SMILES
string | Y
int64 |
|---|---|
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1
| 1
|
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1
| 0
|
Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1
| 1
|
COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1
| 1
|
CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
| 0
|
CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
| 0
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3
| 1
|
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OC)c(OC)c2)cc1OC
| 0
|
Cc1cc2n(n1)SC(Nc1ccccc1)N2
| 1
|
COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1
| 0
|
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccccn1
| 0
|
COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
| 0
|
CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O
| 1
|
COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
| 1
|
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21
| 0
|
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCCCC3)c12
| 1
|
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)c12
| 0
|
CCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
| 0
|
Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccn2)cc1
| 0
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1cccnc1
| 0
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
| 1
|
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2cccnc2)cc1
| 0
|
NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
| 0
|
CC(C)[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.Cl
| 1
|
CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12.Cl
| 1
|
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
|
COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC
| 1
|
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
| 1
|
COc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
| 1
|
CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O
| 1
|
Cl.OC1(c2ccc(F)cc2)CCNC1
| 0
|
O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1
| 0
|
CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc21
| 1
|
Cn1nnc(NC(=O)c2ccco2)n1
| 0
|
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C
| 1
|
Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1
| 1
|
CCOc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1
| 1
|
CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
| 0
|
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
|
CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
| 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
| 1
|
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
| 1
|
N#CNC1=NCN(CCc2ccccc2)CN1
| 0
|
COC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C
| 0
|
CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
| 1
|
CCCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21
| 0
|
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1
| 0
|
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccncc1
| 0
|
CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
| 0
|
CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
| 0
|
Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1
| 0
|
COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21
| 1
|
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)C1c1ccncc1
| 0
|
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
| 0
|
CCOC(=O)/C(C(N)=NCCCO)=C(\O)OCC
| 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
|
COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC
| 0
|
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)C1c1cccnc1
| 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
|
Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1
| 1
|
CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
| 1
|
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
| 0
|
C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
| 1
|
CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(CC)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
|
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)C1c1ccncc1
| 0
|
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CC(C)C)c(=N)c32)cc1
| 0
|
CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
| 0
|
O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccco1
| 1
|
Br.CCCCCCN1Cc2ccccc2C1
| 1
|
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
| 0
|
CCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21
| 1
|
CCOc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
| 0
|
COc1ccccc1-c1nnc(NC(C)=O)s1
| 1
|
CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
| 1
|
CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
| 1
|
Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
| 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
|
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