SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2
| 1
|
OYKONKGGKFFMDV-UHFFFAOYSA-N
|
c1nc(-c2cn3c4c(cnc3n2)CCCC4)no1
|
C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
| 1
|
YQNRVGJCPCNMKT-LFVJCYFKSA-N
|
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1
|
C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O
| 0
|
YVADNIWEULZYRQ-MFKUBSTISA-N
|
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1
|
O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12
| 1
|
YYGANUVABKDFDW-UHFFFAOYSA-N
|
O=C1NC(=O)C2(c3ccccc3)CC12
|
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
| 1
|
FGXWKSZFVQUSTL-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
|
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
| 1
|
GGCSSNBKKAUURC-UHFFFAOYSA-N
|
c1ccc(NC2CCN(CCc3cccs3)CC2)cc1
|
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
| 0
|
ULFRLSNUDGIQQP-UHFFFAOYSA-N
|
c1ncn(Cc2ccc3[nH]ccc3c2)n1
|
C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5
| 1
|
WJBLNOPPDWQMCH-LLUDDFSJSA-N
|
C=C1CCC2[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@@H]1O5
|
N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
| 1
|
WVPSKSLAZQPAKQ-CDMJZVDBSA-N
|
O=c1ccn(-c2ccccc2)c2nc(N3C[C@H]4C[C@H]4C3)ccc12
|
NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
| 1
|
WVPSKSLAZQPAKQ-SOSAQKQKSA-N
|
O=c1ccn(-c2ccccc2)c2nc(N3C[C@H]4C[C@H]4C3)ccc12
|
CC1=CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
| 1
|
CUFWYVOFDYVCPM-GGNLRSJOSA-N
|
C1=C[C@@H]2Oc3cccc4c3[C@@]23CCN[C@H](C4)[C@@H]3C1
|
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(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
|
MQTOSJVFKKJCRP-OHJWJPDZSA-N
|
O=C1C[C@@H](O[C@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCCCNCCCCO1
|
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
|
MQTOSJVFKKJCRP-BICOPXKESA-N
|
O=C1C[C@@H](O[C@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCCCNCCCCO1
|
Clc1ccc2nsnc2c1NC1=NCCN1
| 1
|
XFYDIVBRZNQMJC-UHFFFAOYSA-N
|
c1cc(NC2=NCCN2)c2nsnc2c1
|
CCOC(=O)NNc1ccc(N(CC(C)O)C(C)C)nn1
| 0
|
HIBVSSCXCTVVSR-UHFFFAOYSA-N
|
c1ccnnc1
|
CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
| 0
|
QLTVVOATEHFXLT-UHFFFAOYSA-N
|
c1ccnnc1
|
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
| 0
|
JLGKQTAYUIMGRK-UHFFFAOYSA-N
|
c1ccc(C(Cn2ccnc2)OCc2csc3ccccc23)cc1
|
Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21
| 1
|
ZOSHXIXUCKESEG-UHFFFAOYSA-N
|
c1ccc(C2=NCc3nnc(C4CCCCC4)n3-c3sccc32)cc1
|
CON=C(C(C)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1
| 0
|
WAAWPTOBUYNHCP-UHFFFAOYSA-N
|
N=C(C=NC1C(=O)N2C=CCSC12)c1cscn1
|
N=C(N=O)c1[nH][nH]c2ccccc2n(Cc2ccccc2)c1O
| 1
|
QILQFILVKAOEAQ-UHFFFAOYSA-N
|
c1ccc(Cn2cc[nH][nH]c3ccccc32)cc1
|
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
| 1
|
JJCFRYNCJDLXIK-UHFFFAOYSA-N
|
C1=Cc2ccccc2C(=C2CCNCC2)c2ccccc21
|
CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1
| 1
|
JTVAVCUEZQNBKG-UHFFFAOYSA-N
|
C1=CC(Nc2cccc(-c3ccccn3)c2)N=C1
|
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
| 0
|
HTQMVQVXFRQIKW-UHFFFAOYSA-N
|
c1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3cnc4ccccc43)cc2)c1
|
O=C(O[C@@H]1CN2CCC1CC2)c1ccccc1
| 1
|
AHKAOMZZTQULDS-CYBMUJFWSA-N
|
O=C(O[C@@H]1CN2CCC1CC2)c1ccccc1
|
O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
| 1
|
DJBNUMBKLMJRSA-NSHDSACASA-N
|
O=C(NC[C@@H]1CCCCN1)c1ccccc1
|
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C
| 0
|
VKHAHZOOUSRJNA-UHFFFAOYSA-N
|
O=C1C=C2CCC3C(=C2CC1)C(c1ccccc1)CC1CCCC13
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C\1C
| 1
|
HKVAMNSJSFKALM-CNPAPGRKSA-N
|
O=C1CCC=CCC(=O)C[C@@H](CCC2CCCCC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C2CCC[C@@H](CC/C=C/C=C\C=C\CCC1)O2
|
C1=NC(CC2=Cc3ccccc3CC2)CN1
| 1
|
WNPGIHKSPQIODH-UHFFFAOYSA-N
|
C1=NC(CC2=Cc3ccccc3CC2)CN1
|
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
| 0
|
YWXYYJSYQOXTPL-SLPGGIOYSA-N
|
C1C[C@H]2OCC[C@H]2O1
|
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
| 0
|
MOYKHGMNXAOIAT-JGWLITMVSA-N
|
C1C[C@H]2OCC[C@H]2O1
|
CCc1nccn1CCC(=O)N[C@@H](c1ccccn1)C1CC(O)C1
| 1
|
JTTXMVFUNVPRLW-WTNGLUPJSA-N
|
O=C(CCn1ccnc1)N[C@@H](c1ccccn1)C1CCC1
|
CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@H](O)C1)c1ccccc1
| 1
|
JHLHNYVMZCADTC-DQEYMECFSA-N
|
O=C(N[C@@H](CN1CCCC1)c1ccccc1)C(c1ccccc1)c1ccccc1
|
CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1
| 1
|
JHLHNYVMZCADTC-RPBOFIJWSA-N
|
O=C(N[C@@H](CN1CCCC1)c1ccccc1)C(c1ccccc1)c1ccccc1
|
COc1cc2c(cc1CN[C@H]1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2
| 1
|
LIVAIIMPQYHZOR-OVVYKXRDSA-N
|
c1ccc(C(c2ccccc2)C2[C@@H](NCc3ccc4c(c3)NCC4)C3CCN2C3)cc1
|
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| 1
|
ZWDPMBMJMPIWMJ-ZJFMJSQQSA-N
|
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)O[C@@H]1C=C2CC(=O)C3CC[C@H]4OCC4[C@H]3[C@@H](OC(=O)c3ccccc3)C(C2)C1
|
CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O
| 1
|
MCMMCRYPQBNCPH-UHFFFAOYSA-N
|
O=C(CCc1ccccc1)NC1CSSCCNC(=O)C(Cc2ccccc2)NC(=O)CNC1=O
|
C[C@@H](Cc1ccccc1)[N+](C)([O-])Cc1ccccc1
| 1
|
LXPCOISGJFXEJE-BUSXIPJBSA-N
|
c1ccc(CC[NH2+]Cc2ccccc2)cc1
|
CC(Cc1ccccc1)[N+](C)([O-])Cc1ccccc1
| 1
|
LXPCOISGJFXEJE-UHFFFAOYSA-N
|
c1ccc(CC[NH2+]Cc2ccccc2)cc1
|
C[C@@H](Cc1ccccc1)[N@@+](C)([O-])Cc1ccccc1
| 1
|
LXPCOISGJFXEJE-YJBOKZPZSA-N
|
c1ccc(CC[NH2+]Cc2ccccc2)cc1
|
CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
| 1
|
KYHFRCPLIGODFH-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1ccccc1-n1cncn1
|
CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C
| 1
|
DTEKTGDVSARYDS-UHFFFAOYSA-N
|
O=C1CNc2nc(Nc3ccccc3)ncc2N1
|
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
| 0
|
NJCJBUHJQLFDSW-UHFFFAOYSA-N
|
O=c1ccn2c3c(c(N4CCNCC4)ccc13)SCC2
|
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
| 1
|
BLPUOQGPBJPXRL-FNORWQNLSA-N
|
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
|
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O
| 0
|
LUYXWZOOMKBUMB-ONJZCGHCSA-N
|
O=C1C=CC2C(=O)c3cc4ccccc4cc3C[C@H]2C1
|
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O
| 0
|
LUYXWZOOMKBUMB-IEBOFQNGSA-N
|
O=C1C=CC2C(=O)c3cc4ccccc4cc3C[C@H]2C1
|
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
| 1
|
WBGKWQHBNHJJPZ-BTIDDIPGSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@H]2CCC2C3OCO[C@H]3C[C@@H]21
|
CCC[C@H]1O[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
| 1
|
VOVIALXJUBGFJZ-VXCZFDRISA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@H]2CCC2C3OCO[C@H]3C[C@@H]21
|
C/C=C\[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C
| 1
|
LZHLAFIPUJPCBN-DXIIUXENSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5(C(=O)COC(=O)c6ccncc6)CCC43OCO5)C2CC1
|
C/C=C/[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C
| 1
|
LZHLAFIPUJPCBN-ALCIJUDVSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5(C(=O)COC(=O)c6ccncc6)CCC43OCO5)C2CC1
|
CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O
| 0
|
MYEJFUXQJGHEQK-OWBILYANSA-N
|
O=c1ccc([C@H]2CCC3C2CC[C@@H]2C4CC[C@H](OC5CCCCO5)C=C4CC[C@@H]32)co1
|
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-LQRVFNPKSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1[C@H]3CCCC3CC(=O)[C@@H]21
|
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
|
VXFJYXUZANRPDJ-WTNASJBWSA-N
|
O=C(CNCCCc1ccccc1)N1CC[C@H]2CCCC[C@@H]21
|
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
| 0
|
ALLWOAVDORUJLA-UHFFFAOYSA-N
|
O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1
|
CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 0
|
IAVUPMFITXYVAF-UHFFFAOYSA-N
|
O=S1(=O)CCCc2ccsc21
|
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 0
|
IAVUPMFITXYVAF-XPUUQOCRSA-N
|
O=S1(=O)CCCc2ccsc21
|
CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
| 0
|
ZCIGNRJZKPOIKD-UHFFFAOYSA-N
|
O=C(NCc1cscn1)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
|
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
| 0
|
PTXGHCGBYMQQIG-UHFFFAOYSA-N
|
O=C(CCCNC(=O)c1ccccc1)OCCCN1CCN(CCOC(=O)Cc2cn(C(=O)c3ccccc3)c3ccccc23)CC1
|
Clc1ccc([C@H]2[C@H]3CC[C@@H](C3)[C@@]23CCC(N2CCOCC2)=N3)cc1
| 1
|
KIYTZWUWLDEAMW-FVCZOJIISA-N
|
c1ccc([C@H]2[C@H]3CC[C@@H](C3)[C@@]23CCC(N2CCOCC2)=N3)cc1
|
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
| 1
|
WINHZLLDWRZWRT-ATVHPVEESA-N
|
O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
|
Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
| 1
|
WUWDLXZGHZSWQZ-WQLSENKSSA-N
|
O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
|
Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)[C@@H](C)N)c1
| 1
|
CLCIJGHLOGXLMK-KBKXWFDOSA-N
|
O=C([C@@H](Cc1ccccc1)N1CCCC1=O)N1CCN(c2ccccc2)CC1
|
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O
| 1
|
QOFQTBTZCJVITI-UHFFFAOYSA-N
|
O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O
|
CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
| 0
|
OTGJPAOGHQFBMI-UHFFFAOYSA-N
|
O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O
|
CN(C)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
| 1
|
CDSJTPFTORKEDK-UHFFFAOYSA-N
|
O=C(Nc1cccc(-c2cccs2)c1)c1ccccc1
|
CC(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
| 1
|
DXGWCIGBBHHHST-UHFFFAOYSA-N
|
O=C(Nc1cccc(-c2cccs2)c1)c1ccccc1
|
CC1C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
WZPBZJONDBGPKJ-IUXPMGMMSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
UIMOJFJSJSIGLV-IDUWFGFVSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)C1C)c1csc(N)n1
| 0
|
QPWVHJDIDXILDG-HMAPJEAMSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-SXGWCWSVSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CC1C(NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
WZPBZJONDBGPKJ-CAOOACKPSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
NC(=O)OCC1C(NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
UIMOJFJSJSIGLV-REZTVBANSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@H]1C)c1csc(N)n1
| 0
|
QPWVHJDIDXILDG-AXMWXIPOSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-CXUHLZMHSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CC1(C)C(NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
| 0
|
VAMSVIZLXJOLHZ-APSNUPSMSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-XERFEERDSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
WZPBZJONDBGPKJ-UHFFFAOYSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
UIMOJFJSJSIGLV-UHFFFAOYSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CON=C(C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)C1C)c1csc(N)n1
| 0
|
QPWVHJDIDXILDG-UHFFFAOYSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CON=C(C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-UHFFFAOYSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-CFMNFUBOSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
CC1(C)C(NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
| 0
|
VAMSVIZLXJOLHZ-FRKPEAEDSA-N
|
N=C(C(=O)NC1CNC1=O)c1cscn1
|
O=C(CN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1
| 1
|
FAHGZANUNVVDFL-HYBUGGRVSA-N
|
O=C(CN1CC[C@H](c2ccccc2)[C@@H](COc2ccc3c(c2)OCO3)C1)c1ccccc1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
| 0
|
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
|
O=C(OCCNCCC(c1ccccc1)c1ccccc1)C1=CNC=CC1c1ccccc1
|
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)NCC[C@@]341
| 1
|
HKOIXWVRNLGFOR-OIPARRNGSA-N
|
C1=C[C@@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H](C1)O5
|
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
| 0
|
JOHZPMXAZQZXHR-UHFFFAOYSA-N
|
O=c1cc[nH]c2nc(N3CCNCC3)ncc12
|
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2C1CN1CCCC1
| 1
|
GEMQOTQZNVHANG-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)N1CCn2ncnc2C1CN1CCCC1
|
c1ccc2c(c1)CCN1CCNC[C@H]21
| 1
|
SCVCXWHEHAKJCG-GFCCVEGCSA-N
|
c1ccc2c(c1)CCN1CCNC[C@H]21
|
C[C@]12C[C@H](O)[C@@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
YTJIBEDMAQUYSZ-DZODBLRUSA-N
|
O=C1C=CC2C(=C1)C=C[C@H]1[C@H]3CCCC3CC[C@@H]21
|
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(O)cc4)C3SC2)s1
| 0
|
SBUCDZYLTRYMFG-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nncs3)CSC12
|
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccccc4)C3SC2)s1
| 0
|
VDFFPBOAOLQAJV-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nncs3)CSC12
|
C[C@@H](Cc1ccccc1)N[C@H](C#N)c1ccccc1
| 1
|
NFHVTCJKAHYEQN-WMLDXEAASA-N
|
c1ccc(CCNCc2ccccc2)cc1
|
C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
| 1
|
YXKTVDFXDRQTKV-HNNXBMFYSA-N
|
c1ccc(CCNCc2ccccc2)cc1
|
CC(Cc1ccccc1)NC(C#N)c1ccccc1
| 1
|
NFHVTCJKAHYEQN-UHFFFAOYSA-N
|
c1ccc(CCNCc2ccccc2)cc1
|
CC(Cc1ccccc1)N(C)Cc1ccccc1
| 1
|
YXKTVDFXDRQTKV-UHFFFAOYSA-N
|
c1ccc(CCNCc2ccccc2)cc1
|
C[C@@H](Cc1ccccc1)N[C@@H](C#N)c1ccccc1
| 1
|
NFHVTCJKAHYEQN-YOEHRIQHSA-N
|
c1ccc(CCNCc2ccccc2)cc1
|
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(=NC(=O)C(NOC)c3csc(N)n3)C2SC1
| 1
|
MMKUYFKGNQTEGE-UHFFFAOYSA-N
|
O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12
|
C=CC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOCC(=O)O)c3csc(N)n3)C2SC1
| 0
|
FACRSCOHUPSUMI-UHFFFAOYSA-N
|
O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12
|
CCCC(C(=O)N=C1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1csc(N)n1
| 0
|
CHISSPYZBATFJC-UHFFFAOYSA-N
|
O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12
|
COCC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOC)c3csc(N)n3)C2SC1
| 0
|
FABCMJIZWLKMHL-UHFFFAOYSA-N
|
O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12
|
Nc1nc(C(CCC(=O)O)C(=O)N=C2C(=O)N3C(C(=O)O)=CCSC23)cs1
| 0
|
LLLXKOHOTQDYHM-UHFFFAOYSA-N
|
O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12
|
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