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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