SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
| 1
|
RYJXBGGBZJGVQF-UHFFFAOYSA-N
|
O=C(NCC1CCCN1)c1ccccc1
|
CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 1
|
SZEAUPPGLDXGJG-UHFFFAOYSA-N
|
O=C(NCC1CCCN1)c1ccccc1
|
CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
| 1
|
GUJRSXAPGDDABA-UHFFFAOYSA-N
|
O=C(NCC1CCCN1)c1ccccc1
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
| 0
|
FNYLWPVRPXGIIP-UHFFFAOYSA-N
|
c1ccc(-c2cnc3ncncc3n2)cc1
|
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(I)s3)CC2)C1=O
| 1
|
OCYJIRWOCJHHTJ-UHFFFAOYSA-N
|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccs1
|
CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
| 0
|
BJRXFVVSVWUGSV-NDEPHWFRSA-N
|
O=C(Cc1ccccn1)NCCOc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccccc1
|
CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
| 0
|
BJRXFVVSVWUGSV-UHFFFAOYSA-N
|
O=C(Cc1ccccn1)NCCOc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccccc1
|
C1=Cc2cccc(OCC3CNCCO3)c2C1
| 1
|
MADRVGBADLFHMO-UHFFFAOYSA-N
|
C1=Cc2cccc(OCC3CNCCO3)c2C1
|
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
| 0
|
GPKJTRJOBQGKQK-UHFFFAOYSA-N
|
c1ccc2nc3ccccc3cc2c1
|
Nc1ccc2cc3ccc(N)cc3nc2c1
| 0
|
WDVSHHCDHLJJJR-UHFFFAOYSA-N
|
c1ccc2nc3ccccc3cc2c1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CN3CCC(=N)N3CCO)CSC12)c1csc(N)n1
| 0
|
LYNREOFXCJUDDP-UHFFFAOYSA-N
|
N=C1CCN(CC2=CN3C(=O)C(NC(=O)C(=N)c4cscn4)C3SC2)N1
|
c1ccc2c(c1)[nH]c1cnccc12
| 1
|
AIFRHYZBTHREPW-UHFFFAOYSA-N
|
c1ccc2c(c1)[nH]c1cnccc12
|
Cc1nccc2c1[nH]c1ccccc12
| 1
|
PSFDQSOCUJVVGF-UHFFFAOYSA-N
|
c1ccc2c(c1)[nH]c1cnccc12
|
OC1COC2C(O)COC12
| 0
|
KLDXJTOLSGUMSJ-UHFFFAOYSA-N
|
C1CC2OCCC2O1
|
Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21
| 1
|
XBPSQTPLLIVDEH-AREMUKBSSA-N
|
c1cc(CN[C@@H]2CCc3ccccc32)cc(-c2n[nH]c3nc(NCCCN4CCCC4)ncc23)c1
|
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@@]4(C)[C@H]3C(=O)C[C@]21C
| 1
|
RACDDTQBAFEERP-WZAQZPSJSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=CC4(C)[C@H]3C(=O)CC21C
| 1
|
RACDDTQBAFEERP-NDAPIFIVSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
CC12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)CC2(C)[C@H]1CCC2(O)C(=O)CO
| 1
|
XOFYZVNMUHMLCC-KOLKWYBPSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
CC12C=CC(=O)C=C1[C@@H](Cl)C[C@@H]1[C@@H]2C(=O)CC2(C)[C@H]1CCC2(O)C(=O)CO
| 1
|
NPSLCOWKFFNQKK-DSCQQFFWSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(=O)CC2(C)C1(O)C(=O)CO
| 1
|
PIDANAQULIKBQS-SRHBSKKNSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
| 0
|
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC2(O)C(=O)CO
| 0
|
XOFYZVNMUHMLCC-CDBGVDQESA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
| 1
|
RACDDTQBAFEERP-PLTZVPCUSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
| 1
|
PIDANAQULIKBQS-RNUIGHNZSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@@]12C=CC(=O)C=C1[C@@H](Cl)C[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
NPSLCOWKFFNQKK-IIVRNKSNSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
XOFYZVNMUHMLCC-LNIVGLRQSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC(=O)[C@H]21
|
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
| 0
|
KJFMBFZCATUALV-UHFFFAOYSA-N
|
O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21
|
COc1ccc(-n2nc(C)cc2C)cc1CNC1CCCNC1c1ccccc1
| 1
|
WDJYRYLRDONKNL-UHFFFAOYSA-N
|
c1ccc(C2NCCCC2NCc2cccc(-n3cccn3)c2)cc1
|
CC1(C)SSC(C)(C)[C@@H](NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
| 0
|
MCMMCRYPQBNCPH-BRLSKQCNSA-N
|
O=C1CNC(=O)[C@H](NC(=O)CCc2ccccc2)CSSCCNC(=O)C(Cc2ccccc2)N1
|
Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1
| 0
|
DWMREKMVXIFPFM-ACCUITESSA-N
|
O=C1/C(=C/Nc2nccs2)NS(=O)(=O)c2ccccc21
|
CCOc1ccccc1OCC1COCCN1
| 1
|
FFQISINOROBCAL-UHFFFAOYSA-N
|
c1ccc(OCC2COCCN2)cc1
|
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
| 1
|
CNBGNNVCVSKAQZ-UHFFFAOYSA-N
|
c1ccc(Cn2ncc3ccccc32)cc1
|
COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4cccnc4)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341
| 1
|
GTGRMWCOZHEYRL-IVNGCCEPSA-N
|
O=C(O[C@@H]1CC[C@@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5)c1cccnc1
|
Cc1ccc(SC(C)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1
| 1
|
PJSROWFCMNYIRV-UHFFFAOYSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
Cc1ccc(SC(C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1
| 0
|
RWHRXKBPIWDBTP-UHFFFAOYSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
Cc1ccc(SC(C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1
| 0
|
DINBGHBNIZUVHO-UHFFFAOYSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
Cc1ccc(S[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1
| 0
|
DINBGHBNIZUVHO-CYBMUJFWSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
Cc1ccc(S[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1
| 1
|
PJSROWFCMNYIRV-ZDUSSCGKSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1
| 0
|
RWHRXKBPIWDBTP-AWEZNQCLSA-N
|
O=C(CSc1ccccc1)NCc1nc(-c2ccccc2)no1
|
O=c1[nH]c(O)cc[n+]1C1CC(F)C(CO)O1
| 1
|
BKIUEHLYJFLWPK-UHFFFAOYSA-O
|
O=c1[nH]ccc[n+]1C1CCCO1
|
Cc1c[n+](C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1O
| 1
|
GRNUVTSRBRIYIO-UHFFFAOYSA-P
|
O=c1[nH]ccc[n+]1C1CCCO1
|
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
RKWHWFONKJEUEF-GQUPQBGVSA-O
|
c1ccc(-c2[o+]c3ccccc3cc2O[C@H]2CCCCO2)cc1
|
Nc1ncc(C(=NOC2CCNC2=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CN4C=CCC=C4)CSC23)s1
| 0
|
LCTNQHSWNZSGRP-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2C=C(CN3C=CCC=C3)CSC12)C(=NOC1CCNC1=O)c1cncs1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1ccco1
| 0
|
YBHZVPYSEUQIII-MEEXTDJPSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1
| 0
|
JFPVXVDWJQMJEE-SFOLUKAXSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1
| 0
|
KEJCWVGMRLCZQQ-BFGINEHDSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1ccco1
| 0
|
YBHZVPYSEUQIII-YQXQAORJSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@@H]12)c1ccco1
| 0
|
MGYPWVCKENORQX-LSGFGCDGSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1
| 0
|
JFPVXVDWJQMJEE-DAKMQRHMSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1
| 0
|
KEJCWVGMRLCZQQ-NPYUUTEBSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CCS[C@@H]12)c1ccco1
|
CNC(=O)O[C@H]1OC(=O)[C@@]2(C)[C@@H]1[C@H]1C=C[C@@H]2C1
| 1
|
MXOODDWXGVXURP-HRYDXZTJSA-N
|
O=C1OC[C@@H]2C1[C@@H]1C=C[C@H]2C1
|
CO/N=C(/C#N)[C@@H]1CN2CCC1CC2
| 1
|
IQWCBYSUUOFOMF-IHHQEMEHSA-N
|
C1CN2CCC1CC2
|
CON=C(C#N)C1CN2CCC1CC2
| 1
|
IQWCBYSUUOFOMF-UHFFFAOYSA-N
|
C1CN2CCC1CC2
|
CO/N=C(/C#N)[C@H]1CN2CCC1CC2
| 1
|
IQWCBYSUUOFOMF-ZJVCQKQLSA-N
|
C1CN2CCC1CC2
|
CO/N=C(\C#N)[C@H]1CN2CCC1CC2
| 1
|
IQWCBYSUUOFOMF-QTLFRQQHSA-N
|
C1CN2CCC1CC2
|
C/C=C(\C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
| 0
|
VDJHFHXMUKFKET-KPKJPENVSA-N
|
O=C1C2C=CCC3CC=CC13CCC1CC12
|
c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
| 0
|
QVSXOXCYXPQXMF-UHFFFAOYSA-N
|
c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
| 0
|
XQYZDYMELSJDRZ-UHFFFAOYSA-N
|
c1ccc(Cc2nccc3ccccc23)cc1
|
Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
| 0
|
VWFCHDSQECPREK-UHFFFAOYSA-N
|
O=c1nccc[nH]1
|
Nc1[nH]c(=O)ncc1F
| 1
|
XRECTZIEBJDKEO-UHFFFAOYSA-N
|
O=c1nccc[nH]1
|
Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1
| 0
|
VWFCHDSQECPREK-LURJTMIESA-N
|
O=c1nccc[nH]1
|
CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]341
| 1
|
GVGLGOZIDCSQPN-ZWRCPRFYSA-N
|
C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@H](C1)O5
|
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5
| 1
|
BQJCRHHNABKAKU-JLMLFYDOSA-N
|
C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@H](C1)O5
|
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]341
| 1
|
OROGSEYTTFOCAN-TZFWXBFWSA-N
|
C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@H](C1)O5
|
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]341
| 1
|
HKOIXWVRNLGFOR-NAPKDEGZSA-N
|
C1=C[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@H](C1)O5
|
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 1
|
HGEYJZMMUGWEOT-UHFFFAOYSA-N
|
C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1
|
CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 1
|
ACXQCFGTCOWPAQ-UHFFFAOYSA-N
|
C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1
|
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 0
|
AFSOIHMEOKEZJF-UHFFFAOYSA-N
|
C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1
|
Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1
| 1
|
WBFVWQJVMMIQFI-UHFFFAOYSA-N
|
c1ccc(N2CCN(CCc3cn[nH]c3)CC2)cc1
|
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 1
|
DKYWVDODHFEZIM-NSHDSACASA-N
|
O=C(c1ccccc1)c1ccccc1
|
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
| 0
|
MIQPIUSUKVNLNT-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
C[C@@H](CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F
| 1
|
JHGHHEGZWJNCAF-AWEZNQCLSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
| 1
|
RCPMGOCZIHMTRD-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1
| 1
|
QJPROCZAUFTKEV-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
| 1
|
BYWMOMBWRFUAMC-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1
| 1
|
LTKOVYBBGBGKTA-SFHVURJKSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.O
| 1
|
KZEVFNKHTIQLJK-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F
| 1
|
JHGHHEGZWJNCAF-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CNC(=O)C(N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1
| 1
|
LTKOVYBBGBGKTA-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 1
|
DKYWVDODHFEZIM-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CN(C(=O)CNC(=O)[C@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1
| 1
|
LTKOVYBBGBGKTA-GOSISDBHSA-N
|
O=C(c1ccccc1)c1ccccc1
|
C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 1
|
DKYWVDODHFEZIM-LLVKDONJSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| 0
|
YMTINGFKWWXKFG-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
| 0
|
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1
|
CC1(C)NC(=O)C(/C=C/c2ccccc2)O1
| 1
|
VEZXEOWXHFHYHC-CMDGGOBGSA-N
|
O=C1NCOC1/C=C/c1ccccc1
|
NCCc1cc[nH]n1
| 0
|
JXDFEQONERDKSS-UHFFFAOYSA-N
|
c1cn[nH]c1
|
Cc1cn[nH]c1
| 0
|
RIKMMFOAQPJVMX-UHFFFAOYSA-N
|
c1cn[nH]c1
|
CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C
| 1
|
LSWBQIAZNGURQV-URCPRUGQSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5OCO[C@H]5C[C@@H]43)C2CC1
|
COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1F
| 1
|
VNBRKGDHGYREED-UHFFFAOYSA-N
|
c1ccc(CNc2ccnc(-c3ccccn3)n2)cc1
|
CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
| 0
|
IPVQLZZIHOAWMC-UHFFFAOYSA-N
|
C1CCC2NCCC2C1
|
CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O
| 0
|
ODAIHABQVKJNIY-UHFFFAOYSA-N
|
C1CCC2NCCC2C1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1
| 0
|
DUSOHVGDHONLKB-UHFFFAOYSA-O
|
N=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12)c1cscn1
|
CC(C)(O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O
| 0
|
ORFOPKXBNMVMKC-LGJNPRDNSA-O
|
N=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12)c1cscn1
|
CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O
| 1
|
ORFOPKXBNMVMKC-UHFFFAOYSA-O
|
N=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12)c1cscn1
|
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1
| 0
|
PWAUCHMQEXVFJR-JIUDAOPXSA-N
|
O=C(N[C@@H](C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12)c1ccccc1)c1c[nH]ccc1=O
|
O=C1CCC(C(=O)NC2CC2c2ccccc2)N1
| 1
|
UGSLDMJXBQKDCT-UHFFFAOYSA-N
|
O=C1CCC(C(=O)NC2CC2c2ccccc2)N1
|
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
| 1
|
GRTOGORTSDXSFK-UHFFFAOYSA-N
|
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1
|
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
| 1
|
HYXITZLLTYIPOF-UHFFFAOYSA-N
|
O=C1C(=O)c2c(ccc3c2CCCC3)-c2occc21
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
| 0
|
BHXLLRXDAYEMPP-SBGRAJFYSA-O
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1cscn1
|
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
| 0
|
BHXLLRXDAYEMPP-AKZFGVKSSA-N
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1cscn1
|
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