SMILES
string | Y
int64 |
|---|---|
CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12.Cl
| 0
|
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1nonc1C
| 1
|
COc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1OC.Cl
| 0
|
C[n+]1cccc(CNC(=O)/C=N/O)c1.[I-]
| 0
|
COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
| 1
|
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
| 1
|
COc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
| 1
|
O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1
| 1
|
CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc21
| 1
|
Cn1nnc(NC(=O)c2ccco2)n1
| 0
|
CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C
| 0
|
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C
| 0
|
Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1
| 1
|
COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N
| 0
|
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1
| 1
|
Cn1c[n+](C)cc1/C=N/O.[I-]
| 0
|
Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
| 1
|
CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1
| 1
|
COc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
| 1
|
COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
| 1
|
NC(=O)/C(=N\O)c1ccccc1
| 0
|
CCn1c(SCC(=O)N2CCOCC2)nc2oc3c(Cl)cc(Cl)cc3c(=O)c2c1=O
| 1
|
CN(C)C(=O)COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O
| 0
|
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
| 0
|
COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
| 1
|
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
| 1
|
N#CNC1=NCN(CCc2ccccc2)CN1
| 0
|
CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
| 1
|
CCCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21
| 0
|
CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
| 0
|
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccncc1
| 0
|
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1
| 1
|
CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
| 1
|
Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1
| 0
|
COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21
| 1
|
CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1
| 0
|
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1
| 0
|
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1
| 1
|
CCOC(=O)/C(C(N)=NCCCO)=C(\O)OCC
| 0
|
O=C1COc2ccc(OCc3ccc(F)cc3)cc21
| 1
|
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
| 0
|
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1
| 0
|
Cl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12
| 1
|
Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
| 0
|
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)ccc2O1
| 0
|
COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1
| 0
|
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
| 0
|
O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1C=NCCCN1CCOCC1
| 0
|
COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
| 0
|
Br.CC1(C(=O)CSc2nc3ccccc3s2)CCC(=O)O1
| 0
|
Br.CCCCCCN1Cc2ccccc2C1
| 0
|
COCCN1CN=C(Nc2nc3ccccc3s2)NC1
| 0
|
Cn1cc(C(=O)c2ccc(Cl)cc2)cc1-c1nc2ccccc2n1C
| 1
|
O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccc(Br)o3)[nH]c2c1
| 1
|
Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
| 1
|
CCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21
| 0
|
CCOc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
| 0
|
CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
| 0
|
c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
| 1
|
CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
| 1
|
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccnc1
| 0
|
COc1cccc(-c2noc(-c3cccnc3)n2)c1
| 1
|
Cc1[nH]n2c(=O)c(C#N)c(-c3ccccc3)nc2c1-c1ccccc1
| 1
|
Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1Cc1cccc2ccccc12
| 0
|
CN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O
| 0
|
O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
| 1
|
CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
| 1
|
COC(=O)c1cc2c(s1)N=C(c1ccccc1)N(C)P2(=O)N1CCOCC1
| 0
|
Cn1ccnc1SCC(=O)Nc1sccc1C#N
| 1
|
O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12
| 0
|
O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1
| 1
|
Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
| 1
|
CC12CS(=O)(=O)CC1SC(=S)N2c1ccccn1
| 0
|
Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1
| 1
|
COc1ccc(C(CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCCC2)cc1
| 0
|
O=C(CNC(=O)c1ccco1)OC(C(=O)c1ccccc1)c1ccccc1
| 1
|
O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1
| 1
|
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
| 1
|
c1ccc(-n2ncc3c2ncn2cnnc32)cc1
| 0
|
Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
| 1
|
Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C
| 1
|
CCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2
| 1
|
COc1ccccc1CNCc1cccs1.Cl
| 0
|
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1
| 0
|
Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O
| 0
|
C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1
| 1
|
COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1
| 0
|
Cc1cc(=O)[nH]c2ccccc12
| 0
|
O=C(/C=N/O)Nc1ccccc1
| 0
|
CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1
| 1
|
O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2
| 1
|
CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1
| 1
|
CCCC(=O)Nc1nc(C(=O)OCC)cs1
| 0
|
Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1-c1ccccc1
| 1
|
CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
| 1
|
Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1
| 0
|
O=C(CSc1ccccc1C(=O)O)NCc1ccco1
| 0
|
O=C(COc1ccc(OCc2ccccc2)cc1)NC1CCOC1=O
| 0
|
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C2c3ccccc3-c3ccccc32)CC1
| 1
|
COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1
| 1
|
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