,NCCCCNCCCNC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(=O)O,0.0,0.0217455234379
2432,#2660,S,thymidine-5'-(dithio)phosphate,KMPXQZWMYQHTNT-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(S)S)O2)c(=O)[nH]c1=O,0.0,0.0217331964523
4467,#4962,S,3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1h-indol-2-yl)quinolin-2(1h)-one,KBIHHEGEALBUMT-UHFFFAOYSA-N,NCC1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,0.0,0.0217147339135
874,#937,S,amoxicillin,LSQZJLSUYDQPKJ-NJBDSQKTSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0217111539096
1801,#1952,S,n-[4-hydroxymethyl-cyclohexan-6-yl-1*2*3-triol]-4*6-dideoxy-4-aminoglucopyranoside,RBZIIHWPZWOIDU-IJZUXERNSA-N,C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0217104442418
4299,#4791,S,n-(pyridin-3-ylmethyl)aniline,BJXLHKJBRORJJJ-UHFFFAOYSA-N,c1ccc(NCc2cccnc2)cc1,0.0,0.0216830559075
3261,#3596,S,ethanolamine,HZAXFHJVJLSVMW-UHFFFAOYSA-N,NCCO,0.0,0.0216762851924
1718,#1853,S,2-aminoethanimidic acid,AXQVKDQRBAXYBP-UHFFFAOYSA-N,N=CCN,0.0,0.0216762851924
3281,#3618,S,s-isopropyl-isothiourea,XSSNABKEYXKKMK-UHFFFAOYSA-N,CC(C)SC(=N)N,0.0,0.0216762851924
1814,#1967,S,ethylisothiourea,VFIZBHJTOHUOEK-UHFFFAOYSA-N,CCSC(=N)N,0.0,0.0216762851924
6427,#7025,S,phenoxypropazine,QNEXFJFTGQBXBJ-UHFFFAOYSA-N,CC(COc1ccccc1)NN,0.0,0.0216492675245
4302,#4794,S,2-(2-hydroxy-biphenyl)-1h-benzoimidazole-5-carboxamidine,LMGQGPVCSYOMNS-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,0.0,0.0216469746083
5502,#6028,S,n-methyl-4-{[(2-oxo-1*2-dihydro-3h-indol-3-ylidene)methyl]amino}benzenesulfonamide,IKASAFLVQIJQOK-UHFFFAOYSA-N,CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1,0.0,0.0216180104762
2929,#3223,S,al-6629* [2h-thieno[3*2-e]-1*2-thiazine-6-sulfonamide*2-(3-methoxyphenyl)-3-(4-morpholinyl)-* 1*1-dioxide],XSUAVPPTKHUTDX-UHFFFAOYSA-N,COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,0.0,0.0216056741774
4130,#4586,S,osi-7836,SNSIMHHKQZLCJG-AIKLKQDHSA-N,Nc1ccn([C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)n1,0.0,0.0216035433114
102,#113,S,isoetarine,HUYWAWARQUIQLE-UHFFFAOYSA-N,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,0.0,0.0215993151069
2519,#2759,S,ethylaminobenzylmethylcarbonyl group,VZZLSNMWFMAXGJ-LLVKDONJSA-N,CCN[C@@H](C=O)Cc1ccccc1,0.0,0.0215848982334
3513,#3879,S,5-phosphoribosyl-1-(beta-methylene) pyrophosphate,JFMKBQDEISBIPL-AZGQCCRYSA-N,O=P(O)(O)C[P@](=O)(O)O[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0215709414333
6516,#7154,S,velpatasvir,FHCUMDQMBHQXKK-CDIODLITSA-N,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,0.0,0.0215693060309
1798,#1949,S,furoyl-leucine,LXBURZIESWDWIV-QMMMGPOBSA-N,CC(C)C[C@H](NC(=O)c1ccco1)C(=O)O,0.0,0.0215658247471
3085,#3392,S,n-(1-adamantyl)-n'-(4-guanidinobenzyl)urea,YQPLKJCBEOVDBS-UHFFFAOYSA-N,N=C(N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0.0,0.0215620752424
1935,#2100,S,d-gluconhydroximo-1*5-lactam,VBXHGXTYZGYTQG-MBMOQRBOSA-N,OC[C@H]1N/C(=N\O)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0215441379696
6206,#6766,S,chlorcyclizine,WFNAKBGANONZEQ-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0215359274298
5454,#5979,S,4-(2-aminoethoxy)-3*5-dichloro-n-[3-(1-methylethoxy)phenyl]benzamide,AYKUIRSGEMLIFT-UHFFFAOYSA-N,CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1,0.0,0.0215355008841
6425,#7023,S,octamoxin,FODQIVGFADUBKE-UHFFFAOYSA-N,CCCCCCC(C)NN,0.0,0.0215305015445
4054,#4484,S,trabectedin,PKVRCIRHQMSYJX-AIFWHQITSA-N,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4,0.0,0.0214959960431
3182,#3501,S,malachite green,VFCNQNZNPKRXIT-UHFFFAOYSA-N,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,0.0,0.0214937217534
4032,#4458,S,lesopitron,AHCPKWJUALHOPH-UHFFFAOYSA-N,Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1,0.0,0.0214701257646
3945,#4363,S,buformin,XSEUMFJMFFMCIU-UHFFFAOYSA-N,CCCCNC(=N)NC(=N)N,0.0,0.0214668493718
6532,#7175,S,sodium lauryl sulfoacetate,LBIZZGIYNNLXQN-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)CS(=O)(=O)O,0.0,0.0214373860508
5027,#5538,S,tranilast,NZHGWWWHIYHZNX-UHFFFAOYSA-N,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0.0,0.0214277412742
2187,#2380,S,(4-hydroxymaltosephenyl)glycine,PHPOPZGUOBMSPZ-WCPLMUQYSA-N,N[C@H](C(=O)O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1,0.0,0.021417690441
2808,#3089,S,n-(4-(2-((3-chlorophenylmethyl)amino)ethyl)phenyl)-2-thiophecarboxamidine,ZZVGLDBDDYESAB-UHFFFAOYSA-N,N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0,0.0214145220816
863,#926,S,abacavir,MCGSCOLBFJQGHM-SCZZXKLOSA-N,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,0.0,0.0214080568403
720,#774,S,sulfapyridine,GECHUMIMRBOMGK-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.0,0.0213989578187
1597,#1722,S,hg9a-9* nonanoyl-n-hydroxyethylglucamide,REPLXGVUTGZQCG-JHNDHUHGSA-N,CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0213778689504
4755,#5255,S,4-(6-{[(4-methylcyclohexyl)amino]methyl}-1*4-dihydroindeno[1*2-c]pyrazol-3-yl)benzoic acid,MEDLHZCDTXWLOC-SGNKCFNYSA-N,C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1,0.0,0.0213677659631
2358,#2574,S,4-o-(4*6-dideoxy-4-{[4*5*6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-d-lyxo-hexopyranosyl)-alpha-d-erythro-hexopyranose,SNMISNLUIRCRQE-BUJKQPHDSA-N,C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0213475897908
3637,#4027,S,3-(4-amino-1-tert-butyl-1h-pyrazolo[3*4-d]pyrimidin-3-yl)phenol,CPLGZXQPPYRNRC-UHFFFAOYSA-N,CC(C)(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21,0.0,0.0213449597359
6079,#6628,S,4-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone,QLHUDNKWOSQSMK-UHFFFAOYSA-N,O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CCN1CC1CCN(c2ccncc2)CC1,0.0,0.0213308744133
2679,#2939,S,2'*4*4'-trihydroxychalcone,DXDRHHKMWQZJHT-UHFFFAOYSA-N,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,0.0,0.0213230252266
2734,#3000,S,8-bromo-adenosine-5'-monophosphate,DNPIJKNXFSPNNY-BZKDHIKHSA-N,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0213128887117
959,#1026,S,cefprozil,WDLWHQDACQUCJR-PBFPGSCMSA-N,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,0.0,0.0213034357876
2044,#2216,S,8-hydroxy-2'-deoxyguanosine,HCAJQHYUCKICQH-MROZADKFSA-N,Nc1nc2c(nc(O)n2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1,0.0,0.0212942026556
3132,#3440,S,2-prolyl-5-tert-butyl-[1*3*4]oxadiazole,YUKGJYBQODPVBL-ZETCQYMHSA-N,CC(C)(C)c1nnc(C(=O)[C@@H]2CCCN2)o1,0.0,0.0212909393013
2309,#2517,S,4-(acetylamino)-3-[(aminoacetyl)amino]benzoic acid,FJGXEWVOOHZQDN-UHFFFAOYSA-N,CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CN,0.0,0.0212906654924
1571,#1693,S,5-amidino-benzimidazole,UHGFPMUGEQINGV-UHFFFAOYSA-N,N=C(N)c1ccc2nc[nH]c2c1,0.0,0.0212869439274
509,#551,S,sulfametopyrazine,KXRZBTAEDBELFD-UHFFFAOYSA-N,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0.0,0.0212761387229
192,#207,S,zolmitriptan,ULSDMUVEXKOYBU-ZDUSSCGKSA-N,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,0.0,0.021260747686
481,#518,S,clofarabine,WDDPHFBMKLOVOX-AYQXTPAHSA-N,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,0.0,0.0212593339384
1820,#1973,S,n-{(1s)-4-[bis(2-chloroethyl)amino]-1-methylbutyl}-n-(6-chloro-2-methoxy-9-acridinyl)amine,UKOBAUFLOGFCMV-INIZCTEOSA-N,COc1ccc2nc3cc(Cl)ccc3c(N[C@@H](C)CCCN(CCCl)CCCl)c2c1,0.0,0.0212584901601
2910,#3204,S,n-pyridoxyl-threonine-5-monophosphate,IZWQBQLGLAKRMN-GMSGAONNSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C(=O)O)[C@@H](C)O)c1O,0.0,0.0212559513748
4603,#5100,S,5-[(2-aminoethyl)amino]-6-fluoro-3-(1h-pyrrol-2-yl)benzo[cd]indol-2(1h)-one,CQCXWWWNUFQYJS-UHFFFAOYSA-N,NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O,0.0,0.0212380532175
5136,#5652,S,n-[1-(2*6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide,MUDVORCZGBAHNA-UHFFFAOYSA-N,COc1cccc(OC)c1CN1CCC(NC(=O)CCCS)CC1,0.0,0.0212298966944
5060,#5571,S,(2r)-3-{[(4z)-5*6-diphenyl-6*7-dihydro-4h-pyrrolo[2*3-d]pyrimidin-4-ylidene]amino}propane-1*2-diol,TWEONIHFGKSPLC-MRXNPFEDSA-N,OC[C@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.0212233625352
3925,#4341,S,neamine,SYJXFKPQNSDJLI-HKEUSBCWSA-N,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.0212001726031
1676,#1807,S,su4984,AZGZGRJOCKSSHA-GOSISDBHSA-N,O=CN1CCN(c2ccc(C[C@H]3C(=O)Nc4ccccc43)cc2)CC1,0.0,0.021183244884
4820,#5320,S,3-(butylsulphonyl)-propanoic acid,GSHVAQAKBLEIEY-UHFFFAOYSA-N,CCCCS(=O)(=O)CCC(=O)O,0.0,0.0211785398424
2483,#2716,S,pantothenyl-aminoethanol-acetate pivalic acid,MILJVOHYMMUVQM-AWEZNQCLSA-N,CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C,0.0,0.0211577564478
3359,#3707,S,1-octadecyl-2-acetamido-2-deoxy-sn-glycerol-3-phosphoethylmethyl sulfide,ZULTVWFLRZJENJ-SANMLTNESA-N,CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCSC)NC(C)=O,0.0,0.0211516227573
3673,#4067,S,(3s)-2*3*4*5-tetrahydropyridin-3-amine,SEECZTVWJNGUEJ-YFKPBYRVSA-N,N[C@H]1CCC=NC1,0.0,0.0211435072124
5992,#6536,S,2-(1h-indol-3-yl)acetamide,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,NC(=O)Cc1c[nH]c2ccccc12,0.0,0.0211281199008
3444,#3803,S,quercetin,REFJWTPEDVJJIY-UHFFFAOYSA-N,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0.0,0.0211255270988
3389,#3739,S,i-coeleneterazine,VKJBKKSOPAEBAT-BKMJKUGQSA-N,O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@]1(Cc1ccc(I)cc1)OO,0.0,0.0210863016546
1629,#1758,S,br-coeleneterazine,UCEOLAINXJPTDK-BKMJKUGQSA-N,O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@]1(Cc1ccc(Br)cc1)OO,0.0,0.0210863016546
1380,#1479,S,aicar,NOTGFIUVDGNKRI-BZKDHIKHSA-N,NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c1N,0.0,0.0210774205625
3977,#4396,S,omacetaxine mepesuccinate,HYFHYPWGAURHIV-JFIAXGOJSA-N,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,0.0,0.0210754293948
5422,#5947,S,n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-alanine,OJCFZTVYDSKXNM-GXSJLCMTSA-N,C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O,0.0,0.021054957062
1175,#1264,S,diethyltryptamine,LSSUMOWDTKZHHT-UHFFFAOYSA-N,CCN(CC)CCc1c[nH]c2ccccc12,0.0,0.021036459133
6467,#7083,S,kappadione,JTNHOVZOOVVGHI-UHFFFAOYSA-N,Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O,0.0,0.0210339874029
4147,#4604,S,mianserin,UEQUQVLFIPOEMF-UHFFFAOYSA-N,CN1CCN2c3ccccc3Cc3ccccc3C2C1,0.0,0.0210336390883
3940,#4358,S,prenylamine,IFFPICMESYHZPQ-UHFFFAOYSA-N,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,0.0,0.0210203398019
3564,#3941,S,arecoline,HJJPJSXJAXAIPN-UHFFFAOYSA-N,COC(=O)C1=CCCN(C)C1,0.0,0.0209983605891
2353,#2569,S,2'*3'-dideoxycytidine-5'-monophosphate,RAJMXAZJKUGYGW-POYBYMJQSA-N,Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1,0.0,0.0209919661283
3887,#4297,S,pyrimidine-4*6-dicarboxylic acid bis-[(pyridin-3-ylmethyl)-amide],NHPBWKYFMTXWAA-UHFFFAOYSA-N,O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1,0.0,0.0209843479097
4309,#4802,S,2-hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid,UCQUNSCHVXCSCJ-UHFFFAOYSA-N,O=C(O)c1cc(S(=O)(=O)NCCS)ccc1O,0.0,0.020928543061
653,#706,S,disulfiram,AUZONCFQVSMFAP-UHFFFAOYSA-N,CCN(CC)C(=S)SSC(=S)N(CC)CC,0.0,0.0209177546203
5571,#6097,S,2-(4-carcoxy-5-isopropylthiazolyl)benzopiperidine,HCUGCUQZFBURHR-LBPRGKRZSA-N,CC(C)c1sc([C@@H]2Cc3ccccc3CN2)nc1C(=O)O,0.0,0.0209156293422
2372,#2590,S,phosphoric acid mono-[3*4-dihydroxy-5-(5-hydroxy-benzoimidazol-1-yl)tetrahydro-furan-2-ylmethyl] ester,BVZASCINAVSQNO-XZMZPDFPSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3nc(O)ncc32)[C@H](O)[C@H]1O,0.0,0.0208153389394
1148,#1237,S,alizapride,KSEYRUGYKHXGFW-UHFFFAOYSA-N,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,0.0,0.0207858998328
5821,#6354,S,3-[(4-amino-1-tert-butyl-1h-pyrazolo[3*4-d]pyrimidin-3-yl)methyl]phenol,QMAIQPBRCNEJAT-UHFFFAOYSA-N,CC(C)(C)n1nc(Cc2cccc(O)c2)c2c(N)ncnc21,0.0,0.020777920261
5164,#5682,S,(2z*3e)-2*3'-biindole-2'*3(1h*1'h)-dione 3-{o-[(3r)-3*4-dihydroxybutyl]oxime},RKUMZEVCWKZXFV-GFCCVEGCSA-N,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@@H](O)CO,0.0,0.0207770224661
976,#1046,S,guanethidine,ACGDKVXYNVEAGU-UHFFFAOYSA-N,N=C(N)NCCN1CCCCCCC1,0.0,0.0207757353783
4212,#4679,S,desvenlafaxine,KYYIDSXMWOZKMP-UHFFFAOYSA-N,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,0.0,0.0207675602287
3633,#4022,S,2'-deoxyguanosine-5'-monophosphate,LTFMZDNNPPEQNG-KVQBGUIXSA-N,Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1,0.0,0.0207549873739
3747,#4147,S,(e)-(4s*6s)-8-methyl-6-((s)-3-methyl-2-{(s)-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-propionylamino}-butyrylamino)-5-oxo-4-((r)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester,IDBWWEGDLCFCTD-RQTMNGPMSA-N,Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1,0.0,0.0207478553057
5431,#5956,S,7*8-dihydroxy-4-phenyl-2h-chromen-2-one,JRVIIPJSVKTPBK-UHFFFAOYSA-N,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,0.0,0.0207130014896
1230,#1321,S,dextromoramide,INUNXTSAACVKJS-OAQYLSRUSA-N,C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,0.0,0.0206971038133
5799,#6332,S,(2e*4r*5s)-2*3*4*5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid,XWTWKBKNEMLBKW-PKOBYXMFSA-N,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)/C(O)=C(/O)C(=O)O,0.0,0.0206903479993
5031,#5542,S,n-cyclopropyl-n-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1s)-2*2*2-trifluoro-1-hydroxy-1-methylethyl]benzamide,FLRYWTWLHWACRP-GRWTVWFQSA-N,C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F,0.0,0.0206809490919
3170,#3489,S,carboxyethyllumazine,PTYCEIBBGGLADD-NYNCVSEMSA-N,O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c1=O,0.0,0.0206803120673
4174,#4635,S,alvimopan,UPNUIXSCZBYVBB-JVFUWBCBSA-N,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0.0,0.0206569060683
6039,#6587,S,12-(2-hydroxyethyl)-2-(1-methylethoxy)-13*14-dihydronaphtho[2*1-a]pyrrolo[3*4-c]carbazol-5(12h)-one,FGKKIHITEICGMN-UHFFFAOYSA-N,CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)C=NC2=O,0.0,0.0206543114036
3350,#3696,S,n-[4-(2*4-dimethyl-1*3-thiazol-5-yl)pyrimidin-2-yl]-n'-hydroxyimidoformamide,OVKZTPFHUYGZBI-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccnc(N/C=N\O)n2)s1,0.0,0.0206527300179
1565,#1687,S,7-hydroxystaurosporine,PBCZSGKMGDDXIJ-HQCWYSJUSA-N,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,0.0,0.0206482596695
2555,#2799,S,4-iodobenzo[b]thiophene-2-carboxamidine,YERQOXAYAFWFEJ-UHFFFAOYSA-N,N=C(N)c1cc2c(I)cccc2s1,0.0,0.0206476077437
433,#467,S,valdecoxib,LNPDTQAFDNKSHK-UHFFFAOYSA-N,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0.0,0.0206307210028
3832,#4238,S,n-(1*4-dihydro-5h-tetrazol-5-ylidene)-9-oxo-9h-xanthene-2-sulfonamide,HJWYZPGYPZNDTN-UHFFFAOYSA-N,O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12,0.0,0.0206244699657
159,#172,S,disopyramide,UVTNFZQICZKOEM-UHFFFAOYSA-N,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0.0,0.0206138249487
2747,#3016,S,pf-00356231,VMTJQZUZINLEKC-JOCHJYFZSA-N,O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1,0.0,0.0205763075501
1810,#1962,S,2-deoxy-2-fluoro-β-d-galactose,ZCXUVYAZINUVJD-VFUOTHLCSA-N,OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O,0.0,0.0205727256835
3502,#3867,S,2-deoxy-2-fluoro-α-d-glucose,ZCXUVYAZINUVJD-UKFBFLRUSA-N,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O,0.0,0.0205727256835
3336,#3681,S,2-deoxy-2-fluoro-α-d-mannose,ZCXUVYAZINUVJD-RXRWUWDJSA-N,OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O,0.0,0.0205727256835
3655,#4046,S,2-deoxy-2-fluoro-β-d-mannose,ZCXUVYAZINUVJD-AIECOIEWSA-N,OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O,0.0,0.0205727256835
1517,#1632,S,ru79256,USNMCXDGQQVYSW-SSDOTTSWSA-N,O=C(O)[C@@H](c1ccccc1)S(=O)(=O)O,0.0,0.020566413179
3539,#3911,S,isoquinoline,AWJUIBRHMBBTKR-UHFFFAOYSA-N,c1ccc2cnccc2c1,0.0,0.0205623358488
75,#85,S,tramadol,TVYLLZQTGLZFBW-ZBFHGGJFSA-N,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0.0,0.0205544829369
164,#177,S,venlafaxine,PNVNVHUZROJLTJ-UHFFFAOYSA-N,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.0,0.0205544829369
5964,#6507,S,thiamphenicol,OTVAEFIXJLOWRX-NXEZZACHSA-N,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0.0,0.0205533541739
2749,#3018,S,9-aminophenanthrene,KIHQWOBUUIPWAN-UHFFFAOYSA-N,Nc1cc2ccccc2c2ccccc12,0.0,0.0205260906368
1603,#1728,S,aminoanthracene,YUENFNPLGJCNRB-UHFFFAOYSA-N,Nc1cccc2cc3ccccc3cc12,0.0,0.0205260906368
6368,#6964,S,viloxazine,YWPHCCPCQOJSGZ-UHFFFAOYSA-N,CCOc1ccccc1OCC1CNCCO1,0.0,0.020516095683
3463,#3826,S,2-amino-6-aminomethyl-8-phenylsulfanylmethyl-3h-quinazolin-4-one,CBFXRTSHUMEYKQ-UHFFFAOYSA-N,NCc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1,0.0,0.0204977523535
6170,#6722,S,fingolimod,KKGQTZUTZRNORY-UHFFFAOYSA-N,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,0.0,0.0204541273415
6357,#6953,S,butyrfentanyl,QQOMYEQLWQJRKK-UHFFFAOYSA-N,CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0.0,0.0204509180039
3508,#3874,S,genz-10850,YYMZSGIXLQPFAC-UHFFFAOYSA-N,O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0.0,0.0204488262534
5147,#5663,S,3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid,MGUQWAOYPINSIT-UHFFFAOYSA-N,CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C,0.0,0.0204483233392
6147,#6698,S,ivacaftor,PURKAOJPTOLRMP-UHFFFAOYSA-N,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,0.0,0.0204367619008
3458,#3820,S,(hydroxyethyloxy)tri(ethyloxy)octane,FEOZZFHAVXYAMB-UHFFFAOYSA-N,CCCCCCCCOCCOCCOCCOCCO,0.0,0.0204305909574
5774,#6305,S,4-nitro-benzylphosphonobutanoyl-glycine,LNMNPGKCSJFAGN-UHFFFAOYSA-N,O=C(O)CNC(=O)CCC[P@](=O)(O)OCc1ccc([N+](=O)[O-])cc1,0.0,0.0204299557954
276,#297,S,loxapine,XJGVXQDUIWGIRW-UHFFFAOYSA-N,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,0.0,0.0204293131828
5836,#6370,S,n-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide,IGFTZEOFHWPCDL-UHFFFAOYSA-N,N=C(N)NC(=N)Nc1cc(C(F)(F)F)ccc1Cl,0.0,0.0204066857696
4181,#4644,S,ambrisentan,OUJTZYPIHDYQMC-LJQANCHMSA-N,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,0.0,0.0204041823745
3122,#3430,S,epigallocatechin,XMOCLSLCDHWDHP-IUODEOHRSA-N,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,0.0,0.0204026009887
5708,#6239,S,n*n'-diphenylpyrazolo[1*5-a][1*3*5]triazine-2*4-diamine,LLYYAUZAGCZEKV-UHFFFAOYSA-N,c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1,0.0,0.0203914158046
5169,#5687,S,[(3*7*11-trimethyl-dodeca-2*6*10-trienyloxycarbamoyl)-methyl]-phosphonic acid,JAOBYUCYSAOLHS-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O,0.0,0.0203897580504
6274,#6837,S,butriptyline,ALELTFCQZDXAMQ-UHFFFAOYSA-N,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,0.0,0.0203834399581
5450,#5975,S,n-[4-chloro-3-(pyridin-3-yloxymethyl)-phenyl]-3-fluoro-,YQJVDUKATDECHF-ICSRJNTNSA-N,O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@H](F)C[C@@H](N2CCOCC2)C1,0.0,0.0203766040504
4481,#4976,S,(2s)-n-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide,RXSZCFAPSDTELY-SFHVURJKSA-N,C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1,0.0,0.020375367254
2691,#2952,S,n-succinyl phenylglycine,GQFHIYFXQQEWME-LLVKDONJSA-N,O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1,0.0,0.0203555654734
2884,#3176,S,1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate,AULMJMUNCOBRHC-HBNTYKKESA-N,O=C(O)c1ccccc1NC[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0203491728753
2955,#3255,S,argifin,UHBHXSDKGLPPGO-YHUYVZNPSA-N,CNC(=O)NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](C(=O)O)NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O,0.0,0.0203441586345
6340,#6919,S,ioxilan,UUMLTINZBQPNGF-UHFFFAOYSA-N,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0203307997435
2205,#2402,S,4-oxoretinol,PLIUCYCUYQIBDZ-UHFFFAOYSA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1=O,0.0,0.0203301068395
4939,#5446,S,(2r)-2-ethyl-1-hexanesulfonic acid,MHGOKSLTIUHUBF-MRVPVSSYSA-N,CCCC[C@@H](CC)COS(=O)(=O)O,0.0,0.0203118957579
3384,#3734,S,2-hexyloxy-6-hydroxymethyl-tetrahydro-pyran-3*4*5-triol,JVAZJLFFSJARQM-YBXAARCKSA-N,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0202960930765
4060,#4491,S,e2012,QWDCYFDDFPWISL-UHFFFAOYSA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC,0.0,0.0202627591789
3984,#4403,S,osanetant,DZOJBGLFWINFBF-UMSFTDKQSA-N,CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,0.0,0.0202258359641
4563,#5060,S,n-(4-methylbenzoyl)-4-benzylpiperidine,DVOLWKZEIDCCES-UHFFFAOYSA-N,Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1,0.0,0.0202248245478
3861,#4268,S,1-acetyl-2-lyso-sn-glycero-3-phosphoethanolamine,CWRILEGKIAOYKP-ZETCQYMHSA-N,CC(=O)OC[C@H](O)CO[P@@](=O)(O)OCCN,0.0,0.0201919674873
2349,#2565,S,2*3-di-o-sulfo-alpha-d-glucopyranose,ORUZACWROKWTRH-RUTHBDMASA-N,O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@@H]1OS(=O)(=O)O,0.0,0.0201829504222
2075,#2251,S,n-[4-(2-methylimidazo[1*2-a]pyridin-3-yl)-2-pyrimidinyl]acetamide,ZCRPPLDDHBLUES-UHFFFAOYSA-N,CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1,0.0,0.0201796554029
4156,#4614,S,alogliptin,ZSBOMTDTBDDKMP-OAHLLOKOSA-N,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0.0,0.0201645996422
6087,#6636,S,4-{(1e)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}-1*2-phenylene diacetate,GARHCDOTUULBOQ-UHFFFAOYSA-N,CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O,0.0,0.0201559625566
1150,#1239,S,amrinone,RNLQIBCLLYYYFJ-UHFFFAOYSA-N,Nc1cc(-c2ccncc2)c[nH]c1=O,0.0,0.0201419834048
4143,#4600,S,bradanicline,OXKRFEWMSWPKKV-GHTZIAJQSA-N,O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1,0.0,0.0201343055815
5000,#5510,S,5-(4-methyl-benzoylamino)-biphenyl-3*4'-dicarboxylic acid 3-dimethylamide-4'-hydroxyamide,DOPFUKKMSDUVTQ-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2cc(C(=O)N(C)C)cc(-c3ccc(C(=O)NO)cc3)c2)cc1,0.0,0.020125022158
1232,#1323,S,desomorphine,LNNWVNGFPYWNQE-GMIGKAJZSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@H]3[C@H]1C5,0.0,0.0201186146587
56,#65,S,adenine,GFFGJBXGBJISGV-UHFFFAOYSA-N,Nc1ncnc2nc[nH]c12,0.0,0.0201090797782
4525,#5022,S,2-{[n-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid,LBMZLHCAPBBOFS-UHFFFAOYSA-N,CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)O,0.0,0.0200697761029
3323,#3666,S,fudp,WLQBZMZTRNPUDL-BBVRLYRLSA-N,O=c1ccn([C@@H]2C[C@H](F)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0200481396168
1654,#1784,S,n-(3-cyclopropyl(5*6*7*8*9*10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl)phenylbenzensulfonamide,GDRNWAKVNIROCG-DEOSSOPVSA-N,O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2,0.0,0.020031793043
4003,#4423,S,phenserine,PBHFNBQPZCRWQP-QUCCMNQESA-N,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,0.0,0.0200279466808
5734,#6265,S,(r)-2-(formyloxy)-3-(phosphonooxy)propyl pentanoate,JDTMNMAQWVSSOO-MRVPVSSYSA-N,CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O,0.0,0.0200106371194
3714,#4112,S,cytidine-5'-diphosphate,ZWIADYZPOWUWEW-ZAKLUEHWSA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0200085416436
2712,#2976,S,maltose,DKXNBNKWCZZMJT-WUJBLJFYSA-N,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0,0.0199898164719
5612,#6139,S,n-[2-(2-methyl-1h-indol-3-yl)ethyl]thiophene-2-carboxamide,ACAKNPKRLPMONU-UHFFFAOYSA-N,Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1,0.0,0.0199739895761
5669,#6199,S,4-[8-(3-nitrophenyl)-1*7-naphthyridin-6-yl]benzoic acid,QTNUWEKKZHSUQO-UHFFFAOYSA-N,O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,0.0,0.0199578255415
5270,#5791,S,n-hydroxy-5-[(3-phenyl-5*6-dihydroimidazo[1*2-a]pyrazin-7(8h)-yl)carbonyl]thiophene-2-carboxamide,SMSIXMLQOONOQQ-UHFFFAOYSA-N,O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1,0.0,0.019949875772
6451,#7055,S,ramosetron,NTHPAPBPFQJABD-LLVKDONJSA-N,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,0.0,0.019947130233
145,#158,S,dicoumarol,DOBMPNYZJYQDGZ-UHFFFAOYSA-N,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0.0,0.0199380107224
28,#37,S,phosphatidyl serine,UNJJBGNPUUVVFQ-ZJUUUORDSA-N,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,0.0,0.0199349541217
2444,#2674,S,cyclohexylammonium ion,PAFZNILMFXTMIY-UHFFFAOYSA-N,NC1CCCCC1,0.0,0.0199081711471
3015,#3320,S,cyclohexanol,HPXRVTGHNJAIIH-UHFFFAOYSA-N,OC1CCCCC1,0.0,0.0199081711471
5261,#5782,S,(2s)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid,GOCUAJYOYBLQRH-MRVPVSSYSA-N,C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,0.0,0.0199080165476
5305,#5829,S,7-methoxy-1-methyl-9h-beta-carboline,BXNJHAXVSOCGBA-UHFFFAOYSA-N,COc1ccc2c(c1)[nH]c1c(C)nccc12,0.0,0.0198785122484
1940,#2106,S,namn,JOUIQRNQJGXQDC-AXTSPUMRSA-O,O=C(O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c1,0.0,0.0198692418635
2628,#2886,S,nicotinamide mononucleotide,DAYLJWODMCOQEW-WYOJIJJFSA-O,NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c1,0.0,0.0198692418635
3438,#3797,S,bv1,ZIIQWIUUIAULLO-MKQKURRLSA-N,CCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1,0.0,0.0198401920497
5699,#6229,S,methyl (2z)-3-methoxy-2-{2-[(e)-2-phenylvinyl]phenyl}acrylate,VEJCBCPEURAYAS-UHFFFAOYSA-N,CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1,0.0,0.0198326185346
1378,#1477,S,rutin,IKGXIBQEEMLURG-BKUODXTLSA-N,C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0198243241757
1773,#1918,S,o-trifluoromethylphenyl anthranilic acid,ONKHJNFXJDEMNQ-UHFFFAOYSA-N,O=C(O)c1ccccc1Nc1ccccc1C(F)(F)F,0.0,0.0197765324265
5182,#5701,S,5-fluoro-1-[4-(4-phenyl-3*6-dihydropyridin-1(2h)-yl)butyl]quinazoline-2*4(1h*3h)-dione,PNPFDRCIGCUCMN-UHFFFAOYSA-N,O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12,0.0,0.0197611283511
2975,#3277,S,s*s-propylthiocysteine,JOUZYBMKOXDVCY-ZCFIWIBFSA-N,CCCSSC[C@H](N)C=O,0.0,0.0197554510087
1572,#1694,S,balanol analog 2,SQLYTJZXRRDERK-LADGPHEKSA-N,O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1,0.0,0.0197488162667
4294,#4786,S,7-[3-(4-fluoro-phenyl)-1-isopropyl-1h-indol-2-yl]-3*5-dihydroxy-heptanoic acid,MVPCJBDHTUCOBT-RTBURBONSA-N,CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0,0.0197100322694
1042,#1114,S,chlorprothixene,WSPOMRSOLSGNFJ-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0196727439761
2043,#2215,S,n~2~-succinylarginine,UMOXFSXIFQOWTD-ZCFIWIBFSA-N,N=C(N)NCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O,0.0,0.0196645800024
561,#607,S,lisinopril,RLAWWYSOJDYHDC-BZSNNMDCSA-N,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0196634251624
5070,#5584,S,1*6-dihydroxy naphthalene,FZZQNEVOYIYFPF-UHFFFAOYSA-N,Oc1ccc2c(O)cccc2c1,0.0,0.0196545943618
277,#298,S,remoxipride,GUJRSXAPGDDABA-NSHDSACASA-N,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0.0,0.0196514166892
2201,#2398,S,o1-pentyl-mannose,RYIWDDCNJPSPRA-HHKYUTTNSA-N,CCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0196301471442
2153,#2341,S,cibacron blue,YKCWQPZFAFZLBI-UHFFFAOYSA-N,Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O,0.0,0.0196281336248
2275,#2478,S,n-acetylmannosaminitol,OUBSZQOZVSSBQR-SHGPDSBTSA-N,C[C@H](O)N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.019620437175
1558,#1678,S,maltosyl-alpha (1*4)-d-gluconhydroximo-1*5-lactam,AHRWQUNEPBVNOT-JUQSOTOUSA-N,OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)N/C(=N\O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.019620064646
126,#138,S,ziprasidone,MVWVFYHBGMAFLY-UHFFFAOYSA-N,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,0.0,0.0195798259228
3713,#4111,S,8-bromoadenosine-5'-diphosphate,KVVVTFSHHQCHNZ-BZKDHIKHSA-N,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0195769481361
2508,#2747,S,pasbn,PWDTUFYQEUEVQD-UHFFFAOYSA-N,O=Cc1ccccc1O[P@@](=O)(O)OCc1ccccc1,0.0,0.0195719283074
5606,#6133,S,[n-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid,JGMMFVVACJREFE-KRWDZBQOSA-N,NN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1,0.0,0.0195436477661
6329,#6897,S,daclatasvir,FKRSSPOQAMALKA-CUPIEXAXSA-N,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,0.0,0.0195290334523
6504,#7141,S,elbasvir,BVAZQCUMNICBAQ-PZHYSIFUSA-N,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C,0.0,0.0194987803698
384,#411,S,metolazone,AQCHWTWZEMGIFD-UHFFFAOYSA-N,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,0.0,0.0194952879101
1213,#1304,S,1-phenylcyclohexylamine,RGZGRPPQZUQUCR-UHFFFAOYSA-N,NC1(c2ccccc2)CCCCC1,0.0,0.0194911826402
618,#669,S,mefenamic acid,HYYBABOKPJLUIN-UHFFFAOYSA-N,Cc1cccc(Nc2ccccc2C(=O)O)c1C,0.0,0.0194857697934
3174,#3493,S,alpha-adenosine monophosphate,NVOIXARBSSLBAS-FCIPNVEPSA-N,Nc1ncnc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c12,0.0,0.0194605682045
2769,#3039,S,(e)-(2r*3r*4s*5r)-3*4*5-trihydroxy-2-methoxy-8*8-dimethyl-non-6-enoic acid ((3s*6r)-6-hydroxy-2-oxo-azepan-3-yl)-amide,FVBBTOIQETYGOA-LWGJEFJTSA-N,CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)/C=C/C(C)(C)C,0.0,0.0194489620626
233,#250,S,sulfadiazine,SEEPANYCNGTZFQ-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0.0,0.0194238517433
794,#851,S,azelastine,MBUVEWMHONZEQD-UHFFFAOYSA-N,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,0.0,0.019408967346
3722,#4120,S,4-(acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid,CRHJDPGLFDNPOA-UHFFFAOYSA-N,CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CO,0.0,0.0194056909531
664,#717,S,cefaclor,QYIYFLOTGYLRGG-GPCCPHFNSA-N,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.0,0.0193855259567
6090,#6639,S,(r)-trans-4-(1-aminoethyl)-n-(4-pyridyl) cyclohexanecarboxamide,IYOZTVGMEWJPKR-IJLUTSLNSA-N,C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,0.0,0.0193784181029
3160,#3476,S,ara-alpha(1*3)-xyl,XAQWBYJKZNCZPL-BAUARHHTSA-N,OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0.0,0.019366087392
1637,#1767,S,r048-8071,CMYCCJYVZIMDFU-UHFFFAOYSA-N,C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,0.0,0.01936112158
3826,#4232,S,(e)-(s)-4-[(s)-2-((s)-2-tert-butoxycarbonylamino-3-methyl-butyrylamino)-2-phenyl-acetylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester,NUDVEHBHDBJSMD-WMIMKTLMSA-N,CCOC(=O)/C=C/[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1,0.0,0.0193584468216
6199,#6758,S,acediasulfone,FKKUMFTYSTZUJG-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1,0.0,0.0193503387272
3214,#3538,S,c-1027 aromatized chromophore,SAWXMTQYIIZWNU-USRAUIIXSA-N,C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4c5ccc3cc5C3=CC=C[C@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@H]3O)c2NC1=O,0.0,0.0193478893489
1197,#1286,S,4-bromo-2*5-dimethoxyamphetamine,FXMWUTGUCAKGQL-UHFFFAOYSA-N,COc1cc(CC(C)N)c(OC)cc1Br,0.0,0.0193386003375
3933,#4351,S,iproniazid,NYMGNSNKLVNMIA-UHFFFAOYSA-N,CC(C)NNC(=O)c1ccncc1,0.0,0.0192866045982
1064,#1137,S,darunavir,CJBJHOAVZSMMDJ-HEXNFIEUSA-N,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1,0.0,0.0192804504186
4064,#4496,S,tetrodotoxin,CFMYXEVWODSLAX-UFHSVNPDSA-N,N=C1NC(O)C2C3OC4(O)O[C@@H](C(O)C2(N1)[C@@H]4O)C3(O)CO,0.0,0.0192576684058
3995,#4415,S,dapoxetine,USRHYDPUVLEVMC-FQEVSTJZSA-N,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,0.0,0.0192565657198
1947,#2113,S,5-bromo-n[2-(dimethylamino)ethyl]-9-aminoacridine-4-carboxamide,NROQPXQSDDINMC-UHFFFAOYSA-N,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12,0.0,0.0192401241511
3069,#3375,S,4-hydroperoxy-2-methoxy-phenol,DNBCLSZROQUYQN-UHFFFAOYSA-N,COc1cc(OO)ccc1O,0.0,0.0192209966481
3853,#4260,S,n1*n2-ethylene-2-methylamino-4*5*6*7-tetrabromo-benzimidazole,QHCZROILDUNGRT-UHFFFAOYSA-N,CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12,0.0,0.0192199442536
1320,#1416,S,alpha-phosphoribosylpyrophosphoric acid,PQGCEDQWHSBAJP-TXICZTDVSA-N,O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,0.0,0.0192149467766
2798,#3078,S,2-{1-[2-(2-amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-2-oxo-ethyl}-5*5-dimethyl-thiazolidine-4-carboxylic acid,YVNKGXXVZIQNIV-KNBVPPQFSA-N,CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@H](C(=O)O)C(C)(C)S1)c1csc(N)n1,0.0,0.0192125029862
6422,#7020,S,benmoxin,BEWNZPMDJIGBED-UHFFFAOYSA-N,CC(NNC(=O)c1ccccc1)c1ccccc1,0.0,0.0191991552711
115,#127,S,milrinone,PZRHRDRVRGEVNW-UHFFFAOYSA-N,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0.0,0.019198063761
2433,#2661,S,vitamin b6 complexed with 2-amino-hexanoic acid,NHVFCSUYJRWFNW-GFCCVEGCSA-N,CCCC[C@@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,0.0,0.0191912278533
5342,#5866,S,methyl(2-acetoxy-2-(2-carboxy-4-amino-phenyl))acetate,DWYLZBJDRMVVPU-SNVBAGLBSA-N,COC(=O)[C@H](OC(C)=O)c1ccc(N)cc1C(=O)O,0.0,0.0191756337881
6346,#6933,S,fludeoxyglucose (18f),AOYNUTHNTBLRMT-MXWOLSILSA-N,O=C[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0191677454859
6132,#6683,S,isothipendyl,OQJBSDFFQWMKBQ-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,0.0,0.0191518478096
5296,#5819,S,(1s*2s*5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol,OBWILOKKNDYPLX-HBMCJLEFSA-N,O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1,0.0,0.0191499888897
5639,#6166,S,n-(carboxycarbonyl)-d-phenylalanine,ULQWGBCNOHBNDB-MRVPVSSYSA-N,O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0.0,0.019124193117
3864,#4272,S,monogalactosyl-diacylglycerol,FIJGNIAJTZSERN-DQQGJSMTSA-N,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O,0.0,0.0191198028624
3834,#4240,S,glutathione sulfinate,DMAPAHUEYHXRFI-WDSKDSINSA-N,N[C@@H](CCC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O,0.0,0.0190972033888
5863,#6397,S,n-[[2-methyl-4-hydroxycarbamoyl]but-4-yl-n]-benzyl-p-[phenyl]-p-[methyl]phosphinamid,KGUVBHLPMGERAT-NIYFSFCBSA-N,CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1,0.0,0.0190798789263
5783,#6316,S,[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine,GEIDRYBJURDUSW-MOPGFXCFSA-N,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1,0.0,0.0190700814128
4568,#5065,S,n7-butyl-n2-(5-chloro-2-methylphenyl)-5-methyl[1*2*4]triazolo[1*5-a]pyrimidine-2*7-diamine,ZTYBIJUAAWLJNU-UHFFFAOYSA-N,CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12,0.0,0.0190573614091
5854,#6388,S,(1s)-1-(3-chlorophenyl)-2-oxo-2-[(1*3*4-trioxo-1*2*3*4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate,OVSAMUIBGQSLDC-INIZCTEOSA-N,CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1,0.0,0.0190399996936
5385,#5910,S,isothiazolidinone analog,UILYPHAKDBTKQV-UFYCRDLUSA-N,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O,0.0,0.0190261732787
3471,#3835,S,butyrylthiocholine,AWBGQVBMGBZGLS-UHFFFAOYSA-N,CCCC(=O)SCC[N+](C)(C)C,0.0,0.0190207362175
3808,#4212,S,2h-1-benzopyran-2-one,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,O=c1ccc2ccccc2o1,0.0,0.0190096944571
1476,#1588,S,l-n(omega)-nitroarginine-2*4-l-diaminobutyric amide,KUZKVXUOMSVPOA-NKWVEPMBSA-N,N=C(NCCC[C@H](N)C(=O)N[C@H](CCN)C(N)=O)N[N+](=O)[O-],0.0,0.0189937613904
6164,#6715,S,ellagic acid,AFSDNFLWKVMVRB-UHFFFAOYSA-N,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0.0,0.0189586188644
1620,#1746,S,2-(pyrido[1*2-e]purin-4-yl)amino-ethanol,QBILBVYKWQWDQJ-UHFFFAOYSA-N,OCCNc1ncnc2c1nc1ccccn12,0.0,0.0189363397658
1490,#1603,S,[4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(3*4*5*6-tetrahydro-2h-[1*4']bipyridinyl-4-yl)-methanone,ZLAKCKVFSRSENR-UHFFFAOYSA-N,O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,0.0,0.0189242642373
3385,#3735,S,3-(3*5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid dimethylamide,FEYGJZKVMASWJB-UHFFFAOYSA-N,CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0.0,0.0189219359308
2870,#3162,S,al5927,LRRAIRJIZOLGPR-UHFFFAOYSA-N,COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1,0.0,0.0189118608832
6411,#7008,S,cronidipine,CNIJVNPIIHWRRP-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cccc([N+](=O)[O-])c1,0.0,0.0189032722265
4398,#4891,S,2-chloro-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3h-imidazol-4-yl)- methoxymethyl]-nicotinonitrile,JVWHVGIRXILXMU-XMMPIXPASA-N,Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1,0.0,0.0188982635736
4830,#5330,S,(5s)-5-(2-amino-2-oxoethyl)-4-oxo-n-[(3-oxo-3*4-dihydro-2h-1*4-benzoxazin-6-yl)methyl]-3*4*5*6*7*8-hexahydro[1]benzothieno[2*3-d]pyrimidine-2-carboxamide,ITADELAVAWJACR-NSHDSACASA-N,NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21,0.0,0.0188036710024
553,#598,S,oxacillin,UWYHMGVUTGAWSP-JKIFEVAISA-N,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.01878079772
4014,#4436,S,clevidipine,KPBZROQVTHLCDU-UHFFFAOYSA-N,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,0.0,0.0187741145492
4602,#5099,S,4-(3-amino-1h-indazol-5-yl)-n-tert-butylbenzenesulfonamide,KFJCXIOVAGJCKB-UHFFFAOYSA-N,CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1,0.0,0.0187661796808
3951,#4369,S,amineptine,ONNOFKFOZAJDHT-UHFFFAOYSA-N,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,0.0,0.01875522919
5238,#5758,S,1s*3as*8as-trimethyl-1-oxido-1*2*3*3a*8*8a-hexahydropyrrolo[2*3-b]indol-5-yl 2-ethylphenylcarbamate,MVHRCJQCKYPDRL-HOKHCIIBSA-N,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@+](C)([O-])[C@@H]1N2C,0.0,0.0187543481588
5824,#6357,S,methyl 3-chloro-2-{3-[(2*5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4*6-dihydroxybenzoate,GUVWEHNRWHNDRF-UHFFFAOYSA-N,COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O,0.0,0.0187516510487
5177,#5696,S,4-amino-2-trifluoromethyl-5-hydroxymethylpyrimidine pyrophosphate,UKNJCTHTCAKKNG-UHFFFAOYSA-N,Nc1nc(C(F)(F)F)ncc1CO[P@](=O)(O)OP(=O)(O)O,0.0,0.0187316685915
6517,#7155,S,rupatadine,WUZYKBABMWJHDL-UHFFFAOYSA-N,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,0.0,0.0187252312899
1835,#1989,S,sr11254,RNZIUDLOJHVHLZ-UHFFFAOYSA-N,CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,0.0,0.0187138020992
2533,#2774,S,myo-inositol,CDAISMWEOUEBRE-CDRYSYESSA-N,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0186743978411
5319,#5843,S,(3as*4r*9br)-4-(4-hydroxyphenyl)-1*2*3*3a*4*9b-hexahydrocyclopenta[c]chromen-8-ol,XIESSJVMWNJCGZ-VKJFTORMSA-N,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1,0.0,0.0186697151512
3950,#4368,S,maraviroc,GSNHKUDZZFZSJB-QYOOZWMWSA-N,Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0.0,0.0186656154692
5249,#5769,S,(2r)-2-(4-chlorophenyl)-2-[4-(1h-pyrazol-4-yl)phenyl]ethanamine,HWVGILTYGZFGLR-QGZVFWFLSA-N,NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.0,0.018654493615
4414,#4908,S,2-chloro-n-(3-cyano-5*6-dihydro-4h-cyclopenta[b]thiophen-2-yl)-5-diethylsulfamoyl-benzamide,MZCDQILVXXIMEV-UHFFFAOYSA-N,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1,0.0,0.0186455920339
4940,#5447,S,(6r)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3*6-dimethyl-5*6-dihydropyrimidin-4(3h)-one,VDFBMQAUECXNKR-OAQYLSRUSA-N,COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1,0.0,0.0186397451907
1309,#1405,S,pipotiazine,JOMHSQGEWSNUKU-UHFFFAOYSA-N,CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0.0,0.018633665517
5775,#6306,S,para-nitrobenzyl glutaryl glycinic acid,UCFVFUIGNWHAJJ-UHFFFAOYSA-N,O=C(O)CNC(=O)CCCC(=O)NCc1ccc([N+](=O)[O-])cc1,0.0,0.0186245068908
1927,#2091,S,(1n)-4-n-butoxyphenylsulfonyl-(2r)-n-hydroxycarboxamido-(4s)-methanesulfonylamino-pyrrolidine,ULDXUWXTVRRUND-SWLSCSKDSA-N,CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1,0.0,0.0185847505927
3948,#4366,S,methaqualone,JEYCTXHKTXCGPB-UHFFFAOYSA-N,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,0.0,0.0185688417405
5732,#6263,S,8-bromo-4-(2-chlorophenyl)-n-(2-hydroxyethyl)-6-methyl-1*3-dioxo-1*2*3*6-tetrahydropyrrolo[3*4-e]indole-7-carboxamide,XUAHLMVOYLUYSB-UHFFFAOYSA-N,Cn1c(C(=O)NCCO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0,0.0185663606972
3993,#4413,S,edotecarin,QMVPQBFHUJZJCS-NTKFZFFISA-N,O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO,0.0,0.0185307431966
3428,#3786,S,pteroic acid,JOAQINSXLLMRCV-UHFFFAOYSA-N,Nc1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1,0.0,0.018519802019
6177,#6732,S,perampanel,PRMWGUBFXWROHD-UHFFFAOYSA-N,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,0.0,0.0185163579881
4177,#4639,S,simeprevir,JTZZSQYMACOLNN-JMSVMWJJSA-N,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,0.0,0.0185118857771
4883,#5384,S,n*n'-[biphenyl-4*4'-diyldi(2r)propane-2*1-diyl]dimethanesulfonamide,ZESUARCHWPARIF-HOTGVXAUSA-N,C[C@@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1,0.0,0.0185064040124
759,#813,S,mesoridazine,SLVMESMUVMCQIY-UHFFFAOYSA-N,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0.0,0.0184735879302
2917,#3211,S,oxyphenbutazone,HFHZKZSRXITVMK-UHFFFAOYSA-N,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0.0,0.0184729006141
6280,#6843,S,benfluorex,CJAVTWRYCDNHSM-UHFFFAOYSA-N,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0.0,0.0184651203454
5529,#6055,S,1-[4-(4-chlorobenzyl)-1-(7h-pyrrolo[2*3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine,KCWPSUKJCKZEAO-UHFFFAOYSA-N,NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0,0.018463794142
5430,#5955,S,4-(6-hydroxy-1h-indazol-3-yl)benzene-1*3-diol,WLDZDEMGKFWJNR-UHFFFAOYSA-N,Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1,0.0,0.0184611082077
2900,#3193,S,1-o-octyl-2-heptylphosphonyl-sn-glycero-3-phosphoethanolamine,RCCNUBYROFOKAU-FQEVSTJZSA-N,CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCN)O[P@](=O)(O)CCCCCCC,0.0,0.0184561219066
6130,#6681,S,chloropyramine,ICKFFNBDFNZJSX-UHFFFAOYSA-N,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0.0,0.0184540022165
112,#124,S,methyclothiazide,CESYKOGBSMNBPD-UHFFFAOYSA-N,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.0,0.0184430107474
4773,#5273,S,5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid,NUFNQYOELLVIPL-UHFFFAOYSA-N,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0184401273727
2267,#2470,S,diundecyl phosphatidyl choline,IJFVSSZAOYLHEE-PMERELPUSA-O,CCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,0.0,0.0184123571962
5222,#5742,S,(4r*5r)-5-amino-1-[2-(1*3-benzodioxol-5-yl)ethyl]-4-(2*4*5-trifluorophenyl)piperidin-2-one,DIRIFWIKLRTNMB-DYVFJYSZSA-N,N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0,0.0184027198702
4450,#4944,S,(3r)-3-[(1*2*3*4-tetrahydroisoquinolin-7-yloxy)methyl]-2*3-dihydrothieno[2*3-f][1*4]oxazepin-5-amine,UDFXWCLBONUMNA-CYBMUJFWSA-N,N=C1N[C@H](COc2ccc3c(c2)CNCC3)COc2ccsc21,0.0,0.018388485536
401,#433,S,adinazolam,GJSLOMWRLALDCT-UHFFFAOYSA-N,CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.0,0.0183790549636
2932,#3226,S,s-benzyl-glutathione,XYJWEQWNNKNSFU-QWHCGFSZSA-N,N[C@@H](CCC(=O)N[C@H](CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0183585416526
1339,#1436,S,4-hydroxybenzoyl coenzyme a,LTVXPVBFJBTNIJ-TYHXJLICSA-N,CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1,0.0,0.0183532182127
176,#190,S,dapiprazole,RFWZESUMWJKKRN-UHFFFAOYSA-N,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,0.0,0.0183441601694
1943,#2109,S,d-threo-neopterin,BMQYVXCPAOLZOK-INEUFUBQSA-N,Nc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1,0.0,0.0183303616941
3431,#3789,S,matairesinol,MATGKVZWFZHCLI-LSDHHAIUSA-N,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O,0.0,0.0183213222772
1384,#1485,S,l-alfa-lysophosphatidylcholine* lauroyl,BWKILASWCLJPBO-IBGZPJMESA-O,CCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C,0.0,0.0182870738208
6361,#6957,S,phenaridine,ODPKHHGQKIYCTJ-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CC(C)N(CCc2ccccc2)CC1C,0.0,0.0182466618717
3862,#4270,S,1*6-di-o-phosphono-d-mannitol,WOYYTQHMNDWRCW-KVTDHHQDSA-N,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0182218626142
2254,#2457,S,1*6-di-o-phosphono-d-allitol,WOYYTQHMNDWRCW-ZXXMMSQZSA-N,O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0182218626142
1396,#1499,S,analogue of indinavir drug,MJIRDPUZGGHJMX-FUAXDPDKSA-N,C[C@H](c1ccccc1)[C@@H](C[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0,0.0182053353637
2089,#2268,S,sp4160,VCXMTWSYQSVWRK-AREMUKBSSA-N,CC(=O)Nc1ccc(COc2ccc(-c3cc(C4CCN(C(=O)CNC(=O)[C@@H](CC(C)C)NC(=N)N)CC4)n(C)n3)c(Cl)c2Cl)cc1,0.0,0.0181714016944
3788,#4190,S,4-{3-chloro-4-[3-(2*4-dichloro-benzoyl)-ureido]-phenoxy}-butyric acid,FYQVFMLCZJZZEM-UHFFFAOYSA-N,O=C(O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,0.0181708354503
6125,#6676,S,azidocillin,ODFHGIPNGIAMDK-NJBDSQKTSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0181447453797
6353,#6949,S,3-allylfentanyl,BZXKQFFMDLTPJL-LADGPHEKSA-N,C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(C(=O)CC)c1ccccc1,0.0,0.0181051418185
5306,#5830,S,n-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide,OGRPZMQLAVBWPV-UHFFFAOYSA-N,O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0,0.0180967170745
2033,#2205,S,4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-n-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine,CJSSYVIHFXDFFC-UHFFFAOYSA-N,CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1,0.0,0.01809312962
2427,#2654,S,4-(5-bromo-2-oxo-2h-indol-3-ylazo)-benzenesulfonamide,BWTHJLODYBOEIY-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(/N=N/C2=c3cc(Br)ccc3=NC2=O)cc1,0.0,0.0180879998952
5562,#6088,S,4-(4-propoxy-1h-pyrrolo[2*3-b]pyridin-3-yl)pyrimidin-2-amine,ZHMRPXZRUZLCNL-UHFFFAOYSA-N,CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12,0.0,0.0180786065757
5829,#6362,S,3-(4-fluorophenyl)-5-phenyl-4h-1*2*4-triazole,KMGPJKOKSYGMJD-UHFFFAOYSA-N,Fc1ccc(-c2nnc(-c3ccccc3)[nH]2)cc1,0.0,0.0180568862706
4650,#5148,S,n-(7-carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide,NNGZRCYXFBHMRM-UHFFFAOYSA-N,Cc1c(O)cccc1C(=O)Nc1cccc2ccc(C(=N)N)cc12,0.0,0.018048716709
464,#500,S,amodiaquine,OVCDSSHSILBFBN-UHFFFAOYSA-N,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0.0,0.0180434864014
1297,#1393,S,propericiazine,LUALIOATIOESLM-UHFFFAOYSA-N,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,0.0,0.018019605428
2356,#2572,S,2'*3'-dehydro-2'*3'-deoxy-thymidine 5'-triphosphate,ODSQODTUNULBHF-JGVFFNPUSA-N,Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0180189721286
5932,#6473,S,s-[2-({n-[(2s)-2-hydroxy-3*3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate,KGMBPSVUBJAAEN-OAHLLOKOSA-N,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)O,0.0,0.0180135015398
1468,#1580,S,pyridoxyl-glutamic acid-5'-monophosphate,JMRKOGDJNHPMHS-SNVBAGLBSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1O,0.0,0.0179818477482
4403,#4896,S,5-(5-chloro-2*4-dihydroxyphenyl)-n-ethyl-4-piperazin-1-yl-1h-pyrazole-3-carboxamide,SORAKBHHTGVZCS-UHFFFAOYSA-N,CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1N1CCNCC1,0.0,0.01798116602
6501,#7138,S,lesinurad,FGQFOYHRJSUHMR-UHFFFAOYSA-N,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,0.0,0.0179758034647
2791,#3069,S,delta-(l-alpha-aminoadipoyl)-l-cysteinyl-d-vinylglycine,JJJCGQKXGIRXKN-DJLDLDEBSA-N,C=C[C@@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O,0.0,0.0179715622216
298,#319,S,cefpiramide,PWAUCHMQEXVFJR-PMAPCBKXSA-N,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1,0.0,0.0179577562958
4587,#5084,S,methyl (1r*2s)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate,HJWMYFBKJRVWJY-YKSBVNFPSA-N,COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO,0.0,0.0179516524076
493,#532,S,dyclonine,BZEWSEKUUPWQDQ-UHFFFAOYSA-N,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,0.0,0.0179509539157
4072,#4507,S,ibudilast,ZJVFLBOZORBYFE-UHFFFAOYSA-N,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,0.0,0.017917772755
2759,#3028,S,5-chloro-1h-indole-2-carboxylic acid [1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1yl)-2-oxoethyl]amide,YDCGVASFVACWKF-NRFANRHFSA-N,O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.0179177131504
4332,#4825,S,n-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol,MACLRJNEKXUAJK-YDLSIGKMSA-N,C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O,0.0,0.017908193171
2829,#3114,S,trans-6-(2-phenylcyclopropyl)-naphthalene-2-carboxamidine,NQRIWXVAIWPBEM-OALUTQOASA-N,N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1,0.0,0.0178911425173
4927,#5433,S,n-({(3r*4r)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-n-(2-methylpropyl)benzenesulfonamide,DGURGFSAQIBQCO-FGZHOGPDSA-N,CC(C)CN(C[C@H]1CNC[C@@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1,0.0,0.0178873557597
1513,#1628,S,isopropyl beta-d-thiogalactopyranoside,BPHPUYQFMNQIOC-NXRLNHOXSA-N,CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0178727116436
2705,#2968,S,guanosine-3'-monophosphate,ZDPUTNZENXVHJC-FULWYAMNSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,0.0,0.0178699567914
1644,#1774,S,8-oxo-2'-deoxy-guanosine-5'-monophosphate,AQIVLFLYHYFRKU-MROZADKFSA-N,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0178699567914
1599,#1724,S,guanosine-5'-monophosphate,RQFCJASXJCIDSX-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0178699567914
1569,#1691,S,guanosine-2'-monophosphate,WTIFIAZWCCBCGE-BZKDHIKHSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1,0.0,0.0178699567914
1894,#2055,S,2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-imino]-5-phosphono-pent-3-enoic acid,VKWJKURKEYQKKW-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(C/N=C(/C=C/CP(=O)(O)O)C(=O)O)c1O,0.0,0.0178684256971
5494,#6020,S,3-pyridin-4-yl-1h-indazole,MSRXUUDVRNWSTN-UHFFFAOYSA-N,c1ccc2c(-c3ccncc3)n[nH]c2c1,0.0,0.017850568518
1926,#2090,S,1*10-phenanthroline,DGEZNRSVGBDHLK-UHFFFAOYSA-N,c1cnc2c(c1)ccc1cccnc12,0.0,0.017850568518
1316,#1412,S,etoricoxib,MNJVRJDLRVPLFE-UHFFFAOYSA-N,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.0,0.0178505200893
1838,#1992,S,platelet activating factor,HVAUUPRFYPCOCA-AREMUKBSSA-O,CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(C)=O,0.0,0.0178493726999
3610,#3994,S,alpha-methyl-n-acetyl-d-glucosamine,ZEVOCXOZYFLVKN-LJASKYJCSA-N,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O,0.0,0.0178469158709
1932,#2096,S,2*5-dimethylpyrimidin-4-amine,UXKNAXNFIYFMIB-UHFFFAOYSA-N,Cc1ncc(C)c(N)n1,0.0,0.0178380087018
2197,#2393,S,s-{2-[amino(dihydroxy)-lambda~4~-sulfanyl]ethyl}-d-cysteine,YTCWCYHVPRUAOX-BYPYZUCNSA-N,N[C@@H](CSCCS(N)(O)O)C(=O)O,0.0,0.0178139153868
5036,#5547,S,1-{[(3r)-3-methyl-4-({4-[(1s)-2*2*2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide,YJFULAYRAKPBCY-DYVFJYSZSA-N,C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1,0.0,0.017801579088
3795,#4198,S,biotinol-5-amp,KBOGUFFJCBPJEH-SQGSUPJISA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O,0.0,0.0177799984813
764,#818,S,salmeterol,GIIZNNXWQWCKIB-UHFFFAOYSA-N,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,0.0,0.0177721977234
5411,#5936,S,n~2~-(biphenyl-4-ylsulfonyl)-n-hydroxy-n~2~-(2-hydroxyethyl)glycinamide,QQDWEVONJRXVDB-UHFFFAOYSA-N,O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO,0.0,0.0177684109658
2023,#2195,S,(s)-4-bromo-3-hydroxy-3-methylbutyl diphosphate,YKAYCWPQDPILSA-RXMQYKEDSA-N,C[C@](O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0177647080272
5012,#5522,S,2*3*6a*7*8*9-hexahydro-11h-[1*4]dioxino[2*3-g]pyrrolo[2*1-b][1*3]benzoxazin-11-one,RQEPVMAYUINZRE-GFCCVEGCSA-N,O=C1c2cc3c(cc2O[C@@H]2CCCN12)OCCO3,0.0,0.0177597664297
6003,#6547,S,4-hydroxy-7-methoxy-3-(1-phenyl-propyl)-chromen-2-one,CCPGCKQLIHGSCJ-AWEZNQCLSA-N,CC[C@@H](c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O,0.0,0.017734464258
4915,#5420,S,bromamphenicol,UWOHGNMWBGIRAQ-RKDXNWHRSA-N,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Br)Br,0.0,0.0177141483873
1392,#1494,S,2-propenyl-n-acetyl-neuramic acid,IUGVDRFIVSPVGO-VEWLJJDFSA-N,C=CC[C@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1,0.0,0.0176797490567
1189,#1278,S,dioxaphetyl butyrate,LQGIXNQCOXNCRP-UHFFFAOYSA-N,CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0.0,0.017671527341
2471,#2703,S,4-(2-thienyl)-1-(4-methylbenzyl)-1h-imidazole,UMOFOLLUKPBVQG-UHFFFAOYSA-N,Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1,0.0,0.0176494400948
4431,#4925,S,2-hydroxy-5-{[(1e)-2-phenylethylidene]amino}-l-tyrosine,BSKROLLIUIDPDT-ZDUSSCGKSA-N,N[C@@H](Cc1cc(/N=C/Cc2ccccc2)c(O)cc1O)C(=O)O,0.0,0.017620081082
986,#1056,S,rescinnamine,SZLZWPPUNLXJEA-LAFLMMDJSA-N,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,0.017610475421
5723,#6254,S,4-[4-(4-methoxyphenyl)-5-methyl-1h-pyrazol-3-yl]benzene-1*3-diol,GSBFARPNIZUMHA-UHFFFAOYSA-N,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,0.0,0.0176006630063
5554,#6080,S,5-chloro-n-((1r*2s)-2-(4-(2-oxopyridin-1(2h)-yl)benzamido) cyclopentyl)thiophene-2-carboxamide,QCPYHSAHOYXXQK-DLBZAZTESA-N,O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,0.0,0.0176005139947
4154,#4612,S,rufinamide,POGQSBRIGCQNEG-UHFFFAOYSA-N,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.0,0.017596796155
6462,#7067,S,metralindole,GVXBHSBKKJRBMS-UHFFFAOYSA-N,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,0.0,0.017590623349
4843,#5344,S,1-biphenyl-2-ylmethanamine,YHXKXVFQHWJYOD-UHFFFAOYSA-N,NCc1ccccc1-c1ccccc1,0.0,0.017589090392
2072,#2248,S,aminodi(ethyloxy)ethylaminocarbonylbenzenesulfonamide,QGGYVKRXFQLYQD-UHFFFAOYSA-N,NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1,0.0,0.0175531841815
4297,#4789,S,1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3*4'-piperidin]-5-yl]methanamine,RQWYWHUKHYFIPB-UHFFFAOYSA-N,NCc1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3)CC1)CO2,0.0,0.0175531432033
5683,#6213,S,(2-amino-1*3-oxazol-5-yl)-(3-bromophenyl)methanone,YDCMMVTWXORJGO-UHFFFAOYSA-N,Nc1ncc(C(=O)c2cccc(Br)c2)o1,0.0,0.0175291895866
6054,#6602,S,5-(5-(6-chloro-4-(4*5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole,FCSKOFQQCWLGMV-UHFFFAOYSA-N,Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1,0.0,0.0175279732794
1444,#1552,S,2*6-dihydroanthra/1*9-cd/pyrazol-6-one,ACPOUJIDANTYHO-UHFFFAOYSA-N,O=C1c2ccccc2-c2n[nH]c3cccc1c23,0.0,0.0175237618387
6282,#6845,S,aliskiren,UXOWGYHJODZGMF-QORCZRPOSA-N,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0.0,0.017460456118
942,#1007,S,proguanil,SSOLNOMRVKKSON-UHFFFAOYSA-N,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,0.0,0.0174562931061
6218,#6780,S,indalpine,SADQVAVFGNTEOD-UHFFFAOYSA-N,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,0.0,0.0174493994564
6272,#6835,S,captodiame,IZLPZXSZLLELBJ-UHFFFAOYSA-N,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1,0.0,0.0174445044249
828,#890,S,metyrapone,FJLBFSROUSIWMA-UHFFFAOYSA-N,CC(C)(C(=O)c1cccnc1)c1cccnc1,0.0,0.0174416266382
4360,#4853,S,naphthalene-1*2*4*5*7-pentol,IISYZEMBGRNYTH-UHFFFAOYSA-N,Oc1cc(O)c2c(O)cc(O)c(O)c2c1,0.0,0.0174308270216
273,#294,S,alprazolam,VREFGVBLTWBCJP-UHFFFAOYSA-N,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.0,0.0174200255424
3362,#3710,S,berberine,YBHILYKTIRIUTE-UHFFFAOYSA-N,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0.0,0.0174158792943
3703,#4100,S,2*6-diamino-8-(1h-imidazol-2-ylsulfanylmethyl)-3h-quinazoline-4-one,CEWKWXPCQGWWBM-UHFFFAOYSA-N,Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1,0.0,0.0174103397876
5061,#5572,S,(3r*4s)-1-[(4-amino-5h-pyrrolo[3*2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol,DIGGNILBPCEZIV-CVEARBPZSA-N,Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@@H](O)C3)c[nH]c12,0.0,0.0174038074911
4720,#5219,S,n~3~-(3-pyridin-3-ylbenzyl)pyridine-2*3-diamine,NQSBHBFOOVYRNM-UHFFFAOYSA-N,Nc1ncccc1NCc1cccc(-c2cccnc2)c1,0.0,0.0174028370529
6362,#6958,S,r-30490,GARXJOUQUSNOGK-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccccc2)CC1,0.0,0.0173821784556
4698,#5197,S,1-{[n-(1-imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene,DWJNPCRXBNWCJC-UHFFFAOYSA-N,N=C(N)NC(=N)SCc1cccc(C(F)(F)F)c1,0.0,0.0173796713352
2450,#2681,S,glutathione sulfonic acid,QGWRMTHFAZVWAM-NTSWFWBYSA-N,N[C@@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O,0.0,0.0173750687391
880,#943,S,cefditoren,KMIPKYQIOVAHOP-CXAGYDPISA-N,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,0.0,0.0173737108707
4721,#5220,S,(3r)-4*4-difluoro-3-[(4-methoxyphenyl)sulfonyl]butanoic acid,OBQLOVWIRUXBAW-SECBINFHSA-N,COc1ccc(S(=O)(=O)[C@H](CC(=O)O)C(F)F)cc1,0.0,0.0173115935177
5945,#6486,S,n-[(4-methoxyphenyl)sulfonyl]-d-alanine,XTCIPBHRVYICGT-SSDOTTSWSA-N,COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1,0.0,0.017283288762
1310,#1406,S,thioproperazine,VZYCZNZBPPHOFY-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,0.0172486845404
315,#337,S,lansoprazole,MJIHNNLFOKEZEW-UHFFFAOYSA-N,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0.0,0.0172201432288
1590,#1713,S,cytidine-3'-monophosphate,UOOOPKANIPLQPU-VXUIKNBNSA-N,Nc1ccn([C@@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,0.0,0.0172080509365
6375,#6971,S,tandamine,BRPOADLGOFPKKJ-UHFFFAOYSA-N,CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C,0.0,0.0172007549554
1722,#1858,S,6-methylpurine,SYMHUEFSSMBHJA-UHFFFAOYSA-N,Cc1ncnc2nc[nH]c12,0.0,0.0171555262059
3128,#3436,S,pseudouridine-5'-monophosphate,MOBMOJGXNHLLIR-YTLHQDLWSA-N,O=c1[nH]cc([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.017152633518
3467,#3830,S,5-methyluridine 5'-monophosphate,IGWHDMPTQKSDTL-XZMZPDFPSA-N,Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,0.0,0.017152633518
3000,#3304,S,uridine-5'-monophosphate,DJJCXFVJDGTHFX-ZAKLUEHWSA-N,O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.017152633518
1983,#2150,S,4-(aminosulfonyl)-n-[(4-fluorophenyl)methyl]-benzamide,IXDVPACDZDRCTN-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,0.0,0.0171444509178
5346,#5870,S,1-(4-cyano-phenyl)-3-[2-(2*6-dichloro-phenyl)-1-imino-ethyl]-thiourea,NWKJBFSBEAMDBE-UHFFFAOYSA-N,N#Cc1ccc(NC(=S)NC(=N)Cc2c(Cl)cccc2Cl)cc1,0.0,0.0171324182302
228,#245,S,buclizine,MOYGZHXDRJNJEP-UHFFFAOYSA-N,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,0.0,0.0171172413975
5858,#6392,S,5-(3*5-dichlorophenyl)thio-4-isopropyl-1-(pyridin-4-yl-methyl)-1h-imidazol-2-yl-methyl carbamate,YQXCVAGCMNFUMQ-UHFFFAOYSA-N,CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1,0.0,0.017090683803
3055,#3361,S,4-(1h-imidazol-4-yl)-3-(5-ethyl-2*4-dihydroxy-phenyl)-1h-pyrazole,ATORUNMAUREKMH-UHFFFAOYSA-N,CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O,0.0,0.017050806433
3005,#3310,S,1-hexadecanosulfonyl-o-l-serine,NKAIXQDVYXAWPS-SFHVURJKSA-N,CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@H](N)C(=O)O,0.0,0.0170476101339
103,#114,S,glimepiride,WIGIZIANZCJQQY-UHFFFAOYSA-N,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0.0,0.0170421861112
5742,#6273,S,pcnotaxime group,ZRDXEERHKBZJMY-GXSJLCMTSA-N,C=C1CS[C@H]([C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)O)N=C1C(=O)O,0.0,0.0170326419175
3896,#4307,S,1-guanidino-4-(n-phenylmethanesulfonyl-l-leucyl-l-prolylamino)butane,DSVCYWOHJLRGMK-PMACEKPBSA-N,CC(C)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(=N)N,0.0,0.0170306786895
4947,#5454,S,n-[(2r*3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2*3*6-trimethylbenzenesulfonamide,HORGTFOBJRCVMO-ZWKOTPCHSA-N,COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2)c(C)c1C,0.0,0.0170289147645
4989,#5499,S,2-mercapto-n-[1*2*3*10-tetramethoxy-9-oxo-5*6*7*9-tetrahydro-benzo[a]heptalen-7-yl]acetamide,TYDIWMTWTXFWSY-HNNXBMFYSA-N,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CS)CC2,0.0,0.0170272476971
1244,#1335,S,flunitrazepam,PPTYJKAXVCCBDU-UHFFFAOYSA-N,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,0.0,0.0170034244657
5625,#6152,S,3*6*9*12*15-pentaoxatricosan-1-ol,MJELOWOAIAAUJT-UHFFFAOYSA-N,CCCCCCCCOCCOCCOCCOCCOCCO,0.0,0.0169781055301
1045,#1117,S,clomipramine,GDLIGKIOYRNHDA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0.0,0.0169735774398
1304,#1400,S,aceprometazine,XLOQNFNTQIRSOX-UHFFFAOYSA-N,CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,0.0,0.016972893849
1303,#1399,S,acepromazine,NOSIYYJFMPDDSA-UHFFFAOYSA-N,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0.0,0.016972893849
208,#225,S,olanzapine,KVWDHTXUZHCGIO-UHFFFAOYSA-N,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.0,0.0169652495533
1693,#1826,S,1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1*1*3*3-tetramethylbutyl)benzene,HEUDUECKTWTQQR-UHFFFAOYSA-N,COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1,0.0,0.0169559642673
4207,#4673,S,xylometazoline,HUCJFAOMUPXHDK-UHFFFAOYSA-N,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0.0,0.0169523004442
5142,#5658,S,4-(1r*3as*4r*8as*8br)-[1-difluoromethyl-2-(4-fluorobenzyl)-3-oxodecahydropyrrolo[3*4-a]pyrrolizin-4-yl]benzamidine,VPNYXOTTXAXSIH-SXYSDOLCSA-N,NC(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,0.0,0.0169367399067
1126,#1214,S,salsalate,WVYADZUPLLSGPU-UHFFFAOYSA-N,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0.0,0.0169067233801
3038,#3343,S,3*9-dimethyladenine,YXTNRNJPEDJTNF-UHFFFAOYSA-O,Cn1cnc2c(N)nc[n+](C)c21,0.0,0.0168784298003
4323,#4816,S,n*n-dimethyl-4-(4-phenyl-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide,OPBUUQBZKJSWTN-UHFFFAOYSA-N,CN(C)C(=O)c1cc(-c2n[nH]cc2-c2ccccc2)c[nH]1,0.0,0.0168452765793
1831,#1985,S,trifluoro-thiamin phosphate,ZIBIECXVPMYJCV-UHFFFAOYSA-O,Cc1c(CCOP(=O)(O)O)sc[n+]1Cc1cnc(C(F)(F)F)nc1N,0.0,0.0168190393597
2894,#3187,S,n-{1-[5-(1-carbamoyl-2-mercapto-ethylcarbamoyl)-pentylcarbamoyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-3-{2-[4-(difluoro-phosphono-methyl)-phenyl]-acetylamino}-succinamic acid,JNKZDIBIDJQPGC-WXFUMESZSA-N,NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1,0.0,0.0168180856854
1931,#2095,S,2-(2-hydroxy-1*1-dihydroxymethyl-ethylamino)-ethanesulfonic acid,JOCBASBOOFNAJA-UHFFFAOYSA-N,O=S(=O)(O)CCNC(CO)(CO)CO,0.0,0.0168179590255
4604,#5101,S,n-cyclopropyl-4-pyrazolo[1*5-b]pyridazin-3-ylpyrimidin-2-amine,CAGHIASAHLPQMS-UHFFFAOYSA-N,c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1,0.0,0.0168166104704
3506,#3872,S,(s)-5-(4-benzyloxy-phenyl)-4-(7-phenyl-heptanoylamino)-pentanoic acid,KWLUIYFCMHKLKY-MUUNZHRXSA-N,O=C(O)CC[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,0.0,0.016813583672
4987,#5497,S,3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate,ITYCDQJBLCTIID-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1,0.0,0.0168121568859
1238,#1329,S,4-bromo-2*5-dimethoxyphenethylamine,YMHOBZXQZVXHBM-UHFFFAOYSA-N,COc1cc(CCN)c(OC)cc1Br,0.0,0.016810329631
5534,#6060,S,3-chloro-5-[2-chloro-5-(1h-indazol-3-ylmethoxy)phenoxy]benzonitrile,WHCLIFOVZDANCU-UHFFFAOYSA-N,N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)c1,0.0,0.0168002285063
1183,#1272,S,ethylmethylthiambutene,MORSAEFGQPDBKM-UHFFFAOYSA-N,CCN(C)C(C)C=C(c1cccs1)c1cccs1,0.0,0.0167693253607
6101,#6651,S,n-(3-methylbut-2-en-1-yl)-9h-purin-6-amine,HYVABZIGRDEKCD-UHFFFAOYSA-N,CC(C)=CCNc1ncnc2[nH]cnc12,0.0,0.0167476087809
15,#24,S,adenosine monophosphate,UDMBCSSLTHHNCD-KQYNXXCUSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0167473722249
2262,#2465,S,7-alpha-d-ribofuranosyl-2-aminopurine-5'-phosphate,UDRQVOJQMHZSIM-XZMZPDFPSA-N,Nc1ncc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)n1,0.0,0.0167473722249
253,#273,S,tacrine,YLJREFDVOIBQDA-UHFFFAOYSA-N,Nc1c2c(nc3ccccc13)CCCC2,0.0,0.0167365558445
6215,#6777,S,indoramin,JXZZEXZZKAWDSP-UHFFFAOYSA-N,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0.0,0.0167295113206
2938,#3233,S,3-deoxyguanosine,OROIAVZITJBGSM-PJPYAQQDSA-N,Nc1nc2c(ncn2[C@H]2O[C@H](CO)C[C@@H]2O)c(=O)[nH]1,0.0,0.0167267415673
2332,#2545,S,guanosine,NYHBQMYGNKIUIF-UUOKFMHZSA-N,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0167267415673
4753,#5253,S,n-[2-(4-amino-5*8-difluoro-1*2-dihydroquinazolin-2-yl)ethyl]-3-furamide,BOAUWUUBSXECNL-LLVKDONJSA-N,N=C1N[C@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21,0.0,0.0167241469026
2901,#3194,S,spermidine,ATHGHQPFGPMSJY-UHFFFAOYSA-N,NCCCCNCCCN,0.0,0.0166980475187
4331,#4824,S,3-[({(1e)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid,NBNFAYOWJREHBN-UHFFFAOYSA-N,O=C(O)CCO/N=C/c1ccccc1C(F)(F)F,0.0,0.0166946724057
3251,#3586,S,morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide,MWTQNXVXPLTHJB-YADHBBJMSA-N,O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1,0.0,0.0166919808835
2484,#2717,S,7-methoxy-8-[1-(methylsulfonyl)-1h-pyrazol-4-yl]naphthalene-2-carboximidamide,KQUXAFOLFXHVQN-UHFFFAOYSA-N,COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1,0.0,0.0166539791971
5711,#6242,S,4-chloro-n-(3-methoxypropyl)-n-[(3s)-1-(2-phenylethyl)piperidin-3-yl]benzamide,OOUGHDJEJNMXSV-QHCPKHFHSA-N,COCCCN(C(=O)c1ccc(Cl)cc1)[C@H]1CCCN(CCc2ccccc2)C1,0.0,0.0166506841779
5797,#6330,S,8-benzo[1*3]dioxol-*5-ylmethyl-9-butyl-9h-,JCDXXNIRWRRGBX-UHFFFAOYSA-N,CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)ncnc21,0.0,0.0166484117508
5907,#6445,S,5'-acetyl-4-{[(2*4-dimethylphenyl)sulfonyl]amino}-2*2'-bithiophene-5-carboxylic acid,CMHHNHDPPWDNAH-UHFFFAOYSA-N,CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)s1,0.0,0.0166316740215
3702,#4099,S,3'-azido-3'-deoxythymidine-5'-diphosphate,QOYVAFWJURKBJG-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0166194122285
5018,#5529,S,6-(3*4-dihydroxybenzyl)-3-ethyl-1-(2*4*6-trichlorophenyl)-1h-pyrazolo[3*4-d]pyrimidin-4(5h)-one,OPRAIFVPXXVXDL-UHFFFAOYSA-N,CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12,0.0,0.0166056863964
5482,#6007,S,2*6-dimethyl-4-[(e)-2-phenylethenyl]phenol,PAHKYLUYTGBFNW-UHFFFAOYSA-N,Cc1cc(/C=C/c2ccccc2)cc(C)c1O,0.0,0.0165896303952
6158,#6709,S,temocapril,FIQOFIRCTOWDOW-BJLQDIEVSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,0.0,0.0165812149644
4262,#4747,S,lodoxamide,RVGLGHVJXCETIO-UHFFFAOYSA-N,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,0.0,0.0165665186942
4817,#5317,S,n-(1-benzyl-3*3*3-trifluoro-2*2-dihydroxy-propyl)-acetamide,NETPVFJEHOGNPJ-JTQLQIEISA-N,CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F,0.0,0.0165422968566
47,#56,S,vitamin e,GVJHHUAWPYXKBD-IEOSBIPESA-N,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0165314637125
4083,#4522,S,mn-305,MEEQBDCQPIZMLY-HNNXBMFYSA-N,c1ccc2c(c1)OC[C@H](CNCCCOc1ccc3c(c1)OCO3)O2,0.0,0.0165260527283
311,#333,S,teniposide,NRUKOCRGYNPUPR-QBPJDGROSA-N,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,0.0,0.0165087170899
2804,#3085,S,tazobactam trans-enamine intermediate,OTGPWYNMEILGRB-WPRPVWTQSA-O,C[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S+](=O)=O,0.0,0.0165083464235
4144,#4601,S,sertindole,GZKLJWGUPQBVJQ-UHFFFAOYSA-N,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,0.0,0.0165023468435
891,#954,S,etidronic acid,DBVJJBKOTRCVKF-UHFFFAOYSA-N,CC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.0164812244475
6350,#6946,S,etizolam,VMZUTJCNQWMAGF-UHFFFAOYSA-N,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,0.0,0.0164756607264
5933,#6474,S,s-[2-({n-[(2s)-2-hydroxy-3*3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate,JIQRMRIKUIPMRV-QGZVFWFLSA-N,CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)O,0.0,0.0164632722735
2037,#2209,S,9-(4-hydroxybutyl)-n2-phenylguanine,JHBXNPBKSPYOFT-UHFFFAOYSA-N,O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO,0.0,0.0164328161627
6306,#6871,S,palbociclib,AHJRHEGDXFFMBM-UHFFFAOYSA-N,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,0.0,0.0164231397212
3545,#3917,S,inosine,UGQMRVRMYYASKQ-KQYNXXCUSA-N,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0164128597826
5987,#6530,S,trw3-(2-amino-3-hydroxy-propyl)-6-(n'-cyclohexyl-hydrazino)octahydro-indol-7-ol,PSUOZWHAKZSNOB-LBPRGKRZSA-N,N[C@H](C=O)Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12,0.0,0.016402663663
3879,#4288,S,purvalanol a,PMXCMJLOPOFPBT-HNNXBMFYSA-N,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,0.0,0.0163902509958
3312,#3655,S,beta-dadf* msa* multisubstrate adduct inhibitor,XRZABKCMPVBQFX-MPDQZRQYSA-N,NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,0.0,0.0163843948394
118,#130,S,nevirapine,NQDJXKOVJZTUJA-UHFFFAOYSA-N,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0.0,0.0163741391152
1702,#1836,S,4-(2*4-dimethyl-thiazol-5-yl)-pyrimidin-2-ylamine,CTFDMGIBHFQWKB-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccnc(N)n2)s1,0.0,0.0163725260645
6096,#6645,S,o-(((1r)-((n-phenylmethoxycarbonyl-l-alanyl)amino)ethyl)hydroxyphosphono)-l-benzylacetic acid,UPJNMOBJDSFRTI-FCEWJHQRSA-N,C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0163647253066
4786,#5286,S,o-(((1r)-((n-(phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-l-phenyllactate,ICACWKLCNCPHAM-YJBOKZPZSA-N,C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0163647253066
3514,#3880,S,n-benzoyl-n'-beta-d-glucopyranosyl urea,JSBCZGSPFATCOV-JPYZYGQNSA-N,O=C(NC(=O)c1ccccc1)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0163601897657
2525,#2765,S,n-aminoethylmorpholine,RWIVICVCHVMHMU-UHFFFAOYSA-N,NCCN1CCOCC1,0.0,0.016352372244
2858,#3147,S,6-o-phosphoryl inosine monophosphate,RXRZOKQPANIEDW-FCIPNVEPSA-N,O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(OP(=O)(O)O)ncnc32)[C@H](O)[C@H]1O,0.0,0.0163425505161
539,#584,S,tizanidine,XFYDIVBRZNQMJC-UHFFFAOYSA-N,Clc1ccc2nsnc2c1NC1=NCCN1,0.0,0.0163268595934
3208,#3532,S,glycyl-l-alpha-amino-epsilon-pimelyl-d-alanine,ZMQJQOKNTYQVHO-HTQZYQBOSA-N,C[C@@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,0.0,0.0163232907653
5277,#5799,S,3-(4-hydroxyphenyl)-4*5-dihydro-5-isoxazole-acetic acid methyl ester,AIXMJTYHQHQJLU-SNVBAGLBSA-N,COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1,0.0,0.0163191333413
2805,#3086,S,3-benzylaminocarbonylphenyl-alpha-d-galactoside,FSMWGHKWKYCPKE-QTVCLEQKSA-N,O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1,0.0,0.0163173880428
4555,#5052,S,n-(4-chlorobenzyl)-n-methylbenzene-1*4-disulfonamide,IPPUTOHDQOYDIL-UHFFFAOYSA-N,CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,0.0,0.0163151081651
3215,#3540,S,1*4-dideoxy-o2-sulfo-glucuronic acid,IRTONBQROPNEJZ-UOWFLXDJSA-N,O=C(O)[C@H]1C[C@@H](O)[C@H](OS(=O)(=O)O)CO1,0.0,0.0163139440119
3249,#3583,S,1*4-dideoxy-5-dehydro-o2-sulfo-glucuronic acid,SLBOXLMLDIGNGG-NQXXGFSBSA-N,O=C(O)C1=C[C@@H](O)[C@H](OS(=O)(=O)O)CO1,0.0,0.0163139440119
1128,#1217,S,methotrimeprazine,VRQVVMDWGGWHTJ-CQSZACIVSA-N,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,0.0,0.0163020640612
6485,#7114,S,acrivastine,PWACSDKDOHSSQD-UHFFFAOYSA-N,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,0.0,0.0162864048034
2070,#2245,S,2*4*6-triaminoquinazoline,LJBWEZVYRBKOCI-UHFFFAOYSA-N,Nc1ccc2nc(N)nc(N)c2c1,0.0,0.0162832718343
11,#20,S,spermine,PFNFFQXMRSDOHW-UHFFFAOYSA-N,NCCCNCCCCNCCCN,0.0,0.0162766445428
1805,#1956,S,2*6-diamino-(s)-9-[2-(phosphonomethoxy)propyl]purine,LWEKFDHXJHJYGB-YFKPBYRVSA-N,C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O,0.0,0.0162672027946
2325,#2537,S,n-pyridoxyl-1-amino-cyclopropanecarboxylic acid-5-monophosphate,ZMHRUAWWUAOOQN-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CNC2(C(=O)O)CC2)c1O,0.0,0.0162507742643
1510,#1625,S,4-diphosphocytidyl-2-c-methyl-d-erythritol 2-phosphate,HTJXTKBIUVFUAR-GSNOWDBKSA-N,C[C@](CO)(OP(=O)(O)O)[C@@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O,0.0,0.0162247158587
3892,#4303,S,pyrithiamine pyrophosphate,ZHKSTKOYQKNDSJ-UHFFFAOYSA-O,Cc1ncc(C[n+]2cccc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,0.0161979924887
280,#301,S,rosiglitazone,YASAKCUCGLMORW-UHFFFAOYSA-N,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0.0,0.016194049269
4101,#4550,S,tlk-199,GWEJFLVSOGNLSS-WPFOTENUSA-N,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,0.0,0.0161672458053
845,#907,S,irbesartan,YOSHYTLCDANDAN-UHFFFAOYSA-N,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0,0.0161536913365
4827,#5327,S,aurovertin b,QXCOFYWOWZJFEA-NFSCLJSISA-N,CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2OC(C)=O,0.0,0.0161327961832
4199,#4662,S,flupirtine,JUUFBMODXQKSTD-UHFFFAOYSA-N,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,0.0,0.016116803512
4578,#5075,S,5-(2*6-dichlorophenyl)-2-[(2*4-difluorophenyl)sulfanyl]-6h-pyrimido[1*6-b]pyridazin-6-one,VEPKQEUBKLEPRA-UHFFFAOYSA-N,O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,0.0,0.0161050725728
5835,#6368,S,3-amino-azacyclotridecan-2-one,CQZLEYBEPASILI-NSHDSACASA-N,N[C@H]1CCCCCCCCCCNC1=O,0.0,0.0160930491984
4062,#4493,S,sofalcone,GFWRVVCDTLRWPK-UHFFFAOYSA-N,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,0.0,0.0160809122026
2574,#2822,S,cra_8696,GAVRMVQHHVMXFD-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0,0.016035804525
6377,#6973,S,etoperidone,IZBNNCFOBMGTQX-UHFFFAOYSA-N,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC,0.0,0.016021065414
500,#541,S,latanoprost,GGXICVAJURFBLW-VCDBXAJLSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1,0.0,0.0160198323429
1667,#1798,S,1*2*4-triazole-carboxamidine,CDIOIIJXUJXYPB-UHFFFAOYSA-N,N=C(N)n1cncn1,0.0,0.0160195156932
5898,#6432,S,1-[2-hydroxy-3-(4-cyclohexyl-phenoxy)-propyl]-4-(2-pyridyl)-piperazine,BZJHCQBNFUNZPJ-QFIPXVFZSA-N,O[C@H](COc1ccc(C2CCCCC2)cc1)CN1CCN(c2ccccn2)CC1,0.0,0.016008650884
5800,#6333,S,parecoxib,TZRHLKRLEZJVIJ-UHFFFAOYSA-N,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,0.0,0.0160034466535
6389,#6985,S,trimazosin,YNZXWQJZEDLQEG-UHFFFAOYSA-N,COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC,0.0,0.0159775316715
5819,#6352,S,3-chloro-5-[2-chloro-5-(1h-pyrazolo[3*4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile,SVMHTBVIPYVDIL-UHFFFAOYSA-N,N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1,0.0,0.0159689560533
1701,#1835,S,a disubstituted succinyl caprolactam hydroxymate mmp3inhibitor,JLEGVELHGVWFGG-BBWFWOEESA-N,COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O,0.0,0.0159508790821
3292,#3632,S,ribulose-5-phosphate,FNZLKVNUWIIPSJ-RFZPGFLSSA-N,O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0159413833171
5220,#5740,S,4-{[1-methyl-2*4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1*4-dihydroquinazolin-3(2h)-yl]methyl}benzoic acid,FLTYDFYSVZBKOB-UHFFFAOYSA-N,Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,0.0,0.0159383546561
3990,#4410,S,vatalanib,YCOYDOIWSSHVCK-UHFFFAOYSA-N,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,0.0,0.0159223284572
2773,#3043,S,d-myo-inositol-1*4*5-triphosphate,MMWCIQZXVOZEGG-WZWPATEWSA-N,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O,0.0,0.0159054137766
1401,#1505,S,(1s*3s*4s)-1*3*4-triphospho-myo-inositol,MMWCIQZXVOZEGG-MLQGYMEPSA-N,O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,0.0,0.0159054137766
5946,#6487,S,5-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6*7*8*9-tetrahydro-2h-2*7*9a-triaza-benzo[cd]azulene-1-thione,ZNFFMCYSMBXZQU-NSHDSACASA-N,CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C,0.0,0.0159006528556
5944,#6485,S,4-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6*7*8*9-tetrahydro-2h-2*7*9a-triaza-benzo[cd]azulene-1-thione,RCSLUNOLLUVOOG-NSHDSACASA-N,CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C,0.0,0.0159006528556
2336,#2552,S,biliverdin ix gamma chromophore,UUFLRMFQCAHBMM-UHFFFAOYSA-N,C=Cc1c(/C=C2\NC(=O)C(CCC(=O)O)=C2C)[nH]c(/C=c2\[nH]/c(=C/C3=NC(=O)C(CCC(=O)O)=C3C)c(C)c2C=C)c1C,0.0,0.0158975049853
502,#543,S,trazodone,PHLBKPHSAVXXEF-UHFFFAOYSA-N,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0.0,0.0158921182156
4434,#4928,S,n-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1r)-1-methylpropyl]amino}-1*3-thiazole-5-carboxamide,OYOUIHFZUAKCEF-LLVKDONJSA-N,CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1,0.0,0.0158907100558
510,#552,S,nilutamide,XWXYUMMDTVBTOU-UHFFFAOYSA-N,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.0,0.0158901270479
6277,#6840,S,bromhexine,OJGDCBLYJGHCIH-UHFFFAOYSA-N,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0.0,0.0158876311034
3762,#4162,S,n-methylalanyl-3-methylvalyl-4-phenoxy-n-(1*2*3*4-tetrahydronaphthalen-1-yl)prolinamide,QKPXPZYQPBWDHS-MCJAPYMPSA-N,CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,0.0,0.0158837325871
6066,#6614,S,2-[(1r)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1*3-dioxo-2*3-dihydro-1h-isoindole-5-carboxylic acid,GPOKTQCDBPECSS-MRXNPFEDSA-N,O=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0.0,0.015877591446
3283,#3620,S,mf268,UXVBAZRPAJEAHR-GASCZTMLSA-N,C[C@H]1CN(CCCCCCCCNC=O)C[C@@H](C)O1,0.0,0.0158732850105
3314,#3657,S,8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide,GRQLDCHTDNYVQI-UHFFFAOYSA-N,N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1,0.0,0.0158658456057
87,#98,S,reserpine,QEVHRUUCFGRFIF-MDEJGZGSSA-N,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,0.015864059329
4544,#5041,S,4-amino-n-[4-(benzyloxy)phenyl]butanamide,QTWBKNVNGVYTNZ-UHFFFAOYSA-N,NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1,0.0,0.0158175453544
1725,#1861,S,olomoucine,GTVPOLSIJWJJNY-UHFFFAOYSA-N,Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21,0.0,0.0158155560493
3234,#3563,S,n*o6-disulfo-glucosamine,DQTRACMFIGDHSN-RUTHBDMASA-N,O=S(=O)(O)N[C@@H]1[C@@H](O)O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H]1O,0.0,0.0157783925533
2160,#2349,S,[[n-(benzyloxycarbonyl)amino]methyl]phosphate,WUNKRZNFNIYEPN-UHFFFAOYSA-N,O=C(NCP(=O)(O)O)OCc1ccccc1,0.0,0.0157749410719
119,#131,S,oxiconazole,QRJJEGAJXVEBNE-UHFFFAOYSA-N,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,0.015769796446
4487,#4982,S,(2r*3r*4s*5r)-2-[6-amino-8-[(3*4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3*4-diol,VBJKVZXRYLCYGQ-XNIJJKJLSA-N,Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.01576869376
4095,#4541,S,talactoferrin alpha,XKVDFADVPPHGJR-CQJMVLFOSA-N,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1,0.0,0.0157593414187
3348,#3693,S,balanol,XYUFCXJZFZPEJD-PGRDOPGGSA-N,O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,0.0,0.0157557986677
217,#234,S,diltiazem,HSUGRBWQSSZJOP-RTWAWAEBSA-N,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.0,0.0157515481114
4748,#5248,S,5-methyl-2-[(phenylsulfonyl)amino]benzoic acid,HXQLTRSIZRSFTR-UHFFFAOYSA-N,Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1,0.0,0.0157443284988
5883,#6417,S,2-amino-6-(3*5-dimethylphenyl)sulfonylbenzonitrile,SWGDXLAZBZDUBR-UHFFFAOYSA-N,Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1,0.0,0.0157382767648
670,#723,S,tolazamide,OUDSBRTVNLOZBN-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0.0,0.0157255548984
2867,#3159,S,6-fluoro-2-(2'-fluoro-1*1'-biphenyl-4-yl)-3-methylquinoline-4-carboxylic acid,PHEZJEYUWHETKO-UHFFFAOYSA-N,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,0.0,0.0157178007066
2211,#2408,S,6-[n-(1-isopropyl-1*2*3*4-tetrahydro-7-isoquinolinyl)carbamyl]-2-naphthalenecarboxamidine,DARQQJKHXPXSRO-QFIPXVFZSA-N,CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,0.0,0.0157137867063
724,#778,S,triazolam,JOFWLTCLBGQGBO-UHFFFAOYSA-N,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.0,0.0157122910023
2729,#2995,S,inositol-(1*3*4*5*6)-pentakisphosphate,CTPQAXVNYGZUAJ-WPRNADSXSA-N,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,0.0,0.015705389902
2402,#2625,S,n-(4-aminobutanoyl)-s-(4-methoxybenzyl)-l-cysteinylglycine,OMOPDEZZBQHMGS-CQSZACIVSA-N,COc1ccc(CSC[C@@H](NC(=O)CCCN)C(=O)NCC(=O)O)cc1,0.0,0.0156980790198
4620,#5117,S,4'-[(1r)-1-amino-2-(2*5-difluorophenyl)ethyl]biphenyl-3-carboxamide,JYKFWUXBFJJDTP-HXUWFJFHSA-N,NC(=O)c1cccc(-c2ccc([C@H](N)Cc3cc(F)ccc3F)cc2)c1,0.0,0.0156908221543
1257,#1348,S,bromazepam,VMIYHDSEFNYJSL-UHFFFAOYSA-N,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,0.0,0.0156868603081
1901,#2062,S,ru83876,WCMLXBUNHNAMNH-FTJBHMTQSA-N,CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.0156851746142
843,#905,S,ketoconazole,XMAYWYJOQHXEEK-UHFFFAOYSA-N,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.0,0.0156824812293
5607,#6134,S,5*7-dihydroxy-2-(3*4*5-trihydroxyphenyl)-4h-chromen-4-one,ARSRJFRKVXALTF-UHFFFAOYSA-N,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.0,0.0156806111336
5286,#5808,S,1-(hydroxymethyleneamino)-8-hydroxy-octane,SJEVZMRZAJQYFZ-UHFFFAOYSA-N,OCCCCCCCCNCO,0.0,0.0156802292913
459,#495,S,chloroquine,WHTVZRBIWZFKQO-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0,0.0156752541661
4676,#5175,S,3-[(9h-fluoren-9-ylideneamino)oxy]propanoic acid,LASWLEUVWJDDBA-UHFFFAOYSA-N,O=C(O)CCON=C1c2ccccc2-c2ccccc21,0.0,0.0156677439809
452,#487,S,monobenzone,VYQNWZOUAUKGHI-UHFFFAOYSA-N,Oc1ccc(OCc2ccccc2)cc1,0.0,0.015662457794
822,#883,S,ganciclovir,IRSCQMHQWWYFCW-UHFFFAOYSA-N,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0.0,0.0156403165311
6348,#6939,S,iopromide,DGAIEPBNLOQYER-UHFFFAOYSA-N,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,0.0,0.0156236160547
4472,#4967,S,(5-chloro-2-{[(3-nitrobenzyl)amino]carbonyl}phenoxy)acetic acid,VABIMMIJVWNHFI-UHFFFAOYSA-N,O=C(O)COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1,0.0,0.0156129356474
5904,#6442,S,(1e)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1h-pyrazol-4-yl)-2*3-dihydro-1h-inden-1-one oxime,KWEFZSZCLBHIEQ-UHFFFAOYSA-N,O/N=C1\CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21,0.0,0.0155871016905
3236,#3565,S,2c-methyl-d-erythritol 2*4-cyclodiphosphate,SFRQRNJMIIUYDI-RFZPGFLSSA-N,C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O,0.0,0.0155816571787
4822,#5322,S,n-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide,QINCZVSBLITNRD-UHFFFAOYSA-N,Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1,0.0,0.0155741628259
2935,#3229,S,(2s)-2-[(2*4-dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid,LAJJKGIZTCCOHY-OAQYLSRUSA-N,O=C(O)[C@@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl,0.0,0.0155714508146
5097,#5612,S,2-({[3-(3*4-dihydroisoquinolin-2(1h)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid,GYILVHHTCYNIOS-UHFFFAOYSA-N,O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0.0,0.0155620751902
1958,#2124,S,5-(4-methoxyphenoxy)-2*4-quinazolinediamine,CPZJZAIZIMCJRC-UHFFFAOYSA-N,COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1,0.0,0.0155536467209
6016,#6560,S,(20s)-19*20*22*23-tetrahydro-19-oxo-5h*21h-18*20-ethano-12*14-etheno-6*10-methenobenz[d]imidazo[4*3-l][1*6*9*13]oxatriazacyclonoadecosine-9-carbonitrile,GBEQWWUQNVMGMR-PSUQPPDWSA-N,N#C[C@H]1CC=C2C[C@@H]1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O,0.0,0.0155534567311
97,#108,S,eletriptan,PWVXXGRKLHYWKM-LJQANCHMSA-N,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,0.0,0.0155525896698
5045,#5556,S,octyl 3-deoxy-2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-xylo-hexopyranoside,FBVFDKBCZLMLQT-PPCMOIRNSA-N,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0155427502468
5429,#5954,S,4-[1-allyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1*3-diol,ZDUDMCQPFKPISO-UHFFFAOYSA-N,C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21,0.0,0.0155311971903
3947,#4365,S,zimelidine,OYPPVKRFBIWMSX-UHFFFAOYSA-N,CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1,0.0,0.0154969617724
4442,#4936,S,n-{3-[(5-chloro-1h-pyrrolo[2*3-b]pyridin-3-yl)carbonyl]-2*4-difluorophenyl}propane-1-sulfonamide,YZDJQTHVDDOVHR-UHFFFAOYSA-N,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,0.0,0.0154937524348
3497,#3862,S,fructose -6-phosphate,GSXOAOHZAIYLCY-PBXRRBTRSA-N,O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.015487796627
5764,#6295,S,piceatannol,CDRPUGZCRXZLFL-UHFFFAOYSA-N,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,0.0,0.0154602862895
3594,#3976,S,2-[2-(1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)ethyl]-4-(4'-ethoxy-1*1'-biphenyl-4-yl)-4-oxobutanoic acid,AQYSXARQCHHHLK-OAQYLSRUSA-N,CCOc1ccc(-c2ccc(C(=O)C[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1,0.0,0.0154509404674
5041,#5552,S,n-((1r*2s)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4*5*6*7-tetrahydrothiazolo[5*4-c]pyridine-2-carboxamide,ARPFWVKYXJZULB-DLBZAZTESA-N,CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,0.0,0.0154447760433
5042,#5553,S,n-((1r*2r)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4*5*6*7-tetrahydrothiazolo[5*4-c]pyridine-2-carboxamide,ARPFWVKYXJZULB-IAGOWNOFSA-N,CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,0.0,0.0154447760433
2964,#3264,S,2'-deoxyuridine 5'-alpha*beta-imido-diphosphate,COFNIXBQVWFHTR-GKROBHDKSA-N,O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)NP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.0154364984483
4763,#5263,S,methyl 4-{[({[(2r*5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate,USDCNOQKDUFKRD-IKGGRYGDSA-N,COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1,0.0,0.0154304625466
3449,#3810,S,nitroarginine,MRAUNPAHJZDYCK-BYPYZUCNSA-N,N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-],0.0,0.0154004143551
2844,#3131,S,7-methylguanosine,OGHAROSJZRTIOK-FCIPNVEPSA-O,C[n+]1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0153986485675
3618,#4004,S,cysteine-methylene-carbamoyl-1*10-phenanthroline,ZFGIPRHDRFOMFO-LBPRGKRZSA-N,N[C@@H](CSCC(=O)Nc1cc2cccnc2c2ncccc12)C(=O)O,0.0,0.0153921293095
4400,#4893,S,3*4-bis(7-chloro-1h-indol-3-yl)-1h-pyrrole-2*5-dicarboxylic acid,OAMCCJASDLMTOO-UHFFFAOYSA-N,O=C(O)c1[nH]c(C(=O)O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12,0.0,0.0153894275427
4545,#5042,S,2-[2-(4-chloro-phenylsulfanyl)-acetylamino]-3-(4-guanidino-phenyl)-propionamide,IEEYGOJDTRVYGR-HNNXBMFYSA-N,N=C(N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1,0.0,0.015374975279
5257,#5778,S,(5s)-2-(cyclooctylamino)-5-methyl-5-propyl-1*3-thiazol-4(5h)-one,SBTHYUAUBLEDJY-HNNXBMFYSA-N,CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O,0.0,0.015354863368
1201,#1290,S,camazepam,PXBVEXGRHZFEOF-UHFFFAOYSA-N,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,0.0,0.0153388958424
4128,#4584,S,cns-5161,JHVHEDNLONERHY-UHFFFAOYSA-N,CSc1cccc(N(C)C(=N)Nc2cc(SC)ccc2Cl)c1,0.0,0.0153104588389
131,#143,S,terconazole,BLSQLHNBWJLIBQ-OZXSUGGESA-N,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.0,0.0153101924807
5253,#5774,S,7-(1-ethyl-propyl)-7h-pyrrolo-[3*2-f]quinazoline-1*3-diamine,GCPJCLJGTVTGRF-UHFFFAOYSA-N,CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21,0.0,0.0152918929234
910,#974,S,leflunomide,VHOGYURTWQBHIL-UHFFFAOYSA-N,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.0,0.0152769088745
1041,#1113,S,aripiprazole,CEUORZQYGODEFX-UHFFFAOYSA-N,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,0.0,0.0152733363211
4513,#5009,S,(1s*2r*5s)-5-[3-(trifluoromethyl)-5*6-dihydro[1*2*4]triazolo[4*3-a]pyrazin-7(8h)-yl]-2-(2*4*5-trifluorophenyl)cyclohexanamine,CNKRZILQBKJWDS-WMFXKJRFSA-N,N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0,0.0152678303421
1229,#1320,S,4-methyl-2*5-dimethoxyamphetamine,NTJQREUGJKIARY-UHFFFAOYSA-N,COc1cc(CC(C)N)c(OC)cc1C,0.0,0.0152653139085
1987,#2154,S,{[(2*2-dihydroxy-ethyl)-(2*3*4*5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid,ATILYNKCRYHYEP-YGBUUZGLSA-N,O=P(O)(O)CN(CC(O)O)C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.01526252646
1258,#1349,S,clotiazepam,CHBRHODLKOZEPZ-UHFFFAOYSA-N,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,0.0,0.0152429882437
2168,#2358,S,{[2-(1h-1*2*3-benzotriazol-1-yl)-2-(3*4-difluorophenyl)propane-1*3-diyl]bis[4*1-phenylene(difluoromethylene)]}bis(phosphonic acid),BTAGTGWPDROBMG-UHFFFAOYSA-N,O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1,0.0,0.0152409477159
5886,#6420,S,5-(2*3-dichlorophenyl)-n-(pyridin-4-ylmethyl)pyrazolo[1*5-a]pyrimidin-7-amine,CVYWYUAQFJMLEO-UHFFFAOYSA-N,Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl,0.0,0.0152334282175
3973,#4392,S,nebivolol,KOHIRBRYDXPAMZ-UHFFFAOYSA-N,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,0.0,0.0152243608609
4200,#4663,S,isavuconazonium,RSWOJTICKMKTER-QXLBVTBOSA-N,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1,0.0,0.015221901238
563,#609,S,imiquimod,DOUYETYNHWVLEO-UHFFFAOYSA-N,CC(C)Cn1cnc2c(N)nc3ccccc3c21,0.0,0.015213040635
5404,#5929,S,(2s)-1*3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile,RCYPVQCPYKNSTG-OAHLLOKOSA-N,N#C[C@H](c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,0.0,0.0151951983571
2442,#2671,S,1-deoxy-6-o-phosphono-1-[(phosphonomethyl)amino]-l-threo-hexitol,YAEYOLVKVWEHNB-JWXFUTCRSA-N,O=P(O)(O)CNC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0151740852743
1053,#1126,S,gliquidone,LLJFMFZYVVLQKT-UHFFFAOYSA-N,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,0.0,0.015171341598
1120,#1206,S,mibefradil,HBNPJJILLOYFJU-VMPREFPWSA-N,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,0.0,0.01515506953
574,#621,S,esomeprazole,SUBDBMMJDZJVOS-DEOSSOPVSA-N,COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1,0.0,0.0151265719905
5418,#5943,S,6*7*12*13-tetrahydro-5h-indolo[2*3-a]pyrrolo[3*4-c]carbazol-5-one,MEXUTNIFSHFQRG-UHFFFAOYSA-N,O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,0.0,0.0151199810207
527,#572,S,trovafloxacin,WVPSKSLAZQPAKQ-CDMJZVDBSA-N,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,0.0,0.0151187535375
6112,#6662,S,6-morpholin-4-yl-9h-purine,MEOMXKNIFWDDGZ-UHFFFAOYSA-N,c1nc(N2CCOCC2)c2nc[nH]c2n1,0.0,0.0151138128713
6307,#6872,S,olaparib,FDLYAMZZIXQODN-UHFFFAOYSA-N,O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.0,0.0151010397822
3687,#4082,S,gshna,ICRIFHIWWXQBPY-GMIGGYDBSA-N,CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,0.0,0.0150797506794
3415,#3771,S,benzofuran,IANQTJSKSUMEQM-UHFFFAOYSA-N,c1ccc2occc2c1,0.0,0.0150551600382
6374,#6970,S,talsupram,FKHYYOUFMJBLAF-UHFFFAOYSA-N,CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21,0.0,0.0150374732912
4464,#4958,S,(7r*8r)-8-(2*4*5-trifluorophenyl)-6*7*8*9-tetrahydroimidazo[1*2-a:4*5-c']dipyridin-7-amine,SOSYXEPELJIJHZ-RNCFNFMXSA-N,N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F,0.0,0.0150159820914
2868,#3160,S,n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-(2-thiophen-2-yl-acetylamino)-5-(3*4*5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide,ZIXIINLBMSXOQV-IOLXHVLYSA-N,NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3cccs3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1,0.0,0.0150066828355
3322,#3665,S,4-hydroxybenzyl coenzyme a,FZQUTWRNQJPTSH-URRMKJPSSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCc1ccc(O)cc1,0.0,0.0149981779978
2002,#2172,S,fluoresceinylthioureido,OGPGXHCVHUKIGS-UHFFFAOYSA-N,CCN/[SH]=C/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1,0.0,0.0149956550449
4840,#5340,S,5-(2-nitrophenyl)-2-furoic acid,XUFDYUSOQQYQRL-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0.0,0.014990163967
4605,#5102,S,n-(5-chloro-benzo[b]thiophen-3-ylmethyl)-2-[6-chloro-oxo-3-(2-pyridin-2-yl-ethylamino)-2h-pyrazin-1-yl]-acetamide,SOBGXPPOYFFGTK-UGKGYDQZSA-N,O=C(CN1[C@@H](O)C(NCCc2ccccn2)=NC[C@H]1Cl)NCc1csc2ccc(Cl)cc12,0.0,0.0149899106473
4754,#5254,S,6-(3-bromo-2-naphthyl)-1*3*5-triazine-2*4-diamine,RXSSKAZHCZWJPP-UHFFFAOYSA-N,Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1,0.0,0.0149497613311
2027,#2199,S,cytidine 5'-diphosphoglycerol,HHPOUCCVONEPRK-DLGSQSEFSA-N,Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H](O)CO)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0149497538805
2531,#2772,S,ru82129,NKMPOVPTYDXGEC-GDLZYMKVSA-N,CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.014933780767
559,#604,S,azatadine,SEBMTIQKRHYNIT-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0.0,0.0149313816801
6007,#6551,S,4-(4-fluoro-phenylazo)-5-imino-5h-pyrazol-3-ylamine,HALOLQDLOLYIOW-UHFFFAOYSA-N,N=C1N=NC(N)=C1/N=N/c1ccc(F)cc1,0.0,0.0149248177186
1566,#1688,S,n-methyl-n-(10-methylundecanoyl)-d-seryl-l-alanyl-n~1~-[(7s*10s*13s)-13-carboxy-3*18-dihydroxy-10-methyl-8*11-dioxo-9*12-diazatricyclo[13.3.1.1~2*6~]icosa-1(19)*2(20)*3*5*15*17-hexaen-7-yl]-n~1~-methylglycinamide,YFSXYWAZCKMYJN-IRWFPOEQSA-N,CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O,0.0,0.014913639985
3028,#3333,S,6-aza-ump,LRVZOSYMNMNQFR-DOAVWBMOSA-N,O=c1cnn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.0149086257443
3938,#4356,S,oxyphenisatin,SJDACOMXKWHBOW-UHFFFAOYSA-N,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.01490420755
2423,#2650,S,4-methyl-5-hydroxyethylthiazole,BKAWJIRCKVUVED-UHFFFAOYSA-N,Cc1ncsc1CCO,0.0,0.014898173511
3391,#3741,S,(r)-rolipram,HJORMJIFDVBMOB-LBPRGKRZSA-N,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,0.0,0.0148971593007
1583,#1706,S,rolipram,HJORMJIFDVBMOB-UHFFFAOYSA-N,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.0,0.0148971593007
2936,#3230,S,(s)-rolipram,HJORMJIFDVBMOB-GFCCVEGCSA-N,COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1,0.0,0.0148971593007
5460,#5985,S,{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid,HBBVCKCCQCQCTJ-UHFFFAOYSA-N,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,0.0,0.0148777673021
1301,#1397,S,amyl nitrite,CSDTZUBPSYWZDX-UHFFFAOYSA-N,CCCCCON=O,0.0,0.0148734068498
852,#914,S,tolterodine,OOGJQPCLVADCPB-HXUWFJFHSA-N,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0.0,0.0148656051606
753,#807,S,etretinate,HQMNCQVAMBCHCO-UHFFFAOYSA-N,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,0.0,0.0148636493832
2271,#2474,S,4'-deoxy-4'-acetylyamino-pyridoxal-5'-phosphate,QYKRUCBLHROXCK-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O,0.0,0.0148622384295
4641,#5139,S,6-cyclohexylmethoxy-2-(3'-chloroanilino) purine,OUEGMEMDEAOAEG-UHFFFAOYSA-N,Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1,0.0,0.0148599557579
1402,#1506,S,(s)-wiskostatin,XUBJEDZHBUPBKL-ZDUSSCGKSA-N,CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,0.0,0.0148547142744
3276,#3613,S,1-deoxy-1-methoxycarbamido-beta-d-gluco-2-heptulopyranosonamide,ZQTAMPRAONLFQI-HYMLEYLXSA-N,COC(=O)N[C@@]1(C(N)=O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0148200662807
5808,#6341,S,3-{3-[(dimethylamino)methyl]-1h-indol-7-yl}propan-1-ol,KKQDXWHOFSMCSA-UHFFFAOYSA-N,CN(C)Cc1c[nH]c2c(CCCO)cccc12,0.0,0.0148154310882
2003,#2173,S,cytosine arabinose-5'-phosphate,IERHLVCPSMICTF-ZAKLUEHWSA-N,Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1,0.0,0.0148086054251
6116,#6667,S,4-methyl-2h-chromen-2-one,PSGQCCSGKGJLRL-UHFFFAOYSA-N,Cc1cc(=O)oc2ccccc12,0.0,0.0147879580036
5133,#5649,S,2-[(2-naphthylsulfonyl)amino]ethyl dihydrogen phosphate,FCROUVVWZFPGFM-UHFFFAOYSA-N,O=P(O)(O)OCCNS(=O)(=O)c1ccc2ccccc2c1,0.0,0.0147835258394
5144,#5660,S,s-[5-(trifluoromethyl)-4h-1*2*4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate,VNGWUVBXUIDQTK-UHFFFAOYSA-N,O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1,0.0,0.0147800184786
4150,#4607,S,rimonabant,JZCPYUJPEARBJL-UHFFFAOYSA-N,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.0,0.0147737916559
2360,#2576,S,tricyclazole,DQJCHOQLCLEDLL-UHFFFAOYSA-N,Cc1cccc2sc3nncn3c12,0.0,0.0147579209879
2717,#2982,S,s-(n-hydroxy-n-iodophenylcarbamoyl)glutathione,SCHAHXXLASZJCD-JKDFXYPNSA-N,N[C@@H](CCC(=O)N[C@H](CS[C@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0147552378476
5524,#6050,S,6-(2*6-dibromophenyl)pyrido[2*3-d]pyrimidine-2*7-diamine,HGIPWJYTPOHUGK-UHFFFAOYSA-N,Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1,0.0,0.0147364223376
84,#95,S,sildenafil,BNRNXUUZRGQAQC-UHFFFAOYSA-N,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,0.0,0.014732661657
902,#966,S,deserpidine,CVBMAZKKCSYWQR-WCGOZPBSSA-N,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,0.0147073725238
4726,#5225,S,(2r)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-n-hydroxy-2-tetrahydro-2h-pyran-4-ylacetamide,LUCFRFDOOYLALP-CYBMUJFWSA-N,Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F,0.0,0.0147045049816
5845,#6379,S,4-{[(e)-2-(5-chlorothien-2-yl)vinyl]sulfonyl}-1-(1h-pyrrolo[3*2-c]pyridin-2-ylmethyl)piperazin-2-one,PLWVUIRWJVKSSD-UHFFFAOYSA-N,O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1,0.0,0.0146869393066
1545,#1662,S,5-bromo-2'-deoxyuridine-5'-monophosphate,LHLHVDBXXZVYJT-DSYKOEDSSA-N,O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1Br,0.0,0.0146798957139
4736,#5236,S,9h-carbazole,UJOBWOGCFQCDNV-UHFFFAOYSA-N,c1ccc2c(c1)[nH]c1ccccc12,0.0,0.0146647226065
695,#748,S,benzphetamine,YXKTVDFXDRQTKV-HNNXBMFYSA-N,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,0.0,0.0146430134773
1836,#1990,S,3-(3*5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid (4-sulfamoyl-phenyl)-amide,VSYGXLAJQDAWCZ-UHFFFAOYSA-N,CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0.0,0.0146381305531
2091,#2270,S,phosphoramidon,ZPHBZEQOLSRPAK-XLCYBJAPSA-N,CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.0146347191185
2110,#2293,S,d-(l-a-aminoadipoyl)-l-cysteinyl-d-isodehydrovaline,BGZJEMYSINIAHS-QXEWZRGKSA-N,C=C(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O,0.0,0.0146238729358
5447,#5972,S,2-(1h-pyrazol-3-yl)-1h-benzimidazole,IYTGPPNUOLLGBE-UHFFFAOYSA-N,c1ccc2[nH]c(-c3cc[nH]n3)nc2c1,0.0,0.0146211516112
1621,#1747,S,5-methylcytidine-5'-monophosphate,NJQONZSFUKNYOY-XZMZPDFPSA-N,Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N,0.0,0.0146175595
5028,#5539,S,4-{[4-(4-fluoro-3-methylphenyl)-1*3-thiazol-2-yl]amino}-2-hydroxybenzoic acid,LKZZDHKJFDTYCH-UHFFFAOYSA-N,Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F,0.0,0.0145984701812
1694,#1827,S,bis-benzamidine,BXYGSMRTHHSAHZ-WOJBJXKFSA-N,N=C(N)c1ccc(C[C@H]2CCCC[C@H](Cc3ccc(C(=N)N)cc3)C2=O)cc1,0.0,0.0145930591971
2650,#2908,S,2'-o-methyl-3'-methyl-3'-deoxy-arabinofuranosyl-thymine-5'-phosphate,MCXXETKRWYMFCI-WYOJIJJFSA-N,CO[C@@H]1[C@@H](C)[C@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O,0.0,0.0145695032552
2101,#2281,S,2'*3'-dehydro-2'*3'-deoxy-thymidine 5'-diphosphate,LXCAIISEDMYORY-JGVFFNPUSA-N,Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0145526444539
5830,#6363,S,1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1*2*4-oxadiazol-5-yl)piperidine,SJEVDMFUHCVNPM-UHFFFAOYSA-N,O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1,0.0,0.0145517215133
3829,#4235,S,farnesyl thiopyrophosphate,MYMLCRQRXFRQGP-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C\CS[P@@](=O)(O)OP(=O)(O)O,0.0,0.0145459920168
1600,#1725,S,o-benzylsulfonyl-serine,GCZVEKLTOLTWLM-VIFPVBQESA-N,N[C@@H](COS(=O)(=O)Cc1ccccc1)C(=O)O,0.0,0.0145202670246
3475,#3839,S,8-benzo[1*3]dioxol-*5-ylmethyl-9-butyl-2-fluoro-9h-purin-6-ylamine,ARWHTQLGMWHTAZ-UHFFFAOYSA-N,CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)nc(F)nc21,0.0,0.0145135615021
4417,#4911,S,4*4'-propane-2*2-diyldiphenol,IISBACLAFKSPIT-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0144951306283
5452,#5977,S,2-[4-(3-methyl-1h-pyrazol-4-yl)phenyl]ethanamine,ILTOXASLQDKYJW-UHFFFAOYSA-N,Cc1n[nH]cc1-c1ccc(CCN)cc1,0.0,0.0144944703206
3279,#3616,S,2-[3-({methyl[1-(2-naphthoyl)piperidin-4-yl]amino}carbonyl)-2-naphthyl]-1-(1-naphthyl)-2-oxoethylphosphonic acid,XUJQPDQURBZEGJ-KXQOOQHDSA-N,CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1,0.0,0.0144912758842
6356,#6952,S,brifentanil,KKMGCTVJCQYQPV-WBVHZDCISA-N,CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O,0.0,0.0144494818524
5739,#6270,S,1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea,QOVMZMFNTIUFLU-UHFFFAOYSA-N,CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F,0.0,0.0144428899512
2594,#2843,S,alpha-fluoro-carboxymethyldethia coenzyme a complex,JYRBBNPCUSRRNJ-MJOCJWJMSA-N,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCC[C@H](F)C(=O)O,0.0,0.0144412601367
5882,#6416,S,1-[4-(aminosulfonyl)phenyl]-1*6-dihydropyrazolo[3*4-e]indazole-3-carboxamide,HGAKLLFPOGATII-UHFFFAOYSA-N,NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1[nH]ncc12,0.0,0.0144331054762
3356,#3702,S,[(1-{2[(4-carbamimidoyl-phenylamino)-methyl]-1-methyl-1h-benzoimidazol-5-yl}-cyclopropyl)-pyridin-2-yl-methyleneaminooxy]-acetic acid ethyl ester,RNOYCNIZOAIUSV-UHFFFAOYSA-N,CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2)n3C)CC1,0.0,0.0144246844575
1245,#1336,S,ethyl loflazepate,CUCHJCMWNFEYOM-UHFFFAOYSA-N,CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,0.0,0.0144164981321
128,#140,S,cabergoline,KORNTPPJEAJQIU-KJXAQDMKSA-N,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.0144128929824
6461,#7066,S,aptazapine,MNHDDERDSNZCCK-UHFFFAOYSA-N,CN1CCN2c3ccccc3Cn3cccc3C2C1,0.0,0.0144127374515
5597,#6124,S,4-methyl-5-{(2e)-2-[(4-morpholin-4-ylphenyl)imino]-2*5-dihydropyrimidin-4-yl}-1*3-thiazol-2-amine,RPSZSAKYXPWBRR-UHFFFAOYSA-N,Cc1nc(N)sc1C1=N/C(=N/c2ccc(N3CCOCC3)cc2)N=CC1,0.0,0.0143447285518
204,#221,S,ethambutol,AEUTYOVWOVBAKS-UWVGGRQHSA-N,CC[C@@H](CO)NCCN[C@@H](CC)CO,0.0,0.0143386004493
5769,#6300,S,s-(2-{[n-(2-hydroxy-4-{[hydroxy(oxido)phosphino]oxy}-3*3-dimethylbutanoyl)-beta-alanyl]amino}ethyl) hexanethioate,RXYQLYCKZTXHTF-HNNXBMFYSA-N,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](=O)O,0.0,0.0143357776105
5770,#6301,S,s-(2-{[n-(2-hydroxy-4-{[hydroxy(oxido)phosphino]oxy}-3*3-dimethylbutanoyl)-beta-alanyl]amino}ethyl) heptanethioate,IPSBILXXAVXCDA-INIZCTEOSA-N,CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](=O)O,0.0,0.0143357776105
5605,#6132,S,5*8-dimethoxy-1*4-dimethylquinolin-2(1h)-one,FTGZPMFPUDKJBX-UHFFFAOYSA-N,COc1ccc(OC)c2c1c(C)cc(=O)n2C,0.0,0.014321883209
525,#570,S,midazolam,DDLIGBOFAVUZHB-UHFFFAOYSA-N,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0.0,0.0143164116889
5189,#5708,S,5-(2-phenylpyrazolo[1*5-a]pyridin-3-yl)-1h-pyrazolo[3*4-c]pyridazin-3-amine,XVECMUKVOMUNLE-UHFFFAOYSA-N,Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,0.0,0.0143112977967
4428,#4922,S,2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid,MEAQCLPMSVEOQF-UHFFFAOYSA-N,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,0.0,0.0143091268837
447,#481,S,amiloride,XSDQTOBWRPYKKA-UHFFFAOYSA-N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,0.0,0.014304635115
398,#430,S,amoxapine,QWGDMFLQWFTERH-UHFFFAOYSA-N,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.0,0.0142834587023
1434,#1541,S,hemi-babim,KKJYVDXDZURHMA-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,0.0,0.0142757529393
2330,#2543,S,n-(3-propylcarbamoyloxirane-2-carbonyl)-isoleucyl-proline,UDNIFTKCMDIXFC-ABHRYQDASA-N,CCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,0.0,0.0142670795321
1365,#1464,S,chymostatin,MRXDGVXSWIXTQL-ZFXZZAOISA-N,CC(C)C[C@@H](NC(=O)[C@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCNC(=N)N1)C(=O)N[C@@H](C=O)Cc1ccccc1,0.0,0.014255409129
4343,#4836,S,4-(2-amino-1-methyl-1h-imidazo[4*5-b]pyridin-6-yl)phenol,UGJXOCBVCWTJFP-UHFFFAOYSA-N,Cn1c(N)nc2ncc(-c3ccc(O)cc3)cc21,0.0,0.014252781868
4337,#4830,S,5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1*3*4-thiadiazole-2-sulfonamide,HOLJYLOVIHBQHO-UHFFFAOYSA-N,Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl,0.0,0.0142523394898
4409,#4902,S,5-(5-chloro-2*4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)isoxazole-3-carboxamide,JXPCDMPJCKNLBY-UHFFFAOYSA-N,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,0.0,0.0142430039123
5109,#5624,S,6-amino-4-[2-(4-methoxyphenyl)ethyl]-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,UKRVQKUVWNDGMN-UHFFFAOYSA-N,COc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1,0.0,0.0142285842448
391,#420,S,rofecoxib,RZJQGNCSTQAWON-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0.0,0.0142272794619
5870,#6404,S,6-amino-2-[(thiophen-2-ylmethyl)amino]-1*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,IQKMJWDYMFWZRF-UHFFFAOYSA-N,Nc1nc2cc3nc(NCc4cccs4)[nH]c3cc2c(=O)[nH]1,0.0,0.0142237767577
3067,#3373,S,5-fluoro-2'-deoxyuridine-5'-monophosphate,HFEKDTCAMMOLQP-DSYKOEDSSA-N,O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1F,0.0,0.0142234209925
3809,#4213,S,triazolopyrimidine,YWBFPKPWMSWWEA-UHFFFAOYSA-O,Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1,0.0,0.0142206009477
1890,#2051,S,5-iodo-2'-deoxyuridine-5'-monophosphate,WXFYBFRZROJDLL-DSYKOEDSSA-N,O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1I,0.0,0.0142133571208
4509,#5004,S,(2s*3s)-3-{3-[4-(methylsulfonyl)phenyl]-1*2*4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine,SQCDMTZMCHZYGO-FZMZJTMJSA-N,C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1,0.0,0.01419749856
3107,#3414,S,antiproliferative agent a771726,YODXEQNROKSLLQ-GMSGAONNSA-N,C[C@@H](O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,0.0,0.0141963893548
4981,#5491,S,chloramphenicol succinate,LIRCDOVJWUGTMW-ZWNOBZJWSA-N,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0.0,0.0141830835491
719,#773,S,dienestrol,NFDFQCUYFHCNBW-UHFFFAOYSA-N,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0141794160008
566,#612,S,nitroglycerin,SNIOPGDIGTZGOP-UHFFFAOYSA-N,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],0.0,0.0141577441245
2754,#3023,S,'5'-o-(n-(l-alanyl)-sulfamoyl)adenosine,CWWYMWDIYBJVLP-KOMLLWLHSA-N,C[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0141317974776
4776,#5276,S,octyl 3-amino-3-deoxy-2-o-(2*6-dideoxy-alpha-l-lyxo-hexopyranosyl)-beta-d-galactopyranoside,GHTLMVRROQXELT-HTYYFBMYSA-N,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1,0.0,0.0141275664791
732,#786,S,bimatoprost,AQOKCDNYWBIDND-UDIRQSBCSA-N,CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1,0.0,0.0141111994162
3608,#3992,S,rpr128515,XFKVLKLCLYJKNF-MZNJEOGPSA-N,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1,0.0,0.0141034778208
1174,#1263,S,bezitramide,FLKWNFFCSSJANB-UHFFFAOYSA-N,CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21,0.0,0.0141014037654
1219,#1310,S,3*4*5-trimethoxyamphetamine,WGTASENVNYJZBK-UHFFFAOYSA-N,COc1cc(CC(C)N)cc(OC)c1OC,0.0,0.0140871321782
4585,#5082,S,(2r)-n-hydroxy-2-[(3s)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide,YDMIPBHQKFOFQW-NSYGIPOTSA-N,Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1,0.0,0.0140710603446
1684,#1816,S,n-(2-flouro-benzyl)-4-sulfamoyl-benzamide,ULYMHSXFSKOHGH-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,0.0,0.0140197854489
6033,#6581,S,4-(2-aminoethoxy)-n-(3-chloro-5-piperidin-1-ylphenyl)-3*5-dimethylbenzamide,JDYIYIRPQKMWMM-UHFFFAOYSA-N,Cc1cc(C(=O)Nc2cc(Cl)cc(N3CCCCC3)c2)cc(C)c1OCCN,0.0,0.0140182171017
1023,#1093,S,anastrozole,YBBLVLTVTVSKRW-UHFFFAOYSA-N,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.0,0.0139894383028
6469,#7085,S,alatrofloxacin,UUZPPAMZDFLUHD-VUJLHGSVSA-N,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21,0.0,0.0139877619222
4111,#4564,S,cf-101,HUJXGQILHAUCCV-MOROJQBDSA-N,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0139821330085
994,#1064,S,ciclopirox,SCKYRAXSEDYPSA-UHFFFAOYSA-N,Cc1cc(C2CCCCC2)n(O)c(=O)c1,0.0,0.0139765199274
6522,#7161,S,neridronic acid,PUUSSSIBPPTKTP-UHFFFAOYSA-N,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.0139725776389
2925,#3219,S,n7-methyl-guanosine-5'-monophosphate,AOKQNZVJJXPUQA-FCIPNVEPSA-O,C[n+]1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0139567144215
2701,#2964,S,3-(3*5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide,SXKBTDJJEQQEGE-UHFFFAOYSA-N,CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0.0,0.0139349969104
5445,#5970,S,1-benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2*5-dione,HLZMYWLMBBLASX-UHFFFAOYSA-N,COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1,0.0,0.013924177736
4131,#4587,S,opc-51803,INGXCNVWWKKWOO-LJQANCHMSA-N,CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21,0.0,0.0139238564298
6380,#6976,S,mepiprazole,DOTIMEKVTCOGED-UHFFFAOYSA-N,Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1,0.0,0.0139082632959
4366,#4859,S,(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-hydroxy{(1r)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid,FNZHLCNFXRRIIC-RBUKOAKNSA-N,CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,0.0,0.013903058134
6071,#6620,S,(3as*4r*9br)-4-(4-hydroxyphenyl)-1*2*3*3a*4*9b-hexahydrocyclopenta[c]chromen-9-ol,FSYFYSFYUHBIHE-GLJUWKHASA-N,Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1,0.0,0.0139012550935
1582,#1705,S,inhibitor of p38 kinase,UUEYCHLWAOBOHG-UHFFFAOYSA-N,c1ccc2c(CCc3ccncc3)c[nH]c2c1,0.0,0.0138972094283
2390,#2610,S,mixed carbamic phosphoric acid anhydride of 7*8-diaminononanic acid,UJJZZEABROBUCE-JGVFFNPUSA-N,C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O,0.0,0.0138795040548
5402,#5927,S,(3as*4r*9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1*2*3*3a*4*9b-hexahydrocyclopenta[c]chromen-8-ol,RHQLNMNKTIOREN-AOIWGVFYSA-N,COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21,0.0,0.0138630876318
2735,#3002,S,sri-9439,KMSATRJZEXNGDP-UHFFFAOYSA-N,Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12,0.0,0.0138619076461
4832,#5332,S,1-ethoxycarbonyl-d-phe-pro-2(4-aminobutyl)hydrazine,AEHSFPPTWRQOFS-MSOLQXFVSA-N,CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NNCCCCN,0.0,0.0138590913266
4074,#4509,S,ca4p,LGZKGOGODCLQHG-ZDUSSCGKSA-N,COc1ccc(C[C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O,0.0,0.0138004049659
2986,#3288,S,3'-azido-3'-deoxythymidine-5'-monophosphate,OIFWQOKDSPDILA-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0137912845239
4936,#5443,S,1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2*2-difluoro-2-pyridin-2-ylethyl)amino]-1*4-dihydropyrazin-2-ol,MQHPMJMCBRFLML-BCXHYRKLSA-N,C[C@H]1N[C@@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O,0.0,0.0137888519093
981,#1051,S,escitalopram,WSEQXVZVJXJVFP-FQEVSTJZSA-N,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.0,0.0137843331322
96,#107,S,citalopram,WSEQXVZVJXJVFP-UHFFFAOYSA-N,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.0,0.0137843331322
3076,#3383,S,2-hexyloxy-6-hydroxymethyl-tetrahydro-pyran-3*5-diol,TXGXIVBQPNUSRY-DDHJBXDOSA-N,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O,0.0,0.0137715041637
6144,#6695,S,ticagrelor,OEKWJQXRCDYSHL-FNOIDJSQSA-N,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,0.0,0.0137344952673
1516,#1631,S,3-(6-aminopyridin-3-yl)-n-methyl-n-[(1-methyl-1h-indol-2-yl)methyl]acrylamide,AKFPMLBVLWZSQX-UHFFFAOYSA-N,CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1,0.0,0.0137184802443
2378,#2596,S,2*4-diamino-6-phenyl-5*6*7*8*-tetrahydropteridine,VEKRIXRQADJFAG-QMMMGPOBSA-N,Nc1nc(N)c2c(n1)NC[C@@H](c1ccccc1)N2,0.0,0.0137171642855
361,#384,S,zidovudine,HBOMLICNUCNMMY-XLPZGREQSA-N,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0136997895315
3957,#4375,S,fluspirilene,QOYHHIBFXOOADH-UHFFFAOYSA-N,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,0.0,0.0136877270415
3891,#4302,S,n-[1-(4-carbamimidoyl-benzylcarbamoyl)-3-methylsulfanyl-propyl]-3-hydroxy-2-propoxyamino-butyramid,AIIJKVORRBMJHS-RRQGHBQHSA-N,CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@H](C)O,0.0,0.0136863617226
2191,#2387,S,2-deamino-6-deoxy-6thiophosphite-5'-phosphate guanosine,NYBPOGVUIOPXHI-KMPDEGCQSA-N,O=P(O)(O)OC[C@H]1O[C@H](n2cnc3c(SP(=O)(O)O)ncnc32)[C@@H](O)[C@@H]1O,0.0,0.0136702144518
4051,#4481,S,asimadoline,JHLHNYVMZCADTC-LOSJGSFVSA-N,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,0.0,0.0136679969728
3396,#3746,S,n-methyl-n-[3-(6-phenyl[1*2*4]triazolo[4*3-b]pyridazin-3-yl)phenyl]acetamide,ALBWBHNFOJJMCV-UHFFFAOYSA-N,CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1,0.0,0.0136476540938
6332,#6904,S,paraldehyde,SQYNKIJPMDEDEG-UHFFFAOYSA-N,CC1OC(C)OC(C)O1,0.0,0.0136307626963
5437,#5962,S,n-(2-chlorophenyl)-5-phenylimidazo[1*5-a]pyrazin-8-amine,NNBICZMPIJMWGC-UHFFFAOYSA-N,Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12,0.0,0.0136268520728
2311,#2521,S,[4-(2-amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine,DYTKVFHLKPDNRW-UHFFFAOYSA-N,Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1,0.0,0.0136249493808
4008,#4429,S,flibanserin,PPRRDFIXUUSXRA-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0.0,0.0136218611151
5168,#5686,S,5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid,DJPFUQBNQLKCAB-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)cc1,0.0,0.0136188110337
274,#295,S,dexbrompheniramine,ZDIGNSYAACHWNL-HNNXBMFYSA-N,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0.0,0.013613239862
666,#719,S,brompheniramine,ZDIGNSYAACHWNL-UHFFFAOYSA-N,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0.0,0.013613239862
4427,#4921,S,(1r*2r*3r*4s*5r)-4-(benzylamino)-5-(methylthio)cyclopentane-1*2*3-triol,CHTYSDQNKZIWBZ-ZOLYEBIHSA-N,CS[C@@H]1[C@@H](NCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O,0.0,0.0136082461104
1165,#1254,S,dimethylthiambutene,CANBGVXYBPOLRR-UHFFFAOYSA-N,CC(C=C(c1cccs1)c1cccs1)N(C)C,0.0,0.0135992057621
741,#795,S,phenformin,ICFJFFQQTFMIBG-UHFFFAOYSA-N,N=C(N)NC(=N)NCCc1ccccc1,0.0,0.0135936290026
2926,#3220,S,cra_9785,PJUALJXOBAXGBO-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cc(OC(F)(F)F)ccc3O)nc2c1,0.0,0.0135870380327
236,#254,S,clozapine,QZUDBNBUXVUHMW-UHFFFAOYSA-N,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0.0,0.0135668646544
2847,#3134,S,flavopiridol,BIIVYFLTOXDAOV-YVEFUNNKSA-N,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,0.0,0.0135574871674
4478,#4973,S,(3as*4r*9br)-2*2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1*2*3*3a*4*9b-hexahydrocyclopenta[c]chromen-8-ol,GPFRMIHXGMVMGF-BZSNNMDCSA-N,COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21,0.0,0.0135332625359
5767,#6298,S,2-[(2*4-dichlorobenzoyl)amino]-5-(pyrimidin-2-yloxy)benzoic acid,VNDRRWBKNSHALL-UHFFFAOYSA-N,O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl,0.0,0.0135277826339
2155,#2343,S,9-hydroxy-8-methoxy-6-nitro-phenanthrol[3*4-d][1*3]dioxole-5-carboxylic acid,UCLGCTLOEZZSLA-UHFFFAOYSA-N,COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,0.0,0.0135087054223
1447,#1555,S,dimethylallyl diphosphate,CBIDRCWHNCKSTO-UHFFFAOYSA-N,CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0135064879432
5001,#5511,S,n-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2*2*2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide,JLPXDVXMMYRTKN-ZOBUZTSGSA-N,N#CC1(NC(=O)[C@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1,0.0,0.0134986639023
3138,#3450,S,n-(2*6-diflouro-benzyl)-4-sulfamoyl-benzamide,ZFNCKGXGCCDDFN-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,0.0,0.0134941553697
2478,#2710,S,4-(aminosulfonyl)-n-[(2*5-difluorophenyl)methyl]-benzamide,KEGUALXMKQVDIO-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1,0.0,0.0134941553697
3416,#3772,S,4-(aminosulfonyl)-n-[(2*4-difluorophenyl)methyl]-benzamide,NTDFJEKGSGSXME-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1,0.0,0.0134941553697
5143,#5659,S,n-(2*3-difluoro-benzyl)-4-sulfamoyl-benzamide,QASSMVGOSBNFQY-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1,0.0,0.0134941553697
1112,#1192,S,iohexol,NTHXOOBQLCIOLC-UHFFFAOYSA-N,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0134839965031
6339,#6918,S,ioversol,AMDBBAQNWSUWGN-UHFFFAOYSA-N,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0.0,0.0134839965031
417,#449,S,benzthiazide,NDTSRXAMMQDVSW-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,0.0,0.0134639423341
1234,#1325,S,diethylthiambutene,CBYWMRHUUVRIAF-UHFFFAOYSA-N,CCN(CC)C(C)C=C(c1cccs1)c1cccs1,0.0,0.0134480297565
4413,#4907,S,2-amino-4-[2*4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-n-ethylthieno[2*3-d]pyrimidine-6-carboxamide,WJUNQSYQHHIVFX-UHFFFAOYSA-N,CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,0.0,0.0134349083528
1132,#1221,S,bambuterol,ANZXOIAKUNOVQU-UHFFFAOYSA-N,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.0,0.0134197361767
4048,#4478,S,cimicoxib,KYXDNECMRLFQMZ-UHFFFAOYSA-N,COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.0,0.0134023921564
4610,#5107,S,5-(2-hydroxyethyl)nonane-1*9-diol,VICIXNZSEUYGFV-UHFFFAOYSA-N,OCCCCC(CCO)CCCCO,0.0,0.0133548090234
2321,#2532,S,s-adenosyl-1*8-diamino-3-thiooctane,SUUGLGYBZXSJAA-CTNYNGJSSA-N,NC/C=C(\CCCCCN)SC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.0133436042815
5013,#5524,S,4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1*2-benzisoxazol-3-yl}benzene-1*3-diol,JLIRVZVVCCIAKG-UHFFFAOYSA-N,Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl,0.0,0.0133346803486
5758,#6289,S,2-[(5*6-diphenylfuro[2*3-d]pyrimidin-4-yl)amino]ethanol,UQHINZSKNAAVOZ-UHFFFAOYSA-N,OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.0133307352662
4172,#4633,S,udenafil,IYFNEFQTYQPVOC-UHFFFAOYSA-N,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc(=O)c2c([nH]1)c(CCC)nn2C,0.0,0.0133190555498
1803,#1954,S,al7089a,RMOXCYSVWCHXII-LBPRGKRZSA-N,CN[C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0132874846458
6014,#6558,S,(20s)-19*20*21*22-tetrahydro-19-oxo-5h-18*20-ethano-12*14-etheno-6*10-metheno-18h-benz[d]imidazo[4*3-k][1*6*9*12]oxatriaza-cyclooctadecosine-9-carbonitrile,USPFJPDEADLGIG-HSZRJFAPSA-N,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCc3cncn3C2)C1=O,0.0,0.0132799278945
2681,#2941,S,4-(2-amino-ethoxy)-2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-but-3-enoic acid,ZYLUFTNLRAGXLR-GFCCVEGCSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@H](/C=C/OCCN)C(=O)O)c1O,0.0,0.0132752107456
3890,#4301,S,n-pyridoxyl-2-methyl-l-glutamic acid-5'-monophosphate,CNIVMJHNGQZEAY-AWEZNQCLSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@@](C)(CCC(=O)O)C(=O)O)c1O,0.0,0.0132752107456
6502,#7139,S,aminacrine,XJGFWWJLMVZSIG-UHFFFAOYSA-N,Nc1c2ccccc2nc2ccccc12,0.0,0.0132731068879
4127,#4583,S,vnp 40101m,PVCULFYROUOVGJ-UHFFFAOYSA-N,CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O,0.0,0.0132699105889
1292,#1388,S,meticillin,RJQXTJLFIWVMTO-TYNCELHUSA-N,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,0.0,0.0132658211514
1239,#1330,S,acetyldihydrocodeine,LGGDXXJAGWBUSL-BKRJIHRRSA-N,COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0132636176422
300,#321,S,trifluridine,VSQQQLOSPVPRAZ-RRKCRQDMSA-N,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0.0,0.0132509861141
4021,#4446,S,acadesine,RTRQQBHATOEIAF-UUOKFMHZSA-N,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,0.0,0.0132424905896
6201,#6761,S,dolutegravir,RHWKPHLQXYSBKR-BMIGLBTASA-N,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21,0.0,0.0132360365242
6414,#7011,S,lacidipine,GKQPCPXONLDCMU-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,0.0,0.0132253859192
4704,#5203,S,2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide,QHPKKGUGRGRSGA-UHFFFAOYSA-N,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,0.0,0.0132161164656
3619,#4005,S,bvdu-mp,LKWCVKAHHUJPQO-HRDYMLBCSA-N,O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1/C=C/Br,0.0,0.0132139343768
5455,#5980,S,(2s)-1-(1h-indol-3-yl)-3-{[5-(3-methyl-1h-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine,YWTBGJGMTBHQTM-IBGZPJMESA-N,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,0.0,0.013210372068
4941,#5448,S,n-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-n~2~-[(1s)-2*2*2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide,BJIKKEHGGYGGIX-HOTGVXAUSA-N,NCC1(NC(=O)[C@H](CS(=O)(=O)N2CCOCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1,0.0,0.0132067045197
2906,#3199,S,3-(5-amino-7-hydroxy-[1*2*3]triazolo[4*5-d]pyrimidin-2-yl)-n-(3*5-dichlorobenzyl)-benzamide,JMQTXEWNXSPEKX-UHFFFAOYSA-N,Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4cc(Cl)cc(Cl)c4)c3)nc2n1,0.0,0.0132046472281
3597,#3979,S,ncs-chromophore,QZGIWPZCWHMVQL-CXYSTPFZSA-N,CN[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1O[C@H]1/C2=C/C#C[C@@H]3OC3([C@H]3COC(=O)O3)C#CC2=C[C@@H]1OC(=O)c1c(O)ccc2c(C)cc(OC)cc12,0.0,0.0131848920137
4079,#4516,S,opc-6535,XDBHURGONHZNJF-UHFFFAOYSA-N,CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC,0.0,0.0131734441966
5192,#5711,S,n-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-chloro-pyridyl]-thiourea,VEBKSFPYWMOUBR-UHFFFAOYSA-N,CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F,0.0,0.0131675684825
238,#257,S,doxylamine,HCFDWZZGGLSKEP-UHFFFAOYSA-N,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0.0,0.0131543651223
4433,#4927,S,4-[(1e*7e)-8-(2*6-dioxo-1*2*3*6-tetrahydropyrimidin-4-yl)-3*6-dioxa-2*7-diazaocta-1*7-dien-1-yl]benzoic acid,XHDKIDMFBWLHAX-UHFFFAOYSA-N,O=C(O)c1ccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)cc1,0.0,0.0131484298036
5159,#5676,S,3-[(1e*7e)-8-(2*6-dioxo-1*2*3*6-tetrahydropyrimidin-4-yl)-3*6-dioxa-2*7-diazaocta-1*7-dien-1-yl]benzoic acid,TUYDQQMKXSQIQG-UHFFFAOYSA-N,O=C(O)c1cccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1,0.0,0.0131484298036
3640,#4030,S,sr12813,YQLJDECYQDRSBI-UHFFFAOYSA-N,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,0.0,0.0131468586624
1243,#1334,S,allylprodine,KGYFOSCXVAXULR-UHFFFAOYSA-N,C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1,0.0,0.0131204500794
4336,#4829,S,(2r)-2-phenyl-n-pyridin-4-ylbutanamide,MODBYAQUXXEFRM-CQSZACIVSA-N,CC[C@@H](C(=O)Nc1ccncc1)c1ccccc1,0.0,0.0131191164255
3164,#3482,S,thieno[2*3-b]pyridine-2-carboxamidine,GZEJMYFXZMUAEC-UHFFFAOYSA-N,N=C(N)c1cc2cccnc2s1,0.0,0.0130890980363
6349,#6941,S,trypan blue,ZBNARPCCDMHDDV-UHFFFAOYSA-N,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O,0.0,0.0130855552852
5885,#6419,S,7-benzyl-1*3-dimethyl-8-piperazin-1-yl-3*7-dihydro-purine-2*6-dione,QFSMMXJBEBXTJP-UHFFFAOYSA-N,Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O,0.0,0.0130759039894
3672,#4066,S,sp-722,NDDOUBGQRWFVQM-QWHCGFSZSA-N,O=C(O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1)C(=O)O,0.0,0.0130679672584
900,#964,S,primaquine,INDBQLZJXZLFIT-UHFFFAOYSA-N,COc1cc(NC(C)CCCN)c2ncccc2c1,0.0,0.0130588933825
4751,#5251,S,n-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-n-cyclopropyl-4-[(1s)-2*2*2-trifluoro-1-hydroxy-1-methylethyl]benzamide,FAVXIEFZKPJZRT-NRFANRHFSA-N,C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F,0.0,0.013053143397
6351,#6947,S,dosulepin,PHTUQLWOUWZIMZ-UHFFFAOYSA-N,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0.0,0.013048959896
2604,#2855,S,phosphoric acid mono-[3-fluoro-5-(5-methyl-2*4-dioxo-3*4-dihydro-2h-pyrimidin-1-yl)-tetrahyro-furan-2-ylmethyl] ester,GGCAVPJXJISBOA-XLPZGREQSA-N,Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.0130264842883
2923,#3217,S,ru82209,LVZDQVATAQEMCX-IZLXSDGUSA-N,CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.0130104571581
342,#365,S,duloxetine,ZEUITGRIYCTCEM-KRWDZBQOSA-N,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,0.0,0.0130002228543
5843,#6377,S,2-{4-[(3*5-dimethylanilino)-carbonyl-methyl]-phenoxy}-2-methylpropionic acid,BNFRJXLZYUTIII-UHFFFAOYSA-N,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,0.0,0.01299557928
823,#885,S,letrozole,HPJKCIUCZWXJDR-UHFFFAOYSA-N,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.0,0.0129667548463
915,#979,S,arbutamine,IIRWWTKISYTTBL-SFHVURJKSA-N,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1,0.0,0.0129365501925
3159,#3475,S,5'-o-(n-(l-seryl)-sulfamoyl)adenosine,HQXFJGONGJPTLZ-FLNYCXGNSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@H](N)CO)[C@H](O)[C@H]1O,0.0,0.0129308402538
5400,#5925,S,n-{(3s*4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(4-chlorobenzyl)ethane-1*2-diamine,JDRSQGJWTVRNGM-QFBILLFUSA-N,Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1,0.0,0.0129133118317
5401,#5926,S,n-{(3r*4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(3-chlorobenzyl)ethane-1*2-diamine,VWCMAGONQJHIJZ-LPHOPBHVSA-N,Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1,0.0,0.0129133118317
4029,#4455,S,tipifarnib,PLHJCIYEEKOWNM-HHHXNRCGSA-N,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,0.0,0.012909701094
4031,#4457,S,lucanthone,FBQPGGIHOFZRGH-UHFFFAOYSA-N,CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,0.0,0.0129047613591
6250,#6812,S,eprazinone,BSHWLCACYCVCJE-UHFFFAOYSA-N,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,0.0,0.0129003953189
1305,#1401,S,alverine,ZPFXAOWNKLFJDN-UHFFFAOYSA-N,CCN(CCCc1ccccc1)CCCc1ccccc1,0.0,0.0128731131554
2893,#3186,S,2-(2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol* polyethyleneglycol peg400,CUDPPTPIUWYGFI-UHFFFAOYSA-N,CCOCCOCCOCCOCCOCCOCCOCCOCCO,0.0,0.0128476219252
1362,#1461,S,propyl trihydrogen diphosphate,JCWMAIAFQQTSAX-UHFFFAOYSA-N,CCCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0128296846524
2786,#3062,S,2*4-deoxy-4-guanidino-5-n-acetyl-neuraminic acid,DAAUVSVERFXBSX-WHSUVHHGSA-N,CC(=O)N[C@H]1[C@H](NC(=N)N)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO,0.0,0.0128296297044
5321,#5845,S,5-[(5-fluoro-3-methyl-1h-indazol-4-yl)oxy]benzene-1*3-dicarbonitrile,JYAHFMKZJRVTDT-UHFFFAOYSA-N,Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,0.0,0.0128164533526
883,#946,S,promethazine,PWWVAXIEGOYWEE-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0.0,0.0128152891994
1841,#1995,S,o2-sulfo-glucuronic acid,COJBCAMFZDFGFK-SZXBDDMQSA-N,O=C(O)[C@@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O,0.0,0.0128131723031
787,#842,S,zaleplon,HUNXMJYCHXQEGX-UHFFFAOYSA-N,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0.0,0.0128046339378
5068,#5579,S,n-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylpropanamide,UKQGSFUTDYQJST-UHFFFAOYSA-N,O=C(CCc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,0.0,0.0127946380526
3305,#3647,S,coelenteramide,CJIIERPDFZUYPI-UHFFFAOYSA-N,O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1,0.0,0.0127925239503
5359,#5883,S,1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-n-(1-isopropylpiperidin-4-yl)-1h-indole-2-carboxamide,BDLMBQRBNPDCSS-UHFFFAOYSA-N,CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1,0.0,0.0127871651202
2514,#2753,S,cyclopropyl-{4-[5-(3*4-dichlorophenyl)-2-[(1-methyl)-piperidin]-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine,XCTKFTOEAKJMII-UHFFFAOYSA-N,CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1,0.0,0.0127866305411
1946,#2112,S,cyclohexyl-{4-[5-(3*4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine,UQFRSHRWRKYNDE-UHFFFAOYSA-N,CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1,0.0,0.0127866305411
610,#660,S,tirofiban,COKMIXFXJJXBQG-NRFANRHFSA-N,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,0.0,0.0127573311329
5912,#6450,S,benzyl 6-benzyl-5*7-dioxo-6*7-dihydro-5h-[1*3]thiazolo[3*2-c]pyrimidine-2-carboxylate,PLBINCOCFGQAJM-UHFFFAOYSA-N,O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1,0.0,0.0127474740148
3090,#3397,S,gc-24,JYHIGYLGYNCMGI-UHFFFAOYSA-N,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,0.0,0.0127324322239
6024,#6569,S,1-(1*4-dimethyl-1*2*3*4-tetrahydroquinoxalin-6-yl)methanamine,TWGYATHIWDUKGY-UHFFFAOYSA-N,CN1CCN(C)c2cc(CN)ccc21,0.0,0.0127204861492
4944,#5451,S,n-phenyl-1h-pyrrolo[2*3-b]pyridin-3-amine,CQFGXDQUQWRXLE-UHFFFAOYSA-N,c1ccc(Nc2c[nH]c3ncccc23)cc1,0.0,0.0126968650147
755,#809,S,azacitidine,NMUSYJAQQFHJEW-KVTDHHQDSA-N,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0.0,0.0126939900219
3126,#3434,S,(3s)-3*4-di-n-hexanoyloxybutyl-1-phosphocholine,BRTDPJPTKQNAET-LJQANCHMSA-O,CCCCCC(=O)OC[C@@H](CC[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,0.0,0.0126869585365
4017,#4439,S,permethrin,RLLPVAHGXHCWKJ-UHFFFAOYSA-N,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.0,0.0126765044406
2629,#2887,S,5-[bis-2(chloro-ethyl)-amino]-2*4-dintro-benzamide,DQMALWRRERBILB-UHFFFAOYSA-N,NC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0126715702936
3065,#3371,S,fg-9041,RWVIMCIPOAXUDG-UHFFFAOYSA-N,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,0.0,0.0126701556146
4068,#4501,S,5-bromo-cytidinemonophosphate,KOHPTSGPCYTYFB-MNCSTQPFSA-N,Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1Br,0.0,0.0126694114879
4103,#4552,S,131-i-tm-601,YUFAHBUWIVNVNJ-UHFFFAOYSA-N,CCC(c1ccccc1)C(c1ccccc1)c1ccc(OCCN(C)C)cc1,0.0,0.012633250095
5103,#5618,S,1-(2*3-dihydro-1*4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine,HMGDKYUJSFVHIY-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0.0,0.0125835211948
4214,#4681,S,fesoterodine,DCCSDBARQIPTGU-HSZRJFAPSA-N,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,0.0,0.0125779053196
4432,#4926,S,{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid,SUACYXRSGYYBGT-UHFFFAOYSA-N,COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC,0.0,0.0125712510198
5383,#5908,S,2-(carboxymethyl)-1-oxo-1*2-dihydronaphtho[1*2-d]isothiazole-4-carboxylic acid 3*3-dioxide,ZTJGXDGAXGWOGR-UHFFFAOYSA-N,O=C(O)CN1C(=O)c2c(c(C(=O)O)cc3ccccc23)S1(=O)=O,0.0,0.0125660309568
4724,#5223,S,n-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide,GGPZCOONYBPZEW-UHFFFAOYSA-N,O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,0.0,0.0125626055524
3298,#3639,S,nitrocefin acyl-serine,GPHOELDACAWWAE-CZAAIQMYSA-N,N[C@H](COC(=O)[C@@H](NC(=O)Cc1cccs1)[C@H]1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1)C(=O)O,0.0,0.012559838593
1742,#1880,S,cephalosporin analog,PEUIVMLYMKXUBF-ITDGDZGASA-N,CC(=O)N[C@H](CCC(=O)N[C@H](CCC1=C(C(=O)O)N[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)O)SC1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O,0.0,0.0125581342727
1284,#1380,S,cinolazepam,XAXMYHMKTCNRRZ-UHFFFAOYSA-N,N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21,0.0,0.0125091522932
568,#614,S,diphemanil methylsulfate,LCTZPQRFOZKZNK-UHFFFAOYSA-N,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,0.0,0.0125068370253
135,#147,S,diethylstilbestrol,RGLYKWWBQGJZGM-UHFFFAOYSA-N,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0125046577305
4870,#5371,S,3-{[(9-cyano-9*10-dihydro-10-methylacridin-9-yl)carbonyl]amino}propanoic acid,FRBAOMHMZCGBOJ-UHFFFAOYSA-N,CN1c2ccccc2C(C#N)(C(=O)NCCC(=O)O)c2ccccc21,0.0,0.0125019149855
3894,#4305,S,o6-(r)-roscovitine* r-2-(6-benzyloxy-9-isopropyl-9h-purin-2-ylamino)-butan-1-ol,HGADNQLEUZSUEJ-OAHLLOKOSA-N,CC[C@H](CO)Nc1nc(OCc2ccccc2)c2ncn(C(C)C)c2n1,0.0,0.0125002134591
1860,#2018,S,3-{2*6*8-trioxo-9-[(2s*3s*4r)-2*3*4*5-tetrahydroxypentyl]-1*2*3*6*8*9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate,KPHFGOGGKPGLTM-OOZYFLPDSA-N,O=c1n(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(O)nc(O)c2n1CCCOP(=O)(O)O,0.0,0.0124959647655
2466,#2698,S,3-{2*6*8-trioxo-9-[(2r*3s*4r)-2*3*4*5-tetrahydroxypentyl]-1*2*3*6*8*9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate,KPHFGOGGKPGLTM-BHNWBGBOSA-N,O=c1n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2nc(O)nc(O)c2n1CCCOP(=O)(O)O,0.0,0.0124959647655
3243,#3575,S,3-{2*6*8-trioxo-9-[(2r*3r*4r)-2*3*4*5-tetrahydroxypentyl]-1*2*3*6*8*9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate,KPHFGOGGKPGLTM-ZXFLCMHBSA-N,O=c1n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2nc(O)nc(O)c2n1CCCOP(=O)(O)O,0.0,0.0124959647655
2537,#2779,S,glucosamine 1-phosphate,YMJBYRVFGYXULK-GKFJPSPNSA-N,N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP(=O)(O)O,0.0,0.0124937994406
3367,#3717,S,beta-d-glucose 6-phosphate,NBSCHQHZLSJFNQ-VFUOTHLCSA-N,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0124937994406
1883,#2044,S,alpha-d-galactose-1-phosphate,HXXFSFRBOHSIMQ-FPRJBGLDSA-N,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0124937994406
1878,#2039,S,beta-d-galactose 6-phosphate,NBSCHQHZLSJFNQ-FPRJBGLDSA-N,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0124937994406
2320,#2531,S,alpha-d-glucose-1-phosphate,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0124937994406
2337,#2553,S,glucosamine 4-phosphate,QWDBGVNDGYUIAC-QZABAPFNSA-N,N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O,0.0,0.0124937994406
2339,#2555,S,d-mannose 1-phosphate,HXXFSFRBOHSIMQ-QTVWNMPRSA-N,O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0124937994406
1630,#1759,S,alpha-d-glucose 6-phosphate,NBSCHQHZLSJFNQ-DVKNGEFBSA-N,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0124937994406
2173,#2363,S,glucosamine 6-phosphate,XHMJOUIAFHJHBW-VFUOTHLCSA-N,N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,0.0,0.0124937994406
2368,#2585,S,alpha-d-mannose 6-phosphate,NBSCHQHZLSJFNQ-PQMKYFCFSA-N,O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,0.0,0.0124937994406
1271,#1362,S,benzylmorphine,RDJGWRFTDZZXSM-RNWLQCGYSA-N,CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.0,0.0124900285155
4759,#5259,S,3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1*3-oxazol-2(3h)-one,ZUJWSOPIDUWELP-UHFFFAOYSA-N,Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1,0.0,0.0124811045825
3018,#3323,S,1-hydroxy-2-s-glutathionyl-3-para-nitrophenoxy-propane,YWXHXYSGHBAIBL-QLFBSQMISA-N,N[C@@H](CCC(=O)N[C@H](CS[C@H](CO)COc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.012474459596
3189,#3509,S,tmr,KGFLZYXDJDOIEE-UHFFFAOYSA-N,CN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1,0.0,0.0124727673829
6254,#6816,S,ditazole,UUCMDZWCRNZCOY-UHFFFAOYSA-N,OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1,0.0,0.0124378576875
3901,#4313,S,sc45647,LPSXGZAUAOMRNU-FZKQIMNGSA-N,C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1,0.0,0.0124205388129
4375,#4868,S,n-[amino(imino)methyl]-2-(2*5-diphenyl-1h-pyrrol-1-yl)acetamide,WVLDNAVUCUAGDP-UHFFFAOYSA-N,N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,0.0,0.0124168777838
2440,#2669,S,c16-fatty-acyl-substrate-mimic,GDVZALUOXPTSHD-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O,0.0,0.0124146323651
3002,#3306,S,4-diphosphocytidyl-2-c-methyl-d-erythritol,YFAUKWZNPVBCFF-GSNOWDBKSA-N,C[C@@](O)(CO)[C@@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O,0.0,0.0124003877863
4546,#5043,S,4-(dimethylamino)butyl imidothiocarbamate,UFYJLJINUGVUHO-UHFFFAOYSA-N,CN(C)CCCCSC(=N)N,0.0,0.0123988864943
5878,#6412,S,[hydroxy(3-phenylpropyl)amino]methanol,GELOPWXSYZDPJT-UHFFFAOYSA-N,OCN(O)CCCc1ccccc1,0.0,0.0123988864943
523,#567,S,moricizine,FUBVWMNBEHXPSU-UHFFFAOYSA-N,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0.0,0.0123535702005
1070,#1143,S,hydralazine,RPTUSVTUFVMDQK-UHFFFAOYSA-N,NNc1nncc2ccccc12,0.0,0.0123516684398
3650,#4041,S,cp-166572* 2-hydroxymethyl-4-(4-n*n-dimethylaminosulfonyl-1-piperazino)-pyrimidine,XDTHNROWHAAVPJ-UHFFFAOYSA-N,CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1,0.0,0.0123498244211
2665,#2924,S,ru82197,WKTQBTSOHBKBRW-WDYNHAJCSA-N,CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.0123494062573
6312,#6877,S,olodaterol,COUYJEVMBVSIHV-SFHVURJKSA-N,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,0.0,0.0123279104009
2018,#2190,S,6-[n-(1-isopropyl-3*4-dihydro-7-isoquinolinyl)carbamyl]-2-naphthalenecarboxamidine,XRHANBWAKSYPEN-UHFFFAOYSA-N,CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,0.0,0.0123252179474
2855,#3144,S,6-[3-(4-morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo-5*6*-dihydro-7h-thienol[2'*3':4*5]pyrrolo[1*2-c]imidazol-7-one,UXGUZFZBZPPZGL-UHFFFAOYSA-N,O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCCN1CCOCC1,0.0,0.0123196756467
5388,#5913,S,n-anthracen-2-yl-5-methyl[1*2*4]triazolo[1*5-a]pyrimidin-7-amine,OXYDLVAOXASTMW-UHFFFAOYSA-N,Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1,0.0,0.0123170362785
4865,#5366,S,1*2*3-trihydroxy-1*2*3*4-tetrahydrobenzo[a]pyrene,GFANZDFKCCJYRF-NSISKUIASA-N,O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O,0.0,0.0123163796961
3967,#4386,S,dronedarone,ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,0.0,0.0123125873506
1912,#2075,S,n-hydroxy-4-[(4-methoxylphenyl)sulfonyl]-2*2-dimethyl-hexahydro-1*4-thiazepine-3(s)-carboxamide,CYYCSKFJEOSZTF-CYBMUJFWSA-N,COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1,0.0,0.0123060652986
5744,#6275,S,para-nitrophenyl phosphonobutanoyl d-alanine,KBXXIYHMPQZHCH-VIFPVBQESA-N,C[C@H](NC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O,0.0,0.01227454748
5475,#6000,S,3-(1-naphthylmethoxy)pyridin-2-amine,SZANYTFSQVBOBA-UHFFFAOYSA-N,Nc1ncccc1OCc1cccc2ccccc12,0.0,0.0122633362189
5766,#6297,S,(2e)-2-({(2s)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid,LDNKNKRRFZRLIG-LBPRGKRZSA-N,O=C(O)CC/C(=N\OC[C@H](NC(=O)COc1ccccc1)C(=O)O)C(=O)O,0.0,0.0122386068106
6285,#6848,S,vorapaxar,ZBGXUVOIWDMMJE-VGNWVOHFSA-N,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,0.0,0.012232969515
3711,#4109,S,niflumic acid,JZFPYUNJRRFVQU-UHFFFAOYSA-N,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0.0,0.0122267482802
5706,#6237,S,19-(cyclopropylamino)-4*6*7*15-tetrahydro-5h-16*1-(azenometheno)-10*14-(metheno)pyrazolo[4*3-o][1*3*9]triazacyclohexadecin-8(9h)-one,HIJNSOUPEZHEMC-UHFFFAOYSA-N,O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1,0.0,0.0122265527025
569,#615,S,thiabendazole,WJCNZQLZVWNLKY-UHFFFAOYSA-N,c1ccc2[nH]c(-c3cscn3)nc2c1,0.0,0.0122228572145
2579,#2827,S,2-dimethylamino-ethyl-diphosphate,QGKJQRINUQGSJM-UHFFFAOYSA-N,CN(C)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0122172217816
4516,#5012,S,3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1h-indol-2-yl)-1h-indazole-6-carbonitrile,WBKUBPBCFYCSRT-UHFFFAOYSA-N,N#Cc1ccc2c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)n[nH]c2c1,0.0,0.0122075285763
255,#275,S,triamterene,FNYLWPVRPXGIIP-UHFFFAOYSA-N,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.0,0.0122046079487
5067,#5578,S,3-amino-3-benzyl-[4.3.0]bicyclo-1*6-diazanonan-2-one,MPJYGQHMIFDQIN-UHFFFAOYSA-N,OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.0121983550489
5200,#5719,S,(2r*4s)-2-[(r)-benzylcarbamoyl-phenylacetyl-methyl]-5*5-dimethyl-thiazolidine-4-carboxylic acid,UDMBRVGTYILYDX-SVFBPWRDSA-N,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O,0.0,0.0121979238465
1896,#2057,S,(2s)-2-[(5-benzofuran-2-yl-thiophen-2-ylmethyl)-(2*4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid,YBULOUKTPCHXAL-XMMPIXPASA-N,O=C(O)[C@@H](Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl,0.0,0.0121810734272
3819,#4224,S,octylphenoxy polyethoxyethanol,UYDLBVPAAFVANX-UHFFFAOYSA-N,CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCO)cc1,0.0,0.0121704572812
5623,#6150,S,6-(cyclohexylmethoxy)-8-isopropyl-9h-purin-2-amine,JABXNQUXGJTKRO-UHFFFAOYSA-N,CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1,0.0,0.0121588828042
2129,#2314,S,2-deoxy-glucose-6-phosphate,UQJFZAAGZAYVKZ-KAZBKCHUSA-N,O=P(O)(O)OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,0.0,0.0121584022418
556,#601,S,nedocromil,RQTOOFIXOKYGAN-UHFFFAOYSA-N,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,0.0,0.0121497623622
5791,#6324,S,para-nitrophenyl 1-thio-beta-d-glucopyranoside,IXFOBQXJWRLXMD-ZIQFBCGOSA-N,O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0.0,0.012136801146
2570,#2818,S,1-(2-deoxy-2-fluoro-3-o-phosphono-beta-l-ribofuranosyl)pyrimidine-2*4(1h*3h)-dione,IFIXUMAFUNKIAA-MLQRGLMKSA-N,O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2F)c(=O)[nH]1,0.0,0.0121309421957
1298,#1394,S,deferasirox,BOFQWVMAQOTZIW-UHFFFAOYSA-N,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,0.0,0.0121110212058
4951,#5458,S,4-{5-[(z)-(2*4-dioxo-1*3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide,JNPRTUHVCHGFHJ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1,0.0,0.0121082430705
4168,#4629,S,incadronic acid,LWRDQHOZTAOILO-UHFFFAOYSA-N,O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O,0.0,0.0121052153409
5725,#6256,S,2-(2-quinolin-3-ylpyridin-4-yl)-1*5*6*7-tetrahydro-4h-pyrrolo[3*2-c]pyridin-4-one,OWFLADWRSCINST-UHFFFAOYSA-N,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,0.0,0.0120832631364
4098,#4546,S,ljp 1082,PIUSLWSYOYFRFR-UHFFFAOYSA-N,NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O,0.0,0.0120807196945
3395,#3745,S,s-hydroxymethyl glutathione,PIUSLWSYOYFRFR-NKWVEPMBSA-N,N[C@@H](CCC(=O)N[C@H](CSCO)C(=O)NCC(=O)O)C(=O)O,0.0,0.0120807196945
518,#562,S,tamoxifen,NKANXQFJJICGDU-UHFFFAOYSA-N,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.0,0.0120718395337
4925,#5430,S,4-bromo-6-(6-hydroxy-1*2-benzisoxazol-3-yl)benzene-1*3-diol,LZACPHWPRDKUPK-UHFFFAOYSA-N,Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1,0.0,0.012044981122
4325,#4818,S,5-(4'-amino-1'-ethyl-5'*8'-difluoro-1'h-spiro[piperidine-4*2'-quinazoline]-1-ylcarbonyl)picolinonitrile,QCFIRACCCDFXIP-UHFFFAOYSA-N,CCN1c2c(F)ccc(F)c2C(=N)NC12CCN(C(=O)C1=CN=C(C#N)CC1)CC2,0.0,0.012039013207
875,#938,S,azlocillin,JTWOMNBEOCYFNV-NFFDBFGFSA-N,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0120358262211
5645,#6173,S,n-isobutyl-n-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid,JIRXORZYIXSWOB-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1,0.0,0.0120058748871
4868,#5369,S,1-((2-hydroxyethoxy)methyl)-5-(3-(benzyloxy)benzyl)-6-hydroxypyrimidine-2*4(1h*3h)-dione,CAWXCABXSPTFRN-UHFFFAOYSA-N,O=c1[nH]c(=O)n(COCCO)c(O)c1Cc1cccc(OCc2ccccc2)c1,0.0,0.011983779259
5853,#6387,S,(1s)-2-oxo-1-phenyl-2-[(1*3*4-trioxo-1*2*3*4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate,NKBDSMREMMRFSI-INIZCTEOSA-N,CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1,0.0,0.0119798956439
3222,#3547,S,carboxylic prpp,OICBXEWBKALHHB-FSIIMWSLSA-N,O=P(O)(O)OC[C@@H]1C[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.0119767514989
3939,#4357,S,phenolphthalein,KJFMBFZCATUALV-UHFFFAOYSA-N,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.0,0.0119690131396
4382,#4875,S,4-(6-hydroxy-benzo[d]isoxazol-3-yl)benzene-1*3-diol,NBTXJDAHLMMIGY-UHFFFAOYSA-N,Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1,0.0,0.0119664249942
1435,#1542,S,methylumbelliferyl sialic acid,KKDWIUJBUSOPGC-CJRKPKEDSA-N,CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)C[C@H]1O,0.0,0.0119356093928
5326,#5850,S,9-(3-iodobenzylamino)-1*2*3*4-tetrahydroacridine,ZUCWQTWGZGIYPV-UHFFFAOYSA-N,Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1,0.0,0.0119348326698
1869,#2028,S,5*10-methylene-6-hydrofolic acid,BHJAPJNOACHPNI-CHWSQXEVSA-N,Nc1nc(=O)c2c([nH]1)N=C[C@@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)CN21,0.0,0.0119229396805
1177,#1266,S,etonitazene,PXDBZSCGSQSKST-UHFFFAOYSA-N,CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1,0.0,0.0119216479361
1458,#1569,S,n*4-dihydroxy-n-oxo-3-(sulfooxy)benzenaminium,XMCCOOONGGUOLA-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1,0.0,0.011899234727
343,#366,S,chlorpromazine,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0118931978941
3664,#4056,S,fructose-6-phosphate,BGWGXPAPYGQALX-KAZBKCHUSA-N,O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O,0.0,0.0118660843
3185,#3505,S,9-butyl-8-(4-methoxybenzyl)-9h-purin-6-amine,NVYATAJRTRFKSW-UHFFFAOYSA-N,CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21,0.0,0.0118565447628
4532,#5029,S,(2s*3s)-3-amino-4-(3*3-difluoropyrrolidin-1-yl)-n*n-dimethyl-4-oxo-2-(trans-4-[1*2*4]triazolo[1*5-a]pyridin-6-ylcyclohexyl)butanamide,JNAZOMVWUGPITI-LNMJFAINSA-N,CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1,0.0,0.0118523221463
5271,#5792,S,2-((4'-hydroxyphenyl)-azo)benzoic acid,DWQOTEPNRWVUDA-UHFFFAOYSA-N,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,0.0,0.0118498206139
4842,#5342,S,[2-(3-dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid,BYVXAUZOTGITQZ-UHFFFAOYSA-N,O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O,0.0,0.0118447178975
4671,#5170,S,n-[(1s)-2-amino-1-(2*4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide,HHOVRZGUSBMKKU-ZDUSSCGKSA-N,CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1,0.0,0.0118394335732
6058,#6606,S,5-(5-(2*6-dichloro-4-(4*5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole,JJDHAOLOHQTGMG-UHFFFAOYSA-N,Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1,0.0,0.0118347145617
3355,#3701,S,fotemustine,YAKWPXVTIGTRJH-QMMMGPOBSA-N,CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O,0.0,0.0118222022429
4879,#5380,S,1-(5-bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea,VRAJWAGCJIXJHQ-YPMHNXCESA-N,CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1O,0.0,0.0118187768385
3496,#3861,S,n-[n-[1-hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanidine,QPQNJAXBPHVASB-QWRGUYRKSA-N,CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N,0.0,0.0117957051843
5763,#6294,S,2-amino-1-methyl-6-phenylimidazo[4*5-b]pyridine,UQVKZNNCIHJZLS-UHFFFAOYSA-N,Cn1c(N)nc2ncc(-c3ccccc3)cc21,0.0,0.0117935538292
4321,#4814,S,3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile,NSSOSHDCWCMNDM-UHFFFAOYSA-N,N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12,0.0,0.0117445504293
2799,#3079,S,lysophosphatidylglycerol,BVJSKAUUFXBDOB-RTWAWAEBSA-N,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO,0.0,0.0117082390934
3176,#3495,S,s-(n-hydroxy-n-bromophenylcarbamoyl)glutathione,OGZMPQOWGQBWAV-JKDFXYPNSA-N,N[C@@H](CCC(=O)N[C@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O,0.0,0.0116766663268
642,#695,S,ribavirin,IWUCXVSUMQZMFG-AFCXAGJDSA-N,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0.0,0.0116750756279
4277,#4768,S,5-[2-(1h-pyrrol-1-yl)ethoxy]-1h-indole,NSZDJRLPCLOQAM-UHFFFAOYSA-N,c1ccn(CCOc2ccc3[nH]ccc3c2)c1,0.0,0.0116741349921
1061,#1134,S,sitagliptin,MFFMDFFZMYYVKS-SECBINFHSA-N,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,0.0,0.0116679519415
1034,#1106,S,diphenidol,OGAKLTJNUQRZJU-UHFFFAOYSA-N,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0.0,0.0116498367861
263,#283,S,nimodipine,UIAGMCDKSXEBJQ-UHFFFAOYSA-N,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.0,0.0116444183514
6321,#6887,S,pinaverium,DDHUTBKXLWCZCO-UHFFFAOYSA-N,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,0.0,0.0116399973631
5174,#5693,S,n-({(2s)-1-[(3r)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide,ANQHSFFUNMTTRS-MOPGFXCFSA-N,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F,0.0,0.0116333495826
4476,#4971,S,2*2'-{[9-(hydroxyimino)-9h-fluorene-2*7-diyl]bis(oxy)}diacetic acid,VOKATEXROYSXDW-UHFFFAOYSA-N,O=C(O)COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)O)ccc1-2,0.0,0.0116308229044
3779,#4181,S,n-ethyl-n-[3-(propylamino)propyl]propane-1*3-diamine,ZFYULDAPZWEGGQ-UHFFFAOYSA-N,CCCNCCCNCCCNCC,0.0,0.0116213271394
5900,#6435,S,4-[(3as*4r*7r*8as*8br)-2-(1*3-benzodioxol-5-ylmethyl)-7-hydroxy-1*3-dioxodecahydropyrrolo[3*4-a]pyrrolizin-4-yl]benzenecarboximidamide,CETLUACQMGBMFH-ZALSBGIRSA-N,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,0.0,0.0115734236315
4194,#4657,S,agomelatine,YJYPHIXNFHFHND-UHFFFAOYSA-N,COc1ccc2cccc(CCNC(C)=O)c2c1,0.0,0.011552403681
6255,#6817,S,diosmin,GZSOSUNBTXMUFQ-YFAPSIMESA-N,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0.0,0.0115300193429
5802,#6335,S,6-bromo-13-thia-2*4*8*12*19-pentaazatricyclo[12.3.1.1~3*7~]nonadeca-1(18)*3(19)*4*6*14*16-hexaene 13*13-dioxide,AWSQADBSXFTFKL-UHFFFAOYSA-N,O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2,0.0,0.0115285301581
4561,#5058,S,4-({4-[(4-aminobut-2-ynyl)oxy]phenyl}sulfonyl)-n-hydroxy-2*2-dimethylthiomorpholine-3-carboxamide,AANXPIMDONQTQF-HNNXBMFYSA-N,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO,0.0,0.0115193882957
5707,#6238,S,6-(2*6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2*3-d]pyrimidin-7(8h)-one,ZIQFYVPVJZEOFS-UHFFFAOYSA-N,Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21,0.0,0.0115036591887
3178,#3497,S,1*5-bis(n-benzyloxycarbonyl-l-leucinyl)carbohydrazide,HGDUWJVGIGLVOH-DNQXCXABSA-N,CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1,0.0,0.0114907771349
5976,#6519,S,n-(trans-4'-nitro-4-stilbenyl)-n-methyl-5-amino-pentanoic acid,QLLZAVDYYAQESE-UHFFFAOYSA-N,CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0.0,0.0114894611761
1210,#1301,S,difenoxin,UFIVBRCCIRTJTN-UHFFFAOYSA-N,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,0.0,0.0114866560325
4040,#4468,S,ataluren,OOUGLTULBSNHNF-UHFFFAOYSA-N,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0.0,0.0114781530574
671,#724,S,dobutamine,JRWZLRBJNMZMFE-UHFFFAOYSA-N,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0.0,0.0114735551178
4945,#5452,S,3-(3-methoxybenzyl)-1h-pyrrolo[2*3-b]pyridine,GHQCCHWTDLTMJT-UHFFFAOYSA-N,COc1cccc(Cc2c[nH]c3ncccc23)c1,0.0,0.0114652458578
6303,#6868,S,trimetazidine,UHWVSEOVJBQKBE-UHFFFAOYSA-N,COc1ccc(CN2CCNCC2)c(OC)c1OC,0.0,0.011449242942
3372,#3722,S,beta-d-arabinofuranose-5'-phosphate,KTVPXOYAKDPRHY-MBMOQRBOSA-N,O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0114386379719
2528,#2769,S,ribose-1-phosphate,YXJDFQJKERBOBM-TXICZTDVSA-N,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0114386379719
3764,#4164,S,(r)-tacrine(10)-hupyridone,ROTFGKJJMRTWBD-HHHXNRCGSA-N,O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,0.0,0.011432309635
3765,#4165,S,(s)-tacrine(10)-hupyridone,ROTFGKJJMRTWBD-MHZLTWQESA-N,O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,0.0,0.011432309635
4357,#4850,S,undeca-3*7-diene-1*3*7*11-tetracarbaldehyde,WRPMDTWVLJJHMV-UHFFFAOYSA-N,O=CCCC/C=C(/C=O)CC/C=C(/C=O)CCC=O,0.0,0.0114282146096
1207,#1298,S,alphamethadol,QIRAYNIFEOXSPW-YLJYHZDGSA-N,CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0114241475239
3609,#3993,S,7*8-dihydroneopterin,AWXJKYFUMOXWCO-INEUFUBQSA-N,Nc1nc(=O)c2c([nH]1)N=C([C@@H](O)[C@H](O)CO)CN2,0.0,0.0114194592461
3649,#4040,S,n-1*2*3*4-tetrahydronaphth-1-yl-2'-[3*5-dimethoxybenzamido]-2'-deoxy-adenosine,FDZQGEIYGFPMOB-USBJVFBQSA-N,COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)c1,0.0,0.0114177362993
5476,#6001,S,(4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2*3-difluoro-6-methoxyphenyl)methanone,JRNJNYBQQYBCLE-UHFFFAOYSA-N,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,0.0,0.0114131346345
1182,#1271,S,2*5-dimethoxy-4-ethylamphetamine,HXJKWPGVENNMCC-UHFFFAOYSA-N,CCc1cc(OC)c(CC(C)N)cc1OC,0.0,0.0114027829841
5055,#5566,S,5-{[1-(2*3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2*4-diamine,XVLUVRFYGVJKGJ-UHFFFAOYSA-N,Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1,0.0,0.0113775311038
3666,#4059,S,4-phospho-d-erythronohydroxamic acid,JJQQOJRGUHNREK-HRFVKAFMSA-N,O=C(NO)[C@@H](O)[C@@H](O)COP(=O)(O)O,0.0,0.0113686304539
3379,#3729,S,lysophosphotidylserine,RPZLJDFLPRHXGM-SLFFLAALSA-N,CCCCCCCCCCCCCC[C@H](O)OC[C@H](O)CO[P@](=O)(O)OC[C@H](N)C(=O)O,0.0,0.0113668041304
5348,#5872,S,n-[(2'*4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine,YZQVXOZCPWWABX-UHFFFAOYSA-N,O=C(O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O,0.0,0.0113591328263
5721,#6252,S,2-(4-chlorobenzylamino)-4-(phenylamino)pyrazolo[1*5-a][1*3*5]triazine-8-carbonitrile,QCVULERVJOYHCP-UHFFFAOYSA-N,N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12,0.0,0.011340518482
4190,#4653,S,gaboxadol,ZXRVKCBLGJOCEE-UHFFFAOYSA-N,O=c1[nH]oc2c1CCNC2,0.0,0.0113373529166
1953,#2119,S,o-(2-acetamido-2-deoxy-alpha-d-galactopyranosyl)-l-serine,REDMNGDGDYFZRE-MPXQLOKASA-N,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC[C@@H](N)C(=O)O,0.0,0.0113371554762
1155,#1244,S,methadyl acetate,XBMIVRRWGCYBTQ-UHFFFAOYSA-N,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0113343447447
1223,#1314,S,betacetylmethadol,XBMIVRRWGCYBTQ-GCJKJVERSA-N,CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0113343447447
1254,#1345,S,alphacetylmethadol,XBMIVRRWGCYBTQ-XMSQKQJNSA-N,CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0113343447447
1030,#1102,S,levomethadyl acetate,XBMIVRRWGCYBTQ-AVRDEDQJSA-N,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0113343447447
6352,#6948,S,4-phenylfentanyl,BXCJXJLHYMWMQU-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(c2ccccc2)CCN(CCc2ccccc2)CC1,0.0,0.011328805238
3538,#3910,S,shikimate-3-phosphate,QYOJSKGCWNAKGW-HCWXCVPCSA-N,O=C(O)C1=C[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)C1,0.0,0.0113149378449
5837,#6371,S,n-(3*5-dimethoxyphenyl)imidodicarbonimidic diamide,VQKIGKHIRBCYNE-UHFFFAOYSA-N,COc1cc(NC(=N)NC(=N)N)cc(OC)c1,0.0,0.0113098667935
4009,#4430,S,sitamaquine,RVAKDGYPIVSYEU-UHFFFAOYSA-N,CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12,0.0,0.0112960599363
5979,#6522,S,2-amino-3-(1-hydroperoxy-1h-indol-3-yl)propan-1-ol,WLTOGJLLRPHRCR-VIFPVBQESA-N,N[C@H](CO)Cc1cn(OO)c2ccccc12,0.0,0.0112875793129
2924,#3218,S,pterin-6-yl-methyl-monophosphate,AJXFJEHKGGCFNM-UHFFFAOYSA-N,Nc1nc2ncc(COP(=O)(O)O)nc2c(=O)[nH]1,0.0,0.011286791414
537,#582,S,furosemide,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0.0,0.011276813224
2845,#3132,S,cra_10950,NSUDDASMRZSVON-UHFFFAOYSA-N,CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O,0.0,0.0112702753395
3878,#4287,S,oregon green 488 carboxylate,BRJCLSQFZSHLRL-UHFFFAOYSA-N,O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1,0.0,0.0112661318853
4106,#4555,S,pradefovir mesylate,GWNHAOBXDGOXRR-HJFSHJIFSA-N,Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1,0.0,0.011263364926
2573,#2821,S,d-myo-inositol-1*4-bisphosphate,PELZSPZCXGTUMR-HYDKFDCNSA-N,O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.011263099499
2401,#2624,S,inositol 1*3-bisphosphate,PUVHMWJJTITUGO-KNBDEEDGSA-N,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O,0.0,0.011263099499
347,#370,S,raloxifene,GZUITABIAKMVPG-UHFFFAOYSA-N,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0,0.0112528661266
5440,#5965,S,4-[3-(1*4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2h)-one,HGEPGGJUGUMFHT-UHFFFAOYSA-N,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1,0.0,0.0112450541928
3110,#3417,S,9-butyl-8-(3-methoxybenzyl)-9h-purin-6-amine,BWLWUGBHOXIUBP-UHFFFAOYSA-N,CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21,0.0,0.0112276347354
5751,#6282,S,2-{[4-(4-pyridin-4-yl-1h-pyrazol-3-yl)phenoxy]methyl}quinoline,VRWJZGHUCOFGPZ-UHFFFAOYSA-N,c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1,0.0,0.0112167615443
5752,#6283,S,2-{[4-(1-methyl-4-pyridin-4-yl-1h-pyrazol-3-yl)phenoxy]methyl}quinoline,AZEXWHKOMMASPA-UHFFFAOYSA-N,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,0.0,0.0112167615443
5761,#6292,S,4-{[(z)-(5-oxo-2-phenyl-1*3-oxazol-4(5h)-ylidene)methyl]amino}butanoic acid,NWPKPRWNDVEPNY-UHFFFAOYSA-N,O=C(O)/C=C/CN/C=C1\N=C(c2ccccc2)OC1=O,0.0,0.0112150060013
1821,#1974,S,8-benzyl-2-hydroperoxy-2-(4-hydroxy-benzyl)-6-(4-hydroxy-phenyl)-2h-imidazo[1*2-a]pyrazin-3-one,HOSWCJDTHOAORT-AREMUKBSSA-N,O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@]1(Cc1ccc(O)cc1)OO,0.0,0.0111945820972
4284,#4775,S,(2s)-2-[3-(aminomethyl)phenyl]-3-{(s)-hydroxy[(1r)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid,CTQDLSDUHUFBQW-LEWJYISDSA-N,CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,0.0,0.0111820688471
6173,#6728,S,ruxolitinib,HFNKQEVNSGCOJV-OAHLLOKOSA-N,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,0.0,0.0111622363329
603,#653,S,olopatadine,JBIMVDZLSHOPLA-UHFFFAOYSA-N,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,0.0,0.0111612249166
573,#620,S,naftifine,OZGNYLLQHRPOBR-UHFFFAOYSA-N,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,0.0,0.0111395483837
5024,#5535,S,6-(3-aminophenyl)-n-(tert-butyl)-2-(trifluoromethyl)quinazolin-4-amine,XQKJVNGGVLHNLA-UHFFFAOYSA-N,CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12,0.0,0.0111379669979
1929,#2093,S,3-aza-2*3-dihydrogeranyl diphosphate,UWHNDWYDKGVRGE-UHFFFAOYSA-N,CC(C)=CCCN(C)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0111303180456
1052,#1125,S,olsalazine,QQBDLJCYGRGAKP-UHFFFAOYSA-N,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,0.0,0.011122148484
1556,#1676,S,1-o-[o-nitrophenyl]-beta-d-galactopyranose,KUWPCJHYPSUOFW-SVNGYHJRSA-N,O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0111014898866
5370,#5895,S,[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-acetic acid,GNSLACGSDSJAIQ-UHFFFAOYSA-N,O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,0.0,0.0110807111487
4758,#5258,S,2-[({2-[(1z)-3-(dimethylamino)prop-1-enyl]-4-fluorophenyl}sulfonyl)amino]-5*6*7*8-tetrahydronaphthalene-1-carboxylic acid,CTZLIARLNXSXGL-UHFFFAOYSA-N,CN(C)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2,0.0,0.0110588911921
2049,#2222,S,isopentyl pyrophosphate,IPFXNYPSBSIFOB-UHFFFAOYSA-N,CC(C)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0110429544002
1395,#1498,S,(2z)-2-(benzoylamino)-3-[4-(2-bromophenoxy)phenyl]-2-propenoic acid,WLPJLQNKCJWAFL-UHFFFAOYSA-N,O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1,0.0,0.0110373012722
1424,#1531,S,d-4-phosphoerythronic acid,ZCZXOHUILRHRQJ-STHAYSLISA-N,O=C(O)[C@H](O)[C@@H](O)COP(=O)(O)O,0.0,0.0110369827598
2133,#2318,S,4-hydroxy-l-threonine-5-monophosphate,FKHAKIJOKDGEII-HRFVKAFMSA-N,N[C@H](C(=O)O)[C@@H](O)COP(=O)(O)O,0.0,0.0110369827598
4986,#5496,S,n~2~-[(benzyloxy)carbonyl]-n-[(1s*2s)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-l-leucinamide,ZUWYQZGBCBSHFK-HSQYWUDLSA-N,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](C)O,0.0,0.0110353333876
422,#455,S,cinnarizine,DERZBLKQOCDDDZ-UHFFFAOYSA-N,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,0.011018069461
5592,#6119,S,4-(1h-imidazol-1-yl)phenol,CYKCUAPYWQDIKR-UHFFFAOYSA-N,Oc1ccc(-n2ccnc2)cc1,0.0,0.0110069764778
296,#317,S,streptozocin,ZSJLQEPLLKMAKR-GKHCUFPYSA-N,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0109977982938
4907,#5412,S,(2r)-4*4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid,CGGNZMVODZPHHK-SNVBAGLBSA-N,O=C(O)[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-],0.0,0.0109950760379
5818,#6351,S,(4-bromophenyl)[4-({(2e)-4-[cyclopropyl(methyl)amino]but-2-enyl}oxy)phenyl]methanone,JAZMZJDLZUDIDG-UHFFFAOYSA-N,CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1,0.0,0.0109425336123
5371,#5896,S,[2-(5-mercapto-[1*3*4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester,AWAKNMKLVLWIIQ-OAHLLOKOSA-N,O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc(S)s1,0.0,0.010939844884
5386,#5911,S,(2s)-2-{[3-(3-aminophenyl)imidazo[1*2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol,PUMVONFFLKPPIM-CQSZACIVSA-N,CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1,0.0,0.010933522135
4240,#4713,S,ambroxol,JBDGDEWWOUBZPM-XYPYZODXSA-N,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,0.0,0.0109161883593
2086,#2264,S,6-[n-(4-ethyl-1*2*3*4-tetrahydro-6-isoquinolinyl)carbamyl]-2-naphthalenecarboxamidine,LVNMYQLXKMSQTG-AWEZNQCLSA-N,CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,0.0,0.0109158335254
3486,#3851,S,5-(6-d-ribitylamino-2*4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid,BMATWAHJJFXMFA-HBNTYKKESA-N,O=P(O)(O)CCCCCc1c(O)nc(O)nc1NC[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0109146442264
3568,#3946,S,al6528,FBBLOSCXOZYUSS-UHFFFAOYSA-N,COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,0.0,0.0109117254615
1157,#1246,S,antipyrine,VEQOALNAAJBPNY-UHFFFAOYSA-N,Cc1cc(=O)n(-c2ccccc2)n1C,0.0,0.0109092667699
5079,#5593,S,4-methyl-n-methyl-n-(2-phenyl-2h-pyrazol-3-yl)benzenesulfonamide,KRHPBWNETCEFGS-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1,0.0,0.0108963642269
3704,#4101,S,1-deoxy-1-acetylamino-beta-d-gluco-2-heptulopyranosonamide,BUPVODXECQDZQR-MNDKRXPHSA-N,CC(=O)N[C@]1(C(N)=O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0108825489879
5651,#6180,S,1-(2-cyclopropylethyl)-3-(1*1-dioxido-2h-1*2*4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1h)-one,QEMCDXCXSVPAAB-UHFFFAOYSA-N,O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1,0.0,0.0108692981303
4664,#5163,S,1-(5-chloro-2-methoxyphenyl)-3-{6-[2-(dimethylamino)-1-methylethoxy]pyrazin-2-yl}urea,GIAYFZLMPSVQDV-NSHDSACASA-N,COc1ccc(Cl)cc1NC(=O)Nc1cncc(O[C@@H](C)CN(C)C)n1,0.0,0.0108606126159
5372,#5897,S,2-[3-(5-mercapto-[1*3*4]thiadiazol-2yl)-ureido]-n-methyl-3-pentafluorophenyl-propionamide,HZAXNPDJVFUGDS-BYPYZUCNSA-N,CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1,0.0,0.0108541958034
5916,#6457,S,3-pyridin-4-yl-2*4-dihydro-indeno[1*2-.c.] pyrazole,VLPMRZSKJUTRBQ-IBGZPJMESA-N,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12,0.0,0.010853536427
2345,#2561,S,cra_1802,JOGOACSSLJEREC-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1,0.0,0.0108526451513
4576,#5073,S,(2s)-2-[3-(aminomethyl)phenyl]-3-{(r)-hydroxy[(1r)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid,WFFOOKSVFDUPDH-FCHUYYIVSA-N,CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,0.0,0.0108489347622
1274,#1366,S,metrizamide,DTZMSDADRKLCQE-RFMXWLSYSA-N,CC(=O)Nc1c(I)c(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I,0.0,0.0108402287588
6049,#6597,S,2*6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2n-methyl-2h-tetrazol-5-yl]-phenol,RVZKQTQAFHEOKT-UHFFFAOYSA-N,Cc1cc(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)on1,0.0,0.0108328433707
975,#1044,S,procarbazine,CPTBDICYNRMXFX-UHFFFAOYSA-N,CNNCc1ccc(C(=O)NC(C)C)cc1,0.0,0.0108225625008
1456,#1567,S,ethyl dihydrogen diphosphate,OJDJHGIXNZPZFD-UHFFFAOYSA-N,CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0108150560409
3941,#4359,S,thenalidine,KLOHYVOVXOUKQI-UHFFFAOYSA-N,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,0.0,0.0108079463243
2208,#2405,S,xv638,JDALSSGOBMTZEP-WLPVSNDTSA-N,O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1,0.0,0.0108057903126
6031,#6578,S,9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3'*2':4*5]pyrrolo[1*2-c]pyrimidin-4-ol,RTHKPHCVZVYDFN-UHFFFAOYSA-N,Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1,0.0,0.0108050666749
5759,#6290,S,para-nitrophenylphosphonobutanoyl-glycine,WLNKGRQBMNPVSJ-UHFFFAOYSA-N,O=C(O)CNC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0107890190557
3835,#4241,S,s-methyl-glutathione,QTQDDTSVRVWHMO-BQBZGAKWSA-N,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,0.0,0.0107800662518
2109,#2292,S,5-[2*3-dichloro-4-(5-{1-[2-(2-guanidino-4-methyl-pentanoylamino)-acetyl]-piperidin-4-yl}-1-methyl-1h-pyrazol-3-yl)-phenoxymethyl]-furan-2-carboxylic acid,VNZHOIDQBPFEJU-OAQYLSRUSA-N,CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1,0.0,0.0107696726918
675,#728,S,clofazimine,WDQPAMHFFCXSNU-UHFFFAOYSA-N,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0.0,0.0107626700774
1671,#1802,S,ribose-5-phosphate,PPQRONHOSHZGFQ-LMVFSUKVSA-N,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0107576847076
3847,#4254,S,imidazopyridazin 1,IVUBNTNWKIPCPS-UHFFFAOYSA-N,CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1,0.0,0.0107293706387
2495,#2731,S,(1-methyl-1h-imidazol-2-yl)-(3-methyl-4-{3-[(pyridin-3-ylmethyl)-amino]-propoxy}-benzofuran-2-yl)-methanone,VZBQJKIOAOUYJL-UHFFFAOYSA-N,Cc1c(C(=O)c2nccn2C)oc2cccc(OCCCNCc3cccnc3)c12,0.0,0.0107186008245
290,#311,S,methylphenidate,DUGOZIWVEXMGBE-UHFFFAOYSA-N,COC(=O)C(c1ccccc1)C1CCCCN1,0.0,0.0107103073969
4213,#4680,S,dexmethylphenidate,DUGOZIWVEXMGBE-CHWSQXEVSA-N,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,0.0,0.0107103073969
5730,#6261,S,1-(9-ethyl-9h-carbazol-3-yl)-n-methylmethanamine,LBPNOEAFWYTTEB-UHFFFAOYSA-N,CCn1c2ccccc2c2cc(CNC)ccc21,0.0,0.0106885982677
1457,#1568,S,4-hydroxy-3-methyl butyl diphosphate,URURINNTPGGDIV-YFKPBYRVSA-N,C[C@H](CO)CCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0106866266578
395,#427,S,nortriptyline,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,CNCCC=C1c2ccccc2CCc2ccccc21,0.0,0.0106769213453
3199,#3522,S,4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-n-(3-chloro-4-methylphenyl)pyrimidin-2-amine,RHOOHUMOHVIXEF-UHFFFAOYSA-N,Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl,0.0,0.0106759751216
953,#1020,S,diclofenamide,GJQPMPFPNINLKP-UHFFFAOYSA-N,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0.0,0.0106681007892
272,#292,S,eszopiclone,GBBSUAFBMRNDJC-INIZCTEOSA-N,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0.0,0.0106663750485
1004,#1074,S,zopiclone,GBBSUAFBMRNDJC-UHFFFAOYSA-N,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0.0,0.0106663750485
382,#409,S,bentiromide,SPPTWHFVYKCNNK-FQEVSTJZSA-N,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,0.0,0.0106615498662
4717,#5216,S,n~3~-benzylpyridine-2*3-diamine,MUKAGFLFIMVSQN-UHFFFAOYSA-N,Nc1ncccc1NCc1ccccc1,0.0,0.0106558585539
2306,#2513,S,n-pyridoxyl-glycine-5-monophosphate,FEVQWBMNLWUBTF-UHFFFAOYSA-N,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O,0.0,0.0106523446739
6229,#6791,S,dimetotiazine,VWNWVCJGUMZDIU-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,0.0,0.0106522142887
1537,#1652,S,tl-3-093,QLOIOASGERKBSU-NYVOZVTQSA-N,CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1,0.0,0.0106363864616
198,#213,S,amitriptyline,KRMDCWKBEZIMAB-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0.0,0.0106202764437
491,#529,S,pemetrexed,WBXPDJSOTKVWSJ-ZDUSSCGKSA-N,Nc1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1,0.0,0.0106123127043
5474,#5999,S,3-fluoro-n-1h-indol-5-yl-5-morpholin-4-ylbenzamide,VMLSXFMXUNVCSK-UHFFFAOYSA-N,O=C(Nc1ccc2[nH]ccc2c1)c1cc(F)cc(N2CCOCC2)c1,0.0,0.0106069110334
4370,#4863,S,3-(2-aminoquinazolin-6-yl)-4-methyl-n-[3-(trifluoromethyl)phenyl]benzamide,YEIASMOUYNOXGA-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1,0.0,0.010605385527
5399,#5924,S,3-methoxy-6-[4-(3-methylphenyl)-1-piperazinyl]pyridazine,DDOAUTHWSCUHQA-UHFFFAOYSA-N,COc1ccc(N2CCN(c3cccc(C)c3)CC2)nn1,0.0,0.0105838421732
3521,#3889,S,5-[(4-methylphenyl)sulfanyl]-2*4-quinazolinediamine,UOJFGEAPSYQDIP-UHFFFAOYSA-N,Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1,0.0,0.0105830738321
4789,#5289,S,2*3-dimethoxy-12h-[1*3]dioxolo[5*6]indeno[1*2-c]isoquinolin-6-ium,LXDREMZQGAILJU-UHFFFAOYSA-N,COc1cc2cnc3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2,0.0,0.0105674667284
904,#968,S,butenafine,ABJKWBDEJIDSJZ-UHFFFAOYSA-N,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,0.0,0.0105663845316
3975,#4394,S,lefradafiban,PGCFXITVMNNKON-ROUUACIJSA-N,COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(=N)NC(=O)OC)cc3)cc2)NC1=O,0.0,0.0105644660071
4308,#4801,S,6-(2-hydroxy-cyclopentyl)-7-oxo-heptanamidine,FCDJKFJACUMSOZ-AXFHLTTASA-N,N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O,0.0,0.0105413189158
6302,#6867,S,vortioxetine,YQNWZWMKLDQSAC-UHFFFAOYSA-N,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,0.0,0.0105170756578
2784,#3059,S,1-(4-tert-butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid,BVNQCAHTTOIOEK-QWHCGFSZSA-N,CC(C)(C)NC(=O)N1CCN(C(=O)N[C@@H](C(=O)O)[C@H](C=O)CCCNC(=N)N)CC1,0.0,0.010514555499
5564,#6090,S,2-(2-methylphenyl)-1h-indole-5-carboximidamide,YOZKTHGEOJHIDP-UHFFFAOYSA-N,Cc1ccccc1-c1cc2cc(C(=N)N)ccc2[nH]1,0.0,0.0105136670172
4363,#4856,S,2-(2-methylphenyl)-1h-indole-6-carboximidamide,ZRYXDGAKQGRHFG-UHFFFAOYSA-N,Cc1ccccc1-c1cc2ccc(C(=N)N)cc2[nH]1,0.0,0.0105136670172
4368,#4861,S,2-(3-methylphenyl)-1h-indole-5-carboximidamide,KJUSXMYSVXZFDJ-UHFFFAOYSA-N,Cc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1,0.0,0.0105136670172
1508,#1623,S,phosphoaspartate,IXZNKTPIYKDIGG-REOHCLBHSA-N,N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O,0.0,0.0104993861169
3120,#3428,S,2-amino-3-hydroxy-3-phosphonooxy-propionic acid,JVLKWZAWYDOHCD-NPKIIWCNSA-N,N[C@H](C(=O)O)[C@H](O)OP(=O)(O)O,0.0,0.0104993861169
4202,#4666,S,esmirtazapine,RONZAEMNMFQXRA-MRXNPFEDSA-N,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,0.0,0.010474877432
242,#261,S,mirtazapine,RONZAEMNMFQXRA-UHFFFAOYSA-N,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.0,0.010474877432
337,#360,S,montelukast,UCHDWCPVSPXUMX-JGCGQSQUSA-N,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0.0,0.010470523499
2722,#2987,S,bia,KVIVJQWOYSWCCZ-UHFFFAOYSA-N,O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1,0.0,0.0104645574465
5315,#5839,S,n-(tert-butyl)-3*5-dimethyl-n'-[(5-methyl-2*3-dihydro-1*4-benzodioxin-6-yl)carbonyl]benzohydrazide,JGJACZABNQGPMT-UHFFFAOYSA-N,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c1,0.0,0.0104583371431
4601,#5098,S,5-phenyl-1h-indazol-3-amine,ZCUSNQPYUNLATP-UHFFFAOYSA-N,Nc1n[nH]c2ccc(-c3ccccc3)cc12,0.0,0.0104573499411
5935,#6476,S,2-({2-[(3r)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4h)-yl}methyl)benzonitrile,OYNURZXTLNNKAP-QGZVFWFLSA-N,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O,0.0,0.010445933789
2481,#2713,S,5-phosphoarabinonic acid,HNECGPFIYSOYHF-UZBSEBFBSA-N,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0104436716065
2344,#2560,S,1-(2*6-dichlorophenyl)-5-(2*4-difluorophenyl)-7-piperazin-1-yl-3*4-dihydroquinazolin-2(1h)-one,YAWZIQKDHQIHOS-UHFFFAOYSA-N,O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl,0.0,0.0104303602129
4228,#4700,S,lornoxicam,WLHQHAUOOXYABV-UHFFFAOYSA-N,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0.0,0.0104294000193
413,#445,S,zanamivir,ARAIBEBZBOPLMB-UFGQHTETSA-N,CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0,0.010427929461
148,#161,S,chlorotrianisene,BFPSDSIWYFKGBC-UHFFFAOYSA-N,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0.0,0.0104204323143
4141,#4598,S,cariprazine,KPWSJANDNDDRMB-QAQDUYKDSA-N,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,0.0,0.0104147894308
554,#599,S,apomorphine,VMWNQDUVQKEIOC-CYBMUJFWSA-N,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0,0.0103945266455
5377,#5902,S,n~3~-[3-(1h-indol-6-yl)benzyl]pyridine-2*3-diamine,LPQUIIHPUGDHJK-UHFFFAOYSA-N,Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1,0.0,0.0103927413002
4903,#5407,S,(1s)-1*2*3*4-tetrahydro-benzo[c]phenanthrene-2*3*4-triol,WCUHTHVUZQCBTI-KBAYOESNSA-N,O[C@@H]1Cc2c(ccc3ccc4ccccc4c23)[C@@H](O)[C@@H]1O,0.0,0.0103887990117
3999,#4419,S,bifeprunox,CYGODHVAJQTCBG-UHFFFAOYSA-N,O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1,0.0,0.0103862797841
6278,#6841,S,bisacodyl,KHOITXIGCFIULA-UHFFFAOYSA-N,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0.0,0.0103686461225
4165,#4626,S,rivaroxaban,KGFYHTZWPPHNLQ-AWEZNQCLSA-N,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,0.0,0.010367128998
811,#870,S,oxaprozin,OFPXSFXSNFPTHF-UHFFFAOYSA-N,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0.0,0.010356914252
3820,#4226,S,bis(hexamethylene)triamine,MRNZSTMRDWRNNR-UHFFFAOYSA-N,NCCCCCCNCCCCCCN,0.0,0.0103469341993
4657,#5155,S,n-[5-(1*1-dioxidoisothiazolidin-2-yl)-1h-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide,ZXYIRNXOAJYLCU-UHFFFAOYSA-N,O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12,0.0,0.0103308334947
1152,#1241,S,aprindine,NZLBHDRPUJLHCE-UHFFFAOYSA-N,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,0.0,0.0103166121989
5958,#6501,S,3-[[(methylamino)sulfonyl]amino]-2-oxo-6-phenyl-n-[3*3*3-trifluoro-1-(1-methylethyl)-2-oxophenyl]-1(2h)-pyridine acetamide,MYFMPKCOIMRDDD-KRWDZBQOSA-N,CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O,0.0,0.0103091904894
1069,#1142,S,arformoterol,BPZSYCZIITTYBL-YJYMSZOUSA-N,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0.0,0.0103086605668
804,#862,S,formoterol,BPZSYCZIITTYBL-UHFFFAOYSA-N,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0.0,0.0103086605668
4715,#5214,S,n-ethyl-n-isopropyl-3-methyl-5-{[(2s)-2-(pyridin-4-ylamino)propyl]oxy}benzamide,JMPSZYHYDMQFEO-KRWDZBQOSA-N,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,0.0,0.0103014921769
5805,#6338,S,3-[2-bromo-4-(1h-pyrazolo[3*4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile,YYGZQXRLQMFHDH-UHFFFAOYSA-N,Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1,0.0,0.0102767767385
5691,#6221,S,2-deoxy-3*4-bis-o-[3-(4-hydroxyphenyl)propanoyl]-l-threo-pentaric acid,VJLMRHSHSNLOGC-PGRDOPGGSA-N,O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,0.0,0.0102746281773
5915,#6456,S,(2s)-1-{[5-(3-methyl-1h-indazol-5-yl)pyridin-3-yl]oxy}-3-phenylpropan-2-amine,BPNUQXPIQBZCMR-IBGZPJMESA-N,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,0.0,0.0102713834494
5187,#5706,S,(s)-2-chloro-n-(1-(2-(2-hydroxyethylamino)-2-oxoethyl)-2-oxo-1*2*3*4-tetrahydroquinolin-3-yl)-6h-thieno[2*3-b]pyrrole-5-carboxamide,VUKPNWLGSLOHIF-AWEZNQCLSA-N,O=C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO,0.0,0.010270094499
5581,#6108,S,7-[2-methoxy-1-(methoxymethyl)ethyl]-7h-pyrrolo[3*2-f] quinazoline-1*3-diamine,MQTGHZCEDQNMOZ-UHFFFAOYSA-N,COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21,0.0,0.0102637475356
168,#181,S,atomoxetine,VHGCDTVCOLNTBX-QGZVFWFLSA-N,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,0.0,0.0102613884956
4342,#4835,S,3-[3-chloro-5-(5-{[(1s)-1-phenylethyl]amino}isoxazolo[5*4-c]pyridin-3-yl)phenyl]propan-1-ol,MMGKIHLBFPJYJL-HNNXBMFYSA-N,C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1,0.0,0.0102527001873
5588,#6115,S,2-amino-4-fluoro-5-[(1-methyl-1h-imidazol-2-yl)sulfanyl]-n-(1*3-thiazol-2-yl)benzamide,YUCYMQBDBXVNCE-UHFFFAOYSA-N,Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F,0.0,0.0102474559098
751,#805,S,cyclobenzaprine,JURKNVYFZMSNLP-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,0.0,0.0102397780865
513,#557,S,pirenzepine,RMHMFHUVIITRHF-UHFFFAOYSA-N,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0.0,0.0102333771065
532,#577,S,flurazepam,SAADBVWGJQAEFS-UHFFFAOYSA-N,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0.0,0.0102326869965
2335,#2550,S,gluco-phenylimidazole,DLVNFMROYKHANV-XQHKEYJVSA-N,OC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)c2nc(-c3ccccc3)cn21,0.0,0.0102172242478
4344,#4837,S,n-{2-[6-(2*4-diamino-6-ethylpyrimidin-5-yl)-2*2-dimethyl-3-oxo-2*3-dihydro-4h-1*4-benzothiazin-4-yl]ethyl}acetamide,RMEVNJZCKDVVND-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)S2,0.0,0.0102048870176
5369,#5894,S,+/-methyl 4-(aminoiminomethyl)-beta-[3- inh (aminoimino)phenyl]benzene pentanoate,PVALLOSAENRPQO-INIZCTEOSA-N,COC(=O)C[C@H](CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1,0.0,0.0102042658255
5358,#5882,S,n-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1h-indole-2-carboxamide,GIPCBGDQVGKMPO-UHFFFAOYSA-N,COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1,0.0,0.0102041931823
1543,#1659,S,nd1-phosphonohistidine,VOHVXLVXSYAFOA-YFKPBYRVSA-N,N[C@@H](Cc1cncn1P(=O)(O)O)C(=O)O,0.0,0.0101983584464
5408,#5933,S,2-{4-[(4-imidazo[1*2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-n-methylacetamide,AJLILYAPRHIFAS-UHFFFAOYSA-N,CNC(=O)CN1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1,0.0,0.0101945716888
303,#325,S,bendroflumethiazide,HDWIHXWEUNVBIY-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0.0,0.0101939504966
5272,#5793,S,n-{[2-({[1-(4-carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine,DKQZZKSBRCTCQU-QFIPXVFZSA-N,O=C(O)CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)OCC(=O)NCCc1ccccc1,0.0,0.0101709635928
3868,#4277,S,moxalactam (hydrolyzed),ZTOQXKUYWZBJLG-XNAIMREJSA-N,C=C1CO[C@H]([C@@](NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)(OC)C(=O)O)N=C1C(=O)O,0.0,0.0101704504341
1785,#1934,S,3-(4-fluorophenyl)-1-hydroxy-2-(pyridin-4-yl)-1h-pyrrolo[3*2-b]pyridine,ZSMYZLKEZDYVPI-UHFFFAOYSA-N,On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21,0.0,0.0101643269882
2435,#2664,S,4-[3-methylsulfanylanilino]-6*7-dimethoxyquinazoline,FUSDVOSGGMBSMK-UHFFFAOYSA-N,COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC,0.0,0.0101383719593
4354,#4847,S,1-ethyl-n-(phenylmethyl)-4-(tetrahydro-2h-pyran-4-ylamino)-1h-pyrazolo[3*4-b]pyridine-5-carboxamide,QZGJNFBMYYEFGM-UHFFFAOYSA-N,CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21,0.0,0.0101332003251
5026,#5537,S,phenyl-5-(1h-pyrazol-3-yl)-1*3-thiazole,NRAHRUHGPGBWSI-UHFFFAOYSA-N,c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1,0.0,0.0101330513135
6084,#6633,S,1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'h-spiro[piperidine-4*2'-quinazolin]-4'-amine,SFPCNWQWKOUNRT-UHFFFAOYSA-N,N=C1NC2(CCN(C(=O)c3ccc(CN)cc3)CC2)Nc2cccc(F)c21,0.0,0.0101314634085
443,#477,S,doxazosin,RUZYUOTYCVRMRZ-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0.0,0.0101186409593
4911,#5416,S,{(2z)-4-amino-2-[(4-methoxyphenyl)imino]-2*3-dihydro-1*3-thiazol-5-yl}(4-methoxyphenyl)methanone,XQKUGFIWKSKCDL-UHFFFAOYSA-N,COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)cc3)s2)cc1,0.0,0.0101161049679
687,#740,S,terbinafine,DOMXUEMWDBAQBQ-UHFFFAOYSA-N,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0.0,0.0101138614118
1518,#1633,S,glycyl-l-a-aminopimelyl-e-(d-2-aminoethyl)phosphonate,KXPXHSULSFESIR-JGVFFNPUSA-N,C[C@@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)[PH](=O)O,0.0,0.010106202215
4484,#4979,S,7-amino-2-tert-butyl-4-{[2-(1h-imidazol-4-yl)ethyl]amino}pyrido[2*3-d]pyrimidine-6-carboxamide,XESUNWBIAADLPI-UHFFFAOYSA-N,CC(C)(C)c1nc(NCCc2c[nH]cn2)c2cc(C(N)=O)c(N)nc2n1,0.0,0.0101037845016
372,#395,S,nitazoxanide,YQNQNVDNTFHQSW-UHFFFAOYSA-N,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.0,0.0100758327171
4862,#5363,S,[[(3r*4r*5s*6r)-3-(butanoylamino)-4*5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate,ITVRELFVFCOUMV-NMFUWQPSSA-N,CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.010073849
2623,#2877,S,n-acetyl-n'-beta-d-glucopyranosyl urea,UQKBNLXZEGBQAF-RLMOJYMMSA-N,CC(=O)NC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0100570060313
5585,#6112,S,2-(3*5-dimethylphenyl)-1*3-benzoxazole,BIHLSRJPJFOESJ-UHFFFAOYSA-N,Cc1cc(C)cc(-c2nc3ccccc3o2)c1,0.0,0.0100564975291
2817,#3099,S,violaxanthin,SZCBXWMUOPQSOX-PUJYBPSASA-N,CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,0.0,0.0100556574762
4110,#4562,S,kw-7158,NAFSYPCVPLWHFY-HNNXBMFYSA-N,C[C@](O)(C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O)C(F)(F)F,0.0,0.0100503433496
4953,#5460,S,4-{5-[(z)-(2-imino-4-oxo-1*3-thiazolidin-5-ylidene)methyl]-2-furyl}-n-methylbenzenesulfonamide,FJJJERLTHDXEPT-UHFFFAOYSA-N,CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1,0.0,0.0100320801139
1704,#1838,S,5-phospho-d-arabinohydroxamic acid,OHQFMJPEBPCIEQ-PZGQECOJSA-N,O=C(NO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O,0.0,0.0100164962932
2913,#3207,S,glucose-6-phosphate,VFRROHXSMXFLSN-KCDKBNATSA-N,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.0100164962932
4056,#4487,S,elsamitrucin,MGQRRMONVLMKJL-KWJIQSIXSA-N,CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)[C@@H]1N,0.0,0.010000933893
2280,#2484,S,n-[5'-o-phosphono-ribofuranosyl]-2-[2-hydroxy-2-[4-[glutamic acid]-n-carbonylphenyl]-3-[2-amino-4-hydroxy-quinazolin-6-yl]-propanylamino]-acetamide,QZUCAWXKEZPFBV-RCQHZQLASA-N,Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,0.0,0.00997431855649
5065,#5576,S,n-(5*6-diphenylfuro[2*3-d]pyrimidin-4-yl)glycine,VXTCEUDVOCLEJG-UHFFFAOYSA-N,O=C(O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.00993430335075
1005,#1075,S,tubocurarine,JFJZZMVDLULRGK-URLMMPGGSA-O,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,0.0,0.00991677399725
2839,#3124,S,phosphomethylphosphonic acid guanosyl ester,OCJWYBKRHNXUME-FCIPNVEPSA-N,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.00990558043122
3014,#3319,S,2-[4-[[(s)-1-[[(s)-2-[[(rs)-3*3*3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl]pyrrolidin-1-yl-]carbonyl]-2-methylpropyl]aminocarbonyl]benzoylamino]acetic acid,MRTSIBBMOWLRPY-MISYRCLQSA-N,CC(C)[C@@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C,0.0,0.00988232344389
692,#745,S,vardenafil,SECKRCOLJRRGGV-UHFFFAOYSA-N,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,0.0,0.0098543073982
6040,#6588,S,[[(3r*4r*5s*6r)-4*5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] n-phenylcarbamate,NUNQIQQEEPOGDJ-DTZQCDIJSA-N,CCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.00984783377498
2680,#2940,S,c-(1-azido-alpha-d-glucopyranosyl) formamide,LAKOUYZWWLMCSL-IEMWZLDZSA-N,[N-]=[N+]=N[C@@]1([C@@H](N)O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0098441792652
3146,#3461,S,l-threonohydroxamate 4-phosphate,CSVKNYIFCYRDJM-FLRLBIABSA-N,O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)NO,0.0,0.00983039010316
4864,#5365,S,honh-benzylmalonyl-l-alanylglycine-p-nitroanilide,TZWQPWGUQCSKDW-GUYCJALGSA-N,C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1,0.0,0.00981266144663
4803,#5303,S,4-(methylsulfonyl)benzenecarboximidamide,ANPBNAUKOUYEGJ-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(C(=N)N)cc1,0.0,0.00979061424732
6507,#7144,S,thiocolchicoside,LEQAKWQJCITZNK-AXHKHJLKSA-N,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,0.0,0.00978658348322
3338,#3683,S,2'*4'-dinitrophenyl-2deoxy-2-fluro-b-d-cellobioside,WFVCNOHOODVBQK-XXGQGYBTSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1,0.0,0.00978552084416
4614,#5111,S,n-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide,CXQRKICWSCAUGW-UHFFFAOYSA-N,Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O,0.0,0.00978506356478
229,#246,S,aztreonam,WZPBZJONDBGPKJ-FSPLSTOPSA-N,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0,0.0097768008709
4694,#5193,S,(r)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol,QQRJWLDQBNAQCC-GOSISDBHSA-N,O[C@@H](c1ccncc1)c1ccc(OCCN2CCCC2)cc1,0.0,0.00977253634483
5176,#5695,S,n-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-nitrilomethyl-pyridyl]-thiourea,PQSCCWFMTRVFDA-UHFFFAOYSA-N,CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F,0.0,0.00977225974202
4408,#4901,S,3-[3-(3-methyl-6-{[(1s)-1-phenylethyl]amino}-1h-pyrazolo[4*3-c]pyridin-1-yl)phenyl]propanamide,ZFGCLYUGFRNYFE-INIZCTEOSA-N,Cc1nn(-c2cccc(CCC(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12,0.0,0.00976203009486
5583,#6110,S,4-(1*3-benzoxazol-2-yl)-2*6-dimethylphenol,NORYHCMDDBZXDX-UHFFFAOYSA-N,Cc1cc(-c2nc3ccccc3o2)cc(C)c1O,0.0,0.00975806266069
1796,#1947,S,metanitrophenyl-alpha-d-galactoside,VCCMGHVCRFMITI-SVNGYHJRSA-N,O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1,0.0,0.00975774042308
2152,#2340,S,4-nitrophenyl-beta-d-galactoside,IFBHRQDFSNCLOZ-YBXAARCKSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,0.0,0.00975774042308
3168,#3486,S,batimastat,XFILPEOLDIKJHX-QYZOEREBSA-N,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO,0.0,0.00975002534688
3682,#4077,S,2-deoxy-glucitol-6-phosphate,KLPBNGZTTQNYHR-KVQBGUIXSA-N,O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)CCO,0.0,0.00974695011973
6057,#6605,S,5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole,WOJFAPUTPSWFLJ-INIZCTEOSA-N,Cc1cc(CCCCCCCOc2ccc(C3=N[C@@H](C)CO3)cc2Cl)on1,0.0,0.00974296592176
5736,#6267,S,1-(biphenyl-4-ylmethyl)-1h-imidazole,DLYMRVCQTVOYEW-UHFFFAOYSA-N,c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1,0.0,0.00973398983479
889,#952,S,diphenhydramine,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccccc1,0.0,0.00972764845937
2452,#2683,S,3*8-diamino-6-phenyl-5-[6-[1-[2-[(1*2*3*4-tetrahydro-9-acridinyl)amino]ethyl]-1h-1*2*3-triazol-5-yl]hexyl]-phenanthridinium,ISUOMOOYAOQQPZ-UHFFFAOYSA-O,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21,0.0,0.00972448848188
1808,#1960,S,3*8-diamino-6-phenyl-5-[6-[1-[2-[(1*2*3*4-tetrahydro-9-acridinyl)amino]ethyl]-1h-1*2*3-triazol-4-yl]hexyl]-phenanthridinium,NAARZDJZGYBXKL-UHFFFAOYSA-O,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21,0.0,0.00972448848188
5349,#5873,S,(3s)-4-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-n-hydroxy-2*2-dimethylthiomorpholine-3-carboxamide,CVZIHNYAZLXRRS-HNNXBMFYSA-N,CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1,0.0,0.00971984770149
6194,#6753,S,aleglitazar,DAYKLWSKQJBGCS-NRFANRHFSA-N,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,0.0,0.00971833337098
4011,#4433,S,phenoxodiol,ZZUBHVMHNVYXRR-UHFFFAOYSA-N,Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1,0.0,0.00971386488527
1804,#1955,S,4-(aminosulfonyl)-n-[(2*4*6-trifluorophenyl)methyl]-benzamide,DVTYOTODFLDHRL-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1,0.0,0.00970397051424
5439,#5964,S,n-(2-chloro-6-methylphenyl)-8-[(3s)-3-methylpiperazin-1-yl]imidazo[1*5-a]quinoxalin-4-amine,VWJPPYCULHDHBB-HNNXBMFYSA-N,Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)cc2n2cncc12,0.0,0.00969921611249
4028,#4454,S,azimilide,MREBEPTUUMTTIA-UHFFFAOYSA-N,CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1,0.0,0.00966451968998
6413,#7010,S,efonidipine,NSVFSAJIGAJDMR-UHFFFAOYSA-N,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,0.0,0.00965578760952
1830,#1984,S,(1r)-4-[(1e*3e*5e*7z*9e*11z*13e*15e)-17-hydroxy-3*7*12*16-tetramethylheptadeca-1*3*5*7*9*11*13*15-octaen-1-yl]-3*5*5-trimethylcyclohex-3-en-1-ol,FNAJVVMDXCOSFY-MUUNZHRXSA-N,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1,0.0,0.0096549578011
3691,#4086,S,2-(carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-carboxypropanoyl)amino] -3-phenylpropanoyl}amino)-3-oxo-3-(pentylamino)propyl]benzoic acid,PUAJYWYRZTYQKS-DHIUTWEWSA-N,CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)O,0.0,0.00964323803782
2142,#2328,S,sp7343-sp7964,OMSKFAYIWROESZ-HDJSIYSDSA-N,CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](NC(=O)c2nccnc2C(=O)O)CC1,0.0,0.00964025594294
3745,#4145,S,3-({1-[3-carbamimidoyl-1-(4-carbamimidoyl-benzylcarbamoyl)-propylcarbamoyl]-2-methyl-butylsulfamoyl}-methyl)-benzoic acid,UBGNMISWPGURDN-XORNHQRDSA-N,CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.00962483510375
1549,#1666,S,ru85493,MWEWSHNGVWABKG-SXOMAYOGSA-N,CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.00960770063102
218,#235,S,protriptyline,BWPIARFWQZKAIA-UHFFFAOYSA-N,CNCCCC1c2ccccc2C=Cc2ccccc21,0.0,0.0096045974642
793,#848,S,alosetron,JSWZEAMFRNKZNL-UHFFFAOYSA-N,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0.0,0.00960070732981
761,#815,S,oxymetazoline,WYWIFABBXFUGLM-UHFFFAOYSA-N,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0.0,0.00959504116327
1619,#1745,S,n-(5'-phosphopyridoxyl)-d-alanine,WACJCHFWJNNBPR-SSDOTTSWSA-N,Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)O)c1O,0.0,0.00959038361907
4510,#5005,S,(4-{4-[(tert-butoxycarbonyl)amino]-2*2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid,VHLMZWXTBDMYOE-UHFFFAOYSA-N,CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OCC,0.0,0.00957999937236
3031,#3336,S,n-acetyl-alpha-neuraminic acid,SQVRNKJHWKZAKO-YRMXFSIDSA-N,CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0,0.00955898873508
3485,#3850,S,n-acetyl-beta-neuraminic acid,SQVRNKJHWKZAKO-PFQGKNLYSA-N,CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0,0.00955898873508
5063,#5574,S,n-acetyl-l-phenylalanyl-4-[difluoro(phosphono)methyl]-l-phenylalaninamide,KPMMESISHWWXNM-ROUUACIJSA-N,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O,0.0,0.00955603178591
5387,#5912,S,4-{[5-chloro-4-(1h-indol-3-yl)pyrimidin-2-yl]amino}-n-ethylpiperidine-1-carboxamide,ARMFMDYRYOKSOW-UHFFFAOYSA-N,CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1,0.0,0.00955284573138
3427,#3785,S,heptulose-2-phosphate,QZBAZODTRUGOQS-XUUWZHRGSA-N,C[C@]1(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0095483539626
1367,#1466,S,4-[5-pyridin-4-yl-1h-[1*2*4]triazol-3-yl]-pyridine-2-carbonitrile,UBVZQGOVTLIHLH-UHFFFAOYSA-N,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,0.0,0.00954179000109
6531,#7173,S,esculin,XHCADAYNFIFUHF-TVKJYDDYSA-N,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0.0,0.0095378793776
367,#390,S,cimetidine,AQIXAKUUQRKLND-UHFFFAOYSA-N,C/N=C(\NC#N)NCCSCc1nc[nH]c1C,0.0,0.00953150261194
4221,#4690,S,naphazoline,CNIIGCLFLJGOGP-UHFFFAOYSA-N,c1ccc2c(CC3=NCCN3)cccc2c1,0.0,0.00952347554266
3402,#3755,S,5-phenylsulfanyl-2*4-quinazolinediamine,BUFDQCGCADQQQY-UHFFFAOYSA-N,Nc1nc(N)c2c(Sc3ccccc3)cccc2n1,0.0,0.00952133908868
4081,#4520,S,ngx-4010,YKPUWZUDDOIDPM-UHFFFAOYSA-N,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0.0,0.00951892882586
6053,#6601,S,4-(3-ethylthiophen-2-yl)benzene-1*2-diol,VXLXQOMDQVQQLA-UHFFFAOYSA-N,CCc1ccsc1-c1ccc(O)c(O)c1,0.0,0.00951655115932
288,#309,S,promazine,ZGUGWUXLJSTTMA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccccc21,0.0,0.00948338396847
5517,#6043,S,(4e)-n-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4h-pyrazole-3-carboxamide,ZMWYSLJBNJUCRK-UHFFFAOYSA-N,O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1,0.0,0.00947254151106
5354,#5878,S,3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol,QNCYYRHIUFGGJX-UHFFFAOYSA-N,CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1,0.0,0.00946898479015
2213,#2410,S,pentyl trihydrogen diphosphate,VFFCVKZHJFIUBM-UHFFFAOYSA-N,CCCCCO[P@@](=O)(O)OP(=O)(O)O,0.0,0.00946728605777
4507,#5002,S,5-(2*3-dichlorophenyl)-n-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1*5-a]pyrimidin-7-amine,AHPKUZJCNHGFQA-UHFFFAOYSA-N,N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12,0.0,0.00945112574846
4396,#4889,S,(3r)-3-ethyl-n-[(4-methylphenyl)sulfonyl]-l-aspartic acid,KPHLTCNXHCHMOW-MNOVXSKESA-N,CC[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0.0,0.00945078581572
1001,#1071,S,flecainide,DJBNUMBKLMJRSA-UHFFFAOYSA-N,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0.0,0.00943588837981
2135,#2320,S,balanol analog 1,FZJQHARRQUNVGZ-QZTJIDSGSA-N,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.00942718796432
4488,#4983,S,2-[(2-chloro-4-iodophenyl)amino]-n-{[(2r)-2*3-dihydroxypropyl]oxy}-3*4-difluorobenzamide,FCADPEDUULETPK-SECBINFHSA-N,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,0.0,0.00941907428205
4454,#4948,S,(3s)-1-(1*3-benzodioxol-5-ylmethyl)-3-[4-(1h-imidazol-1-yl)phenoxy]piperidine,HHOPJGKEAIIIDF-FQEVSTJZSA-N,c1cn(-c2ccc(O[C@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1,0.0,0.00939131714404
929,#994,S,amiodarone,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.0,0.00938101764768
271,#291,S,nisoldipine,VKQFCGNPDRICFG-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],0.0,0.00937112327665
5982,#6525,S,(2s*3s)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid,JPQYVEFTAZEPOD-BXKDBHETSA-N,CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,0.0,0.00936361029744
5098,#5613,S,1-[(2*6-difluorophenyl)sulfonyl]-4-(2*3-dihydro-1*4-benzodioxin-6-ylsulfonyl)piperazine,SHWNKRPMUBFWKE-UHFFFAOYSA-N,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0.0,0.00935062859207
5549,#6075,S,(2z)-n-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide,CAGGGMPTWTUYHZ-UHFFFAOYSA-N,N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1,0.0,0.00933265034109
5382,#5907,S,{4-[(carboxymethoxy)carbonyl]-3*3-dioxido-1-oxonaphtho[1*2-d]isothiazol-2(1h)-yl}acetic acid,IXLBOIRSEDMRPI-UHFFFAOYSA-N,O=C(O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(CC(=O)O)C2=O,0.0,0.00932956021279
4978,#5488,S,n-[4-(2*4-dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-n'*n'-dimethyl-benzene-1*4-diamine,FGGSNQOBRJVAKL-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1,0.0,0.00932873599231
2496,#2732,S,n-(1-benzyl-3-{[3-(1*3-dioxo-1*3-dihydro-isoindol-2-yl)-propionyl]-[2-(hexahydro-benzo[1*3]dioxol-5-yl)-ethyl]-amino}-2-hydroxy-propyl)-4-benzyloxy-3*5-dimethoxy-benzamide,PJQGNNQTZMYXOB-SCOKUSKESA-N,COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC[C@H]2CC[C@H]3OCO[C@H]3C2)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1,0.0,0.00932556856424
5009,#5519,S,(5z)-5-(3-bromocyclohexa-2*5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1*5-dihydropyrazolo[1*5-a]pyrimidin-7-amine,WSIQKQLAGWVKSL-UHFFFAOYSA-O,Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]ccc3n2)c1,0.0,0.00931465812027
4058,#4489,S,oxi-4503,GSOXMQLWUDQTNT-UHFFFAOYSA-N,COc1cc(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc(OC)c1OC,0.0,0.00930787995458
4393,#4886,S,2-anilino-6-cyclohexylmethoxypurine,XWWRLKIBRPJQJX-UHFFFAOYSA-N,c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,0.0,0.00929306074977
954,#1021,S,sulfoxone,NEDPPCHNEOMTJV-UHFFFAOYSA-N,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,0.0,0.00928728934377
6213,#6775,S,iopamidol,XQZXYNRDCRIARQ-LURJTMIESA-N,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0.0,0.00927384663373
2340,#2556,S,3-amino-5-phenylpentane,WQRZZKAHRWPIFX-INIZCTEOSA-N,N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1,0.0,0.00927081145346
2185,#2378,S,(4ar*6s*8ar)-11-[8-(1*3-dioxo-1*3-dihydro-2h-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5*6*9*10-tetrahydro-4ah-[1]benzofuro[3a*3*2-ef][2]benzazepin-11-ium,VLGAHTYYCHWLNI-YYKZIPJASA-N,COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2,0.0,0.0092560024932
4954,#5461,S,4-{5-[(z)-(2-imino-4-oxo-1*3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide,BKUMVXIXUVYKDQ-UHFFFAOYSA-N,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,0.0,0.00925282761455
5064,#5575,S,1-[2-deoxyribofuranosyl]-2*4-difluoro-5-methyl-benzene-5'monophosphate,NMMWBGNJJMNAIJ-QJPTWQEYSA-N,Cc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F,0.0,0.00920614227653
318,#340,S,levothyroxine,XUIIKFGFIJCVMT-LBPRGKRZSA-N,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.0092039545998
374,#397,S,dextrothyroxine,XUIIKFGFIJCVMT-GFCCVEGCSA-N,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.0092039545998
5419,#5944,S,(2s)-4-(2*5-difluorophenyl)-n-[(3r*4s)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-n-methyl-2-phenyl-2*5-dihydro-1h-pyrrole-1-carboxamide,MYBGWENAVMIGMM-GIFXNVAJSA-N,CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1,0.0,0.00919957645237
4135,#4591,S,biln 2061,PJZPDFUUXKKDNB-XJTCTOBSSA-N,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1,0.0,0.00919055007398
4966,#5474,S,5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid,RYXAHMSZLLIPRO-UHFFFAOYSA-N,Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O,0.0,0.00918910838664
3534,#3905,S,2-amino-3-(cystein-s-yl)-isoxazolidin-5-yl-acetic acid,YLODKYYPRFTBNK-SLPGGIOYSA-N,N[C@@H](CS[C@@H]1C[C@H]([C@@H](N)C(=O)O)ON1)C(=O)O,0.0,0.00918157491833
1601,#1726,S,2-amino-3-[5-(amino-carboxy-methyl)-2*3-dihydro-isoxazol-3-ylsulfanyl]-propionic acid,BKLXHXYNMPKLBR-ZXEDONINSA-N,N[C@@H](CS[C@H]1C=C([C@@H](N)C(=O)O)ON1)C(=O)O,0.0,0.00918157491833
2351,#2567,S,4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol,NEMLLZAROZVCCE-UHFFFAOYSA-N,CC(C)c1cc(Sc2ccc(O)c(C(C)C)c2)ccc1O,0.0,0.00918155256659
2150,#2338,S,l-xylitol 5-phosphate,VJDOAZKNBQCAGE-WISUUJSJSA-N,O=P(O)(O)OC[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.00916861742735
3051,#3357,S,arabinose-5-phosphate,VJDOAZKNBQCAGE-WDCZJNDASA-N,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO,0.0,0.00916861742735
2131,#2316,S,adenosine phosphonoacetic acid,KJNLSEOJEFDELT-REFFQAGNSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)CP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.00914721284062
790,#845,S,telmisartan,RMMXLENWKUUMAY-UHFFFAOYSA-N,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0.0,0.00912921689451
3324,#3667,S,5*6-dihydro-benzo[h]cinnolin-3-ylamine,QKVREUJWFZJEJK-UHFFFAOYSA-N,Nc1cc2c(nn1)-c1ccccc1CC2,0.0,0.00911447219551
5403,#5928,S,5-bromo-n-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide,MEFJFXHHHNDHEN-UHFFFAOYSA-N,C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,0.0,0.00909933913499
1541,#1657,S,2-(2f-benzothiazolyl)-5-styryl-3-(4f-phthalhydrazidyl)tetrazolium chloride,BEIGFKLRGRRJJA-UHFFFAOYSA-O,O=c1[nH][nH]c(=O)c2cc(-[n+]3nc(/C=C/c4ccccc4)nn3-c3nc4ccccc4s3)ccc12,0.0,0.00907554291189
4960,#5467,S,4-{5-[(1z)-1-(2-imino-4-oxo-1*3-thiazolidin-5-ylidene)ethyl]-2-furyl}benzenesulfonamide,AKFVRSQELXTCFW-UHFFFAOYSA-N,C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,0.0,0.00907080993056
3504,#3870,S,{4-[(2s*4e)-2-(1*3-benzothiazol-2-yl)-2-(1h-1*2*3-benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl}(difluoro)methylphosphonic acid,GBLDYRVJENYQNH-PMERELPUSA-N,O=P(O)(O)C(F)(F)c1ccc(C[C@@](C/C=C/c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1,0.0,0.00905547384173
974,#1043,S,itraconazole,VHVPQPYKVGDNFY-ZPGVKDDISA-N,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,0.0,0.00903505180031
5575,#6101,S,2-((3'*5'-dimethoxy-4'-hydroxyphenyl)azo)benzoic acid,OUUSCQGLQHBVJX-UHFFFAOYSA-N,COc1cc(/N=N/c2ccccc2C(=O)O)cc(OC)c1O,0.0,0.00903270859271
887,#950,S,fludarabine,HBUBKKRHXORPQB-FJFJXFQQSA-N,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.00901632476598
2405,#2628,S,2-fluoro-2'-deoxyadenosine,ZWPYUXAXLRFWQC-NGJCXOISSA-N,Nc1nc(F)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1,0.0,0.00901632476598
3622,#4008,S,2-fluoroadenosine,HBUBKKRHXORPQB-UUOKFMHZSA-N,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.00901632476598
3432,#3790,S,isoformononetin,LNIQZRIHAMVRJA-UHFFFAOYSA-N,COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,0.0,0.0089969560504
3401,#3754,S,5-nitro-6-ribityl-amino-2*4(1h*3h)-pyrimidinedione,KSKGHNZSCSCHEQ-MRKVFDINSA-N,O=c1[nH]c(NC[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])c(=O)[nH]1,0.0,0.0089913578704
6244,#6806,S,etofenamate,XILVEPYQJIOVNB-UHFFFAOYSA-N,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0,0.00898396410048
4226,#4696,S,fosaprepitant,BARDROPHSZEBKC-OITMNORJSA-N,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.00895620789379
1627,#1756,S,5-(aminomethyl)-6-(2*4-dichlorophenyl)-2-(3*5-dimethoxyphenyl)pyrimidin-4-amine,RCJFINNFYUNFGH-UHFFFAOYSA-N,COc1cc(OC)cc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1,0.0,0.0089541207999
5817,#6350,S,4-(3*5-dimethylphenoxy)-5-(furan-2-ylmethylsulfanylmethyl)-3-iodo-6-methylpyridin-2(1h)-one,YZLKVEDFWLGNQP-UHFFFAOYSA-N,Cc1cc(C)cc(Oc2c(CSCc3ccco3)c(C)[nH]c(=O)c2I)c1,0.0,0.0089411996305
3719,#4117,S,4-acetamido-2*4-didexoy-d-glycero-beta-d-galacto-octopyranosylphosphonic acid,QITAGYVZDNZULE-JPZACNAASA-N,CC(=O)N[C@H]1[C@H](O)C[C@H](P(=O)(O)O)O[C@H]1[C@H](O)[C@@H](O)CO,0.0,0.00893056578934
6068,#6616,S,(2r*3r)-n^1^-[(1s)-2*2-dimethyl-1-(methylcarbamoyl)propyl]-n^4^-hydroxy-2-(2-methylpropyl)-3-{[(1*3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide,GAHIXYNNFMCKFQ-HZSPNIEDSA-N,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C,0.0,0.00892194360495
868,#931,S,nitrendipine,PVHUJELLJLJGLN-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.0,0.0088710365817
5252,#5773,S,(2r)-n-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide,MMOUXLMPQFMDRD-JOCHJYFZSA-N,O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1,0.0,0.00884430296719
5083,#5598,S,(2s)-2-ethoxy-3-{4-[2-(10h-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid,WMUIIGVAWPWQAW-DEOSSOPVSA-N,CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O,0.0,0.00884251855314
4034,#4461,S,talampanel,JACAAXNEHGBPOQ-LLVKDONJSA-N,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,0.0,0.00883558019996
5522,#6048,S,4-{[(2*6-dichlorophenyl)carbonyl]amino}-n-piperidin-4-yl-1h-pyrazole-3-carboxamide,OVPNQJVDAFNBDN-UHFFFAOYSA-N,O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl,0.0,0.00882000476122
3806,#4210,S,2-keto-6-phosphate-d-gluconic acid* alpha-furanose form,LXQWHMQOSMCJIZ-ZGEUXELVSA-N,O=C(O)[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.00880216434598
1083,#1160,S,fosphenytoin,XWLUWCNOOVRFPX-UHFFFAOYSA-N,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,0.0,0.00880185607821
4547,#5044,S,(1s)-2-(1h-indol-3-yl)-1-[({5-[(e)-2-pyridin-4-ylvinyl]pyridin-3-yl}oxy)methyl]ethylamine,SGHXFHRRWFLILP-FQEVSTJZSA-N,N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0,0.00879677385092
1082,#1159,S,fosamprenavir,MLBVMOWEQCZNCC-OEMFJLHTSA-N,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,0.0087905600667
3172,#3491,S,1-menaphthyl glutathione conjugate,IHZCIRSQSFPOLH-DLBZAZTESA-N,N[C@@H](CCC(=O)N[C@H](CSCc1cccc2ccccc12)C(=O)NCC(=O)O)C(=O)O,0.0,0.00878400262445
5681,#6211,S,6-cyclohexylmethyloxy-5-nitroso-pyrimidine-2*4-diamine,DGWXOLHKVGDQLN-UHFFFAOYSA-N,Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1,0.0,0.00876722857356
5356,#5880,S,5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1h-isoindole-1*3(2h)-dione,FQQVTDIBUYSVHM-UHFFFAOYSA-N,Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1,0.0,0.00874207355082
740,#794,S,anileridine,LKYQLAWMNBFNJT-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0.0,0.00873352400959
1669,#1800,S,3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid 4-nitro-phenyl ester,WABCRPSWXFHXDH-QLWXXVCSSA-N,O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1,0.0,0.0087233511731
4991,#5501,S,6-ethyl-5-phenylpyrimidine-2*4-diamine,XREDUPOVEQDQQS-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccccc1,0.0,0.00869594048709
5313,#5837,S,3-{[(4-carboxy-2-hydroxyaniline]sulfonyl}thiophene-2-carboxylic acid,RDPXXOOKKRIKFN-UHFFFAOYSA-N,O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1,0.0,0.00868652388453
5930,#6471,S,2-amino-5-[3-(1-ethyl-1h-pyrazol-5-yl)-1h-pyrrolo[2*3-b]pyridin-5-yl]-n*n-dimethylbenzamide,INAGORZAOFUKOZ-UHFFFAOYSA-N,CCn1nccc1-c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12,0.0,0.00867781136185
1423,#1530,S,n-[isoleucinyl]-n'-[adenosyl]-diaminosufone,XVTRBLLRODNOJV-VRSYREPISA-N,CC[C@@H](C)[C@H](N)C(=O)NS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,0.0,0.00866601802409
5020,#5531,S,n-(5-{[(2s)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1h-indazol-3-yl)benzamide,JDGOPNUGILVNJZ-IBGZPJMESA-N,NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c1cccc(Cl)c1,0.0,0.00865610968322
5784,#6317,S,[5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone,QKZZJXRGCHXIAI-UHFFFAOYSA-N,Nc1c(C(=O)c2cccc(OC3CCNCC3)c2)cnn1-c1ccc(F)cc1,0.0,0.00862471293658
2278,#2481,S,phenyl-uridine-5'-diphosphate,ZHUWBKDWWGKIEN-SCUASFONSA-N,O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)Oc3ccccc3)[C@H](O)[C@H]2O)c(=O)[nH]1,0.0,0.00862280838192
3644,#4035,S,2-phenyl-1-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-1*2*3*4-tetrahydro-isoquinolin-6-ol,FMWVCTJKLAVRPB-MUUNZHRXSA-N,Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1,0.0,0.00861751101911
779,#833,S,rizatriptan,ULFRLSNUDGIQQP-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0.0,0.00861353613436
6175,#6730,S,vemurafenib,GPXBXXGIAQBQNI-UHFFFAOYSA-N,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,0.0,0.00860746670514
2614,#2867,S,2-(biphenyl-4-sulfonyl)-1*2*3*4-tetrahydro-isoquinoline-3-carboxylic acid,BNVMUDXGABBWGP-OAQYLSRUSA-N,O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0,0.00859453342855
4521,#5018,S,(2r)-4-[(8r)-8-methyl-2-(trifluoromethyl)-5*6-dihydro[1*2*4]triazolo[1*5-a]pyrazin-7(8h)-yl]-4-oxo-1-(2*4*5-trifluorophenyl)butan-2-amine,FDEXEPZGMKFCTG-PSASIEDQSA-N,C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,0.0,0.00859068613499
4377,#4870,S,10*11-dimethoxy-4-methyldibenzo[c*f]-2*7-naphthyridine-3*6-diamine,NVINUNQBDNEMSY-UHFFFAOYSA-N,COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC,0.0,0.00857087410986
2547,#2789,S,5-[4-(1-carboxymethyl-2-oxo-propylcarbamoyl)-benzylsulfamoyl]-2-hydroxy-benzoic acid,LBAHOXPDTNUYCX-INIZCTEOSA-N,CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1,0.0,0.00855739228427
6042,#6590,S,(2s)-({(5z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4*5-dihydro-1*3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid,RNEACARJKXYVND-HNNXBMFYSA-N,CCc1ccc(/C=C2\SC(N[C@H](C(=O)O)c3ccc(F)cc3)=NC2=O)o1,0.0,0.00855346862227
4173,#4634,S,sitaxentan,PHWXUGHIIBDVKD-UHFFFAOYSA-N,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,0.0,0.00855086464435
3587,#3968,S,3-nitro-4-(2-oxo-pyrrolidin-1-yl)-benzenesulfonamide,FPCPYSKJIRSWIG-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0.0,0.00854888465255
1408,#1512,S,nalpha-(2-naphthylsulfonylglycyl)-3-amidino-d*l-phenylalanine-isopropylester,YAEIKQDHLCFGAA-KRWDZBQOSA-N,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,0.0,0.008544662036
3054,#3360,S,methyl-[4-(4-piperidine-1-ylmethyl-phenyl)-cyclohexyl]-carbaminic acid-(4-chlorophenyl)-ester,AMKFOVYTEUFMCU-HCGLCNNCSA-N,CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(CN3CCCCC3)cc2)CC1,0.0,0.00854387041181
5574,#6100,S,(1r)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate,YKWHKILAGONYKL-HNNXBMFYSA-N,N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N1CCOCC1,0.0,0.00850989110768
1910,#2072,S,2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl)propionic acid,AGSOOCUNMTYPSE-ZETCQYMHSA-N,CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O,0.0,0.00848655495793
5590,#6117,S,1-[2-(3-acetyl-2-hydroxy-6-methoxy-phenyl)-cyclopropyl]-3-(5-cyano-pyridin-2-yl)-thiourea,FSRLCMRWYUJTNT-UONOGXRCSA-N,COc1ccc(C(C)=O)c(O)c1[C@H]1C[C@H]1NC(=S)Nc1ccc(C#N)cn1,0.0,0.00847850646824
1587,#1710,S,5-[4-tert-butylphenylsulfanyl]-2*4-quinazolinediamine,MNYDVPDMLAJJPB-UHFFFAOYSA-N,CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1,0.0,0.00844389386475
3989,#4409,S,voglibose,FZNCGRZWXLXZSZ-CIQUZCHMSA-N,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.00844327080995
4849,#5350,S,(2s)-3-(4-chloro-3-fluorophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,SSFVOEAXHZGTRJ-KRWDZBQOSA-N,C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.0,0.00843916460872
4764,#5264,S,1-[n-4'-nitrobenzyl-n-4'-carboxybutylamino]methylphosphonic acid,RWVBLRUMXIXUAR-UHFFFAOYSA-N,O=C(O)CCCCN(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O,0.0,0.00843632407486
4162,#4621,S,tolvaptan,GYHCTFXIZSNGJT-XMMPIXPASA-N,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1,0.0,0.00842422991991
2811,#3093,S,(r)—n[2-[1-(aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-l-phenylalanine methylester,MRNGXYMKYHNMLV-XZOQPEGZSA-N,COC(=O)[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@@H]1CCCN(C(=N)N)C1,0.0,0.00842384807765
2970,#3272,S,[{(5-chloro-2-pyridinyl)amino} methylene]-1*1-bisphosphonate,BNMYZGAZFGNKTH-UHFFFAOYSA-N,O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O,0.0,0.00840853899717
3964,#4383,S,implitapide,AMNXBQPRODZJQR-DITALETJSA-N,Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1,0.0,0.00839657336473
4617,#5114,S,5-pentyl-2-phenoxyphenol,OJLYTHOKCYLPMA-UHFFFAOYSA-N,CCCCCc1ccc(Oc2ccccc2)c(O)c1,0.0,0.00839561596513
2915,#3209,S,(2e*3s)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1*3-dihydro-2*3'-biindol-2'(1'h)-one,AYOAIABDFUJDKQ-QFIPXVFZSA-N,C[C@@]1(O)/C(=C2/C(=O)Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc32)Nc2ccccc21,0.0,0.00837139971554
262,#282,S,ethopropazine,CDOZDBSBBXSXLB-UHFFFAOYSA-N,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,0.0,0.00837090052664
1049,#1121,S,alimemazine,ZZHLYYDVIOPZBE-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,0.0,0.00837090052664
4621,#5118,S,(2s)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-[(s)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid,HFRHWTYCVGKGIE-KRWDZBQOSA-N,N=C(N)Nc1cccc([C@H](C[P@@](=O)(O)CCCc2ccccc2)C(=O)O)c1,0.0,0.00836305972189
4772,#5272,S,4-[4-amino-6-(5-chloro-1h-indol-4-ylmethyl)-[1*3*5]triazin-2-ylamino]-benzonitrile,SOKOHDQTKSROQZ-UHFFFAOYSA-N,N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1,0.0,0.00836304016411
4856,#5357,S,[1-hydroxy-2-(1*1':3'*1''-terphenyl-3-yloxy)ethane-1*1-diyl]bis(phosphonic acid),NWIARQRYIRVYCM-UHFFFAOYSA-N,O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O,0.0,0.00832069478929
6316,#6881,S,benzydamine,CNBGNNVCVSKAQZ-UHFFFAOYSA-N,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0.0,0.00831340346485
4793,#5293,S,2-amino-n-(4-methyl-1*3-thiazol-2-yl)-5-[(4-methyl-4h-1*2*4-triazol-3-yl)sulfanyl]benzamide,JEBOJMQHVUEKBE-UHFFFAOYSA-N,Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,0.0,0.00830295309424
6503,#7140,S,bicuculline,IYGYMKDQCDOMRE-ZWKOTPCHSA-N,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,0.0,0.00830023642629
628,#680,S,candesartan,HTQMVQVXFRQIKW-UHFFFAOYSA-N,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0,0.00829544197768
5516,#6042,S,4-(acetylamino)-n-(4-fluorophenyl)-1h-pyrazole-3-carboxamide,CWQKPKYIMQTGJK-UHFFFAOYSA-N,CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1,0.0,0.00829359795898
2952,#3252,S,pyridoxal-5'-phosphate-n-oxide,BBWRYPTUKZTWFD-UHFFFAOYSA-N,Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-],0.0,0.00828754156828
3453,#3814,S,9-amino-2-deoxy-2*3-dehydro-n-acetyl-neuraminic acid,VJTPBNUXDULDQD-CUZACWQJSA-N,CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CN,0.0,0.00828655716032
2710,#2974,S,4-amino-2-deoxy-2*3-dehydro-n-neuraminic acid,NKENBBIXEGPQLS-CUZACWQJSA-N,CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO,0.0,0.00828655716032
3258,#3593,S,2-deoxy-2*3-dehydro-n-acetyl-neuraminic acid,JINJZWSZQKHCIP-CUZACWQJSA-N,CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO,0.0,0.00828655716032
4404,#4897,S,(1s)-2-(1h-indol-3-yl)-1-{[(5-isoquinolin-6-ylpyridin-3-yl)oxy]methyl}ethylamine,BUCZDJYEOAQTHL-VXKWHMMOSA-N,N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)C[C@H]1C=Nc2ccccc21,0.0,0.00828048586845
6185,#6743,S,bedaquiline,QUIJNHUBAXPXFS-XLJNKUFUSA-N,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,0.0,0.00827743578702
4948,#5455,S,3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1h)-one,HXUZQEYFKAZBPX-UHFFFAOYSA-N,Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1,0.0,0.00827443785965
5785,#6318,S,[5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl](3-{[(2r)-2*3-dihydroxypropyl]oxy}phenyl)methanone,IJDQETGUEUJVTB-HNNXBMFYSA-N,Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1,0.0,0.00827292818576
3376,#3726,S,s-hexylglutathione,HXJDWCWJDCOHDG-NWDGAFQWSA-N,CCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,0.0,0.00826246570796
2352,#2568,S,cyanocinnoline,CUWRVIIPSSUUDJ-UHFFFAOYSA-N,NCc1nnc2ccccc2c1/N=C/C=C(c1ccccc1)c1ccccc1,0.0,0.00826105475426
1857,#2015,S,2-(2-hydroxy-phenyl)-3h-benzoimidazole-5-carboxamidine,URJKRCBBKTXOHS-UHFFFAOYSA-N,N=C(N)c1ccc2nc(-c3ccccc3O)[nH]c2c1,0.0,0.00824942160398
3611,#3995,S,3-[[n-[4-methyl-piperazinyl]carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid benzyloxy-amide,PPIYQXGSPPWVLJ-FIRIVFDPSA-N,CN1CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCc2ccccc2)CCS(=O)(=O)NOCc2ccccc2)CC1,0.0,0.00824864953756
284,#305,S,metocurine iodide,JFXBEKISTKFVAB-AJQTZOPKSA-N,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,0.0,0.00824331864715
6446,#7050,S,imolamine,MGSPDRWOUCPKNZ-UHFFFAOYSA-N,CCN(CC)CCn1c(-c2ccccc2)noc1=N,0.0,0.00823360960931
1784,#1933,S,8-benzyl-2-hydroxy-2-(4-hydroxy-benzyl)-6-(4-hydroxy-phenyl)-2h-imidazo[1*2-a]pyrazin-3-one,ULLMMKZQNNBLRN-AREMUKBSSA-N,O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@@]1(O)Cc1ccc(O)cc1,0.0,0.00822412967682
6506,#7143,S,venetoclax,LQBVNQSMGBZMKD-UHFFFAOYSA-N,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,0.0,0.00822281464934
6293,#6857,S,netupitant,WAXQNWCZJDTGBU-UHFFFAOYSA-N,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.00821520853788
3981,#4400,S,olcegepant,ITIXDWVDFFXNEG-JHOUSYSJSA-N,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,0.0,0.00820832233876
4644,#5142,S,6-[2-(1h-indol-6-yl)ethyl]pyridin-2-amine,OSHSZKRWKLQZBV-UHFFFAOYSA-N,Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,0.0,0.00819527450949
3373,#3723,S,5-nitroso-6-ribityl-amino-2*4(1h*3h)-pyrimidinedione,YMWIHKCBRFEJMH-MRKVFDINSA-N,O=Nc1c(NC[C@H](O)[C@@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O,0.0,0.00818073749542
2656,#2914,S,(6r)-folinic acid,VVIAGPKUTFNRDU-OLZOCXBDSA-N,Nc1nc(O)c2c(n1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,0.0,0.00817606505007
3758,#4158,S,phenylaminoimidazo(1*2-alpha)pyridine,UQAWGIKJINAKIZ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1,0.0,0.0081741316244
796,#853,S,edetic acid,KCXVZYZYPLLWCC-UHFFFAOYSA-N,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.0,0.0081738345325
2039,#2211,S,l-alpha-glycerophosphorylserine,ZWZWYGMENQVNFU-WHFBIAKZSA-N,N[C@@H](CO[P@@](=O)(O)OC[C@@H](O)CO)C(=O)O,0.0,0.00817357189953
5943,#6484,S,6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1*5-a]pyrimidine,XHBVYDAKJHETMP-UHFFFAOYSA-N,c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,0.0,0.00815836247057
731,#785,S,ondansetron,FELGMEQIXOGIFQ-UHFFFAOYSA-N,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.0,0.00814820919186
3895,#4306,S,1-guanidino-4-(n-nitro-benzoylamino-l-leucyl-l-prolylamino)butane,FIZYZWLGMGGGBJ-OALUTQOASA-N,CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(=N)N,0.0,0.00814142636955
6044,#6592,S,n-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1*2*4]triazolo[4*3-b]pyridazin-6-amine,XYYDXQCAYXOGQT-UHFFFAOYSA-N,FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1,0.0,0.00814120657742
4742,#5242,S,n-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide,GQXMJOSCBRZMKE-UHFFFAOYSA-N,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1,0.0,0.00813465565443
2113,#2296,S,4*7-dimethyl-[1*10]phenanthroline,JIVLDFFWTQYGSR-UHFFFAOYSA-N,Cc1ccnc2c1ccc1c(C)ccnc12,0.0,0.00813184399158
5687,#6217,S,6-(2-phenoxyethoxy)-1*3*5-triazine-2*4-diamine,LRQXUZUFSOQMGU-UHFFFAOYSA-N,Nc1nc(N)nc(OCCOc2ccccc2)n1,0.0,0.00813044793904
4775,#5275,S,n~6~-cyclohexyl-n~2~-(4-morpholin-4-ylphenyl)-9h-purine-2*6-diamine,ZFLJHSQHILSNCM-UHFFFAOYSA-N,c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1,0.0,0.0081276409328
3235,#3564,S,cp-coeleneterazine,XOSFCMOTHZJUQK-SQJMNOBHSA-N,O=C1N2C=C(c3ccc(O)cc3)N[C@@H](CC3CCCC3)C2=N[C@]1(Cc1ccc(O)cc1)OO,0.0,0.00812738016248
4637,#5135,S,(2s*4s*5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1*3-thiazol-2-yl)pyrrolidine-2*4-dicarboxylic acid,SWYJAQWTBADJTB-RHGYRFJNSA-N,CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1,0.0,0.00812522694468
4705,#5204,S,(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid,SFUOOKBZBVUDBC-VQTJNVASSA-N,CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,0.0,0.00811048410833
3876,#4285,S,oximinoarylsulfonamide,PJLSJXTZOMOVBI-QAXCHELISA-N,Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1,0.0,0.00810629595071
5717,#6248,S,5-[3-(2-methoxyphenyl)-1h-pyrrolo[2*3-b]pyridin-5-yl]-n*n-dimethylpyridine-3-carboxamide,GYQRHHQPEMOLKH-UHFFFAOYSA-N,COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12,0.0,0.00808215048164
4613,#5110,S,6-(2*4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2*2-dimethyl-2h-1*4-benzoxazin-3(4h)-one,WPAPODFGOZXFLG-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,0.0,0.00806952267885
957,#1024,S,flavoxate,SPIUTQOUKAMGCX-UHFFFAOYSA-N,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0.0,0.00806080177426
6037,#6585,S,2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1*3(2h)-dione,JZCUVYNOSDWORZ-UHFFFAOYSA-N,O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1,0.0,0.00805740151554
5749,#6280,S,2-({4-[4-(pyridin-4-ylmethyl)-1h-pyrazol-3-yl]phenoxy}methyl)quinoline,RQDDHVVAAJVVKM-UHFFFAOYSA-N,c1ccc2nc(COc3ccc(-c4n[nH]cc4Cc4ccncc4)cc3)ccc2c1,0.0,0.0080377869308
2010,#2180,S,2-(2-hydroxy-phenyl)-1h-indole-5-carboxamidine,JPGNPKIYCTXJPG-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1,0.0,0.00803650915623
2883,#3175,S,l-myo-inositol-1-phosphate,INAPMGSXUVUWAF-CDRYSYESSA-N,O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.00802586507052
1086,#1163,S,polythiazide,CYLWJCABXYDINA-UHFFFAOYSA-N,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.0,0.00802220217884
4590,#5087,S,4-(4-hydroxyphenyl)-1-naphthaldehyde oxime,VYQQTWUZKPWPRL-UHFFFAOYSA-N,O/N=C/c1ccc(-c2ccc(O)cc2)c2ccccc12,0.0,0.00799250788987
3230,#3556,S,16g,BRGMHAYQAZFZDJ-JAJWTYFOSA-N,CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,0.0,0.00799212511629
3289,#3628,S,1*3*4*9-tetrahydro-2-(hydroxybenzoyl)-9-[(4-hydroxyphenyl)methyl]-6-methoxy-2h-pyrido[3*4-b]indole,ADXYEWMDAGIULV-UHFFFAOYSA-N,O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1,0.0,0.00798652134836
1464,#1575,S,n-[(3z)-5-tert-butyl-2-phenyl-1*2-dihydro-3h-pyrazol-3-ylidene]-n'-(4-chlorophenyl)urea,XIWRCSVXKPGGAJ-UHFFFAOYSA-N,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0.0,0.00798604916781
6473,#7091,S,pramocaine,DQKXQSGTHWVTAD-UHFFFAOYSA-N,CCCCOc1ccc(OCCCN2CCOCC2)cc1,0.0,0.00798009708524
1103,#1182,S,tasosartan,ADXGNEYLLLSOAR-UHFFFAOYSA-N,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,0.0,0.00795084703714
95,#106,S,torasemide,NGBFQHCMQULJNZ-UHFFFAOYSA-N,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0.0,0.00794769171625
2564,#2811,S,phosphomethylphosphonic acid adenosyl ester,OLCWZBFDIYXLAA-WOIOKPISSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.00794035661966
409,#441,S,piroxicam,QYSPLQLAKJAUJT-UHFFFAOYSA-N,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.0,0.0079326601699
6006,#6550,S,5-imino-4-(3-trifluoromethyl-phenylazo)-5h-pyrazol-3-ylamine,SNTJRGVKGCPNBK-UHFFFAOYSA-N,N=C1N=NC(N)=C1/N=N/c1cccc(C(F)(F)F)c1,0.0,0.00792960543185
6011,#6555,S,5-imino-4-(2-trifluoromethyl-phenylazo)-5h-pyrazol-3-ylamine,KJHMEAOMPGLBTJ-UHFFFAOYSA-N,N=C1N=NC(N)=C1/N=N/c1ccccc1C(F)(F)F,0.0,0.00792960543185
1031,#1103,S,encainide,PJWPNDMDCLXCOM-UHFFFAOYSA-N,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0.0,0.00792469270527
4155,#4613,S,lasofoxifene,GXESHMAMLJKROZ-IAPPQJPRSA-N,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,0.0,0.00791719928384
4515,#5011,S,6-carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester,OUBRALHIKGRAMA-UHFFFAOYSA-N,COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c2cc(C(=N)N)ccc2c1,0.0,0.00790670793504
3805,#4209,S,olomoucine ii,NDUVSANREQEDRE-CQSZACIVSA-N,CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1,0.0,0.00789905898273
4501,#4996,S,n-{2-[6-(2*4-diamino-6-ethylpyrimidin-5-yl)-2*2-dimethyl-3-oxo-2*3-dihydro-4h-1*4-benzoxazin-4-yl]ethyl}acetamide,GBXSOZDYCSBLQX-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,0.0,0.00789428781718
4333,#4826,S,3(s)-methylcarbamoyl-7-sulfoamino-3*4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester,PPSSYXOFPICMQD-ZDUSSCGKSA-N,CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C,0.0,0.00789297744632
4796,#5296,S,1-(3-chlorophenyl)-3-{5-[2-(thieno[3*2-d]pyrimidin-4-ylamino)ethyl]-1*3-thiazol-2-yl}urea,FAYAUAZLLLJJGH-UHFFFAOYSA-N,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,0.0,0.00788580067456
3275,#3612,S,(3r)-4-(p-toluenesulfonyl)-1*4-thiazane-3-carboxylicacid-l-leucine,GFEHACHKMVZGNQ-HOTGVXAUSA-N,Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0.0,0.0078780259937
6382,#6978,S,netoglitazone,PKWDZWYVIHVNKS-UHFFFAOYSA-N,O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1,0.0,0.00787772797048
4700,#5199,S,(s)-n-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide,YMUYGRBBEDYUOP-HXUWFJFHSA-N,O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1,0.0,0.00785613805056
1308,#1404,S,pheniramine,IJHNSHDBIRRJRN-UHFFFAOYSA-N,CN(C)CCC(c1ccccc1)c1ccccn1,0.0,0.00785186886787
2087,#2265,S,geranyl diphosphate,GVVPGTZRZFNKDS-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O,0.0,0.00784897897393
5855,#6389,S,n-[3-(2-fluoroethoxy)phenyl]-n'-(1*3*4-trioxo-1*2*3*4-tetrahydroisoquinolin-6-yl)butanediamide,DQXBKUVWJSZHSI-UHFFFAOYSA-N,O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1,0.0,0.00784666649997
2836,#3121,S,4-benzoylamino-4-{1-{1-carbamoyl-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethylcarbamoyl}-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethylcarbamoyl}-butyric acid,UJIWNECQGQOIKP-UBFVSLLYSA-N,NC(=O)[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1,0.0,0.00783826969564
4841,#5341,S,(1-hydroxy-1-phosphono-2-[1*1'&4'*1'']terphenyl-3-yl-ethyl)-phosphonic acid,MPBUFKZCEBTBSK-UHFFFAOYSA-N,O=P(O)(O)C(O)(Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O,0.0,0.00783517025411
4066,#4498,S,cobimetinib,BSMCAPRUBJMWDF-KRWDZBQOSA-N,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,0.0,0.00783017836511
4007,#4428,S,tesmilifene,NFIXBCVWIPOYCD-UHFFFAOYSA-N,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,0.0,0.00782821234316
1768,#1910,S,1*8-di-hydroxy-4-nitro-xanthen-9-one,ZOHCDJRFYXKEQW-UHFFFAOYSA-N,O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12,0.0,0.00781663972884
1874,#2034,S,n-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine,FOJUHLDAXGNCIP-IPMKNSEASA-N,NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O,0.0,0.00780311599374
4707,#5206,S,(3r)-4-[(3r)-3-amino-4-(2*4*5-trifluorophenyl)butanoyl]-3-(2*2*2-trifluoroethyl)-1*4-diazepan-2-one,RMDAPSXWBVPVOG-QMTHXVAHSA-N,N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F,0.0,0.00778073538095
1010,#1080,S,mitoxantrone,KKZJGLLVHKMTCM-UHFFFAOYSA-N,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0.0,0.00777613045648
2016,#2187,S,d-glycero-d-mannopyranose-7-phosphate,SDADNVAZGVDAIM-MAFUWASYSA-N,O=P(O)(O)OC[C@@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.00777128757909
5511,#6037,S,2-{4-[2-(2-amino-4-oxo-4*7-dihydro-3h-pyrrolo[2*3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-3-methyl-butyric acid,MYENGRJSPURSQB-HNNXBMFYSA-N,CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O,0.0,0.00776206701994
6509,#7147,S,nitrocefin,LHNIIDJCEODSHA-YLJYHZDGSA-N,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12,0.0,0.0077581461519
94,#105,S,pantoprazole,IQPSEEYGBUAQFF-UHFFFAOYSA-N,COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,0.0,0.00773525284603
3884,#4294,S,2-[2-ethanesulfonylamino-3-(1h-indol-3-yl)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamim idoyl-benzylamide),FJGWLOKDOKYXMU-FCHUYYIVSA-N,CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1,0.0,0.00772907398641
3481,#3845,S,9-(5*5-difluoro-5-phosphonopentyl)guanine,JANQQPWTLXUSCD-UHFFFAOYSA-N,Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1,0.0,0.00772717921063
1712,#1847,S,dmp450,XGWVVCFTECTRQS-YDPTYEFTSA-N,Nc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1,0.0,0.00772610446438
886,#949,S,atazanavir,AXRYRYVKAWYZBR-GASGPIRDSA-N,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,0.0,0.00768172787502
4836,#5336,S,(1-hydroxy-1-phosphono-2-[1*1'&3'*1'']terphenyl-3-yl-ethyl)-phosphonic acid,YXQQNSYZOQHKHD-UHFFFAOYSA-N,O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O,0.0,0.00768013997003
540,#585,S,nitrofurantoin,NXFQHRVNIOXGAQ-UHFFFAOYSA-N,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,0.0,0.007635562215
5560,#6086,S,2-[methyl-(5-geranyl-4-methyl-pent-3-enyl)-amino]-ethyl-diphosphate,OEMBPHBKZPOPBN-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCO[P@](=O)(O)OP(=O)(O)O,0.0,0.0076351724565
1949,#2115,S,d-gluco-2*5-anhydro-1-deoxy-1-phosphonohexitol-6-phosphate,YBOWGOLYQKBCFB-BXKVDMCESA-N,O=P(O)(O)C[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.00763170141727
5902,#6438,S,(3r)-methylcarbamoyl-7-sulfoamino-3*4-dihydro-1h-isoquinoline-2-carboxylic acid benzyl ester,MFDBNNQUDZFSES-KRWDZBQOSA-N,CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1,0.0,0.0076102972962
4505,#5000,S,{3-[(4*5*7-trifluoro-1*3-benzothiazol-2-yl)methyl]-1h-indol-1-yl}acetic acid,KYHVTMFADJNSGS-UHFFFAOYSA-N,O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0,0.00760994106531
5776,#6308,S,6-{4-[hydroxy-(4-nitro-phenoxy)-phosphoryl]-butyrylamino}-hexanoic acid,WYHHVZLGTMCKOR-UHFFFAOYSA-N,O=C(O)CCCCCNC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,0.0,0.00758921261877
5066,#5577,S,(5*6-diphenyl-furo[2*3-d]pyrimidin-4-ylamino)-acetic,VDJWWYRYKMXMKA-UHFFFAOYSA-N,CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,0.0,0.00758870271966
951,#1018,S,doxepin,ODQWQRRAPPTVAG-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2COc2ccccc21,0.0,0.00758525636047
5586,#6113,S,2-[(4-ethynyl-2-fluorophenyl)amino]-3*4-difluoro-n-(2-hydroxyethoxy)benzamide,AMNKRBRQQAMACZ-UHFFFAOYSA-N,C#Cc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1,0.0,0.00757857505232
2768,#3038,S,enalkiren,KQXVERRYBYGQJZ-WRPDIKACSA-N,COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1,0.0,0.00757213309407
1843,#1998,S,argininosuccinate,KDZOASGQNOPSCU-NTSWFWBYSA-N,N=C(NCCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(=O)O,0.0,0.00756710395217
6223,#6785,S,hexetidine,DTOUUUZOYKYHEP-UHFFFAOYSA-N,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,0.0,0.00756121613085
2593,#2842,S,2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3*5-dimethyl-phenyl]-2h-[1*2*4]triazine-3*5-dione,RXQAVKWRCZYGMV-UHFFFAOYSA-N,Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0,0.00755897210911
5703,#6233,S,3-fluoro-4-hydroxybenzaldehyde o-(cyclohexylcarbonyl)oxime,NPVNUGQNVVMJJP-UHFFFAOYSA-N,O=C(O/N=C/c1ccc(O)c(F)c1)C1CCCCC1,0.0,0.00755525287241
2965,#3265,S,benzofuran-2-carboxylic acid {(s)-3-methyl-1-[3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-ylcarbamoyl]butyl}amide,VBPPNJCVXGAZDD-WOJBJXKFSA-N,CC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O,0.0,0.00754982419312
1816,#1969,S,glycinamide ribonucleotide,OBQMLSFOUZUIOB-DOAVWBMOSA-N,NCC(=O)N[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,0.0,0.00754788098857
2214,#2411,S,resveratrol,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,0.0,0.00754410913214
154,#167,S,olmesartan,VTRAEEWXHOVJFV-UHFFFAOYSA-N,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0,0.00754312425852
1475,#1587,S,compound 12* n-acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-n-pentyl-1-napthylalaniamide,UESXELNYBIOROE-HSZRJFAPSA-N,CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O,0.0,0.00753939477727
350,#373,S,brimonidine,XYLJNLCSTIOKRM-UHFFFAOYSA-N,Brc1c(NC2=NCCN2)ccc2nccnc12,0.0,0.00753391627222
349,#372,S,gallamine triethiodide,OZLPUNFFCJDMJD-UHFFFAOYSA-N,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.0,0.00753110414371
1547,#1664,S,2-(2-hydroxy-5-methoxy-phenyl)-1h-benzoimidazole-5-carboxamidine,ZFCKHJJALHETHG-UHFFFAOYSA-N,COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1,0.0,0.00752504728734
3889,#4300,S,[4-(3-aminomethyl-phenyl)-piperidin-1-yl]-(5-phenethyl- pyridin-3-yl)-methanone,CCLHROFBSWWOQO-UHFFFAOYSA-N,NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1,0.0,0.00751295918599
5952,#6495,S,4-({(2r*5s)-2*5-dimethyl-4-[(2r)-3*3*3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile,IWFSHKKFDSWNLZ-BWACUDIHSA-N,C[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F,0.0,0.0075126895681
5611,#6138,S,5-[3-(2*5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2*4-diamine,NNFDQABYXZBKRK-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC,0.0,0.00751265743747
3533,#3904,S,ly249543,ZUQBAQVRAURMCL-IUODEOHRSA-N,Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2,0.0,0.00751126697287
6360,#6956,S,4-fluorofentanyl,KXUBAVLIJFTASZ-UHFFFAOYSA-N,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0.0,0.00749867269769
5149,#5665,S,2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate,JDDKDMFCTOZVCJ-UHFFFAOYSA-N,O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0.0,0.00748089933768
3917,#4332,S,triazolopyridine,OVCXRBARSPBVMC-UHFFFAOYSA-N,CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12,0.0,0.00747850676998
4837,#5337,S,1-(6-cyano-3-pyridylcarbonyl)-5'*8'-difluorospiro[piperidine-4*2'(1'h)-quinazoline]-4'-amine,GIZYIOOBBUHOBS-UHFFFAOYSA-N,N#Cc1ccc(C(=O)N2CCC3(CC2)NC(=N)c2c(F)ccc(F)c2N3)cn1,0.0,0.00747604342178
5446,#5971,S,n-(3-tert-butyl-1h-pyrazol-5-yl)-n'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea,NTMADESEDXKNFZ-UHFFFAOYSA-N,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1,0.0,0.00747071718797
3810,#4214,S,cyclic 3'*5'-thymidine monophosphate,XLPGURCDSRIXFL-JGVFFNPUSA-N,Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.00746963173151
2895,#3188,S,sp-876,SRAHBOKVSSZEHQ-CABCVRRESA-N,O=C(O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00746655324474
6311,#6876,S,nintedanib,XZXHXSATPCNXJR-UHFFFAOYSA-N,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,0.0,0.00746605498716
4235,#4707,S,beta-naphthoflavone,OUGIDAPQYNCXRA-UHFFFAOYSA-N,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,0.0,0.00746386451647
4881,#5382,S,2-phenyl-4h-benzo[h]chromen-4-one,VFMMPHCGEFXGIP-UHFFFAOYSA-N,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,0.0,0.00746386451647
4452,#4946,S,2-(5-hydroxy-naphthalen-1-yl)-1*3-benzooxazol-6-ol,JHOZVRGNIYFYHE-UHFFFAOYSA-N,Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1,0.0,0.00745905796066
473,#509,S,nicardipine,ZBBHBTPTTSWHBA-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,0.00745631940663
5395,#5920,S,(methylpyridazine piperidine propyloxyphenyl)ethylacetate,UEIUDEUUVLYRFV-UHFFFAOYSA-N,CCOC(=O)c1ccc(OCCCC2CCN(c3ccc(C)nn3)CC2)cc1,0.0,0.00745189189911
3684,#4079,S,3-[4-(2*4-dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol,JJDRRZFRTKZLFT-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1,0.0,0.00744865834713
5980,#6523,S,4-[4-(2*4*6-trimethyl-phenylamino)-pyrimidin-2-ylamino]-benzonitrile,ILAYIAGXTHKHNT-UHFFFAOYSA-N,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,0.0,0.0074412622489
4848,#5349,S,bis(4-nitrophenyl) hydrogen phosphate,MHSVUSZEHNVFKW-UHFFFAOYSA-N,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,0.0,0.00742916436866
1063,#1136,S,posaconazole,RAGOYPUPXAKGKH-XAKZXMRKSA-N,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.0,0.00741994613782
1330,#1427,S,thymidine-5'-phosphate,GYOZYWVXFNDGLU-XLPZGREQSA-N,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.00739938532934
2634,#2892,S,phosphoric acid mono-[3-amino-5-(5-methyl-2*4-dioxo-3*4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl] ester,BQZMHQZNZNBJNF-GJMOJQLCSA-N,Cc1cn([C@H]2C[C@@H](N)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,0.0,0.00739938532934
2473,#2705,S,s-octylglutathione,MJWCZWAVSJZQNL-UONOGXRCSA-N,CCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,0.0,0.00739608332515
6315,#6880,S,ivabradine,ACRHBAYQBXXRTO-OAQYLSRUSA-N,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,0.0,0.00738791003823
2937,#3232,S,diminazene,XNYZHCFCZNMTFY-UHFFFAOYSA-N,N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1,0.0,0.00738787511364
5394,#5919,S,(methylpyridazine piperidine ethyloxyphenyl)ethylacetate,KCHIOGFOPPOUJC-UHFFFAOYSA-N,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,0.0,0.00738378800452
4597,#5094,S,(5r*6s*8s)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-isopropyl-3-oxo-1-phenyl-2*7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide,RTFGEFWZCFCODU-RBUKOAKNSA-N,CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(CN)c1,0.0,0.00738326087594
1451,#1560,S,piclamilast,RRRUXBQSQLKHEL-UHFFFAOYSA-N,COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1,0.0,0.00738148624077
5146,#5662,S,2-{[4-(trifluoromethoxy)benzoyl]amino}ethyl dihydrogen phosphate,YAHFSBJEYPSDPU-UHFFFAOYSA-N,O=C(NCCOP(=O)(O)O)c1ccc(OC(F)(F)F)cc1,0.0,0.00736692035571
6299,#6863,S,cannabidiol,QHMBSVQNZZTUGM-ZWKOTPCHSA-N,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,0.0,0.00736667308956
3936,#4354,S,nomifensine,XXPANQJNYNUNES-UHFFFAOYSA-N,CN1Cc2c(N)cccc2C(c2ccccc2)C1,0.0,0.00736394617707
2083,#2261,S,d-glucitol 6-phosphate,GACTWZZMVMUKNG-SLPGGIOYSA-N,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,0.0,0.00735191022977
2357,#2573,S,fkb-001,NBYCDVVSYOMFMS-VMPREFPWSA-N,COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC,0.0,0.00734631670639
5175,#5694,S,farnesyl diphosphate,VWFJDQUYCIWHTN-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,0.0,0.00734238186851
3643,#4034,S,cra_10656,HSHVHNIOQTZSOQ-UHFFFAOYSA-N,CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O,0.0,0.00734121399
6417,#7014,S,niludipine,VZWXXKDFACOXNT-UHFFFAOYSA-N,CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1,0.0,0.00733738951385
4022,#4447,S,iloperidone,XMXHEBAFVSFQEX-UHFFFAOYSA-N,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,0.0,0.00732817407697
1351,#1449,S,d-myo-inositol-hexasulphate,NBTMNFYXJYCQHQ-OQYPVSDDSA-N,O=S(=O)(O)O[C@H]1[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O,0.0,0.00732679665089
6126,#6677,S,pipazethate,DTVJXCOMJLLMAK-UHFFFAOYSA-N,O=C(OCCOCCN1CCCCC1)N1c2ccccc2Sc2cccnc21,0.0,0.00732520176098
3914,#4329,S,bifonazole,OCAPBUJLXMYKEJ-UHFFFAOYSA-N,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.0,0.00732235889882
4270,#4759,S,pyrvinium,QMHSXPLYMTVAMK-UHFFFAOYSA-N,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1,0.0,0.00731293391436
6050,#6598,S,2*6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[4-methyl-2h-tetrazol-2-yl]-phenol,DRCNRTRGWUYJBH-UHFFFAOYSA-N,Cc1cc(CCCOc2c(C)cc(-n3nnc(C)n3)cc2C)on1,0.0,0.00730611756444
6219,#6781,S,ifenprodil,UYNVMODNBIQBMV-UHFFFAOYSA-N,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,0.0,0.00729706929997
4208,#4674,S,dabigatran etexilate,KSGXQBZTULBEEQ-UHFFFAOYSA-N,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,0.0,0.00727934017777
1995,#2163,S,2-deoxy-2-amino glucitol-6-phosphate,LBNVXZROMBUNNQ-ZXXMMSQZSA-N,N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.00727670127526
5190,#5709,S,3*7*3'*4'-tetrahydroxyflavone,XHEFDIBZLJXQHF-UHFFFAOYSA-N,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.0,0.00724620837718
1504,#1618,S,kaempherol,IYRMWMYZSQPJKC-UHFFFAOYSA-N,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0,0.00724620837718
212,#229,S,omeprazole,SUBDBMMJDZJVOS-UHFFFAOYSA-N,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,0.0,0.00723875453696
1777,#1925,S,n-acetyl-d-galactosamine 6-sulfate,WJFVEEAIYIOATH-JAJWTYFOSA-N,CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O,0.0,0.00722993258387
5747,#6278,S,2-(4-{(3s*5s)-5-[(3*3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine,QWEWGXUTRTXFRF-KBPBESRZSA-N,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,0.0,0.0072263572365
4804,#5304,S,n-(3-chlorophenyl)-n-methyl-2-oxo-3-[(3*4*5-trimethyl-1h-pyrrol-2-yl)methyl]-2h-indole-5-sulfonamide,YMJLSOJLEXWATP-UHFFFAOYSA-N,Cc1[nH]c(CC2=c3cc(S(=O)(=O)N(C)c4cccc(Cl)c4)ccc3=NC2=O)c(C)c1C,0.0,0.0072212414816
1302,#1398,S,erythrityl tetranitrate,SNFOERUNNSHUGP-ZXZARUISSA-N,O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],0.0,0.00722110131755
5480,#6005,S,[5-(5-nitro-2-furyl)-1*3*4-oxadiazol-2-yl]thio}acetic acid,ITBNJCVIFHSKRL-UHFFFAOYSA-N,O=C(O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)o1,0.0,0.00721908779815
5228,#5748,S,1-decyl-3-trifluoro ethyl-sn-glycero-2-phosphomethanol,YBCDZAGHRGXDRX-HNNXBMFYSA-N,CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@@](=O)(O)OC,0.0,0.00721010519192
3204,#3527,S,4-(3-pyridin-2-yl-1h-pyrazol-4-yl)quinoline,IBCXZJCWDGCXQT-UHFFFAOYSA-N,c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1,0.0,0.00720811542124
2052,#2225,S,2-hydroxy-5-({1-[(2-naphthyloxy)methyl]-3-oxoprop-1-enyl}amino)tyrosine,PZWMZAFFUAWVDN-IBGZPJMESA-N,N[C@@H](Cc1cc(N/C(=C/C=O)COc2ccc3ccccc3c2)c(O)cc1O)C(=O)O,0.0,0.00720694893971
797,#854,S,dipyridamole,IZEKFCXSFNUWAM-UHFFFAOYSA-N,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0.0,0.00720346253365
908,#972,S,fluvastatin,FJLGEFLZQAZZCD-RTBURBONSA-N,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0,0.00719910953194
3387,#3737,S,cis-[4*5-bis-(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4*5-dihyd roimidazol-1-yl]-piperazin-1-yl-methanone,ZXIPEZDMQNYFOO-VSGBNLITSA-N,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1,0.0,0.0071963253431
6320,#6886,S,trimebutine,LORDFXWUHHSAQU-UHFFFAOYSA-N,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,0.0,0.0071883816272
1526,#1641,S,(s)-2-{methyl-[2-(naphthalene-2-sulfonylamino)-5-(naphthalene-2-sulfonyloxy)-benzoyl]-amino}-succinicacid,JOAALZBSMWLOPQ-GDLZYMKVSA-N,CN(C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccc2ccccc2c1)[C@H](CC(=O)O)C(=O)O,0.0,0.00717851659283
2283,#2489,S,n-[2-(1-maleimidyl)ethyl]-7-diethylaminocoumarin-3-carboxamide,OJBZDUMTXGGVSP-UHFFFAOYSA-N,CCN(CC)c1ccc2cc(C(=O)N/C=C\N3C(=O)CCC3=O)c(=O)oc2c1,0.0,0.00717411655933
5765,#6296,S,4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid,KUEKMTNOUPAOBS-UHFFFAOYSA-N,O=C(O)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,0.0,0.00717047369108
4857,#5358,S,2-[(2-methoxy-5-methylphenoxy)methyl]pyridine,AVXQTLSOXWQOHO-UHFFFAOYSA-N,COc1ccc(C)cc1OCc1ccccn1,0.0,0.00712230522186
5008,#5518,S,4-[4-(2*3-dihydro-1*4-benzodioxin-6-yl)-3-methyl-1h-pyrazol-5-yl]-6-ethylbenzene-1*3-diol,OWPMENVYXDJDOW-UHFFFAOYSA-N,CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,0.0,0.00708885909989
5246,#5766,S,n-methyl-1-[4-(9h-purin-6-yl)phenyl]methanamine,VRGSDHJXBVCQEL-UHFFFAOYSA-N,CNCc1ccc(-c2ncnc3[nH]cnc23)cc1,0.0,0.00708316266537
3008,#3313,S,6-(2*5-dimethoxy-benzyl)-5-methyl-pyrido[2*3-d]pyrimidine-2*4-diamine,VJXSSYDSOJBUAV-UHFFFAOYSA-N,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,0.0,0.00707654235885
5718,#6249,S,n-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide,MNEXDVSJIUQQRH-UHFFFAOYSA-N,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,0.0,0.00707450555637
940,#1005,S,rabeprazole,YREYEVIYCVEVJK-UHFFFAOYSA-N,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,0.0,0.0070717795752
2137,#2323,S,compound 19,UZOOIPXOYYJULJ-OALGXETFSA-N,C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@H]2c2ccc(O)cc2)cc1)N1CCCC1,0.0,0.00706680538133
1341,#1438,S,l-guluronic acid 6-phosphate,BIRSGZKFKXLSJQ-QTBDOELSSA-N,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O,0.0,0.00706357462332
1689,#1822,S,6-phosphogluconic acid,BIRSGZKFKXLSJQ-MGCNEYSASA-N,O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,0.0,0.00706357462332
3671,#4065,S,wrr-204,SUGQHICXCRBQOI-BHYZAODMSA-N,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccccc1)OCc1ccccc1,0.0,0.00705801835284
4886,#5388,S,4-phenoxy-n-(pyridin-2-ylmethyl)benzamide,HVLSCZSVTCNAQX-UHFFFAOYSA-N,O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1,0.0,0.00705647096038
4407,#4900,S,(5-(aminomethyl)-2h-spiro[benzofuran-3*4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone,YKTUSHSSKIWDRY-UHFFFAOYSA-N,NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,0.0,0.00704016536474
3803,#4206,S,(1s*2s*3r*4s*5s)-2*3*4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1e)-2-phenyl-n-(sulfooxy)ethanimidothioate,LZDZCEOFJWRJIA-YXRJLALLSA-N,O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.00702197849751
1521,#1636,S,acetylgalactosamine-4-sulfate,WHCJUIFHMJFEFZ-FMDGEEDCSA-N,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O,0.0,0.00701493676752
1,#10,S,tetrahydrofolic acid,MSTNYGQPCMXVAQ-KIYNQFGBSA-N,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,0.0,0.00701481709257
1636,#1766,S,dihydrofolic acid,OZRNSSUDZOLUSN-GFCCVEGCSA-N,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)=N2,0.0,0.00701481709257
1652,#1782,S,(6s)-5*6*7*8-tetrahydrofolate,MSTNYGQPCMXVAQ-VXGBXAGGSA-N,Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2,0.0,0.00701481709257
1290,#1386,S,lopinavir,KJHKTHWMRKYKJE-SUGCFTRWSA-N,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,0.0,0.00701382104307
5803,#6336,S,4-{[(2r)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1*3-diol,TWODFUZHWYZBHZ-MRXNPFEDSA-N,Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(O)cc1O,0.0,0.00700145121664
5670,#6200,S,1-methyl-3-naphthalen-2-yl-1h-pyrazolo[3*4-d]pyrimidin-4-amine,UOKGZPYGRJDACN-UHFFFAOYSA-N,Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21,0.0,0.00699524115771
5210,#5729,S,n-(p-cyanophenyl)-n'-diphenylmethyl-guanidine-acetic acid,KGHMYJFHUHFOGL-UHFFFAOYSA-N,N#Cc1ccc(N/C(=N\CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1,0.0,0.0069815418683
6200,#6759,S,amperozide,NNAIYOXJNVGUOM-UHFFFAOYSA-N,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,0.00695555005223
480,#517,S,alendronic acid,OGSPWJRAVKPPFI-UHFFFAOYSA-N,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.00695299822837
2992,#3294,S,9-n-phenylmethylamino-tacrine,JYJAEHAURXXPSD-UHFFFAOYSA-N,c1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1,0.0,0.00694502796978
6122,#6673,S,1-[(2-nitrophenyl)sulfonyl]-1h-pyrrolo[3*2-b]pyridine-6-carboxamide,USLOIFPDNUDIEG-UHFFFAOYSA-N,NC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1,0.0,0.00691892253235
6104,#6654,S,3*4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid,BCSVCWVQNOXFGL-UHFFFAOYSA-N,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0.0,0.00690145557746
4980,#5490,S,6-amino-2-[(2-morpholin-4-ylethyl)amino]-3*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,JUHXOBNFTFUPKQ-UHFFFAOYSA-N,Nc1nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2c(=O)[nH]1,0.0,0.00690110214055
3439,#3798,S,3-fluorosialic acid,ZQJAHJWWLQMSQT-GEFQIMLOSA-N,CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@H](C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO,0.0,0.00689298566431
2792,#3070,S,su9516,QNUKRWAIZMBVCU-UHFFFAOYSA-N,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,0.0,0.00688215764239
894,#958,S,diphenoxylate,HYPPXZBJBPSRLK-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0.0,0.00688128406182
3753,#4153,S,4-[(4-o-sulfamoylbenzyl)(4-cyanophenyl)amino]-4h-[1*2*4]-triazole,WEXGHQDVDVWOIU-UHFFFAOYSA-N,N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1,0.0,0.00687957974151
1492,#1605,S,6*4'-dihydroxy-3-methyl-3'*5'-dibromoflavone,GKDYOXMZSXVKPP-UHFFFAOYSA-N,Cc1c(-c2cc(Br)c(O)c(Br)c2)oc2ccc(O)cc2c1=O,0.0,0.00687385862693
5409,#5934,S,1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea,WEYNBWVKOYCCQT-UHFFFAOYSA-N,Cc1ccc(NC(=O)NCCSCc2ccc(CN(C)C)o2)cc1Cl,0.0,0.00686238333583
123,#135,S,ranolazine,XKLMZUWKNUAPSZ-UHFFFAOYSA-N,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0.0,0.00684939976782
2099,#2279,S,pd173955,VAARYSWULJUGST-UHFFFAOYSA-N,CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,0.0,0.00684652011842
1524,#1639,S,n-hydroxy 1n(4-methoxyphenyl)sulfonyl-4-(z*e-n-methoxyimino)pyrrolidine-2r-carboxamide,OJLWCTMBGWSVFC-JOYOIKCWSA-N,CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1,0.0,0.0068442444317
4899,#5403,S,3-[5-(1h-imidazol-1-yl)-7-methyl-1h-benzimidazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1h)-one,GLTRPHMPCVLOJS-UHFFFAOYSA-N,Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,0.0,0.00683277007192
6408,#7005,S,azelnidipine,ZKFQEACEUNWPMT-UHFFFAOYSA-N,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,0.0,0.00682713882998
5488,#6014,S,n-{[6-(pentyloxy)naphthalen-2-yl]sulfonyl}-d-glutamic acid,LIGACKDHLKEZFH-GOSISDBHSA-N,CCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1,0.0,0.00682040117681
5487,#6012,S,n-[(6-butoxynaphthalen-2-yl)sulfonyl]-l-glutamic acid,UAGYXJBYAFGRFR-KRWDZBQOSA-N,CCCCOc1ccc2cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1,0.0,0.00682040117681
3596,#3978,S,4-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol,OTMLAWRVLMYMDF-UHFFFAOYSA-N,CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1,0.0,0.00680755358189
4982,#5492,S,(2r*3r*4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol,XPVKGTWRXBSJKO-LHXLBICKSA-N,C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1,0.0,0.00680690584704
3049,#3355,S,compound 4-d,TWZNCTCQAGRUGQ-KAYWLYCHSA-N,Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1,0.0,0.00680690584704
2318,#2528,S,4-(1*3-benzodioxol-5-yl)-5-(5-ethyl-2*4-dihydroxyphenyl)-2h-pyrazole-3-carboxylic acid,LCTWZJKHOGKNMX-UHFFFAOYSA-N,CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O,0.0,0.00680247833952
6106,#6656,S,1-[(2s)-4-(5-phenyl-1h-pyrazolo[3*4-b]pyridin-4-yl)morpholin-2-yl]methanamine,YBRZCAKSBYWZTC-ZDUSSCGKSA-N,NC[C@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1,0.0,0.00679704593495
6051,#6599,S,2*6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2-methyl-4-isoxazolyl]-phenol,SLPKYEWAKMNCPT-UHFFFAOYSA-N,Cc1cc(CCCOc2c(C)cc(-c3coc(C)n3)cc2C)on1,0.0,0.00679279118776
1539,#1654,S,n6-benzyl adenosine-5'-diphosphate,MRHGMAGSDAQUFH-HVOFVXBASA-N,O=P(O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@H]1O,0.0,0.00678765540943
1756,#1897,S,balanol analog 8,XVLMXAUKCDSMMW-WBZRNCBQSA-N,CC[C@@H](C)c1cc(C(=O)N[C@H]2CNCCC[C@H]2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O,0.0,0.00676964502782
3767,#4167,S,(9s)-9-[(8-ammoniooctyl)amino]-1*2*3*4*9*10-hexahydroacridinium,LFBAUYQQFKFFCF-UHFFFAOYSA-N,NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,0.0,0.00674645602703
1465,#1577,S,1-ter-butyl-3-p-tolyl-1h-pyrazolo[3*4-d]pyrimidin-4-ylamine,ZVPDNRVYHLRXLX-UHFFFAOYSA-N,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,0.0,0.00673750927672
4443,#4937,S,n-{2*4-difluoro-3-[(5-pyridin-3-yl-1h-pyrrolo[2*3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide,ILXJWLWSYAWJKZ-UHFFFAOYSA-N,CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,0.0,0.00670536188409
60,#69,S,valsartan,ACWBQPMHZXGDFX-QFIPXVFZSA-N,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,0.0,0.00668937433511
4969,#5477,S,2-(6-chloro-3-{[2*2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluorophenyl)methyl]acetamide,ZIGSBBKEPNQXRG-UHFFFAOYSA-N,O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F,0.0,0.00666780024767
5029,#5540,S,n-methyl(5-(pyridin-3-yl)furan-2-yl)methanamine,MDGMPFRIYUFRRX-UHFFFAOYSA-N,CNCc1ccc(-c2cccnc2)o1,0.0,0.00664600962773
5033,#5544,S,(5-(pyridin-3-yl)furan-2-yl)methanamine,LENAVORGWBTPJR-UHFFFAOYSA-N,NCc1ccc(-c2cccnc2)o1,0.0,0.00664600962773
3104,#3411,S,1-[4-(octahydro-pyrido[1*2-a]pyrazin-2-yl)-phenyl]-2-phenyl-1*2*3*4-tetrahydro-isoquinolin-6-ol,ZGHFWBDHZZKWSI-GGXMVOPNSA-N,Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@@H]3C2)cc1,0.0,0.00664084218442
4992,#5502,S,3-[4-(2-methyl-imidazo[4*5-c]pyridin-1-yl)benzyl]-3h-benzothiazol-2-one,WUOLYUKMMRCXGH-UHFFFAOYSA-N,Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3ccccc32)cc1,0.0,0.00662444252521
161,#174,S,pamidronate,WRUUGTRCQOWXEG-UHFFFAOYSA-N,NCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.0066129961051
4580,#5077,S,5-[(3r)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2*4-diamine,JPENSYBRTSIYGO-AWEZNQCLSA-N,COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,0.0,0.00660424912348
4295,#4787,S,5-[(3s)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2*4-diamine,YYCPXVRHQUEVAW-CQSZACIVSA-N,COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1,0.0,0.00660424912348
5172,#5691,S,2-phenyl-4h-chromen-4-one,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,O=c1cc(-c2ccccc2)oc2ccccc12,0.0,0.00659639528021
5525,#6051,S,6-(2*6-dimethoxyphenyl)pyrido[2*3-d]pyrimidine-2*7-diamine,LRPHIAJXODIASX-UHFFFAOYSA-N,COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N,0.0,0.00658787740394
275,#296,S,gentian violet,LGLFFNDHMLKUMI-UHFFFAOYSA-N,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,0.0,0.00658352859318
1013,#1083,S,ridogrel,GLLPUTYLZIKEGF-UHFFFAOYSA-N,O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1,0.0,0.00657083187252
497,#537,S,leucovorin,VVIAGPKUTFNRDU-ABLWVSNPSA-N,Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,0.0,0.00656586047262
6512,#7150,S,levoleucovorin,VVIAGPKUTFNRDU-STQMWFEESA-N,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,0.0,0.00656586047262
6131,#6682,S,dimetindene,MVMQESMQSYOVGV-UHFFFAOYSA-N,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,0.0,0.00656496733427
2842,#3128,S,3-pyridin-4-yl-2*4-dihydro-indeno[1*2-.c.]pyrazole,NHOACLCXCKJMAK-UHFFFAOYSA-N,c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1,0.0,0.00656130490825
5684,#6214,S,2-amino-n*n-bis(phenylmethyl)-1*3-oxazole-5-carboxamide,KIJXWOGFYAWTNC-UHFFFAOYSA-N,Nc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1,0.0,0.00654347613454
979,#1049,S,orphenadrine,QVYRGXJJSLMXQH-UHFFFAOYSA-N,Cc1ccccc1C(OCCN(C)C)c1ccccc1,0.0,0.00652787834406
4372,#4865,S,[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile,ZKJVCUXZMYKTLT-UHFFFAOYSA-N,N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,0.0,0.00651354156435
2827,#3112,S,reactive red 1 dye,LOCFSBZWHQIILX-UHFFFAOYSA-N,Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)n1,0.0,0.00651004072279
4979,#5489,S,1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7h-pyrrolo[2*3-d]pyrimidin-2-yl}methanamine,GCJSOJRPNOWSEH-UHFFFAOYSA-N,CN1CCN(c2ccc(Cc3cc4cnc(CN)nc4n3C3CCCCC3)cc2)CC1,0.0,0.00649404758587
5264,#5785,S,(1-hydroxydodecane-1*1-diyl)bis(phosphonic acid),KKVZONPEMODBBG-UHFFFAOYSA-N,CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.00648930249736
5344,#5868,S,3-(1h-benzimidazol-2-yl)-1h-indazole,JTKFRFMSUBOCIQ-UHFFFAOYSA-N,c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1,0.0,0.00648829713464
982,#1052,S,cyclizine,UVKZSORBKUEBAZ-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,0.00648822356015
2074,#2250,S,2-hydroxy-5-({1-[(4-methylphenoxy)methyl]-3-oxoprop-1-enyl}amino)-l-tyrosine,FSNBWEOGSXUNGF-INIZCTEOSA-N,Cc1ccc(OC/C(=C/C=O)Nc2cc(C[C@H](N)C(=O)O)c(O)cc2O)cc1,0.0,0.00648608105257
955,#1022,S,diphenylpyraline,OWQUZNMMYNAXSL-UHFFFAOYSA-N,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0.0,0.006476550363
5919,#6460,S,4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide,YBKLJTXDSBEVRV-UHFFFAOYSA-N,NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1,0.0,0.00646940851584
5434,#5959,S,1-cyclopentyl-3-(1h-pyrrolo[2*3-b]pyridin-5-yl)-1h-pyrazolo[3*4-d]pyrimidin-4-amine,NVRXTLZYXZNATH-UHFFFAOYSA-N,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.0,0.00646096700802
4581,#5078,S,5-[(3r)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2*4-diamine,QVXYJVHNRPNRJL-HNNXBMFYSA-N,COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,0.0,0.00645557045937
5378,#5903,S,n~3~-[5-(1h-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2*3-diamine,KMBPJSHPAXOXBT-UHFFFAOYSA-N,Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1,0.0,0.00645191920921
5273,#5794,S,4-{4-[2-(1a*7a-dimethyl-4-oxy-octahydro-1-oxa-4-aza-cyclopropa[a]naphthalen-4-yl) -acetylamino]-phenylcarbamoyl}-butyric acid,VFIZFTGABDUGCF-UPVHCHBVSA-N,C[C@]12CCC[N@+]([O-])(CC(=O)Nc3ccc(NC(=O)CCCC(=O)O)cc3)[C@@H]1CC[C@@]1(C)O[C@@H]21,0.0,0.00644587911665
5361,#5885,S,3-{[(3-fluoro-3'-methoxybiphenyl-4-yl)amino]carbonyl}thiophene-2-carboxylic acid,GIUMGVUBDBDTDX-UHFFFAOYSA-N,COc1cccc(-c2ccc(NC(=O)c3ccsc3C(=O)O)c(F)c2)c1,0.0,0.00643895706162
2293,#2499,S,brodimoprim-4*6-dicarboxylate,SZAVCZNFKJSWRN-LBPRGKRZSA-N,COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@@H](CCC(=O)O)C(=O)O)c1Br,0.0,0.00643129553646
3102,#3409,S,2'-deoxyuridylic acid,JSRLJPSBLDHEIO-SHYZEUOFSA-N,O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,0.0,0.00642301235348
2807,#3088,S,2'-deoxyuridine 3'-monophosphate,LXKGKXYIAAKOCT-SHYZEUOFSA-N,O=c1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,0.0,0.00642301235348
2429,#2657,S,pnu177836,WVFJFYADATXBBE-ZKBMQHRLSA-N,CCCCCN[C@H](O)[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)N[C@@H](O)[C@@H](Cc1ccccc1)N[C@H](O)OC(C)(C)C,0.0,0.00641867518425
3100,#3407,S,2'-deoxycytidine-5'-monophosphate,NCMVOABPESMRCP-GKROBHDKSA-N,Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1,0.0,0.00641337921843
6188,#6746,S,canagliflozin,XTNGUQKDFGDXSJ-ZXGKGEBGSA-N,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,0.0,0.00641173589975
4329,#4822,S,1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-phenylurea,DHNYNLNKNQJSHF-UHFFFAOYSA-N,CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1,0.0,0.0064028929919
4093,#4539,S,gw 501516,YDBLKRPLXZNVNB-UHFFFAOYSA-N,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,0.0,0.00640142150223
5247,#5767,S,(s)-1-phenyl-1-[4-(9h-purin-6-yl)phenyl]methanamine,CWHMAWBXRCDOEB-HNNXBMFYSA-N,N[C@@H](c1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1,0.0,0.00639394717291
2946,#3246,S,9-(4-hydroxyphenyl)-2*7-phenanthroline,IUSSGTWHFMSCOY-UHFFFAOYSA-N,Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1,0.0,0.00639366498217
3602,#3985,S,r-2-{[4'-methoxy-(1*1'-biphenyl)-4-yl]-sulfonyl}-amino-6-methoxy-hex-4-ynoic acid,QJKGJGURDPRKGW-LJQANCHMSA-N,COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O,0.0,0.00638821488246
5173,#5692,S,famoxadone,PCCSBWNGDMYFCW-QFIPXVFZSA-N,C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,0.0,0.00637792330235
5801,#6334,S,n-1*10-phenanthrolin-5-ylacetamide,AAJXINSCZMZERD-UHFFFAOYSA-N,CC(=O)Nc1cc2cccnc2c2ncccc12,0.0,0.00637376355007
4642,#5140,S,(1s)-1-(1h-indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1*7]naphtyridin-5-yloxy)-ehylamine,DQIXTEDFNFZMCM-SFHVURJKSA-N,N[C@H](COc1cncc2nc(-c3ccncc3)ccc12)Cc1c[nH]c2ccccc12,0.0,0.00637188274413
5021,#5532,S,n*n-dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine,PJHSLLRNPASXIS-UHFFFAOYSA-N,CN(C)Cc1ccc(-c2cccnc2)o1,0.0,0.00636928062886
6403,#7000,S,blonanserin,XVGOZDAJGBALKS-UHFFFAOYSA-N,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,0.0,0.00636114738882
3757,#4157,S,2-[2-ethanesulfonylamino-3-(5-propoxy-1h-indol-3-yl)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide),UHMORXPPNXDKHY-LOSJGSFVSA-N,CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(=N)N)cc3)c2c1,0.0,0.0063165249303
892,#956,S,tegaserod,IKBKZGMPCYNSLU-UHFFFAOYSA-N,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,0.0,0.00630987854674
5051,#5562,S,3-(7-diaminomethyl-naphthalen-2-yl)-propionic acid ethyl ester,LOYXUXZQQVEADT-ZEQRLZLVSA-N,CCOC(=O)[C@@H](Cc1ccc2ccc(C(N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1,0.0,0.00630801636726
3871,#4280,S,nimesulide,HYWYRSMBCFDLJT-UHFFFAOYSA-N,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.0,0.00628932705149
2181,#2374,S,je-2147* ag1776* kni-764,CUFQBQOBLVLKRF-FPNNDXFKSA-N,Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C,0.0,0.00628596032038
4249,#4726,S,alcaftadine,MWTBKTRZPHJQLH-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,0.0,0.00626775482669
2767,#3036,S,(3*4*5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-phosphoramidic acid dimethyl ester,LJBUJRWZZYUNKX-RLMOJYMMSA-N,COP(=O)(N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC,0.0,0.00622202921659
3994,#4414,S,darusentan,FEJVSJIALLTFRP-LJQANCHMSA-N,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,0.0,0.00622131302953
3811,#4215,S,4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl)pyrimidin-2-yl]carbonyl]piperazine,NSAQIPHWHHJZTN-UHFFFAOYSA-N,O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0.0,0.0062168482691
4998,#5508,S,n-[2-(5-methyl-4h-1*2*4-triazol-3-yl)phenyl]-7h-pyrrolo[2*3-d]pyrimidin-4-amine,OKGCSZUKOGMZAL-UHFFFAOYSA-N,Cc1nnc(-c2ccccc2Nc2ncnc3[nH]ccc23)[nH]1,0.0,0.00619976734743
2948,#3248,S,5*10-dideazatetrahydrofolic acid,ZUQBAQVRAURMCL-SWLSCSKDSA-N,Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2,0.0,0.00619497708976
739,#793,S,repaglinide,FAEKWTJYAYMJKF-QHCPKHFHSA-N,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,0.0,0.00617751060054
6443,#7046,S,lumacaftor,UFSKUSARDNFIRC-UHFFFAOYSA-N,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,0.0,0.00617285538465
5868,#6402,S,6-amino-2-[(1-naphthylmethyl)amino]-3*7-dihydro-8h-imidazo[4*5-g]quinazolin-8-one,MCEZMMDIEXECTI-UHFFFAOYSA-N,Nc1nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2c(=O)[nH]1,0.0,0.00617167912424
6397,#6993,S,droxicam,OEHFRZLKGRKFAS-UHFFFAOYSA-N,CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,0.0,0.00616873148829
269,#289,S,zoledronic acid,XRASPMIURGNCCH-UHFFFAOYSA-N,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,0.0,0.00615518819541
5809,#6342,S,(4as)-5-[(2*4-diaminopteridin-6-yl)methyl]-4a*5-dihydro-2h-dibenzo[b*f]azepin-8-ol,PCBWLKUEKANDCL-INIZCTEOSA-N,Nc1nc(N)c2nc(CN3c4ccc(O)cc4C=CC4=CCC=C[C@@H]43)cnc2n1,0.0,0.00615147314966
5826,#6359,S,5-[2-(4-hydroxyphenyl)ethyl]benzene-1*3-diol,HITJFUSPLYBJPE-UHFFFAOYSA-N,Oc1ccc(CCc2cc(O)cc(O)c2)cc1,0.0,0.00614758813754
5914,#6452,S,(2e)-n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide,ZCIXBBSRVLSRJQ-UHFFFAOYSA-N,CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0,0.00614464655519
5436,#5961,S,1-(1-methylethyl)-3-quinolin-6-yl-1h-pyrazolo[3*4-d]pyrimidin-4-amine,GEZALMMCQYDFML-UHFFFAOYSA-N,CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21,0.0,0.00614151405171
5626,#6153,S,(5s)-5-(3-aminopropyl)-3-(2*5-difluorophenyl)-n-ethyl-5-phenyl-4*5-dihydro-1h-pyrazole-1-carboxamide,OQMVLDZJPRSNOG-NRFANRHFSA-N,CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1,0.0,0.00614055106416
3828,#4234,S,2*6-anhydro-3-deoxy-3-fluoronononic acid,LYONSLFAVFDWPW-KVCYNOHXSA-N,O=C(O)[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1F,0.0,0.00614027120173
5852,#6386,S,4-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide,VXONTEUOQXFJJS-UHFFFAOYSA-N,N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1,0.0,0.00613949401304
5844,#6378,S,3-({4-[(6-chloro-1-benzothien-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide,PRMSFVUWLBPPLY-UHFFFAOYSA-N,N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1,0.0,0.00613949401304
5582,#6109,S,3-diphenol-6-nitro-3h-benzo[de]isochromen-1-one,FLWABCQDXUKNQY-UHFFFAOYSA-N,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23,0.0,0.00613426510245
5332,#5856,S,n-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2*2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide,DZEJHPMTDNDECN-UHFFFAOYSA-N,N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F,0.0,0.00612104358152
4924,#5429,S,(2s)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol,MEIJADBULOETOV-KRWDZBQOSA-N,CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,0.0,0.0061160470359
2174,#2364,S,2*4-dinitrophenyl 2-deoxy-2-fluoro-beta-d-allopyranoside,UFSBFVZQJZMIOU-LZQZFOIKSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1,0.0,0.00611156458035
5538,#6064,S,2*4-dinitrophenyl 2-deoxy-2-fluoro-beta-d-mannopyranoside,UFSBFVZQJZMIOU-IYKVGLELSA-N,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2F)c([N+](=O)[O-])c1,0.0,0.00611156458035
6222,#6784,S,hexoprenaline,OXLZNBCNGJWPRV-UHFFFAOYSA-N,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,0.0,0.00610297685489
4703,#5202,S,2-(6-methylpyridin-2-yl)-n-pyridin-4-ylquinazolin-4-amine,JONFDFIXMPXTRH-UHFFFAOYSA-N,Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,0.0,0.00609341962263
2493,#2729,S,sri-9662,WNDJHUNKXPAREB-UHFFFAOYSA-N,COc1ccc(OC)c(/C=C\c2cnc3nc(N)nc(N)c3c2C)c1,0.0,0.0060927583836
3340,#3685,S,n-(allyloxycarbonyl)-4-[n-(carboxy-formyl)-2-(benzoic acid)-amino]-l-phenylalaninyl-amino-butyloxy-(6-hydroxy-benzoic acid methyl ester),JTJBRKLISQICDU-XMMPIXPASA-N,C=CCOC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC,0.0,0.00607039779425
2085,#2263,S,8-(2-chloro-3*4*5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9h-purin-6-ylamine,KCIOVTSUEXGUFJ-UHFFFAOYSA-N,C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,0.0,0.00606901710853
1739,#1876,S,[3-(4-bromo-2-fluoro-benzyl)-7-chloro-2*4-dioxo-3*4-dihydro-2h-quinazolin-1-yl]-acetic acid,SXONDGSPUVNZLO-UHFFFAOYSA-N,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,0.0,0.00606790650636
4163,#4622,S,regadenoson,LZPZPHGJDAGEJZ-AKAIJSEGSA-N,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,0.0,0.00606594514102
4771,#5271,S,4-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-2-methoxyphenol,GYPHGCGOSZJXOT-UHFFFAOYSA-N,COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O,0.0,0.00606488483027
4896,#5400,S,5-[5*6-bis(methyloxy)-1h-benzimidazol-1-yl]-3-{[1-(2-chlorophenyl)ethyl]oxy}-2-thiophenecarboxamide,UHCHLTQBLNUYRT-GFCCVEGCSA-N,COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,0.0,0.00606382731348
1025,#1095,S,dantrolene,OZOMQRBLCMDCEG-UHFFFAOYSA-N,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0.0,0.0060606924817
6105,#6655,S,raloxifene core,MDGWZLQPNOETLH-UHFFFAOYSA-N,Oc1ccc(-c2cc3ccc(O)cc3s2)cc1,0.0,0.00605296203867
1414,#1520,S,n-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester,JJLGQWCKMHPBEB-DEOSSOPVSA-N,COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,0.0,0.00604192679748
4681,#5180,S,6-[2-(3'-methoxybiphenyl-3-yl)ethyl]pyridin-2-amine,AEVBKBAFFJKFJZ-UHFFFAOYSA-N,COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1,0.0,0.00603392301127
4685,#5184,S,n-(5-chloro-1*3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine,QHIMVPIOWKYPSO-UHFFFAOYSA-N,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1,0.0,0.00603317376226
5795,#6328,S,2-methylcarbamoyl-3-(4-phosphonooxy-phenyl)-cyclopropanecarboxylic acid,GIIUHKRUTUSHAB-IVZWLZJFSA-N,CNC(=O)[C@@H]1[C@H](c2ccc(OP(=O)(O)O)cc2)[C@H]1C(=O)O,0.0,0.00602947734296
1485,#1598,S,tryptophanyl-5'amp,IFQVDHDRFCKAAW-SQIXAUHQSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,0.0,0.00602259999141
4732,#5232,S,5*6-diphenyl-n-(2-piperazin-1-ylethyl)furo[2*3-d]pyrimidin-4-amine,PTILEOLOGGMFCS-UHFFFAOYSA-N,c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1,0.0,0.00598843628541
4860,#5361,S,(10r)-10-methyl-3-(6-methylpyridin-3-yl)-9*10*11*12-tetrahydro-8h-[1*4]diazepino[5'*6':4*5]thieno[3*2-f]quinolin-8-one,CMWRPDHVGMHLSZ-GFCCVEGCSA-N,Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,0.0,0.00598624860868
2382,#2601,S,n-hydroxy-4-(methyl{[5-(2-pyridinyl)-2-thienyl]sulfonyl}amino)benzamide,LFGYSFPVLMPUPE-UHFFFAOYSA-N,CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1,0.0,0.00597677053884
4052,#4482,S,pleconaril,KQOXLKOJHVFTRN-UHFFFAOYSA-N,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,0.0,0.00596748897806
4968,#5476,S,2-(6-chloro-3-{[2*2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluoro-3-methyl-6-pyridinyl)methyl]acetamide,WOYBPRBUPLYTPY-UHFFFAOYSA-N,Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,0.0,0.00596124632284
5771,#6302,S,[n-(2*4-diaminopteridin-6-yl)-methyl]-dibenz[b*f]azepine,NXCCIJQEAKMFGW-UHFFFAOYSA-N,Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1,0.0,0.00595741905272
4816,#5316,S,n~2~-1h-benzimidazol-5-yl-n~4~-(3-cyclopropyl-1h-pyrazol-5-yl)pyrimidine-2*4-diamine,WJNBSTLIALIIEW-UHFFFAOYSA-N,c1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc3[nH]cnc3c2)n1,0.0,0.00595332868397
4584,#5081,S,5-[(3r)-3-(5-methoxy-2'*6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2*4-diamine,XZXVRKHUCSXVBM-AWEZNQCLSA-N,COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,0.0,0.00595010165125
4582,#5079,S,5-[(3r)-3-(5-methoxy-3'*5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2*4-diamine,ATFDKOLABYIYCC-INIZCTEOSA-N,COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,0.0,0.00595010165125
4482,#4977,S,2-amino-7-fluoro-5-oxo-5h-chromeno[2*3-b]pyridine-3-carboxamide,GCHMLYYPYFXLQB-UHFFFAOYSA-N,NC(=O)c1cc2c(=O)c3cc(F)ccc3oc2nc1N,0.0,0.0059460978955
1473,#1585,S,o3-sulfonylgalactose,HHRMGTRTCHNCRO-XKTQNOIPSA-N,O=S(=O)(O)O[C@H]1[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O,0.0,0.00593788223341
2315,#2525,S,o4-sulfonylgalactose,LOTQRUGOUKUSEY-RUTHBDMASA-N,O=S(=O)(O)O[C@H]1[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.00593788223341
4148,#4605,S,sulfadimethoxine,ZZORFUFYDOWNEF-UHFFFAOYSA-N,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0.0,0.00593269150704
1665,#1796,S,n-[(furan-2-yl)carbonyl]-(s)-leucyl-(r)-[1-amino-2(1h-indol-3-yl)ethyl]-phosphonic acid,WHPKSASOSKNDPY-PKOBYXMFSA-N,CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O,0.0,0.00592898344621
5278,#5800,S,1-(dimethylamino)-3-(4-{{4-(2-methylimidazo[1*2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol,VCPXSBULBDYRLT-SFHVURJKSA-N,Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1,0.0,0.00591657450423
1318,#1414,S,sc-74020,YJNCFXPJICILOK-HHHXNRCGSA-N,CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1,0.0,0.0059054447338
5362,#5886,S,3-({[3*5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)thiophene-2-carboxylic acid,CGNHUSCKOHDSMR-UHFFFAOYSA-N,O=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O,0.0,0.00590364262462
5032,#5543,S,2-[(2*4-dichloro-5-methylphenyl)sulfonyl]-1*3-dinitro-5-(trifluoromethyl)benzene,INAZPZCJNPPHGV-UHFFFAOYSA-N,Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl,0.0,0.00589650776237
6373,#6969,S,talopram,LJBBMCNHIUJBDU-UHFFFAOYSA-N,CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21,0.0,0.00587766291574
766,#820,S,methantheline,GZHFODJQISUKAY-UHFFFAOYSA-N,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0.0,0.00587616395205
6369,#6965,S,nisoxetine,ITJNARMNRKSWTA-UHFFFAOYSA-N,CNCCC(Oc1ccccc1OC)c1ccccc1,0.0,0.00586758274585
4557,#5054,S,5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2*4*6(2h*3h)-trione,FMKQJGOROFNCGM-UHFFFAOYSA-N,O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3ncccn3)CC2)C(=O)N1,0.0,0.00586732383817
3956,#4374,S,flunarizine,SMANXXCATUTDDT-UHFFFAOYSA-N,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0.0,0.00586725166067
5618,#6145,S,4-(6-cyclohexylmethoxy-9h-purin-2-ylamino)--benzamide,RUUOIINPNMNPIU-UHFFFAOYSA-N,NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,0.0,0.00586672034115
4449,#4943,S,9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3*4-c]carbazole-1*3(2h*6h)-dione,AOGOZJCRIFBTTN-UHFFFAOYSA-N,COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO,0.0,0.00586532475427
3674,#4068,S,8-(2-chloro-3*4*5-trimethoxy-benzyl)-9-pent-4-ylnyl-9h-purin-6-ylamine,WUJFGZAAFADPSF-UHFFFAOYSA-N,C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,0.0,0.00586345931515
4043,#4472,S,anatibant,XUHBBTKJWIBQMY-MHZLTWQESA-N,Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1,0.0,0.00582943577319
533,#578,S,moexipril,UWWDHYUMIORJTA-HSQYWUDLSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,0.0,0.00581909622997
4567,#5064,S,{4-[2*2-bis(5-methyl-1*2*4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid,SXDBFKLPNPUPRI-UHFFFAOYSA-N,Cc1nc(C(Cc2ccccc2)(Cc2ccc(NS(=O)(=O)O)cc2)c2noc(C)n2)no1,0.0,0.0058190850541
5498,#6024,S,2-(methylamino)-n-(4-methyl-1*3-thiazol-2-yl)-5-[(4-methyl-4h-1*2*4-triazol-3-yl)sulfanyl]benzamide,XRJAKERBMMBUGR-UHFFFAOYSA-N,CNc1ccc(Sc2nncn2C)cc1C(=O)Nc1nc(C)cs1,0.0,0.00580954784527
3741,#4141,S,n-[4-(aminosulfonyl)benzyl]-5-(5-chloro-2*4-dihydroxyphenyl)-1h-pyrazole-4-carboxamide,OOHYJGNSESWEFT-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,0.0,0.00580446608365
616,#667,S,propantheline,VVWYOYDLCMFIEM-UHFFFAOYSA-N,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0.0,0.00580440834165
4983,#5493,S,(2s)-2-[(2*1*3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-n-pyridin-4-ylacetamide,ADRNPUSZBRQDBG-KRWDZBQOSA-N,O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0.0,0.00579226436093
4205,#4671,S,mepyramine,YECBIJXISLIIDS-UHFFFAOYSA-N,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0.0,0.00578597094864
3760,#4160,S,inhibitor q8467 of dupont merck,HFLCERPZYCWLSZ-VKONIRKNSA-N,O=C(Nc1nccs1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,0.0,0.00577779999003
960,#1027,S,desipramine,HCYAFALTSJYZDH-UHFFFAOYSA-N,CNCCCN1c2ccccc2CCc2ccccc21,0.0,0.0057673510164
5243,#5763,S,(3r*4s)-1-(3*4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine,DQJXBZGPJVSWFI-ROUUACIJSA-N,COc1ccc(N2CC[C@H](N)[C@H](c3cccc(C)c3)C2)cc1OC,0.0,0.0057663670741
4445,#4939,S,4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile,SZUVGMCKKLJAFX-UHFFFAOYSA-N,COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1,0.0,0.00576197262853
5038,#5549,S,4-(2-aminoethoxy)-n-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3*5-dimethylbenzamide,CKBBGCJYKCLKHE-UHFFFAOYSA-N,CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1,0.0,0.0057604839094
1388,#1490,S,(3r)-4-(p-toluenesulfonyl)-1*4-thiazane-3-carboxylicacid-l-phenylalanine ethyl ester,NDDSSAGSYFVBTG-SFTDATJTSA-N,CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1,0.0,0.00574422208592
325,#347,S,imipramine,BCGWQEUPMDMJNV-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccccc21,0.0,0.00573660200462
6372,#6968,S,daledalin,YFAIJBZEDDOCAN-UHFFFAOYSA-N,CNCCCC1(C)CN(c2ccccc2)c2ccccc21,0.0,0.00573660200462
5558,#6084,S,4-(4-methoxy-1h-pyrrolo[2*3-b]pyridin-3-yl)pyrimidin-2-amine,GGEWEQJWGGJUHO-UHFFFAOYSA-N,COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12,0.0,0.00573542714119
3913,#4328,S,2-o-(3'-amidinophenyl)-5-o-(4''-amidinophenyl}-1*4:3*6-dianhydro-d-sorbitol,DKBAWRNTUZFJKV-XMTFNYHQSA-N,N=C(N)c1ccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1,0.0,0.00572407757863
3910,#4325,S,2*5-bis-o-{3-[amino(imino)methyl]phenyl}-1*4:3*6-dianhydro-d-glucitol,IBIUTOFGXGGVKQ-XMTFNYHQSA-N,N=C(N)c1cccc(O[C@H]2CO[C@@H]3[C@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)c1,0.0,0.00572407757863
3912,#4327,S,2*5-o*o-bis-{4'*4''-amidinophenyl}-1*4:3*6-dianhydro-d-sorbitol,CDEVHSIVANGYRI-XMTFNYHQSA-N,N=C(N)c1ccc(O[C@H]2CO[C@@H]3[C@H](Oc4ccc(C(=N)N)cc4)CO[C@H]23)cc1,0.0,0.00572407757863
3911,#4326,S,2-o-(4'-amidinophenyl)-5-o-(3''-amidinophenyl)-1*4:3*6-dianhydro-d-sorbitol,DKBAWRNTUZFJKV-BSDSXHPESA-N,N=C(N)c1ccc(O[C@H]2CO[C@@H]3[C@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1,0.0,0.00572407757863
295,#316,S,triprolidine,CBEQULMOCCWAQT-UHFFFAOYSA-N,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0.0,0.0057042138651
5911,#6449,S,3-fluoro-n-[1-(4-fluorophenyl)-3-(2-thienyl)-1h-pyrazol-5-yl]benzenesulfonamide,GULUFDCOGAXLEP-UHFFFAOYSA-N,O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1,0.0,0.00570290815085
4963,#5471,S,n'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide,ZLQBZYKAQQWOTK-UHFFFAOYSA-N,O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1,0.0,0.00567783042789
5425,#5950,S,1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea,DDDLGNOZDKDSEG-UHFFFAOYSA-N,O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1,0.0,0.00565539114177
4799,#5299,S,6-phenyl[5h]pyrrolo[2*3-b]pyrazine,PRIGRJPRGZCFAS-UHFFFAOYSA-N,CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12,0.0,0.00565475830808
3309,#3652,S,9-butyl-8-(2*5-dimethoxy-benzyl)-2-fluoro-9h-purin-6-ylamine,PASRTKOWXJDFFV-UHFFFAOYSA-N,CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,0.0,0.00564034143463
2556,#2800,S,8-(2*5-dimethoxy-benzyl)-2-fluoro-9-pent-9h-purin-6-ylamine,RMOYVWKKOKERSW-UHFFFAOYSA-N,C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,0.0,0.00564034143463
308,#330,S,gemcitabine,SDUQYLNIPVEERB-QPPQHZFASA-N,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.0,0.00563616259024
4935,#5442,S,3-(2-aminoquinazolin-6-yl)-1-(3*3-dimethylindolin-6-yl)-4-methylpyridin-2(1h)-one,LHLGUOHREUTYTO-UHFFFAOYSA-N,Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1,0.0,0.00562507519498
5396,#5921,S,(methylpyridazine piperidine butyloxyphenyl)ethylacetate,AQILFLLHLFBLLG-UHFFFAOYSA-N,CCOC(=O)c1ccc(OCCCCC2CCN(c3ccc(C)nn3)CC2)cc1,0.0,0.00562284560874
1668,#1799,S,2-{4-[4-(4-chloro-phenoxy)-benzenesulfonyl]-tetrahydro-pyran-4-yl}-n-hydroxy-acetamide,QOPFTBAEAJQKSY-UHFFFAOYSA-N,O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO,0.0,0.00562130473554
6256,#6818,S,dimetacrine,RYQOGSFEJBUZBX-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,0.0,0.00560126500204
565,#611,S,trimipramine,ZSCDBOWYZJWBIY-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,0.0,0.00560126500204
4833,#5333,S,methyl (2z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate,WFDXOXNFNRHQEC-UHFFFAOYSA-N,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,0.0,0.00558745767921
1067,#1140,S,sunitinib,WINHZLLDWRZWRT-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0.0,0.00558440107852
293,#314,S,zolpidem,ZAFYATHCZYHLPB-UHFFFAOYSA-N,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0.0,0.00557404151186
1625,#1753,S,5-(4-morpholin-4-yl-phenylsulfanyl)-2*4-quinazolinediamine,CZLWCJRHDBTCGQ-UHFFFAOYSA-N,Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1,0.0,0.00557117396966
2513,#2752,S,ic261,JBJYTZXCZDNOJW-UHFFFAOYSA-N,COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1,0.0,0.00555302063003
5019,#5530,S,4-[5-(3-iodo-phenyl)-2-(4-methanesulfinyl-phenyl)-1h-imidazol-4-yl]-pyridine,RXDZANYWRNIAOR-HHHXNRCGSA-N,C[S@@](=O)c1ccc(-c2nc(-c3ccncc3)c(-c3cccc(I)c3)[nH]2)cc1,0.0,0.00554752815515
5155,#5672,S,1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]thio}methyl)phenyl]-2*2*2-trifluoroethane-1*1-diol,GPBGHVRNVGXPNM-UHFFFAOYSA-N,Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)(O)C(F)(F)F)c1,0.0,0.00554566085339
6077,#6626,S,2-({8-[(3r)-3-aminopiperidin-1-yl]-1*3-dimethyl-2*6-dioxo-1*2*3*6-tetrahydro-7h-purin-7-yl}methyl)benzonitrile,XJNKUWDMCBZMTG-OAHLLOKOSA-N,Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2C#N)n(C)c1=O,0.0,0.00554445106536
3370,#3720,S,n-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)-4-acetyl-piperazine,ZUWBXGHMVKDMQO-DEOSSOPVSA-N,CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,0.0,0.00552722765133
1920,#2084,S,9-butyl-8-(2*5-dimethoxy-benzyl)-9h-purin-6-ylamine,PPFZLLAIQRZNJE-UHFFFAOYSA-N,CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21,0.0,0.00552701251581
5667,#6197,S,5-(para-nitrophenyl phosphonate)-pentanoic acid,XVVZSEXTAACTPS-UHFFFAOYSA-N,O=C(O)CCCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,0.0,0.00552545348182
5221,#5741,S,4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridine,BILJSHVAAVZERY-UHFFFAOYSA-N,Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1,0.0,0.00551197584718
946,#1012,S,carvedilol,OGHNVEJMJSYVRP-UHFFFAOYSA-N,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.0,0.0055063618347
2326,#2538,S,(1-tert-butyl-5-hydroxy-1h-pyrazol-4-yl)-(6-methanesulfonyl-4'-methoxy-2-methyl-biphenyl-3-yl)-methanone,GXVKJVRSQXCDKX-UHFFFAOYSA-N,COc1ccc(-c2c(S(C)(O)O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1,0.0,0.00549340480939
1080,#1156,S,sulfadoxine,PJSFRIWCGOHTNF-UHFFFAOYSA-N,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.0,0.00548843620345
5891,#6425,S,3-bromo-5-phenyl-n-(pyrimidin-5-ylmethyl)pyrazolo[1*5-a]pyridin-7-amine,IBUPHWYGVDAASU-UHFFFAOYSA-N,Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12,0.0,0.00548586575314
5892,#6426,S,3-bromo-6-phenyl-n-(pyrimidin-5-ylmethyl)imidazo[1*2-a]pyridin-8-amine,LZLKFNBMXXLTLX-UHFFFAOYSA-N,Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12,0.0,0.00548586575314
934,#999,S,proflavine,WDVSHHCDHLJJJR-UHFFFAOYSA-N,Nc1ccc2cc3ccc(N)cc3nc2c1,0.0,0.00547053804621
4411,#4905,S,6-ethyl-5-[9-(3-methoxypropyl)-9h-carbazol-2-yl]pyrimidine-2*4-diamine,MLSVRCGEBXIIQO-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1,0.0,0.00546643743291
4828,#5328,S,4-[3-(2-chloro-4*5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid,NWQGDIBCFLDHDO-UHFFFAOYSA-N,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(=O)O)cc1OC(F)(F)F,0.0,0.00546133331954
4102,#4551,S,opc-28326,BESKMDLUOAVUJF-UHFFFAOYSA-N,CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C,0.0,0.00545038096607
4517,#5013,S,6-[(z)-amino(imino)methyl]-n-[3-(cyclopentyloxy)phenyl]-2-naphthamide,FWTQOPWAMQXIMI-UHFFFAOYSA-N,N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1,0.0,0.00544782262295
114,#126,S,reboxetine,CBQGYUDMJHNJBX-RTBURBONSA-N,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,0.0,0.00544466637075
697,#750,S,ritodrine,IOVGROKTTNBUGK-SJCJKPOMSA-N,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,0.0,0.00543975457549
624,#676,S,tripelennamine,UFLGIAIHIAPJJC-UHFFFAOYSA-N,CN(C)CCN(Cc1ccccc1)c1ccccn1,0.0,0.0054176831618
5894,#6428,S,3-cyclopropyl-5-phenyl-n-(pyridin-3-ylmethyl)pyrazolo[1*5-a]pyrimidin-7-amine,CCDIUVLNHCGSMH-UHFFFAOYSA-N,c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1,0.0,0.00540143065155
2830,#3115,S,1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole,OYZKFVIVPRQRQQ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1,0.0,0.00539926113561
3135,#3444,S,morpholine-4-carboxylic acid (1-(3-benzenesulfonyl-1-phenethylallylcarbamoyl)-3-methylbutyl)-amide,YUMYYTORLYHUFW-AOYPEHQESA-N,CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1,0.0,0.00539624830708
5449,#5974,S,4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1h-pyrazol-3-yl}-1h-benzimidazol-6-yl)methyl]morpholin-4-ium,LOLPPWBBNUVNQZ-UHFFFAOYSA-N,O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,0.0,0.00538816209882
3300,#3642,S,4-{2-[(3-nitrobenzoyl)amino]phenoxy}phthalic acid,NAQUAVBNIYTIIS-UHFFFAOYSA-N,O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1,0.0,0.00538670551032
1990,#2157,S,2-{4-[(2s)-2-[({[(1s)-1-carboxy-2-phenylethyl]amino}carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid,BKONADSQADEJJP-NHCUHLMSSA-N,CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N[C@H](Cc1ccccc1)C(=O)O,0.0,0.00538668036461
2816,#3098,S,sparfosic acid,ZZKNRXZVGOYGJT-VKHMYHEASA-N,O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O,0.0,0.00538194831461
4787,#5287,S,5*7-dihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one,KZNIFHPLKGYRTM-UHFFFAOYSA-N,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0,0.00536774192005
1332,#1429,S,genistein,TZBJGXHYKVUXJN-UHFFFAOYSA-N,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,0.0,0.00536774192005
5890,#6424,S,3-bromo-5-phenyl-n-(pyridin-3-ylmethyl)pyrazolo[1*5-a]pyrimidin-7-amine,SMIZFGZXFDGISG-UHFFFAOYSA-N,Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,0.0,0.00536334933713
716,#770,S,bumetanide,MAEIEVLCKWDQJH-UHFFFAOYSA-N,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0.0,0.00535177532583
5330,#5854,S,n-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide,MPTWCWHNLVMCRW-UHFFFAOYSA-N,Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1,0.0,0.00533904321492
4645,#5143,S,2-(4-hydroxy-5-phenyl-1h-pyrazol-3-yl)-1h-benzoimidazole-5-carboxamidine,CKSIVONWCYACAP-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1,0.0,0.00533462595195
5223,#5743,S,2-{[(6-oxo-1*6-dihydropyridin-3-yl)methyl]amino}-n-[4-propyl-3-(trifluoromethyl)phenyl]benzamide,SHSORWZDEKFFLP-UHFFFAOYSA-N,CCCc1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F,0.0,0.00532680889592
4306,#4799,S,n-allyl-5-amidinoaminooxy-propyloxy-3-chloro-n-cyclopentylbenzamide,XWIUMAPBZWNFNV-UHFFFAOYSA-N,C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1)C1CCCC1,0.0,0.00531697459519
5245,#5765,S,[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2*5-dien-1-yl]acetonitrile,AWMNWCNUTIFHRJ-UHFFFAOYSA-N,N#CCC1C=CC(=Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)C=C1,0.0,0.00530677335337
817,#878,S,hydrochlorothiazide,JZUFKLXOESDKRF-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0.0,0.00530387926847
5360,#5884,S,2-({[3*5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid,VTGXLCZUWFYELR-UHFFFAOYSA-N,O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1,0.0,0.00529731716961
5363,#5887,S,2-({[2*3*5*6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopenta-1*3-diene-1-carboxylic acid,ULMUPVXFUDHRGH-UHFFFAOYSA-N,O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1,0.0,0.00529356999323
1700,#1834,S,cp-526423,MWWXABBBAPKJDX-UHFFFAOYSA-N,O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.00529350712895
3789,#4191,S,4-{4-[3-(2*4-dichloro-benzoyl)-ureido]-2*3-dimethyl-phenoxy}-butyric acid,FCEMCUPAYRPTLS-UHFFFAOYSA-N,Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)ccc(OCCCC(=O)O)c1C,0.0,0.00529179023579
2343,#2559,S,cis-[4*5-bis-(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4*5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone,PVRYEWOXWGDQHA-FQLXRVMXSA-N,CCOc1cc(OC)ccc1C1=N[C@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,0.0,0.00527689931914
4909,#5414,S,3-({4-[(1e)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2*3-bis(trifluoromethyl)phenyl}sulfanyl)aniline,KLSZVPNVFKKIRD-UHFFFAOYSA-N,Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1,0.0,0.00527479453012
4904,#5408,S,4-phosphonooxy-phenyl-methyl-[4-phosphonooxy]benzen,LGSCVLKUKMBYNC-UHFFFAOYSA-N,O=P(O)(O)Oc1ccc(Cc2ccc(OP(=O)(O)O)cc2)cc1,0.0,0.00524443062022
3484,#3849,S,(10r)-10-formyl-5*8*10-trideazafolic acid,DAOQLLQRJAXMGY-PBHICJAKSA-N,Nc1nc(O)c2cc(C[C@@H](C(=O)O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,0.0,0.00521617289633
4669,#5168,S,n-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-d-tryptophan,SFVPXERGVLDWIS-OAQYLSRUSA-N,CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1,0.0,0.00521571002901
335,#358,S,tenoxicam,LZNWYQJJBLGYLT-UHFFFAOYSA-N,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0.0,0.00520353484899
3963,#4381,S,posizolid,HBUJYEUPIIJJOS-PBHICJAKSA-N,O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1,0.0,0.00519347842783
6181,#6739,S,regorafenib,FNHKPVJBJVTLMP-UHFFFAOYSA-N,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,0.0,0.0051794918254
3886,#4296,S,pyrimidine-4*6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide),PYFRREJCFXFNRR-UHFFFAOYSA-N,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,0.0,0.00517943501472
4328,#4821,S,1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-naphthalen-1-ylurea,HJWMLCDGRWWLAQ-UHFFFAOYSA-N,CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1,0.0,0.00517297489569
2996,#3299,S,(6*7-difluoro-quinazolin-4-yl)-(1-methyl-2*2-diphenyl-ethyl)-amine,WVGZKPGUHOZIJQ-HNNXBMFYSA-N,C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1,0.0,0.00517233926803
2632,#2890,S,3-(5-amino-7-hydroxy-[1*2*3]triazolo[4*5-d]pyrimidin-2-yl)-n-[2-(2-(hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide,IXDQOBDHBWEZOH-UHFFFAOYSA-N,Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2n1,0.0,0.00516891060397
3574,#3953,S,3-amino-n-{4-[2-(2*6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl}-benzamide,APJAEXGNDLFGPD-AWCRTANDSA-N,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1ccc(N)cc1,0.0,0.00515976268798
3569,#3948,S,4-amino-n-{4-[2-(2*6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl}-benzamide,WQUBEIMCFHCJCO-AWCRTANDSA-N,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1cccc(N)c1,0.0,0.00515976268798
3787,#4189,S,7-{2*6-dichloro-4-[3-(2-chloro-benzoyl)-ureido]-phenoxy}-heptanoic acid,XQTOWNDCHQJXOQ-UHFFFAOYSA-N,O=C(O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl,0.0,0.00515792472288
4586,#5083,S,2*3-diphenyl-n-(2-piperazin-1-ylethyl)furo[2*3-b]pyridin-4-amine,QUIQCYFSBGOBKE-UHFFFAOYSA-N,c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1,0.0,0.00515143992379
2134,#2319,S,n-(2*3*4*5*6-pentaflouro-benzyl)-4-sulfamoyl-benzamide,LRKSHOLYETXPGY-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,0.0,0.00515060406178
3821,#4227,S,1-{(2s*5s)-4-fluoro-5-[(trityloxy)methyl]tetrahydrofuran-2-yl}pyrimidine-2*4(1h*3h)-dione,GJNIPWYJQUGERM-BFLUCZKCSA-N,O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,0.0,0.0051477951929
4761,#5261,S,6-chloro-n-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1*2-benzisoxazole-7-carboxamide,FEGRQUWSKADGSP-UHFFFAOYSA-N,O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12,0.0,0.00514344545081
5547,#6073,S,3*7-bis(dimethylamino)phenothiazin-5-ium,SVWZRGULYRDGJX-UHFFFAOYSA-N,CN(C)c1ccc2c(c1)[SH]=c1cc(N(C)C)ccc1=N2,0.0,0.00513881631196
5596,#6123,S,hydroxy(oxo)(3-{[(2z)-4-[3-(1h-1*2*4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5h)-ylidene]amino}phenyl)ammonium,PLQVWKCQWFFUFJ-UHFFFAOYSA-N,O=[N+]([O-])c1cccc(/N=C2\N=CCC(c3cccc(Cn4cncn4)c3)=N2)c1,0.0,0.00513544585556
4738,#5238,S,n~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2*3-diamine,PGAWZMRRCVSRIM-UHFFFAOYSA-N,COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1,0.0,0.00513345608488
5233,#5753,S,geranylgeranyl diphosphate,OINNEUNVOZHBOX-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O,0.0,0.00513300998136
3613,#3998,S,3-(4-phenylamino-phenylamino)-2-(1h-tetrazol-5-yl)-acrylonitrile,FLPLCJJGNZGOAW-UHFFFAOYSA-N,N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1,0.0,0.00512932240963
3616,#4002,S,naphthyridine inhibitor,YRBHUKMLAGQYHS-UHFFFAOYSA-N,Cc1cccc(C2=C(c3ccc4ncccc4n3)CNN2)n1,0.0,0.00512729119509
4059,#4490,S,pa824,ZLHZLMOSPGACSZ-NSHDSACASA-N,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,0.0,0.00511504430324
5167,#5685,S,s-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,KJMFOTCDISOHDX-INIZCTEOSA-N,C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0,0.00510938139632
547,#592,S,tamsulosin,DRHKJLXJIQTDTD-OAHLLOKOSA-N,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,0.0,0.00510832481086
1580,#1703,S,n-(4-methoxybenzyl)-n'-(5-nitro-1*3-thiazol-2-yl)urea,YAEMHJKFIIIULI-UHFFFAOYSA-N,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0.0,0.0051046255976
1744,#1883,S,(2e)-n-allyl-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1h-indazol-6-yl]oxy}-n-methyl-2-buten-1-amine,YDWPQZUWZDRRSE-UHFFFAOYSA-N,C=CCN(C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C,0.0,0.00508568901569
3224,#3549,S,5-[1-(3*4-dimethoxy-benzoyl)-1*2*3*4-tetrahydro-quinolin-6-yl]-6-methyl-3*6-dihydro-[1*3*4]thiadiazin-2-one,IZLRMTJLQCLMKF-CYBMUJFWSA-N,COc1ccc(C(=O)N2CCCc3cc(C4=NNC(=O)S[C@@H]4C)ccc32)cc1OC,0.0,0.00508109759539
5114,#5629,S,phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide,QNZDHHNWUXIYOH-FQEVSTJZSA-N,N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1,0.0,0.00507387565449
5116,#5631,S,3-ethyl-2-(4-hydroxyphenyl)-2h-indazol-5-ol,XBMVVMYGKMGLJX-UHFFFAOYSA-N,CCc1c2cc(O)ccc2nn1-c1ccc(O)cc1,0.0,0.00507268682122
5303,#5827,S,4-(benzhydryloxy)-1-[3-(1h-tetraazol-5-yl)propyl]piperidine,TZQGXAHOROZEKN-UHFFFAOYSA-N,c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1,0.0,0.00506727257743
3025,#3330,S,4-carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naphthalene-2-carbonyl]-amino}-butyric acid,OWWCIKSGGKYNHT-ZDUSSCGKSA-N,NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1,0.0,0.00505198910832
4412,#4906,S,1*1'-hexane-1*6-diylbis(1h-imidazole),CHRPUSCNMSNSKL-UHFFFAOYSA-N,c1cn(CCCCCCn2ccnc2)cn1,0.0,0.00503094308078
1076,#1152,S,bevantolol,HXLAFSUPPDYFEO-UHFFFAOYSA-N,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,0.0,0.005029077176
5526,#6052,S,7-(2*5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6*5-d]pyrimidin-2-amine,QFWNOFXQNCLFBC-UHFFFAOYSA-N,Nc1ncc2cc(-c3ccccc3)c(N3CC=CC3)nc2n1,0.0,0.00502696633339
1361,#1460,S,ru84687,SAFPHFWYRLLBFO-IZLXSDGUSA-N,CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.00500671286136
1919,#2083,S,ly374571,SZHRIPFGZWWRKW-SECBINFHSA-N,Nc1nc(O)c(N)c(NC(=O)Nc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)n1,0.0,0.00500416243449
5811,#6344,S,n-1h-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine,HNHRWNUXTCATSG-UHFFFAOYSA-N,Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1,0.0,0.00500064482912
4222,#4691,S,nilvadipine,FAIIFDPAEUKBEP-UHFFFAOYSA-N,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.0,0.00499968416989
3299,#3640,S,2-[4-(hydroxy-methoxy-methyl)-benzyl]-7-(4-hydroxymethyl-benzyl)-1*1-dioxo-3*6-bis-phenoxymethyl-1lambda6-[1*2*7]thiadiazepane-4*5-diol,XLJNZONSWKENRP-DEVDXAACSA-N,CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1,0.0,0.0049912603572
5520,#6046,S,5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)pyrazolo[1*5-a]pyrimidine-3-carbonitrile,FOESVLPZMGVWBM-JOCQHMNTSA-N,CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12,0.0,0.00498288217932
4636,#5134,S,5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile,GGEKOZPXKBYLNK-UHFFFAOYSA-N,N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,0.0,0.00497948098928
3728,#4126,S,trioxsalen,FMHHVULEAZTJMA-UHFFFAOYSA-N,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0.0,0.00497585115954
4520,#5017,S,n-(2*2*2-trifluoroethyl)-n-{4-[2*2*2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide,SGIWFELWJPNFDH-UHFFFAOYSA-N,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0.0,0.00496607506648
2221,#2420,S,5-formyl-6-hydrofolic acid,CJLRPFSRJZBYFE-CHWSQXEVSA-N,Nc1nc(=O)c2c([nH]1)N=C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2C=O,0.0,0.00496345805004
4406,#4899,S,5-(5-chloro-2*4-dihydroxyphenyl)-n-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide,APGOABVITLQCKW-UHFFFAOYSA-N,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,0.0,0.0049427296035
2284,#2490,S,5-hydroxymethylene-6-hydrofolic acid,IIEPLRAFVCMHQF-CHWSQXEVSA-N,Nc1nc(=O)c2c([nH]1)N=C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2CO,0.0,0.00492920912802
6290,#6853,S,efinaconazole,NFEZZTICAUWDHU-RDTXWAMCSA-N,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,0.0,0.00492756487802
307,#329,S,trimethoprim,IEDVJHCEMCRBQM-UHFFFAOYSA-N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.0,0.00490562664345
4648,#5146,S,3-bromo-5-phenyl-n-(pyridin-4-ylmethyl)pyrazolo[1*5-a]pyrimidin-7-amine,JECHSYMSTXETFI-UHFFFAOYSA-N,Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12,0.0,0.00488308584318
4192,#4655,S,pazopanib,CUIHSIWYWATEQL-UHFFFAOYSA-N,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,0.0,0.00488259224221
5727,#6258,S,2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1*5-a][1*3*5]triazine-8-carbonitrile,BIFHJPUTQBOBGJ-UHFFFAOYSA-N,CCN1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1,0.0,0.00487133627757
914,#978,S,capecitabine,GAGWJHPBXLXJQN-UORFTKCHSA-N,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,0.0,0.00486045423895
1787,#1936,S,4-[(4-imidazo[1*2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide,NKORVPQBJCGYEC-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,0.0,0.00482838600874
534,#579,S,phentolamine,MRBDMNSDAVCSSF-UHFFFAOYSA-N,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0.0,0.00482230400667
1047,#1119,S,bepridil,UIEATEWHFDRYRU-UHFFFAOYSA-N,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0.0,0.00481461687014
1750,#1890,S,atrazine glutathione conjugate,WDLCRTLULMGVMR-WDEREUQCSA-N,CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1,0.0,0.00480492087081
1147,#1236,S,aminophenazone,RMMXTBMQSGEXHJ-UHFFFAOYSA-N,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0.0,0.00480395415798
3409,#3764,S,[2*4*6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalanine]]-piperazine-n'-beta-alanine,WATXEHGLYJKXOF-MUUNZHRXSA-N,CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1,0.0,0.0047968197614
5658,#6187,S,(2r)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1*5-a][1*3*5]triazin-2-yl]amino}butan-1-ol,SQUNOCMDMIQIQK-OAHLLOKOSA-N,CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1,0.0,0.00478941574693
4691,#5190,S,n'-(5-chloro-1*3-benzodioxol-4-yl)-n-(3-morpholin-4-ylphenyl)pyrimidine-2*4-diamine,PNEWIQAEGKQNCE-UHFFFAOYSA-N,Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2,0.0,0.00478525366634
6035,#6583,S,1-tert-butyl-3-(3-methylbenzyl)-1h-pyrazolo[3*4-d]pyrimidin-4-amine,FYCOTGCSHZKHPR-UHFFFAOYSA-N,Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,0.0,0.00478102033958
776,#830,S,fexofenadine,RWTNPBWLLIMQHL-UHFFFAOYSA-N,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.0,0.00477271014825
2076,#2253,S,(10s)-10-formyl-5*8*10-trideazafolic acid,DAOQLLQRJAXMGY-RHSMWYFYSA-N,Nc1nc2ccc(C[C@@H](C(=O)O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,0.0,0.0047715161927
5014,#5525,S,s-{3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl}-l-cysteine,NLVZTRZPMRTVRC-INIZCTEOSA-N,N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O,0.0,0.00476893363521
6174,#6729,S,aminopterin,TVZGACDUOSZQKY-LBPRGKRZSA-N,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,0.0,0.00476893363521
3790,#4192,S,5-{3-[3-(2*4-dichloro-benzoyl)-ureido]-2-methyl-phenoxy}-pentanoic acid,NJJIFGCFUDDBSP-UHFFFAOYSA-N,Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(=O)O,0.0,0.00476540206
831,#893,S,balsalazide,IPOKCKJONYRRHP-UHFFFAOYSA-N,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,0.0,0.00476467376575
4593,#5090,S,6-methyl-5-[3-methyl-3-(3*4*5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2*4-diamine,FJNFXXGWYVMQNA-UHFFFAOYSA-N,COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC,0.0,0.00476178713143
1716,#1851,S,[3*5-dibromo-4-(4-hydroxy-3-phenethylcarbamoyl-phenoxy)-phenyl]-acetic acid,KIRQJXNQGZAKGR-HSZRJFAPSA-N,Oc1ccc(Oc2c(Br)cc(CC(O)O)cc2Br)cc1[C@@H](O)NCCc1ccccc1,0.0,0.00475792912766
5327,#5851,S,3-{3-bromo-4-[(2*4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2h)-yl}-n*4-dimethylbenzamide,KCAJXIDMCNPGHZ-UHFFFAOYSA-N,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,0.0,0.00475754961371
4280,#4771,S,2-((9h-purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3h)-one,UMMYTDJYDSTEMB-UHFFFAOYSA-N,COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O,0.0,0.0047537535429
3641,#4032,S,afimoxifene,TXUZVZSFRXZGTL-UHFFFAOYSA-N,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.0,0.00475330231711
171,#185,S,raltitrexed,IVTVGDXNLFLDRM-HNNXBMFYSA-N,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,0.0,0.00475306296721
6410,#7007,S,cilnidipine,KJEBULYHNRNJTE-UHFFFAOYSA-N,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,0.00475194677711
4485,#4980,S,7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2*3-d]pyrimidine-6-carboxamide,CKLCIJCZOIDJQU-UHFFFAOYSA-N,CC(C)(C)c1nc(N2CCN(c3ncccn3)CC2)c2cc(C(N)=O)c(N)nc2n1,0.0,0.00474089803174
6168,#6719,S,rilpivirine,YIBOMRUWOWDFLG-UHFFFAOYSA-N,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,0.0,0.00473375804722
4651,#5149,S,(5-{3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazol-6-yl}-2h-1*2*3-triazol-4-yl)methanol,FNWHPLLNMLOZTL-UHFFFAOYSA-N,OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1,0.0,0.00472509209067
5357,#5881,S,1-(3-methylphenyl)-1h-benzimidazol-5-amine,VFSVFGIODYZMOF-UHFFFAOYSA-N,Cc1cccc(-n2cnc3cc(N)ccc32)c1,0.0,0.0047175809741
6296,#6860,S,ibrutinib,XYFPWWZEPKGCCK-GOSISDBHSA-N,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.0,0.00471355067566
3093,#3400,S,(3-{3-[[2-chloro-3-(trifluoromethyl)benzyl](2*2-diphenylethyl)amino]propoxy}phenyl)acetic acid,AVXMWVZLCQSTKR-GDLZYMKVSA-N,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C[C@H](c2ccccc2)C2CCCCC2)c1,0.0,0.00471010478213
348,#371,S,celecoxib,RZEKVGVHFLEQIL-UHFFFAOYSA-N,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.0,0.00470418017358
3462,#3825,S,n-alpha-(2-naphthylsulfonyl)-n-(3-amidino-l-phenylalaninyl)-d-pipecolinic acid,GNANSBQAIRJZPA-DHIUTWEWSA-N,N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1,0.0,0.00470038875937
713,#767,S,risedronate,IIDJRNMFWXDHID-UHFFFAOYSA-N,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,0.0,0.00469698105007
2389,#2609,S,piretanide,UJEWTUDSLQGTOA-UHFFFAOYSA-N,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0.0,0.0046821734868
5178,#5697,S,1-((1r)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1h-indol-1-yl}propyl)-1h-imidazole-4-carboxamide,GUYYFMCFEPDDFL-OAQYLSRUSA-N,NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,0.0,0.00465439632535
5702,#6232,S,4-hydroxybenzaldehyde o-(cyclohexylcarbonyl)oxime,YWZBYSBZDQWXGQ-UHFFFAOYSA-N,O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1,0.0,0.0046518612653
1631,#1760,S,1-(2-fluorobenzyl)-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine,JHSHXKJSPVHPCJ-UHFFFAOYSA-N,CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21,0.0,0.00464518694207
5417,#5942,S,1-tert-butyl-3-(2*5-dimethylbenzyl)-1h-pyrazolo[3*4-d]pyrimidin-4-amine,QUPXEJURIFFVSX-UHFFFAOYSA-N,Cc1ccc(C)c(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,0.0,0.00464318366721
4956,#5463,S,n-{(1s*2r)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide,FQYBTYFKOHPWQT-VGSWGCGISA-N,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,0.0,0.00464229565114
5492,#6018,S,4-[(6-phenyl[1*2*4]triazolo[4*3-b]pyridazin-3-yl)methyl]phenol,ZGJYGQLGSXWEMY-UHFFFAOYSA-N,Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1,0.0,0.00463903136551
5997,#6541,S,2-(4-(2-((3-(5-(pyridin-2-ylthio)thiazol-2-yl)ureido)methyl)-1h-imidazol-4-yl)phenoxy)acetic acid,SSXCWVOQWRUMGN-UHFFFAOYSA-N,O=C(O)COc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1,0.0,0.00463229836896
4512,#5007,S,(2s)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid,BDLLIPYDNFENMY-ZDUSSCGKSA-N,CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O,0.0,0.00462900847197
550,#595,S,ibandronate,MPBVHIBUJCELCL-UHFFFAOYSA-N,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.00461413618177
155,#168,S,amsacrine,XCPGHVQEEXUHNC-UHFFFAOYSA-N,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,0.0,0.00460909726098
5405,#5930,S,n-cyclohexyl-4-imidazo[1*2-a]pyridin-3-yl-n-methylpyrimidin-2-amine,HYNNWLVWJXWXFO-UHFFFAOYSA-N,CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1,0.0,0.004608778283
42,#51,S,folic acid,OVBPIULPVIDEAO-LBPRGKRZSA-N,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.0,0.00459964107722
1438,#1545,S,4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid,JSBQUMXQEBZYPW-OAQYLSRUSA-N,CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1,0.0,0.0045950957574
2504,#2741,S,2-{3-[4-(4-fluorophenyl)-3*6-dihydro-1(2h)-pyridinyl]propyl}-8-methyl-4(3h)-quinazolinone,LOFDUAJQRUYHBR-UHFFFAOYSA-N,Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12,0.0,0.00458853971213
1142,#1231,S,antrafenine,NWGGKKGAFZIVBJ-UHFFFAOYSA-N,O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,0.0,0.00458457972854
5860,#6394,S,6-(4-{(1s*2s)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3s)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1h-[1*2*4]triazolo[1*5-a]pyridin-4-ium,ZNHVIJAGMFQGMS-IHPCNDPISA-N,CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1,0.0,0.00458035385236
4965,#5473,S,[1-(6-{6-[(1-methylethyl)amino]-1h-indazol-1-yl}pyrazin-2-yl)-1h-pyrrol-3-yl]acetic acid,BBYRUZKRFAIQSR-UHFFFAOYSA-N,CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1,0.0,0.00457737175748
4618,#5115,S,3-((3-bromo-5-o-tolylpyrazolo[1*5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide,DXUJQXZHHGJMFM-UHFFFAOYSA-N,Cc1ccccc1-c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1,0.0,0.00457666348666
4760,#5260,S,n-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(e)-(2-oxodihydrofuran-3(2h)-ylidene)methyl]amino}benzenesulfonamide,VCOKUBHAJVTVNG-UHFFFAOYSA-N,Cc1cc(CNS(=O)(=O)c2cccc(N/C=C3\CCOC3=O)c2)nc(N)n1,0.0,0.00456966506317
2746,#3015,S,4-[3-hydroxyanilino]-6*7-dimethoxyquinazoline,BNDYIYYKEIXHNK-UHFFFAOYSA-N,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.0,0.00455491337925
4712,#5211,S,5-cyano-n-(2*5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide,VEGKZYFYGCWXMN-UHFFFAOYSA-N,CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N,0.0,0.00455305026844
1614,#1740,S,6((s)-3-benzylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine,WFSFNKVFXLIZIY-MHZLTWQESA-N,c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CCN2)cc1,0.0,0.0045492569916
2572,#2820,S,n*o-didansyl-l-tyrosine,LUBOPDUYHWABFG-MUUNZHRXSA-N,CN(C)c1cccc2c(S(=O)(=O)N[C@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12,0.0,0.00454864325002
4282,#4773,S,1-cyclohexyl-n-{[1-(4-methylphenyl)-1h-indol-3-yl]methyl}methanamine,MMIJMYOYKAKQPN-UHFFFAOYSA-N,Cc1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1,0.0,0.00454318430275
1074,#1149,S,glisoxepide,ZKUDBRCEOBOWLF-UHFFFAOYSA-N,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0.0,0.00453865807503
4376,#4869,S,(1-hydroxynonane-1*1-diyl)bis(phosphonic acid),COHUUYPEYRMWTH-UHFFFAOYSA-N,CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.00453298911452
3899,#4311,S,(2r)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9h-purin-2-yl}amino)butan-1-ol,YPYWONAECUVKHY-MRXNPFEDSA-N,CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1,0.0,0.00453087873757
728,#782,S,bitolterol,FZGVEKPRDOIXJY-UHFFFAOYSA-N,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,0.0,0.0045213913545
4378,#4871,S,n-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide,GJTCKUKIFXWJKG-UHFFFAOYSA-N,CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1,0.0,0.00449424330145
4361,#4854,S,n-[2-(1*3-benzodioxol-5-yl)ethyl]-1-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]-d-prolinamide,LBCGUKCXRVUULK-QGZVFWFLSA-N,Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1,0.0,0.00448952708393
2713,#2977,S,tyrosyladenylate,MJZAZMKENKZBAJ-NEYKFGMSSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H](O)[C@H]1O,0.0,0.00448823999614
4104,#4553,S,mln-518,UXXQOJXBIDBUAC-UHFFFAOYSA-N,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,0.0,0.00448402762413
4858,#5359,S,4-[(5-methoxy-2-methylphenoxy)methyl]pyridine,MBHBRRBLXCXQKV-UHFFFAOYSA-N,COc1ccc(C)c(OCc2ccncc2)c1,0.0,0.00448105484247
2005,#2175,S,glutathione s-(2*4 dinitrobenzene),FXEUKVKGTKDDIQ-VHSXEESVSA-N,N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O,0.0,0.00445720925927
2886,#3178,S,10-cf3c(oh)2-ddacthf,KOLDLUFBEMUZIM-WUAYEBGVSA-N,N[C@H]1N[C@@H](N)NC(=O)[C@@H]1CCC[C@@H](c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C(O)(O)C(F)(F)F,0.0,0.00443969015032
4850,#5351,S,(1r)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid,RCGCZPXSRLLKCK-MRXNPFEDSA-N,O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O,0.0,0.00443410407752
1436,#1543,S,cra_10991,QXAURVOBXQBPAP-UHFFFAOYSA-N,N=C(N)c1cc2cc(-c3cccc(OC4CCCC4)c3O)[nH]c2cc1Cl,0.0,0.00440960470587
2640,#2898,S,3'*5'-dinitro-n-acetyl-l-thyronine,VZSQTOXQXPKQJX-ZDUSSCGKSA-N,CC(=O)N[C@@H](Cc1ccc(Oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc1)C(=O)O,0.0,0.00440273527056
4778,#5278,S,4-[4-amino-6-(2*6-dichloro-phenoxy)-[1*3*5]triazin-2-ylamino]-benzonitrile,NFNNMVVXXITVGD-UHFFFAOYSA-N,N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1,0.0,0.00439435336739
5787,#6320,S,thieno[3*2-b]pyridine-2-sulfonic acid [2-oxo-1-(1h-pyrrolo[2*3-c]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide,PLXOQMHGHDZMSX-AWEZNQCLSA-N,O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1,0.0,0.00437710527331
5957,#6500,S,2*2*2-trifluoro-1-{5-[(3-phenyl-5*6-dihydroimidazo[1*2-a]pyrazin-7(8h)-yl)carbonyl]thiophen-2-yl}ethane-1*1-diol,OFBFUNBBOQCNFX-UHFFFAOYSA-N,O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1,0.0,0.00437120953575
6258,#6820,S,demexiptiline,SEDQWOMFMIJKCU-UHFFFAOYSA-N,CNCCON=c1c2ccccc2ccc2ccccc12,0.0,0.0043705496937
5676,#6206,S,3-{[(3-nitroaniline]sulfonyl}thiophene-2-carboxylic acid,CITCNTPVKZFUAJ-UHFFFAOYSA-N,O=C(O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,0.0,0.00436508376151
6364,#6960,S,trefentanil,RJSCINHYBGMIFT-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1,0.0,0.00436421530321
897,#961,S,emedastine,KBUZBQVCBVDWKX-UHFFFAOYSA-N,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,0.0,0.00433576107025
4795,#5295,S,1-{5-[2-(thieno[3*2-d]pyrimidin-4-ylamino)ethyl]-1*3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea,JJHXPDTVQKWKHA-UHFFFAOYSA-N,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,0.0,0.00433261645958
6228,#6790,S,fursultiamine,JTLXCMOFVBXEKD-UHFFFAOYSA-N,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,0.0,0.00432781409472
6205,#6765,S,sofosbuvir,TTZHDVOVKQGIBA-LVPOHEQUSA-N,CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,0.0,0.00431807339191
3752,#4152,S,4-[(3-bromo-4-o-sulfamoylbenzyl)(4-cyanophenyl)amino]-4h-[1*2*4]-triazole,GHDKYBCUDPSXGJ-UHFFFAOYSA-N,N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1,0.0,0.00431709131226
241,#260,S,cidofovir,VWFCHDSQECPREK-LURJTMIESA-N,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,0.0,0.00430861627683
3254,#3589,S,2*4-diamino-6-[n-(3'*5'-dimethoxybenzyl)-n-methylamino]pyrido[2*3-d]pyrimidine,XWCCXDBXMCTZPW-UHFFFAOYSA-N,COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1,0.0,0.00430791871622
2111,#2294,S,n6-(2*5-dimethoxy-benzyl)-n6-methyl-pyrido[2*3-d]pyrimidine-2*4*6-triamine,HZTFNSCZLJLPEO-UHFFFAOYSA-N,COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1,0.0,0.00430791871622
4711,#5210,S,3-(1*1-dioxido-4h-1*2*4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1h)-one,MQFPIRFODWNQIO-UHFFFAOYSA-N,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21,0.0,0.00430308235809
5847,#6381,S,4-[4-(4-chloro-phenoxy)-benzenesulfonylmethyl]-tetrahydro-pyran-4-carboxylic acid hydroxyamide,ROSNVSQTEGHUKU-UHFFFAOYSA-N,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,0.0,0.00428634742275
5438,#5963,S,n-(2*6-dimethylphenyl)-5-phenylimidazo[1*5-a]pyrazin-8-amine,KKYYLKPGILUPOA-UHFFFAOYSA-N,Cc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12,0.0,0.00427388213575
85,#96,S,dofetilide,IXTMWRCNAAVVAI-UHFFFAOYSA-N,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,0.0,0.00427112728357
2334,#2549,S,4-(aminosulfonyl)-n-[(3*4*5-trifluorophenyl)methyl]-benzamide,DEHMSTGBNAXEGX-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1,0.0,0.00424218317494
3709,#4106,S,4-(aminosulfonyl)-n-[(2*3*4-trifluorophenyl)methyl]-benzamide,AANTYZRUJFNZFI-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1,0.0,0.00424218317494
5614,#6141,S,2'-deoxy-n-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate),COMPKRGNHXOXMN-GVDBMIGSSA-N,O=c1[nH]c(NCc2cccc3ccccc23)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,0.0,0.00424120435491
3129,#3437,S,phosphorylated dihydropteroate,DNKVHXNVVYQUDC-UHFFFAOYSA-N,Nc1nc2ncc(CNc3ccc(C(=O)OP(=O)(O)O)cc3)nc2c(=O)[nH]1,0.0,0.00423792935908
4835,#5335,S,4-[(3-chloro-4-{[(2r)-3*3*3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-n*n-dimethylbenzamide,DTDZLJHKVNTQGZ-GOSISDBHSA-N,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,0.0,0.00421712361276
4606,#5103,S,5-cyano-furan-2-carboxylic acid [5-hydroxymethyl-2-(4-methyl-piperidin-1-yl)-phenyl]-amide,NNPCFFIJVKYGHR-UHFFFAOYSA-N,CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1,0.0,0.00421002693474
6209,#6770,S,isoxsuprine,BMUKKTUHUDJSNZ-UHFFFAOYSA-N,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0,0.00420354492962
5823,#6356,S,(2r)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9h-purin-2-yl}amino)butan-1-ol,HOCBJBNQIQQQGT-LJQANCHMSA-N,CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,0.0,0.0042024673894
4631,#5129,S,(2r*3r)-7-(methylsulfonyl)-3-(2*4*5-trifluorophenyl)-1*2*3*4-tetrahydropyrido[1*2-a]benzimidazol-2-amine,HJJAYSSCWGUPKO-ABAIWWIYSA-N,CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1,0.0,0.00419282214716
970,#1038,S,terazosin,VCKUSRYTPJJLNI-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0.0,0.00419061072171
2751,#3020,S,modified ribosylated glutamyl ester,RIKLYUCLKNWIRM-IZLJMQPBSA-N,N[C@@H](CC[C@@H](O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O,0.0,0.00418924028054
4697,#5196,S,thieno[3*2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide,NVKDOURNRJCKJE-INIZCTEOSA-N,Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12,0.0,0.00418264092878
1981,#2148,S,2*4-diamino-6-[n-(2'*5'-dimethoxybenzyl)-n-methylamino]quinazoline,YBJANOUTWRTBDK-UHFFFAOYSA-N,COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1,0.0,0.00417647883296
5888,#6422,S,3-methyl-n-(pyridin-4-ylmethyl)imidazo[1*2-a]pyrazin-8-amine,LXRVAGIYXNQOKP-UHFFFAOYSA-N,Cc1cnc2c(NCc3ccncc3)nccn12,0.0,0.0041692070663
5117,#5632,S,(1s)-1-{[(4'-methoxy-1*1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid,BZVYQWLRCHLAGK-KRWDZBQOSA-N,COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1,0.0,0.00416614534333
5931,#6472,S,6-{[6-(1-methyl-1h-pyrazol-4-yl)[1*2*4]triazolo[4*3-b]pyridazin-3-yl]sulfanyl}quinoline,BCZUAADEACICHN-UHFFFAOYSA-N,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,0.0,0.00414811260998
5506,#6032,S,3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2*3-dihydro-1h-indole,DMCRNUMVSATRTP-UHFFFAOYSA-N,N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1,0.0,0.0041456669569
6167,#6718,S,pitavastatin,VGYFMXBACGZSIL-RTBURBONSA-N,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0.0,0.00413577258587
6097,#6646,S,[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate,FSNDLCSOLUMYRH-OAHLLOKOSA-N,N=C(N)c1ccc([C@H](NC(=O)OCc2ccccc2)P(=O)(O)O)cc1,0.0,0.00412611151114
1721,#1857,S,zk-806450,DZLGSWPXZYDHBD-UHFFFAOYSA-N,CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1,0.0,0.004107974004
4838,#5338,S,(4r)-n-[4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1*3-thiazol-2-yl]-4-methyl-1-oxo-2*3*4*9-tetrahydro-1h-beta-carboline-6-carboxamide,QWFFPYQWUWLDBV-NSHDSACASA-N,C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21,0.0,0.00410584453493
4015,#4437,S,itopride,QQQIECGTIMUVDS-UHFFFAOYSA-N,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0.0,0.00410555582494
1403,#1507,S,(4r*5s*6s*7r)-1*3-dibenzyl-4*7-bis(phenoxymethyl)-5*6-dihydroxy-1*3 diazepan-2-one,SQBOSZXDOHQFAA-RACKDBBVSA-N,O=C1N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1,0.0,0.00409921864048
216,#233,S,terfenadine,GUGOEEXESWIERI-UHFFFAOYSA-N,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.0,0.00409837765619
5478,#6003,S,8-(2-chlorophenylamino)-2-(2*6-difluorophenylamino)-9-ethyl-9h-purine-1*7-diium,ZWKOUFZHPNIQSH-UHFFFAOYSA-N,CCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21,0.0,0.0040904819034
5889,#6423,S,5-(2-fluorophenyl)-n-(pyridin-4-ylmethyl)pyrazolo[1*5-a]pyrimidin-7-amine,ZAIYYXVHGBMLEC-UHFFFAOYSA-N,Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1,0.0,0.00408813171089
5887,#6421,S,6-(2-fluorophenyl)-n-(pyridin-3-ylmethyl)imidazo[1*2-a]pyrazin-8-amine,WCNPGRRMPFCHEO-UHFFFAOYSA-N,Fc1ccccc1-c1cn2ccnc2c(NCc2cccnc2)n1,0.0,0.00408813171089
5814,#6347,S,n-(5-methyl-1h-pyrazol-3-yl)-2-phenylquinazolin-4-amine,JYCUVOXSZBECAY-UHFFFAOYSA-N,Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1,0.0,0.00406787125394
2723,#2988,S,1-(2-amidinophenyl)-3-(phenoxyphenyl)urea,ZHCAYBOLUMAUQX-UHFFFAOYSA-N,N=C(N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1,0.0,0.00406550522894
149,#162,S,isradipine,HMJIYCCIJYRONP-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,0.0,0.00406493386254
6412,#7009,S,darodipine,QERUYFVNIOLCHV-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12,0.0,0.00406493386254
4196,#4659,S,apixaban,QNZCBYKSOIHPEH-UHFFFAOYSA-N,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,0.0,0.00406484492123
4474,#4969,S,2-(4-hydroxy-phenyl)benzofuran-5-ol,SNNNDCMXZYWCCI-UHFFFAOYSA-N,Oc1ccc(-c2cc3cc(O)ccc3o2)cc1,0.0,0.00406105536968
5953,#6496,S,(n-{4-[(ethylanilino)sulfonyl]-2-methylphenyl}-3*3*3-trifluoro-2-hydroxy-2-methylpropanamide,SHEIQJGQDUYUBE-GOSISDBHSA-N,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c1,0.0,0.00405970588326
2138,#2324,S,fr117016,CKJGKHXCUDWFDC-UHFFFAOYSA-N,N=C(N)Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1,0.0,0.00405233213678
3075,#3382,S,allyl-{4-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-but-2-enyl}-methyl-amine,KCNKJCHARANTIP-UHFFFAOYSA-N,C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1,0.0,0.00405198754743
5224,#5744,S,4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1*3-thiazole-2-carbaldehyde,VKQPTVJDZIILPG-UHFFFAOYSA-N,Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12,0.0,0.00404152926058
5848,#6382,S,n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide,ARIRIZBKMKMEBD-UHFFFAOYSA-N,O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO,0.0,0.00403476879001
576,#623,S,pentamidine,XDRYMKDFEDOLFX-UHFFFAOYSA-N,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,0.0,0.00403339322656
1765,#1907,S,propidium,ZDWVWKDAWBGPDN-UHFFFAOYSA-O,CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,0.0,0.00403221556917
3665,#4058,S,ru81843,GGPXNASQNUOIPB-IZLXSDGUSA-N,CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,0.0,0.00401291111484
5185,#5704,S,n-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide,LDXLQEXLXZCYSR-UHFFFAOYSA-N,COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,0.0,0.00400119600818
4133,#4589,S,tasquinimod,ONDYALNGTUAJDX-UHFFFAOYSA-N,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,0.0,0.00399606814608
5367,#5891,S,2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol,PVTKDXZNSUHUMO-UHFFFAOYSA-N,Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C,0.0,0.00399466045201
516,#560,S,aprepitant,ATALOFNDEOCMKK-OITMNORJSA-N,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.00399417849258
4638,#5136,S,(2s*4s*5r)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2*4-dicarboxylic acid,ZNCZVHCYBGHCHA-XPIZARPCSA-N,CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1,0.0,0.00398940313607
4769,#5269,S,n-[5-(ethylsulfonyl)-2-methoxyphenyl]-5-[3-(2-pyridinyl)phenyl]-1*3-oxazol-2-amine,HTIZPBXCJPQDEM-UHFFFAOYSA-N,CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1,0.0,0.00398778542876
3191,#3513,S,n-{3-[5-(6-amino-purin-9-yl)-3*4-dihydroxy-tetrahydro-furan-2-yl]-allyl}-2*3-dihydroxy-5-nitro-benzamide,UHHBFOLQOQSPLU-OPRWKUAOSA-N,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](/C=C/CNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)[C@H](O)[C@H]1O,0.0,0.00398190133274
4463,#4957,S,n-{3-[5-(1h-1*2*4-triazol-3-yl)-1h-indazol-3-yl]phenyl}furan-2-carboxamide,LMDMJDCLPIVGQD-UHFFFAOYSA-N,O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)c1ccco1,0.0,0.00397955672815
4853,#5354,S,(2s)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,YVXVTLGIDOACBJ-SFHVURJKSA-N,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,0.0,0.00397806009278
4967,#5475,S,2-(6-chloro-3-{[2*2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluoro-6-pyridinyl)methyl]acetamide,JXHWVKOKYDAROD-UHFFFAOYSA-N,Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F,0.0,0.00397633761168
3629,#4017,S,n*n'-bis(4-amino-2-methylquinolin-6-yl)urea,HOUSDILKOJMENG-UHFFFAOYSA-N,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,0.0,0.00395172508433
758,#812,S,tipranavir,SUJUHGSWHZTSEU-FYBSXPHGSA-N,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,0.0,0.00394983729348
4680,#5179,S,5-{4-[(3*5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2*4-diamine,SRRWXMSVQYQCRX-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,0.0,0.00393875828013
6059,#6607,S,5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole,UXIYKMARWUSIKU-HNNXBMFYSA-N,Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)CO3)cc2)on1,0.0,0.00393496034667
3109,#3416,S,4*4'[1*6-hexanediylbis(oxy)]bisbenzenecarboximidamide,OQLKNTOKMBVBKV-UHFFFAOYSA-N,N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1,0.0,0.00391702586785
3457,#3819,S,n-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-benzyloxycarbonyl-piperazine-2-carboxamide,DNGGPLKVDUPXFN-GOSISDBHSA-N,COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1,0.0,0.00391079811379
507,#549,S,trimethobenzamide,FEZBIKUBAYAZIU-UHFFFAOYSA-N,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0.0,0.00390840461478
1634,#1763,S,n-(phosphonoacetyl)-l-ornithine,FCIHAQFHXJOLIF-YFKPBYRVSA-N,N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O,0.0,0.00390489911661
6183,#6741,S,enzalutamide,WXCXUHSOUPDCQV-UHFFFAOYSA-N,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,0.0,0.00390209979378
4279,#4770,S,(1-hydroxyheptane-1*1-diyl)bis(phosphonic acid),IJEGNOYPWRBKAE-UHFFFAOYSA-N,CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.00390076753683
4303,#4796,S,6-fluoro-2-[2-hydroxy-3-(2-methyl-cyclohexyloxy)-phenyl]-1h-indole-5-carboxamidine,HUYQYLFFFNSAAX-BUXKBTBVSA-N,C[C@H]1CCCC[C@@H]1Oc1cccc(-c2cc3cc(C(=N)N)c(F)cc3[nH]2)c1O,0.0,0.00390013935976
4457,#4951,S,2-(1*3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1*3*4-oxadiazole,TUTZKAQTSPMEBI-UHFFFAOYSA-N,COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F,0.0,0.00389474490657
6148,#6699,S,azilsartan medoxomil,QJFSABGVXDWMIW-UHFFFAOYSA-N,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,0.0,0.00389415840618
4672,#5171,S,3-(6-hydroxy-naphthalen-2-yl)-benzo[d]isooxazol-6-ol,LCGSYJVWLGYWTD-UHFFFAOYSA-N,Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0,0.00387615524232
958,#1025,S,nefazodone,VRBKIVRKKCLPHA-UHFFFAOYSA-N,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,0.0,0.00387391471304
3507,#3873,S,2-[trans-(4-aminocyclohexyl)amino]-6-(benzyl-amino)-9-cyclopentylpurine,JTVILUUAQWQWBK-IYARVYRRSA-N,N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1,0.0,0.0038683838211
5869,#6403,S,[4-({5-(aminocarbonyl)-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid,PAIQRYUOBBCBSE-UHFFFAOYSA-N,Cc1cccc(Nc2nc(Nc3ccc(CC(=O)O)cc3)ncc2C(N)=O)c1,0.0,0.00385838118382
5820,#6353,S,3-{5-[(6-amino-1h-pyrazolo[3*4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile,KXDIHAQCVNNLIB-UHFFFAOYSA-N,N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1,0.0,0.00384501600638
4813,#5313,S,(2s)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropyl-9h-purin-2-yl}amino)-3-methylbutan-1-ol,RAMROQQYRRQPDL-OAHLLOKOSA-N,CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,0.0,0.00383634655736
6210,#6771,S,isoxicam,YYUAYBYLJSNDCX-UHFFFAOYSA-N,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0.0,0.00383305712603
5025,#5536,S,3-phenyl-5-(1h-pyrazol-3-yl)isoxazole,SRSSTOPJERVMRZ-UHFFFAOYSA-N,c1ccc(-c2cc(-c3cc[nH]n3)on2)cc1,0.0,0.00382320117205
5302,#5826,S,3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyri acid,QXMPYGCWDMKRMF-IRXDYDNUSA-N,O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c1cccs1,0.0,0.0038115400821
770,#824,S,demecarium,RWZVPVOZTJJMNU-UHFFFAOYSA-N,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1,0.0,0.00381117966026
2541,#2783,S,5-bromo-n-(2*3-dihydroxypropoxy)-3*4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide,XXSSGBYXSKOLAM-MRVPVSSYSA-N,O=C(NOC[C@H](O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,0.0,0.00380940595642
2419,#2646,S,ndelta-(n'-sulphodiaminophosphinyl)-l-ornithine,MDGVOXPIIICZEK-LQMFNZFOSA-N,N[C@@H](CCCN[P@](N)(=O)NS(=O)(=O)O)C(=O)O,0.0,0.00380618078634
6129,#6680,S,antazoline,REYFJDPCWQRWAA-UHFFFAOYSA-N,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.0,0.00379059324041
4696,#5195,S,n-benzyl-4-[(2r)-pyrrolidin-2-ylmethoxy]aniline,HITMFLNAOQIZSN-QGZVFWFLSA-N,c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1,0.0,0.00379022932611
5225,#5745,S,n-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1*3*4-oxadiazol-2-yl)-4-biphenylcarboxamide,PMMLSQFPBFKLHH-UHFFFAOYSA-N,Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1,0.0,0.00378608168103
1342,#1439,S,roflumilast,MNDBXUUTURYVHR-UHFFFAOYSA-N,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,0.0,0.00377595704049
4665,#5164,S,3-{5-[amino(iminio)methyl]-1h-indol-2-yl}-5-methoxy-1*1'-biphenyl-2-olate,MINVOLKUPZPDNX-UHFFFAOYSA-N,COc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1,0.0,0.00377201801166
636,#689,S,minaprine,LDMWSLGGVTVJPG-UHFFFAOYSA-N,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0.0,0.00376866548322
709,#763,S,chlorothiazide,JBMKAUGHUNFTOL-UHFFFAOYSA-N,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,0.0,0.00376716908067
2853,#3141,S,9-butyl-8-(2-chloro-3*4*5-trimethoxy-benzyl)-9h-purin-6-ylamine,IVPCTHKPOPQMSX-UHFFFAOYSA-N,CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,0.0,0.00376659608446
3437,#3796,S,dequadin,PCSWXVJAIHCTMO-UHFFFAOYSA-P,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0.0,0.00375996576622
6237,#6799,S,floctafenine,APQPGQGAWABJLN-GFCCVEGCSA-N,O=C(OC[C@H](O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,0.0,0.00375488563441
4688,#5187,S,3-({4-[(5-chloro-1*3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide,TZHCXOMEOHEZDX-UHFFFAOYSA-N,NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,0.0,0.00374169857241
5686,#6216,S,5-methyl-6-phenylquinazoline-2*4-diamine,HUCOXWPHDFINIW-UHFFFAOYSA-N,Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12,0.0,0.0037297247909
6341,#6920,S,isosulfan blue,YFKDCGWIINMRQY-UHFFFAOYSA-O,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1,0.0,0.00372244254686
4852,#5353,S,(2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide,MMNRWNREMUMYQG-INIZCTEOSA-N,C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0,0.0037176143378
5876,#6410,S,4-[5-(4-fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3h-imidazol-4-yl]-pyridine,CDMGBJANTYXAIV-HHHXNRCGSA-N,C[S@@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.0,0.00370625942014
2969,#3271,S,2-{n'-[2-(5-amino-1-phenylcarbamoyl-pentylcarbamoyl)-hexyl]-hydrazinomethyl}-hexanoic acid(5-amino-1-phenylcarbamoyl-pentyl)-amide,YFMXWONORHSZEM-JDYLGNGMSA-N,CCCC[C@@H](CNNC[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)Nc1ccccc1,0.0,0.00369686051272
4465,#4959,S,3-hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate,PXERBGNIBOFZOW-UHFFFAOYSA-N,N=C(N)c1ccc2cccc(NC(=O)c3cccc(S(=O)(=O)OCCCO)c3)c2c1,0.0,0.00368874124251
5481,#6006,S,6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1*2*3*4-tetrahydroquinolin-7-yl]pyrimidine-2*4-diamine,UOYVKYJWAXJTTE-NRFANRHFSA-N,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2,0.0,0.00368017796427
5609,#6136,S,{5-(5-amino-1h-pyrrolo[3*2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-biphenyl-3-yl]-acetic acid,BVBGZXXLVHYBKI-UHFFFAOYSA-N,Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1,0.0,0.00367921311408
5435,#5960,S,1-cyclobutyl-3-(3*4-dimethoxyphenyl)-1h-pyrazolo[3*4-d]pyrimidin-4-amine,ITOYZJGFTNTKKR-UHFFFAOYSA-N,COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC,0.0,0.00367859122343
948,#1014,S,sulfinpyrazone,MBGGBVCUIVRRBF-UHFFFAOYSA-N,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.0,0.00367841660045
5729,#6260,S,n-(3-(8-cyano-4-(phenylamino)pyrazolo[1*5-a][1*3*5]triazin-2-ylamino)phenyl)acetamide,QVKXQLGRDOMAGC-UHFFFAOYSA-N,CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1,0.0,0.00367820472457
2034,#2206,S,ghavamiol,YWOSRVQDYDWMAB-QKCLAQEOSA-N,OC[C@H](OS(O)(O)O)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.00367534020916
645,#698,S,meloxicam,ZRVUJXDFFKFLMG-UHFFFAOYSA-N,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0.0,0.00363760208711
4390,#4883,S,n-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2h-pyran-4-carboxamide,FOSWRYKPHVPIDJ-UHFFFAOYSA-N,O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1,0.0,0.00362710095942
5712,#6243,S,4-(2-(1h-imidazol-4-yl)ethylamino)-2-(phenylamino)pyrazolo[1*5-a][1*3*5]triazine-8-carbonitrile,IWUUKHQIKFHWIW-UHFFFAOYSA-N,N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12,0.0,0.00361934443936
2204,#2401,S,n-(m-trifluoromethylphenyl) phenoxazine-4*6-dicarboxylic acid,NQOOJFXBGLOGTC-UHFFFAOYSA-N,O=C(O)c1cccc2c1Oc1c(C(=O)O)cccc1N2c1cccc(C(F)(F)F)c1,0.0,0.00358839193359
4322,#4815,S,n-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1h-pyrrolo[2*3-b]pyridin-3-yl}nicotinamide,YJWJKKXGAPWLGT-UHFFFAOYSA-N,CN1CCN(c2ccc(-c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3)cc2)CC1,0.0,0.00357918348163
4292,#4784,S,4-[(7-oxo-7h-thiazolo[5*4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide,MBXKBJLIESPLIK-UHFFFAOYSA-N,O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.0,0.00357708870433
3175,#3494,S,allyl-{6-[3-(4-bromo-phenyl)-1-methyl-1h-indazol-6-yl]oxy}hexyl)-n-methylamine,FNZKIJOTNKEJBF-UHFFFAOYSA-N,C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1,0.0,0.00356462225318
2548,#2791,S,mant-adp,QPKUEBLEGWBRHC-HZSPNIEDSA-N,CNc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO[P@@](=O)(O)OP(=O)(O)O,0.0,0.0035617321264
4466,#4961,S,2-(3*4-dihydroxyphenyl)-8-(1*1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4h-chromen-4-one,CEXBEGBNDJVZPK-UHFFFAOYSA-N,Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1,0.0,0.00355573813431
4851,#5352,S,4-{[(1r*2s)-1*2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile,INVUBEGZQHQAMY-SJORKVTESA-N,C[C@](O)(COc1ccc([N+](=O)[O-])cc1)[C@@H](O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.0,0.0035556179937
1397,#1500,S,{3-[3-(3*4-dimethoxy-phenyl)-1-(1-{1-[2-(3*4*5-trimethoxy-phenyl)-butyryl]-piperidin-2yl}-vinyloxy)-propyl]-phenoxy}-acetic acid,XCCRAOPQCACRFC-JBOQNHBVSA-N,CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1,0.0,0.00355159095488
924,#989,S,papaverine,XQYZDYMELSJDRZ-UHFFFAOYSA-N,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0.0,0.00355128571391
3909,#4324,S,5-methyltetrahydrofolic acid,ZNOVTXRBGFNYRX-ABLWVSNPSA-N,CN1c2c([nH]c(N)nc2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00355066452175
6492,#7129,S,levomefolic acid,ZNOVTXRBGFNYRX-STQMWFEESA-N,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00355066452175
3571,#3950,S,5-methyl-5*6*7*8-tetrahydrofolic acid,ZNOVTXRBGFNYRX-CHWSQXEVSA-N,CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00355066452175
5461,#5986,S,7-methoxy-4-[(6-phenyl[1*2*4]triazolo[4*3-b]pyridazin-3-yl)methoxy]quinoline,HEAIZQNMNCHNFD-UHFFFAOYSA-N,COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,0.0,0.00354815344326
6347,#6934,S,flutemetamol (18f),VVECGOCJFKTUAX-HUYCHCPVSA-N,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F],0.0,0.00353958434425
5619,#6146,S,n*4-dimethyl-3-[(1-phenyl-1h-pyrazolo[3*4-d]pyrimidin-4-yl)amino]benzamide,OYTBZXSFNNAVKU-UHFFFAOYSA-N,CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1,0.0,0.0035373212304
5355,#5879,S,5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide,SAAYRHKJHDIDPH-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1,0.0,0.00353055237792
5599,#6126,S,n-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide,NESXBRNDMQUVNG-UHFFFAOYSA-N,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,0.0,0.00351690687239
4958,#5465,S,4-{5-[(z)-(2-imino-4-oxo-1*3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-(trifluoromethyl)benzenesulfonamide,RGVVHQNJKUNSFQ-UHFFFAOYSA-N,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1,0.0,0.00351586588658
4385,#4878,S,n-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2*1-f][1*2*4]triazine-6-carboxamide,ZZTMFGIGOADCFX-UHFFFAOYSA-N,CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C,0.0,0.00350996851921
5810,#6343,S,2-(3-((4*5*7-trifluorobenzo[d]thiazol-2-yl)methyl)-1h-pyrrolo[2*3-b]pyridin-1-yl)acetic acid,IEVFQDJUDLCOQY-UHFFFAOYSA-N,O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21,0.0,0.00350337172858
3383,#3733,S,1-benzyl-3-(4-methoxy-benzenesulfonyl)-6-oxo-hexahydro-pyrimidine-4-carboxylic acid hydroxyamide,SUSMVCKSLVPRCL-QGZVFWFLSA-N,COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1,0.0,0.00350080430508
306,#328,S,cerivastatin,SEERZIQQUAZTOL-WOJBJXKFSA-N,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,0.0,0.00350048323162
6056,#6604,S,5-(5-(2*6-dichloro-4-(4*5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole,JLSNWEWWUSOSMP-UHFFFAOYSA-N,OCCOCOCc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1,0.0,0.0034762956202
3166,#3484,S,n-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-3-pyridinecarboxamide,YWQVBESSYLICRX-UHFFFAOYSA-N,Cc1ccc(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cccnc2)n1,0.0,0.00345744634978
4092,#4538,S,era-923,JICOGKJOQXTAIP-UHFFFAOYSA-N,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12,0.0,0.00345056736842
4180,#4642,S,bazedoxifene,UCJGJABZCDBEDK-UHFFFAOYSA-N,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.0,0.00345056736842
2558,#2804,S,3-({5-benzyl-6-hydroxy-2*4-bis-(4-hydroxy-benzyl)-3-oxo-[1*2*4]-triazepane-1-sulfonyl)-benzonitrile,UYUWNNRWESUYOB-FIRIVFDPSA-N,N#Cc1cccc(S(=O)(=O)N2C[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)c1,0.0,0.0034461710602
6499,#7136,S,sarafloxacin,XBHBWNFJWIASRO-UHFFFAOYSA-N,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0,0.00344308372587
4794,#5294,S,3-[(4-fluorophenyl)sulfanyl]-n-(4-methyl-1*3-thiazol-2-yl)-6-[(4-methyl-4h-1*2*4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide,SJTQKYKXCYVFHX-UHFFFAOYSA-N,Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1,0.0,0.00344061409123
5851,#6385,S,s-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3*4-dihydroquinoline-1(2h)-carbothioate,AWAKIULNKVOBKE-UHFFFAOYSA-N,Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl,0.0,0.003431516001
6442,#7045,S,fimasartan,AMEROGPZOLAFBN-UHFFFAOYSA-N,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0,0.00343088200316
4692,#5191,S,3-({4-[(5-chloro-1*3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide,ZVQZIVCQLFGXFZ-UHFFFAOYSA-N,NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,0.0,0.0034304286819
6193,#6751,S,dabrafenib,BFSMGDJOXZAERB-UHFFFAOYSA-N,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,0.0,0.00339646381326
2079,#2257,S,n-(6-{[3-(4-bromophenyl)-1*2-benzisothiazol-6-yl]oxy}hexyl)-n-methylprop-2-en-1-amine,UCIDPJLYUKNYFZ-UHFFFAOYSA-N,C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1,0.0,0.00338374939747
4592,#5089,S,n-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1h-imidazol-2-yl]acetamide,TYPILNNEZPSNTI-UHFFFAOYSA-N,CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1,0.0,0.00336672947742
4859,#5360,S,2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid,VNOMZKMKBNFCMC-UHFFFAOYSA-N,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br,0.0,0.00335926562548
4706,#5205,S,n-[7-(3-aminophenyl)-5-methoxy-1*3-benzoxazol-2-yl]-2*5-dichlorobenzenesulfonamide,GAYYMURZGLJDCT-UHFFFAOYSA-N,COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,0.0,0.00334981037304
4972,#5482,S,n-hydroxy-2(r)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,BSIZUMJRKYHEBR-QGZVFWFLSA-N,COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1,0.0,0.00334728509188
387,#415,S,lercanidipine,ZDXUKAKRHYTAKV-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,0.00334686669521
5748,#6279,S,4*5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1h-imidazole,XBMULXNXJLWLLD-UHFFFAOYSA-N,COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1,0.0,0.00334517937154
4383,#4876,S,4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3h-benzimidazol-5-yl]oxy]-n-methyl-pyridine-2-carboxamide,ZJLSMLDOCGOURY-UHFFFAOYSA-N,CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1,0.0,0.00334453419782
5232,#5752,S,(e)-[4-(3*5-difluorophenyl)-3h-pyrrolo[2*3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol,HQMUBYFTZASKLP-UHFFFAOYSA-N,COc1cccc(/C(O)=C2\C=Nc3nccc(-c4cc(F)cc(F)c4)c32)c1,0.0,0.00333445612341
821,#882,S,cromoglicic acid,IMZMKUWMOSJXDT-UHFFFAOYSA-N,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0.0,0.00332820718177
702,#755,S,conivaptan,IKENVDNFQMCRTR-UHFFFAOYSA-N,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,0.0,0.00331411533989
1428,#1535,S,4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1h-imidazol-2-yl]-piperidine,QICPQLFMWYQJGX-SFHVURJKSA-N,C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1,0.0,0.00331038446166
4716,#5215,S,5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine,AINVOEOJEKKMKB-UHFFFAOYSA-N,CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1,0.0,0.0033002696
5644,#6172,S,n-(2-aminoethyl)-n~2~-{(1s)-1-[4'-(aminosulfonyl)biphenyl-4-yl]-2*2*2-trifluoroethyl}-l-leucinamide,QPXXBNKMAHUXBB-PMACEKPBSA-N,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCN,0.0,0.00329974736087
543,#588,S,amprenavir,YMARZQAQMVYCKC-OEMFJLHTSA-N,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,0.00328587065451
6359,#6955,S,mirfentanil,BJZZDOLVVLWFHN-UHFFFAOYSA-N,O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1,0.0,0.00327994022518
2802,#3083,S,2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfo-phenyl)-1h-pyrazol-4-ylazo]-4-sulfo-benzoic acid,NOQURKNIKJDEPW-UHFFFAOYSA-N,Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c1O,0.0,0.00327576347627
5497,#6023,S,(3r)-4-{[(3*4-dihydroxyphenyl)acetyl]oxy}-n-(2-formylindolizin-3-yl)-3-sulfino-d-valine,DEOZLEGRVHDNKC-UGKGYDQZSA-N,C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[S@@](=O)O,0.0,0.00327395321801
4473,#4968,S,r-3-fluoro-4-[2-hydroxy-2-(5*5*8*8-tetramethyl-5*6*7*8*-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid,AANFHDFOMFRLLR-LJQANCHMSA-N,CC1(C)CCC(C)(C)c2cc([C@@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21,0.0,0.00324503961019
5807,#6340,S,3-[6-bromo-2-fluoro-3-(1h-pyrazolo[3*4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile,OHQMEDBYNUAVNE-UHFFFAOYSA-N,N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1,0.0,0.00323715386912
6176,#6731,S,linagliptin,LTXREWYXXSTFRX-QGZVFWFLSA-N,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,0.0,0.00322391511872
2312,#2522,S,idd552,ZCAGEXZTORJQDZ-UHFFFAOYSA-N,O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1,0.0,0.00322262383997
1850,#2007,S,(s)-2-(phosphonoxy)caproyl-l-leucyl-p-nitroanilide,HARXAJAHMRMERT-HOTGVXAUSA-N,CCCC[C@H](OP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1,0.0,0.00321423029527
939,#1004,S,bicalutamide,LKJPYSCBVHEWIU-UHFFFAOYSA-N,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.0,0.00319068087265
2393,#2615,S,(2r)-n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide,LKJPYSCBVHEWIU-KRWDZBQOSA-N,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.0,0.00319068087265
1915,#2079,S,4-{[1-methyl-5-(2-methyl-benzoimidazol-1-ylmethyl)-1h-benzoimidazol-2-ylmethyl]-amino}-benzamidine,IRKPNOLLMNHSOU-UHFFFAOYSA-N,Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C,0.0,0.00317787472159
4686,#5185,S,n'-(5-chloro-1*3-benzodioxol-4-yl)-n-(3*4*5- trimethoxyphenyl)pyrimidine-2*4-diamine,HMKLUOPMOJOUDZ-UHFFFAOYSA-N,COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC,0.0,0.00317174941301
4247,#4722,S,drotaverine,OMFNSKIUKYOYRG-UHFFFAOYSA-N,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,0.0,0.00315216579475
1904,#2065,S,allyl-{6-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-hexyl-}-methyl-amin,JYNZIOFUHBJABQ-UHFFFAOYSA-N,C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1,0.0,0.00314918393269
6065,#6613,S,3-fluoro-5-morpholin-4-yl-n-[1-(2-pyridin-4-ylethyl)-1h-indol-6-yl]benzamide,CPFBZMFUCGHBAP-UHFFFAOYSA-N,O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,0.0,0.00314775342122
5473,#5998,S,3-fluoro-5-morpholin-4-yl-n-[3-(2-pyridin-4-ylethyl)-1h-indol-5-yl]benzamide,HIUFYIOMUILESI-UHFFFAOYSA-N,O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,0.0,0.00314775342122
5074,#5588,S,n-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2*2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide,STHCHQXQLDMISY-UHFFFAOYSA-N,N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCONC(=N)N,0.0,0.00313664367422
2511,#2750,S,crc200 (chiron-behring),ZOXOKTJHZSUHRJ-PKTZIBPZSA-N,COc1cc(C)c(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,0.0,0.00313624273986
4632,#5130,S,2-{2-[(3*5-dimethylphenyl)amino]pyrimidin-4-yl}-n-[(1s)-2-hydroxy-1-methylethyl]-4-methyl-1*3-thiazole-5-carboxamide,PEGXADGTBNRSGV-ZDUSSCGKSA-N,Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1,0.0,0.00313569884747
4451,#4945,S,4-(1*3-benzodioxol-5-yloxy)-2-[4-(1h-imidazol-1-yl)phenoxy]pyrimidine,XPXGYINSBORUMM-UHFFFAOYSA-N,c1cn(-c2ccc(Oc3nccc(Oc4ccc5c(c4)OCO5)n3)cc2)cn1,0.0,0.00312422169372
2117,#2302,S,carbaphosphonate,BKLICLLAHMTUPK-TYQACLPBSA-N,O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](CP(=O)(O)O)C1,0.0,0.00311971921474
2172,#2362,S,2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one,CZQHHVNHHHRRDU-UHFFFAOYSA-N,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,0.0,0.00310217775404
5754,#6285,S,6*7-dimethoxy-4-[(3r)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline,UPTQSRGSSJRBKJ-LJQANCHMSA-N,COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC,0.0,0.00309776281938
2292,#2498,S,trifluorofurnesyl diphosphate,PXLMLAFPAPGGKK-UHFFFAOYSA-N,CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)C(F)(F)F,0.0,0.00309518398717
1101,#1180,S,saprisartan,DUEWVPTZCSAMNB-UHFFFAOYSA-N,CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1,0.0,0.0030820814427
6438,#7038,S,eluxadoline,QFNHIDANIVGXPE-FNZWTVRRSA-N,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,0.0,0.00307087902911
1488,#1601,S,(9r*10r)-9-(s-glutathionyl)-10-hydroxy-9*10-dihydrophenanthrene,JNNIZILNBMPOAC-XHIHJMKYSA-N,N[C@@H](CCC(=O)N[C@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)O,0.0,0.00306941522285
913,#977,S,pimozide,YVUQSNJEYSNKRX-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,0.00306430552155
4471,#4966,S,4-(1*3-benzodioxol-5-yloxy)-2-[4-(1h-imidazol-1-yl)phenoxy]-6-methylpyrimidine,QQBNDYARFVOEGW-UHFFFAOYSA-N,Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1,0.0,0.00305364630185
5493,#6019,S,n-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid,IRJUSGUHNFMVCK-OAQYLSRUSA-N,N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1,0.0,0.00305248075165
3652,#4043,S,3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5*6-dihydro-4h-pyrrolo[1*2-b]pyrazole,NBDZLUOYAAVYHF-UHFFFAOYSA-N,Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,0.0,0.00304616801441
6366,#6962,S,dasabuvir,NBRBXGKOEOGLOI-UHFFFAOYSA-N,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,0.0,0.00304492842406
4338,#4831,S,(5s)-4*5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-n-(2-hydroxyethoxy)cyclohexa-1*3-diene-1-carboxamide,BDLJJGJCIWWATJ-CYBMUJFWSA-N,O=C(NOCCO)C1=CC=C(F)[C@@H](F)/C1=N\c1ccc(I)cc1F,0.0,0.00303996913135
6458,#7063,S,tenofovir alafenamide,LDEKQSIMHVQZJK-CAQYMETFSA-N,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,0.0,0.00303913233802
1059,#1132,S,lapatinib,BCFGMOOMADDAQU-UHFFFAOYSA-N,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.0,0.00303441891447
2977,#3279,S,tribenuron methyl,VLCQZHSMCYCDJL-UHFFFAOYSA-N,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,0.0,0.00303211156279
1100,#1178,S,forasartan,YONOBYIBNBCDSJ-UHFFFAOYSA-N,CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1,0.0,0.00301474588923
5671,#6201,S,n-({[4-(aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide,HDCXQTPVTAIPNZ-UHFFFAOYSA-N,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.0,0.00301279034466
4687,#5186,S,n'-(3-chloro-4-methoxy-phenyl)-n-(3*4*5-trimethoxyphenyl)-1*3*5-triazine-2*4-diamine,ZVWFECUPYCFYBL-UHFFFAOYSA-N,COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl,0.0,0.00301125110127
5700,#6230,S,n-1h-imidazol-2-yl-n'-[4-(1h-imidazol-2-ylamino)phenyl]benzene-1*4-diamine,JHMXUERQMCJRHG-UHFFFAOYSA-N,c1c[nH]c(Nc2ccc(Nc3ccc(Nc4ncc[nH]4)cc3)cc2)n1,0.0,0.00301093026064
795,#852,S,ezetimibe,OLNTVTPDXPETLC-XPWALMASSA-N,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,0.0,0.00299667846411
5728,#6259,S,2-{[(1r*2s)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide,NZNTWOVDIXCHHS-LSDHHAIUSA-N,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,0.0,0.00299334106967
6055,#6603,S,5-(5-(4-(4*5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole,IWZDYGHUSXWPPM-UHFFFAOYSA-N,Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2)on1,0.0,0.00298764859326
5433,#5958,S,(2r)-4-(2-benzoyl-1*2-diazepan-1-yl)-4-oxo-1-(2*4*5-trifluorophenyl)butan-2-amine,XXRHRPGYYNOBHO-QGZVFWFLSA-N,N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,0.0,0.00297087710351
5017,#5528,S,2-({4-[(5-chloro-1h-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3*2-b]pyridine 4-oxide,DHDQMXPAANQKDC-UHFFFAOYSA-N,O=C(c1cc2c(ccc[n+]2[O-])s1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0.0,0.00294637843035
3268,#3604,S,(4-{2-acetylamino-2-[1-(3-carbamoyl-4-cyclohexylmethoxy-phenyl)-ethylcarbamoyl}-ethyl}-2-phosphono-phenoxy)-acetic acid,FXUGQWABROMTDA-GAJHUEQPSA-N,CC(=O)N[C@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1,0.0,0.00291788415052
5479,#6004,S,2-(2*6-difluorophenoxy)-n-(2-fluorophenyl)-9-isopropyl-9h-purin-8-amine,OGWSGDLIXOEZJG-UHFFFAOYSA-N,CC(C)n1c(Nc2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21,0.0,0.00290874228813
5503,#6029,S,n-methyl-{4-[2-(7-oxo-6*7-dihydro-8h-[1*3]thiazolo[5*4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide,GEWPSTLKJDIUHW-UHFFFAOYSA-N,CNS(=O)(=O)Cc1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1,0.0,0.00290476623923
6344,#6931,S,florbetaben (18f),NCWZOASIUQVOFA-KVTPGWOSSA-N,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1,0.0,0.0028997848276
6434,#7034,S,picosulfuric acid,UJIDKYTZIQTXPM-UHFFFAOYSA-N,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,0.0,0.00289357616566
2241,#2442,S,rpr131247,PQJGWYQPOHCEDO-ZDUSSCGKSA-N,N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1,0.0,0.00289321038872
2244,#2445,S,n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)glycyl-l-arginine-n-phenylamide,HDGWGGCPTVXRNA-DUXKGJEZSA-N,C[C@@H](N[C@H](CCc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O,0.0,0.00289191352203
1411,#1516,S,cra_17693,XCOFROALSAFROV-CQSZACIVSA-N,N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4F)c3O)nc2c1,0.0,0.00288504525088
5489,#6015,S,n-({6-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid,PUHRQSFXADUGJW-OAQYLSRUSA-N,N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)cc1,0.0,0.00288362312131
4160,#4619,S,eltrombopag,XDXWLKQMMKQXPV-UHFFFAOYSA-N,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,0.0,0.00288243731484
4756,#5256,S,2*5-dichloro-n-[5-methoxy-7-(6-methoxypyridin-3-yl)-1*3-benzoxazol-2-yl]benzenesulfonamide,KOKQLKWXOFRTHE-UHFFFAOYSA-N,COc1cc(-c2ccc(OC)nc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,0.0,0.0028806112241
1123,#1210,S,colchicine,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,0.0,0.00287887617014
1724,#1860,S,daidzin,KYQZWONCHDNPDP-QNDFHXLGSA-N,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0.0,0.00287643796764
4797,#5297,S,1-(5-{2-[(1-methyl-1h-pyrazolo[4*3-d]pyrimidin-7-yl)amino]ethyl}-1*3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea,UOLCZAFAGDOUFX-UHFFFAOYSA-N,Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)c21,0.0,0.00287502864376
2310,#2518,S,fr236913,KCCUBLLGAMGDJL-HXUWFJFHSA-N,NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,0.0,0.00284240418114
4080,#4519,S,pimavanserin,RKEWSXXUOLRFBX-UHFFFAOYSA-N,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,0.0,0.00284211221151
5624,#6151,S,3-(6-cyclohexylmethoxy-9h-purin-2-ylamino)-benzenesulfonamide,BKDUVKJYBJDZQW-UHFFFAOYSA-N,NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,0.0,0.00284138787538
2248,#2451,S,9-butyl-8-(3*4*5-trimethoxybenzyl)-9h-purin-6-amine,TUOSCZDRWRYPRS-UHFFFAOYSA-N,CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21,0.0,0.00283055310138
4483,#4978,S,n-[2-(2*4-diaminopyrido[2*3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide,FDJWFDQRPKKBFA-UHFFFAOYSA-N,CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(N)nc(N)nc2n1,0.0,0.00282149901614
2500,#2736,S,4-{2*4-bis[(3-nitrobenzoyl)amino]phenoxy}phthalic acid,VFYAZSTYKPFSFL-UHFFFAOYSA-N,O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1,0.0,0.00281852879561
4708,#5207,S,n-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2*5-dimethoxyphenyl)acetamide,GKODDLYLEKSDJL-UHFFFAOYSA-N,CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N,0.0,0.00281635462306
5719,#6250,S,6-[4-(2-fluorophenyl)-1*3-oxazol-5-yl]-n-(1-methylethyl)-1*3-benzothiazol-2-amine,FQYJTHIYAQQJAB-UHFFFAOYSA-N,CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1,0.0,0.00280734710395
1056,#1129,S,dasatinib,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,0.0,0.00280003203079
5324,#5848,S,5-[[(2r)-2-cyclopropyl-7*8-dimethoxy-chroman-5-yl]methyl]pyrimidine-2*4-diamine,NDFSISRMJLBWAF-CQSZACIVSA-N,COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@@H](C1CC1)CC2,0.0,0.00279085640796
3766,#4166,S,tacrine(8)-4-aminoquinoline,UNVOAAWEEGAXTN-UHFFFAOYSA-N,c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1,0.0,0.0027902207803
6345,#6932,S,florbetapir (18f),YNDIAUKFXKEXSV-GJQNQZCXSA-N,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1,0.0,0.00278198695742
5268,#5789,S,8-(6-bromo-benzo[1*3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine,MWGWLDJLENCVRQ-UHFFFAOYSA-N,CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21,0.0,0.00277929357253
6146,#6697,S,tafluprost,WSNODXPBBALQOF-BXXSPATCSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1,0.0,0.00277906493284
4829,#5329,S,1-{2-[3-(2-chloro-4*5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid,KAJJGOCSAXKXBD-UHFFFAOYSA-N,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,0.0,0.00277784676291
6342,#6926,S,sonidegib,VZZJRYRQSPEMTK-CALCHBBNSA-N,Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,0.0,0.00276747485623
6310,#6875,S,lenvatinib,DQRZZLLGYPGRKJ-UHFFFAOYSA-N,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C([NH])=O,0.0,0.00276279239915
707,#761,S,chlorhexidine,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0.0,0.0027582871262
2288,#2494,S,a-98881,PMBZSBGCSQGJAQ-MVSFAKPFSA-N,COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@H](O)[C@H]2Cc2ccccc2)ccc1O,0.0,0.00275419163518
5756,#6287,S,6*7-dimethoxy-4-[(3r)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline,UBIIFKJMNRPNMT-CQSZACIVSA-N,COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC,0.0,0.00275223143399
5760,#6291,S,2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2h)-one,ZSOXFJURLPCSOO-UHFFFAOYSA-N,CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1,0.0,0.00275192665868
3980,#4399,S,nilotinib,HHZIURLSWUIHRB-UHFFFAOYSA-N,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0,0.00274165603332
5798,#6331,S,puromycin,RXWNCPJZOCPEPQ-NVWDDTSBSA-N,COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1,0.0,0.00274059642106
5477,#6002,S,3-(2-chlorophenyl)-1-(2-{[(1s)-2-hydroxy-1*2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea,ZWYFTKPEHRQCCW-HNNXBMFYSA-N,COc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1,0.0,0.00273769698106
3282,#3619,S,4-(2-{[4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1*3*5-triazin-2-yl]amino}ethyl)phenol,AIBKIFHSQQYXLG-UHFFFAOYSA-N,Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1,0.0,0.00272716325708
5151,#5667,S,(2r)-1-[4-({4-[(2*5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol,GNLAGGCSJGJECE-MRXNPFEDSA-N,CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,0.0,0.00271081342362
6075,#6624,S,5-[[(2r)-2-cyclopropyl-7*8-dimethoxy-2h-chromen-5-yl]methyl]pyrimidine-2*4-diamine,HWJPWWYTGBZDEG-AWEZNQCLSA-N,COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2,0.0,0.00270530534908
6061,#6609,S,5-(7-(4-(4*5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole,FKLJPTJMIBLJAV-UHFFFAOYSA-N,Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1,0.0,0.00270359870046
6062,#6610,S,5-(7-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole,NEAZMARKCJKUMF-QGZVFWFLSA-N,Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C)CO3)cc2)on1,0.0,0.00270359870046
4491,#4986,S,(2r)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine,SOFGQQQVQZQJFS-MRXNPFEDSA-N,C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1,0.0,0.00269168731757
1994,#2162,S,methicillin acyl-serine,GFYFFUGNPVBDAK-APGPQJPKSA-N,COc1cccc(OC)c1C(=O)N[C@@H](C(=O)OC[C@@H](N)C(=O)O)[C@@H]1N[C@H](C(=O)O)C(C)(C)S1,0.0,0.00269138393924
5384,#5909,S,5-(3-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid,DQSRCEFDWMQCCV-UHFFFAOYSA-N,COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1,0.0,0.0026870383881
1129,#1218,S,temafloxacin,QKDHBVNJCZBTMR-UHFFFAOYSA-N,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0.0,0.00266031688079
2718,#2983,S,n-naphthalen-1-ylmethyl-2'-[3*5-dimethoxybenzamido]-2'-deoxy-adenosine,OARVXDFNTLYMCJ-OYILCWTOSA-N,COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1,0.0,0.00265664514154
6060,#6608,S,5-(7-(5-hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole,PZDSRPCFNWOUFP-IBGZPJMESA-N,CC[C@H]1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1,0.0,0.00264664762653
5601,#6128,S,n-{(1s*2r)-1-benzyl-3-[(cyclopropylmethyl)(2-furylsulfonyl)amino]-2-hydroxypropyl}-n'-methylsuccinamide,IKOPFHKAECNGQI-VQTJNVASSA-N,CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1,0.0,0.00264560431242
6494,#7131,S,selexipag,QXWZQTURMXZVHJ-UHFFFAOYSA-N,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,0.0,0.00264117168263
1686,#1818,S,way-151693,AINJYWXKBKRQSX-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1,0.0,0.00263521703891
4622,#5119,S,n-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide,CPVRYQAOUPSUDO-UHFFFAOYSA-N,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1,0.0,0.00263419328257
2324,#2536,S,{4-[3-(6*7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol,ZJESXGUODSBHSK-UHFFFAOYSA-N,CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC,0.0,0.0026235987898
4495,#4990,S,2-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}ethanoic acid,TWVYNPULGKGJOS-UHFFFAOYSA-N,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12,0.0,0.00262209307402
1771,#1916,S,1-acetyl-4-(4-{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl}pyridin-2-yl)piperazine,GKGJFUXSTSUKPB-UHFFFAOYSA-N,CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-],0.0,0.00261332117952
4456,#4950,S,tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate,RXFCFGLSOUOCEA-UHFFFAOYSA-N,CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1,0.0,0.00260130898096
1863,#2022,S,n-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-5-isopropyl-1*3-thiazole-4-carboxamide,VDYCDKRATGWFDA-UHFFFAOYSA-N,CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C,0.0,0.00260062748566
6141,#6692,S,tofisopam,RUJBDQSFYCKFAA-UHFFFAOYSA-N,CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,0.0,0.00260053575039
5518,#6044,S,{[(2*6-difluorophenyl)carbonyl]amino}-n-(4-fluorophenyl)-1h-pyrazole-3-carboxamide,BDRDBXXWQDFXEC-UHFFFAOYSA-N,O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F,0.0,0.00259603420272
4684,#5183,S,7-pyridin-2-yl-n-(3*4*5-trimethoxyphenyl)-7h-pyrrolo[2*3-d]pyrimidin-2-amine,YENZSPIOXMNEFF-UHFFFAOYSA-N,COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC,0.0,0.00259158457629
6454,#7059,S,talniflumate,ANMLJLFWUCQGKZ-UHFFFAOYSA-N,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,0.0,0.00258211721666
2080,#2258,S,fexaramine,VLQTUNDJHLEFEQ-UHFFFAOYSA-N,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,0.0,0.00258104898967
5154,#5670,S,n-({(1r)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-l-glutamic acid,IDTMSHGCAZPVLC-RYUDHWBXSA-N,O=C(O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O)C(=O)O,0.0,0.00256613316014
5127,#5643,S,3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1h-indol-3-yl}propanoic acid,YMPALHOKRBVHOJ-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,0.0,0.0025478603784
5510,#6036,S,n-(5-{3*4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1*3*4-oxadiazol-2-yl)ethane-1*2-diamine,FPDWDLAITHFTTP-UHFFFAOYSA-N,NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0.0,0.00254602660425
3468,#3831,S,1-[2-(3-biphenyl)-4-methylvaleryl)]amino-3-(2-pyridylsulfonyl)amino-2-propanone,YCDHZDINQZLSRR-BJKOFHAPSA-N,CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1,0.0,0.0025445446372
5505,#6031,S,4-{[(2-oxo-1*2-dihydro-3h-indol-3-ylidene)methyl]amino}-n-(1*3-thiazol-2-yl)benzenesulfonamide,BOMPRXSVSIPRDT-UHFFFAOYSA-N,O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.0025395245757
2482,#2715,S,1-(5-tert-butyl-2-p-tolyl-2h-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-urea,MVCOAUNKQVWQHZ-UHFFFAOYSA-N,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.0,0.00252209696919
4689,#5188,S,n'-(5-chloro-1*3-benzodioxol-4-yl)-n-(3-methylsulfonylphenyl)pyrimidine-2*4-diamine,QTFCKBFCXDAZIU-UHFFFAOYSA-N,CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,0.0,0.00251307198778
4690,#5189,S,n-[3-[[4-[(5-chloro-1*3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide,KQGTYXRWSIBDOZ-UHFFFAOYSA-N,CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,0.0,0.00251307198778
6124,#6675,S,ethyl biscoumacetate,JCLHQFUTFHUXNN-UHFFFAOYSA-N,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,0.0,0.0025126116816
1845,#2000,S,[4-({[5-benzyloxy-1-(3-carbamimidoyl-benzyl)-1h-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl-ammonium,UFKJQTGPBFWMGT-UHFFFAOYSA-O,C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)cc1,0.0,0.00250065815635
1509,#1624,S,[1-(4-fluorobenzyl)cyclobutyl]methyl (1s)-1-[oxo(1h-pyrazol-5-ylamino)acetyl]pentylcarbamate,QTPYRNAKLBXKNP-SFHVURJKSA-N,CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1,0.0,0.00249753077514
4203,#4667,S,vilazodone,SGEGOXDYSFKCPT-UHFFFAOYSA-N,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,0.0,0.0024788195733
6102,#6652,S,4-{2-[(7-amino-2-furan-2-yl[1*2*4]triazolo[1*5-a][1*3*5]triazin-5-yl)amino]ethyl}phenol,PWTBZOIUWZOPFT-UHFFFAOYSA-N,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,0.0,0.00247402093373
6466,#7082,S,osimertinib,DUYJMQONPNNFPI-UHFFFAOYSA-N,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,0.0,0.00246756733395
4320,#4813,S,(6-[4-(aminomethyl)-2*6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol,LSIZSSASMKSUIU-UHFFFAOYSA-N,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br,0.0,0.00246711797081
6046,#6594,S,(5z)-5-[(5-ethyl-2-furyl)methylene]-2-{[(s)-(4-fluorophenyl)(1h-tetrazol-5-yl)methyl]amino}-1*3-thiazol-4(5h)-one,BKZOQCGDCHOGOQ-HNNXBMFYSA-N,CCc1ccc(/C=C2\SC(N[C@@H](c3ccc(F)cc3)c3nnn[nH]3)=NC2=O)o1,0.0,0.00246253260411
4957,#5464,S,n'-(6-aminopyridin-3-yl)-n-(2-cyclopentylethyl)-4-methyl-benzene-1*3-dicarboxamide,CLEGTVIMOPPIBR-UHFFFAOYSA-N,Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1,0.0,0.00245963409543
4440,#4934,S,2-(4-fluorophenyl)-n-{[3-fluoro-4-(1h-pyrrolo[2*3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide,BMPOCDJEXAXXEZ-UHFFFAOYSA-N,O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,0.0,0.00245798379183
506,#548,S,verapamil,SGTNSNPWRIOYBX-UHFFFAOYSA-N,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0.0,0.00243214936927
6202,#6762,S,riociguat,WXXSNCNJFUAIDG-UHFFFAOYSA-N,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,0.0,0.00241905124858
911,#975,S,rosuvastatin,BPRHUIZQVSMCRT-IAGOWNOFSA-N,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,0.0,0.00238501629792
4735,#5235,S,2-(1h-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2*7]naphthyridin-4-amine,QSSGYSRUMIOURP-UHFFFAOYSA-N,COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC,0.0,0.00238134199753
4607,#5104,S,[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile,MFMSRHREFZCFSN-UHFFFAOYSA-N,CNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1,0.0,0.00237891357392
414,#446,S,bosentan,GJPICJJJRGTNOD-UHFFFAOYSA-N,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,0.0,0.00237563508563
4185,#4648,S,etravirine,PYGWGZALEOIKDF-UHFFFAOYSA-N,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,0.0,0.00237522250973
6291,#6855,S,tedizolid phosphate,QCGUSIANLFXSGE-GFCCVEGCSA-N,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,0.0,0.00236091809347
1437,#1544,S,3-[3-(2*3-dihydroxy-propylamino)-phenyl]-4-(5-fluoro-1-methyl-1h-indol-3-yl)-pyrrole-2*5-dione,RPGZQOOZHIEPJW-HNNXBMFYSA-N,Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21,0.0,0.00233489042148
5195,#5714,S,n-butyl-3-{[6-(9h-purin-6-ylamino)hexanoyl]amino}benzamide,WOYITRCGMUXUDE-UHFFFAOYSA-N,CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1,0.0,0.00233236490749
4652,#5150,S,2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1*3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid,ILUPZUOBHCUBKB-UHFFFAOYSA-N,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,0.0,0.00233089854009
268,#288,S,sorafenib,MLDQJTXFUGDVEO-UHFFFAOYSA-N,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.0,0.00231053354219
5037,#5548,S,4-(2-aminoethoxy)-n-(2*5-diethoxyphenyl)-3*5-dimethylbenzamide,PHTPPZCTHZHCQD-UHFFFAOYSA-N,CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1,0.0,0.00230976194143
4682,#5181,S,(2r)-2-amino-3*3*3-trifluoro-n-hydroxy-2-{[(4-phenoxyphenyl)sulfonyl]methyl}propanamide,MKRPIBSCGZAUCH-OAHLLOKOSA-N,N[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F,0.0,0.00229706801474
2512,#2751,S,6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-4-(pyrimidin-2-ylamino)-2-naphthamide,CSWQJKHBMACTGB-UHFFFAOYSA-N,N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1,0.0,0.00229308265261
4566,#5063,S,o6-cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine,OWXORKPNCHJYOF-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,0.0,0.00228275964037
5937,#6478,S,1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1h-benzimidazol-5-yl pivalate,CEAYRKIZESVQSN-UHFFFAOYSA-N,CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO,0.0,0.00224214349873
5351,#5875,S,[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile,NVMCVWOODOWOLT-UHFFFAOYSA-N,N#CCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1,0.0,0.00223818630911
4599,#5096,S,6-({5-fluoro-2-[(3*4*5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2*2-dimethyl-2h-pyrido[3*2-b][1*4]oxazin-3(4h)-one,NHHQJBCNYHBUSI-UHFFFAOYSA-N,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,0.0,0.00222286651842
4166,#4627,S,avanafil,WEAJZXNPAWBCOA-INIZCTEOSA-N,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,0.0,0.00221846392378
1635,#1765,S,compound 9,QKHWJUMLYAYZFS-UHFFFAOYSA-N,COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1,0.0,0.00221777358092
78,#88,S,fluconazole,RFHAOTPXVQNOHP-UHFFFAOYSA-N,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0,0.00220756628551
6297,#6861,S,idelalisib,IFSDAJWBUCMOAH-HNNXBMFYSA-N,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,0.0,0.00219813548028
5576,#6102,S,(5e*7s)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7*8-dihydroquinazolin-5(6h)-one oxime,KYIXUSLGFINPTC-ZDUSSCGKSA-N,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1cccnc1)C2,0.0,0.00219629984349
388,#417,S,erlotinib,AAKJLRGGTJKAMG-UHFFFAOYSA-N,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,0.0,0.00219599669799
220,#237,S,alfuzosin,WNMJYKCGWZFFKR-UHFFFAOYSA-N,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,0.0,0.00219453661703
5093,#5608,S,4-{[5-(cyclohexylamino)[1*2*4]triazolo[1*5-a]pyrimidin-7-yl]amino}benzenesulfonamide,VPOGRVWIIVMWRI-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1,0.0,0.00219161086716
166,#179,S,travoprost,MKPLKVHSHYCHOC-XJUGCWAMSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1,0.0,0.00218423851766
4271,#4760,S,raltegravir,CZFFBEXEKNGXKS-UHFFFAOYSA-N,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,0.0,0.00217287265696
627,#679,S,sulfasalazine,NCEXYHBECQHGNR-UHFFFAOYSA-N,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,0.0,0.00215125014074
3867,#4276,S,4-[(4-methyl-1-piperazinyl)methyl]-n-[3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide,JHMBUEWQJDGKGS-UHFFFAOYSA-N,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,0.0,0.00214108638465
470,#506,S,imatinib,KTUFNOKKBVMGRW-UHFFFAOYSA-N,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0,0.00214108638465
5790,#6323,S,n-({(2s)-1-[(3r)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide,QRGBOABBMKYMLG-UXHICEINSA-N,CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1,0.0,0.00212686392479
4887,#5389,S,2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-n-methylbenzamide,UYJNQQDJUOUFQJ-UHFFFAOYSA-N,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.0,0.00212252466008
965,#1033,S,trimetrexate,NOYPYLRCIDNJJB-UHFFFAOYSA-N,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0.0,0.00212011230178
3548,#3920,S,sb220025,VSPFURGQAYMVAN-UHFFFAOYSA-N,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,0.0,0.00210676854476
4541,#5038,S,n-{[(2r)-2*3-dihydroxypropyl]oxy}-3*4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide,SUDAHWBOROXANE-SECBINFHSA-N,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,0.0,0.00210527447052
5211,#5730,S,1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1*3-thiazol-2-yl)urea,NJPVZSIGDRLLTD-UHFFFAOYSA-N,O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1,0.0,0.00210147723556
3274,#3611,S,2'-(4-dimethylaminophenyl)-5-(4-methyl-1-piperazinyl)-2*5'-bi-benzimidazole,VMCOQLKKSNQANE-UHFFFAOYSA-N,CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6ccc(N(C)C)cc6)nc5c4)[nH]c3c2)CC1,0.0,0.00207927403972
6447,#7051,S,morniflumate,LDXSPUSKBDTEKA-UHFFFAOYSA-N,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,0.0,0.0020764709916
5757,#6288,S,2-[5*6-bis-(4-methoxy-phenyl)-furo[2*3-d]pyrimidin-4-ylamino]-ethanol,ARBUGBBNEFAECO-UHFFFAOYSA-N,COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1,0.0,0.00207620230503
418,#450,S,methotrexate,FBOZXECLQNJBKD-ZDUSSCGKSA-N,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00207062764093
404,#436,S,zafirlukast,YEEZWCHGZNKEEK-UHFFFAOYSA-N,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,0.0,0.0020696928259
3124,#3432,S,rhodamine 6g,BRIVWQJCHBUVLE-UHFFFAOYSA-N,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C,0.0,0.0020611549262
5205,#5724,S,n-cyclopropyl-2'*6-dimethyl-4'-(5-methyl-1*3*4-oxadiazol-2-yl)biphenyl-3-carboxamide,UBVTVSINEVHYSY-UHFFFAOYSA-N,Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1,0.0,0.0020591863431
5226,#5746,S,n-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1*3*4-oxadiazol-2-yl)biphenyl-4-carboxamide,FOHZGCHKLPIBBX-UHFFFAOYSA-N,Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1,0.0,0.0020591863431
3962,#4380,S,azd2171,XXJWYDDUDKYVKI-UHFFFAOYSA-N,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,0.0,0.00205349246971
881,#944,S,glipizide,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.0,0.00205276766792
6300,#6864,S,ceritinib,VERWOWGGCGHDQE-UHFFFAOYSA-N,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,0.0,0.00203975266777
6264,#6827,S,clinofibrate,OGGAHXJZRRGBTK-UHFFFAOYSA-N,CCC(C)(Oc1ccc(C2(c3cccc(OC(C)(CC)C(=O)O)c3)CCCCC2)cc1)C(=O)O,0.0,0.00202174158767
5709,#6240,S,4-{[4-{[(1r*2r)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide,CAUFYHKGKDJMQG-HZPDHXFCSA-N,CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1,0.0,0.00202153646387
4710,#5209,S,n-cyclopropyl-6-[(6*7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide,ZATGFXTWDKIEKC-UHFFFAOYSA-N,COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC,0.0,0.00201685028151
5407,#5932,S,n-{2'-[(4-fluorophenyl)amino]-4*4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide,ACGBFWCBVIXTPZ-OQIWPSSASA-N,CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,0.0,0.00201623141766
6203,#6763,S,macitentan,JGCMEBMXRHSZKX-UHFFFAOYSA-N,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,0.0,0.00199902779423
2506,#2745,S,aha047,CGBDAHCDSVOMCF-LDLFXXLYSA-N,CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1,0.0,0.00198543141596
2384,#2603,S,2*4-diamino-6-[n-(3'*4'*5'-trimethoxybenzyl)-n-methylamino]pyrido[2*3-d]pyrimidine,PUOZHLHNKHRTOW-UHFFFAOYSA-N,COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC,0.0,0.00195098179393
1714,#1849,S,2*4-diamino-5-methyl-6-[(3*4*5-trimethoxy-n-methylanilino)methyl]pyrido[2*3-d]pyrimidine,PEGMMEYCSOZKIT-UHFFFAOYSA-N,COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0.0,0.00195098179393
4625,#5122,S,4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1*5-dihydropyrrolo[3*4-c]pyrazol-3-yl]benzamide,TYYNSDQVFIOSFH-UHFFFAOYSA-N,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1,0.0,0.00194592622574
866,#929,S,novobiocin,YJQPYGGHQPGBLI-KGSXXDOSSA-N,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,0.0,0.00193755107466
5424,#5949,S,n~4~-methyl-n~4~-(3-methyl-1h-indazol-6-yl)-n~2~-(3*4*5-trimethoxyphenyl)pyrimidine-2*4-diamine,FLXGQDHYCWXTAI-UHFFFAOYSA-N,COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,0.0,0.0019368303474
5073,#5587,S,5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-n-(2*6-difluorophenyl)-1h-1*2*4-triazole-1-carbothioamide,ARIOBGGRZJITQX-UHFFFAOYSA-N,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,0.0,0.00191792170517
1647,#1777,S,furo[2*3d]pyrimidine antifolate,WXINNGCGSCFUCR-CYBMUJFWSA-N,CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00191476510372
4094,#4540,S,ci-1033,OMZCMEYTWSXEPZ-UHFFFAOYSA-N,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,0.0,0.00189030857291
3992,#4412,S,elacridar,OSFCMRGOZNQUSW-UHFFFAOYSA-N,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,0.0,0.0018884652527
6195,#6754,S,afatinib,ULXXDDBFHOBEHA-INIZCTEOSA-N,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.0,0.00187644269317
4269,#4758,S,pralatrexate,OGSBUKJUDHAQEA-WMCAAGNKSA-N,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00187124777585
2882,#3174,S,10-propargyl-5*8-dideazafolic acid,LTKHPMDRMUCUEB-IBGZPJMESA-N,C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.00187124777585
5720,#6251,S,2-(cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1*5-a][1*3*5]triazine-8-carbonitrile,NCVMTHVSAJMOPI-UHFFFAOYSA-N,N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12,0.0,0.00186993286479
3974,#4393,S,merimepodib,JBPUGFODGPKTDW-SFHVURJKSA-N,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,0.0,0.00186334142927
2065,#2240,S,cra_10655,WCFWDBPDMBXMTQ-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1,0.0,0.00185832346324
3206,#3530,S,ono-6818,HMPQTEPEMQZWQH-QZTJIDSGSA-N,CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)[C@@H](O)c1nnc(C(C)(C)C)o1,0.0,0.00185443391092
5874,#6408,S,n~4~-(3-methyl-1h-indazol-6-yl)-n~2~-(3*4*5-trimethoxyphenyl)pyrimidine-2*4-diamine,SQQAPOSROFWHIB-UHFFFAOYSA-N,COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,0.0,0.00184937217273
3743,#4143,S,n-{2*2-difluoro-2-[(2r)-piperidin-2-yl]ethyl}-2-[2-(1h-1*2*4-triazol-1-yl)benzyl][1*3]oxazolo[4*5-c]pyridin-4-amine,VYJOAYZRCNHDNG-GOSISDBHSA-N,FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCCN1,0.0,0.00184833374806
6381,#6977,S,lobeglitazone,CHHXEZSCHQVSRE-UHFFFAOYSA-N,COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1,0.0,0.00184492603876
2586,#2834,S,cra_10433,CFSQPEBVGUSQII-UHFFFAOYSA-N,N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,0.0,0.00183888850734
4198,#4661,S,bosutinib,UBPYILGKFZZVDX-UHFFFAOYSA-N,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,0.0,0.00181734631769
5521,#6047,S,4-{[(2*6-difluorophenyl)carbonyl]amino}-n-[(3s)-piperidin-3-yl]-1h-pyrazole-3-carboxamide,KOMNQBZWMCFDTQ-VIFPVBQESA-N,O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F,0.0,0.00181440927554
4049,#4479,S,prinomastat,YKPYIPVDTNNYCN-INIZCTEOSA-N,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,0.0,0.0018057464622
1135,#1224,S,pranlukast,NBQKINXMPLXUET-UHFFFAOYSA-N,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.0,0.00180397671647
890,#953,S,atorvastatin,XUKUURHRXDUEBC-UHFFFAOYSA-N,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,0.0,0.00179288280196
5877,#6411,S,4-(4-fluorophenyl)-1-cycloropropylmethyl-5-(4-pyridyl)-imidazole,ROKOFZNQCIIJMI-UHFFFAOYSA-N,Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1,0.0,0.0017840747023
5893,#6427,S,n-((2-aminopyrimidin-5-yl)methyl)-5-(2*6-difluorophenyl)-3-ethylpyrazolo[1*5-a]pyrimidin-7-amine,HQPVGVSQPQVZLD-UHFFFAOYSA-N,CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12,0.0,0.00177510408685
4438,#4932,S,n-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide,USBSTVPJNQLYEM-UHFFFAOYSA-N,Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1,0.0,0.00175902061164
5094,#5609,S,4-({5-[(4-aminocyclohexyl)amino][1*2*4]triazolo[1*5-a]pyrimidin-7-yl}amino)benzenesulfonamide,LVRKQJAEQWVSCM-HAQNSBGRSA-N,NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1,0.0,0.00175106676761
5610,#6137,S,6-cyclohexylmethyloxy-2-(4'-hydroxyanilino)purine,RFSDQDHHBKYQOD-UHFFFAOYSA-N,Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,0.0,0.00174816523213
3044,#3350,S,4-((3r*4s*5r)-4-amino-3*5-dihydroxy-hex-1-ynyl)-5-fluoro-3-[1-(3-methoxy-1h-pyrrol-2-yl)-meth-(z)-ylidene]-1*3-dihydro-indol-2-one,RAKYKJWUUUKCCW-ZJEXCSKESA-N,COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c21,0.0,0.00173629028723
5095,#5610,S,4-{[5-(cyclohexyloxy)[1*2*4]triazolo[1*5-a]pyrimidin-7-yl]amino}benzenesulfonamide,RPJIMTALCNCQLV-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1,0.0,0.00172101077624
6036,#6584,S,3-[(1r)-1-(2*6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1h-pyrazol-4-yl)pyridin-2-amine,KTEIFNKAUNYNJU-GFCCVEGCSA-N,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,0.0,0.00171133410186
487,#524,S,astemizole,GXDALQBWZGODGZ-UHFFFAOYSA-N,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0.0,0.00170221924782
4504,#4999,S,n-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1*2-dihydropyrrolo[1*2-b]pyridazin-3-yl]-1*1-dioxido-2h-1*2*4-benzothiadiazin-7-yl}methanesulfonamide,FTVCONULIKITPZ-UHFFFAOYSA-N,CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21,0.0,0.00169728917535
3248,#3582,S,4-(fluorophenyl)-1-cyclopropylmethyl-5-(2-amino-4-pyrimidinyl)imidazole,DFEYXQGDDCDXJK-UHFFFAOYSA-N,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1,0.0,0.00168760272209
5092,#5607,S,4-{[5-(cyclohexylmethoxy)[1*2*4]triazolo[1*5-a]pyrimidin-7-yl]amino}benzenesulfonamide,NMAZGYDYIYLSLJ-UHFFFAOYSA-N,NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1,0.0,0.0016820798628
5550,#6076,S,(1r)-n*6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1*2*3*4-tetrahydroisoquinoline-1-carboxamide,AYFCYVLVRYQGME-QGZVFWFLSA-N,COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO)cc1,0.0,0.00167983071879
3854,#4261,S,2-(3-chloro-6-{[2*2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-1-oxidopyridin-2-yl)-n-[1-(3-chlorophenyl)ethyl]acetamide,ISTCYDGUBPNUDF-CQSZACIVSA-N,C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c1cccc(Cl)c1,0.0,0.00167718576267
4496,#4991,S,(2r)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol,OSCWQKTUILTARV-MRXNPFEDSA-N,CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1,0.0,0.0016760827275
4116,#4571,S,gts-21,RPYWXZCFYPVCNQ-UHFFFAOYSA-N,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,0.0,0.00167402625084
5679,#6209,S,3-({2-[(4-{[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol,AMFGILNPFBVREA-UHFFFAOYSA-N,O=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,0.0,0.00166346644983
5184,#5703,S,1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2z)-5-(2-{[6-(1h-1*2*4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1*3-thiazol-2(3h)-ylidene]urea,KNTGXMNWVXZIMW-UHFFFAOYSA-N,Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4nc[nH]n4)ncn3)s2)c(C(F)(F)F)o1,0.0,0.001606817008
435,#469,S,voriconazole,BCEHBSKCWLPMDN-MGPLVRAMSA-N,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0.0,0.00159714359324
4365,#4858,S,(2r*4r)-n~1~-(4-chlorophenyl)-n~2~-[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]-4-methoxypyrrolidine-1*2-dicarboxamide,QQBKAVAGLMGMHI-WIYYLYMNSA-N,CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1,0.0,0.00157731713261
4964,#5472,S,n-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide,RDTDWGQDFJPTPD-UHFFFAOYSA-N,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,0.0,0.00156837177929
3742,#4142,S,(2r)-({4-[amino(imino)methyl]phenyl}amino){5-ethoxy-2-fluoro-3-[(3r)-tetrahydrofuran-3-yloxy]phenyl}aceticacid,PGYOHIAQCFZQDK-AUUYWEPGSA-N,CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1,0.0,0.00151509523857
5266,#5787,S,5-chloro-thiophene-2-carboxylic acid ((3s*4s)-1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide,ARAVOODWJJJNBY-IRXDYDNUSA-N,O=C(CN1C[C@H](O)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,0.0,0.00151450012345
6184,#6742,S,ponatinib,PHXJVRSECIGDHY-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,0.0,0.00151255668607
4158,#4617,S,silodosin,PNCPYILNMDWPEY-QGZVFWFLSA-N,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,0.0,0.00145827839151
4418,#4912,S,5-hydroxy-4-(7-methoxy-1*1-dioxido-2h-1*2*4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2h)-one,HTTWNUWLEOXVKB-UHFFFAOYSA-N,COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2,0.0,0.00145526253618
5194,#5713,S,n-(2-(((5-chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2h)-pyridinyl)benzamide,MIJGLXFQYBTIFY-UHFFFAOYSA-N,O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1,0.0,0.00145427964162
6004,#6548,S,({3-[1-(4-hydroxy-2-oxo-2h-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester,QUQQVMVIWCUYFV-KRWDZBQOSA-N,CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O,0.0,0.00144164287485
5075,#5589,S,(3r*4s)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2*4*5-trifluorophenyl)pyrrolidin-3-amine,OAWGQHXWGXOUKV-BEFAXECRSA-N,CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1,0.0,0.00143189763185
5322,#5846,S,n-(4-{[(3s)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-amine,BACSZMCLZIDTIO-IBGZPJMESA-N,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,0.0,0.00142610573675
4138,#4594,S,hcv-086,VBRUONUESYTIDA-UHFFFAOYSA-N,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12,0.0,0.00140527519397
5523,#6049,S,5-chloro-thiophene-2-carboxylic acid ((3s*4s)-4-fluoro- 1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-pyrrolidin-3-yl)-amide,SXIYSYYSKHUTQQ-RDJZCZTQSA-N,O=C(CN1C[C@H](F)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,0.0,0.00140313629527
5054,#5565,S,5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2*4-diamine,GYKIQIOWVKCVBP-UHFFFAOYSA-N,Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1,0.0,0.00139200617559
5263,#5784,S,5-chloro-n-[(3r)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide,IYGIXVNAMZPBDK-CQSZACIVSA-N,O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,0.0,0.00138747040182
4402,#4895,S,4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1h-pyrazol-5-yl)benzene-1*3-diol,BDFJIEMVNDLSTB-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1,0.0,0.00137035932858
546,#591,S,delavirdine,WHBIGIKBNXZKFE-UHFFFAOYSA-N,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,0.0,0.00136678421404
5806,#6339,S,(3r*4s)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2*4*5-trifluorophenyl)pyrrolidin-3-amine,IFKWHPAWYJARQJ-DYVFJYSZSA-N,COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1,0.0,0.00134962843731
4341,#4834,S,1-(4-fluorophenyl)-n-[3-fluoro-4-(1h-pyrrolo[2*3-b]pyridin-4-yloxy)phenyl]-2-oxo-1*2-dihydropyridine-3-carboxamide,OBSFXHDOLBYWRJ-UHFFFAOYSA-N,O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,0.0,0.00133300048765
5544,#6070,S,(3r*4r)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2*4*5-trifluorophenyl)piperidin-3-amine,GOBIXGZJSMAOFV-QRWLVFNGSA-N,CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1,0.0,0.00132433301769
455,#491,S,cisapride,DCSUBABJRXZOMT-IRLDBZIGSA-N,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,0.0,0.00130289176013
4524,#5021,S,n-(6*7*9*10*17*18*20*21-octahydrodibenzo[b*k][1*4*7*10*13*16]hexaoxacyclooctadecin-2-yl)acetamide,YHKGWOJTUMJPNW-UHFFFAOYSA-N,CC(=O)Nc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2,0.0,0.00130002910737
6287,#6850,S,suvorexant,JYTNQNCOQXFQPK-MRXNPFEDSA-N,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,0.0,0.00129058328457
833,#895,S,glyburide,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,0.00126736087259
4077,#4512,S,vandetanib,UHTHHESEBZOYNR-UHFFFAOYSA-N,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,0.0,0.00124266825151
3013,#3318,S,vanoxerine,NAUWTFJOPJWYOT-UHFFFAOYSA-N,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,0.0,0.00123650615569
6192,#6750,S,trametinib,LIRYPHYGHXZJBZ-UHFFFAOYSA-N,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,0.0,0.00123102532234
5152,#5668,S,(2s)-1-[4-({6-[(2*6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol,ZVSBKYYVBCKDBO-HNNXBMFYSA-N,CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1,0.0,0.00122372503392
5237,#5757,S,2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7h-pyrrolo[2*3-d]pyrimidin-4-yl]amino}benzamide,VGYXXQRDIVRILX-UHFFFAOYSA-N,COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,0.0,0.00121747120284
5323,#5847,S,2-butoxy-9-(2*6-difluorobenzyl)-n-(2-morpholin-4-ylethyl)-9h-purin-6-amine,UGZWPZWADDDTRN-UHFFFAOYSA-N,CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1,0.0,0.00117688882165
4846,#5347,S,4-[(1s)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1h-imidazol-2-amine,RFLOFHKRBGKCOB-AWEZNQCLSA-N,COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F,0.0,0.00116953707766
3614,#4000,S,zk-805623,ZXIHYCYAQUQHSG-UHFFFAOYSA-N,Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F,0.0,0.00116603355855
324,#346,S,prazosin,IENZQIKPVFGBNW-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0.0,0.00116239988711
1153,#1242,S,almitrine,OBDOVFRMEYHSQB-UHFFFAOYSA-N,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,0.0,0.00115160853602
5096,#5611,S,methyl 1-(4-{[(2*4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate,NYNAFINLHQEHKU-UHFFFAOYSA-N,COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1,0.0,0.00114698789548
5163,#5681,S,methyl 1-(4-{[(2*4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate,UKCFUFHREWUXJJ-UHFFFAOYSA-N,COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1,0.0,0.00114698789548
194,#209,S,gefitinib,XGALLCVXEZPNRQ-UHFFFAOYSA-N,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,0.0,0.00110976037104
5186,#5705,S,4-{[4-(1-cyclopropyl-2-methyl-1h-imidazol-5-yl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide,MZWCVBFANHIPTJ-UHFFFAOYSA-N,CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1,0.0,0.00109005079139
3778,#4180,S,4-(2-hydroxybenzylamino)-n-(3-(4-fluorophenoxy)phenyl)piperidine-1-sulfonamide,JHHBGNIRSUTQAS-UHFFFAOYSA-N,O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC(NCc2ccccc2O)CC1,0.0,0.00107855163515
4553,#5050,S,(2s)-6-(2*4-diamino-6-ethylpyrimidin-5-yl)-2-(3*5-difluorophenyl)-4-(3-methoxypropyl)-2h-1*4-benzoxazin-3(4h)-one,KHZQOXQOUCGGGA-NRFANRHFSA-N,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2,0.0,0.00106580613647
5753,#6284,S,5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2*4*6(1h*3h*5h)-trione,XRSYNYGEEYTXJV-UHFFFAOYSA-N,CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O,0.0,0.00102853029966
4768,#5268,S,n-(cyclopropylmethyl)-4-(methyloxy)-3-({5-[3-(3-pyridinyl)phenyl]-1*3-oxazol-2-yl}amino)benzenesulfonamide,KRGKAARWVPUWSY-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1,0.0,0.0010208095191
4115,#4570,S,apremilast,IMOZEMNVLZVGJZ-QGZVFWFLSA-N,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,0.0,0.000960174424108
4674,#5173,S,5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-n-methyl-1-benzofuran-3-carboxamide,WTDWVLJJJOTABN-UHFFFAOYSA-N,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,0.0,0.000922510167584
5716,#6247,S,n-cyclopropyl-3-{[1-(2*4-difluorophenyl)-7-methyl-6-oxo-6*7-dihydro-1h-pyrazolo[3*4-b]pyridin-4-yl]amino}-4-methylbenzamide,WMEYCLAVMZKZCS-UHFFFAOYSA-N,Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F,0.0,0.000918894656934
5003,#5513,S,n-[1-(aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-n~2~-[(1s)-2*2*2-trifluoro-1-(4-hydroxyphenyl)ethyl]-l-alaninamide,DWWVPKCSDHDILN-OALUTQOASA-N,NCC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2)N[C@@H](c2ccc(O)cc2)C(F)(F)F)CC1,0.0,0.000878751277924
1534,#1649,S,4-[5-(trans-4-aminocyclohexylamino)-3-isopropylpyrazolo[1*5-a]pyrimidin-7-ylamino]-n*n-dimethylbenzenesulfonamide,MDIWBYRNTPTYQI-QAQDUYKDSA-N,CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12,0.0,0.000756122230086
6172,#6727,S,cabozantinib,ONIQOQHATWINJY-UHFFFAOYSA-N,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,0.0,0.000753067492042
5352,#5876,S,9-cyclopentyl-6-[2-(3-imidazol-1-yl-propoxy)-phenylamino]-9h-purine-2-carbonitrile,JJNKDTWKWYLERH-UHFFFAOYSA-N,N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1,0.0,0.000615934026428
5231,#5751,S,n~2~-1*3-benzoxazol-2-yl-3-cyclohexyl-n-{2-[(4-methoxyphenyl)amino]ethyl}-l-alaninamide,VFNWTXUFNNOQHD-QFIPXVFZSA-N,COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1,0.0,0.000601358304266