SMILES
string | Y
int64 |
|---|---|
c1cc([C@H]2CCCO2)ccc1OCCCN1CCCCC1
| 1
|
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1
| 0
|
C[C@@H]1CC[C@H](N)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12
| 0
|
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
| 0
|
CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
| 1
|
Cc1ncsc1-c1nnc(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
| 1
|
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21
| 1
|
Cc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
| 1
|
COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
| 1
|
N#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1
| 1
|
C[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1
| 1
|
CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1
| 0
|
Clc1ccc(CNCCOc2ccc3ccccc3c2Cl)o1
| 1
|
COc1ccc(C(C#N)(CCC[N+])C(C)C)cc1OC
| 0
|
O=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCC1
| 1
|
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C(C)(C)O)nc2)C3)ccc2c1COC2=O
| 0
|
CC(=O)C1=NN2c3cc(C)ccc3OCC2C1(CCCN(C)C)c1ccccc1
| 1
|
Cc1nc2ccc(-n3ncc(C(=O)c4cc5cc(CN6CCOCC6)ccc5[nH]4)c3N)cc2[nH]1
| 0
|
Cc1nnc(C(C)C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC(CNC(=O)c1ccccc1)c1ccccc1
| 0
|
COc1cc(-c2cn(C3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
| 0
|
O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(F)cc1
| 1
|
Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
| 1
|
N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
| 0
|
CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
| 1
|
NC1=NCC2c3ccccc3Cc3ccccc3N12
| 0
|
CNCc1cc(F)c(Cl)cc1Oc1ccc(Cl)c(Cl)c1
| 1
|
N#Cc1ccc(S(=O)(=O)NCCN2CC3CN(CCCOc4ccc(F)c(F)c4)CC(C2)O3)cc1
| 0
|
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O
| 0
|
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCCOC2)nc1F
| 0
|
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O
| 1
|
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
| 1
|
CCN1CCN(NCc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
| 0
|
O=C1CSc2ccc(CNC34CCC(CC5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
| 0
|
Nc1ccnc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
| 1
|
CCOc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
| 0
|
O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
| 1
|
O=C(c1ccc(OC2CC(N3CCCCC3)C2)cc1)N1CCCC1
| 0
|
CC(C)[N+]CC(O)c1ccc(NS(C)(=O)=O)cc1
| 0
|
O=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
| 1
|
CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
| 0
|
C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
| 0
|
C[C@@H]1NC(c2cnccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
| 0
|
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
| 0
|
CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
| 1
|
N#Cc1ccc(S(=O)(=O)NCCN2CC3CN(CCc4ccc(F)cc4F)CC(C2)O3)cc1
| 0
|
C[C@]1(C(=O)O)CCC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
| 0
|
Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1Cl
| 1
|
O=C(OC1C[C@@H]2CC3C[C@H](C1)[NH+]2C[C@@H]3O)c1c[nH]c2ccccc12
| 0
|
C[C@H]1CN(c2nc(N3CCOC[C@H]3C)c3ccc(-c4ccccc4)nc3n2)C[C@H](C)O1
| 1
|
N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
| 0
|
Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
| 1
|
O=C(C=Cc1ccc2c(c1)CN(C(=O)c1cccnc1)C2)NO
| 0
|
Cc1nc(-c2ccc(CN3CCC(N(C)C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc2)no1
| 1
|
CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1
| 0
|
O=C1CCc2ccc(F)cc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
| 1
|
Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
| 0
|
C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
| 0
|
N#Cc1ccc(OCCN2CC3CN(CCNS(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1
| 0
|
Cl.N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Cl)cc2)cc1
| 1
|
N[C@H](C(=O)N1CCSC1)C1CCC(NC(=O)c2cccc3ccccc23)CC1
| 0
|
CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCCc3ccccc3)c2)CC1
| 1
|
O=C(OC1C[C@@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
| 0
|
Fc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
| 1
|
C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
| 0
|
O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
| 1
|
Cn1ccc(C2CCNCC2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O
| 1
|
COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
| 1
|
Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1
| 0
|
Nc1cnc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
| 0
|
Cc1nc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
| 1
|
CCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1
| 0
|
COc1ccc2ccc(=O)n(C[C@H](N)C3CCC(NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1
| 0
|
Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c(F)c2F)[C@@H]3C)n1
| 0
|
COc1cccc(C(C)N2C3CCC2CC(Oc2cccc(C(N)=O)c2)C3)c1
| 1
|
CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
| 0
|
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
| 0
|
CC(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1
| 1
|
N#Cc1ccc(S(=O)(=O)NCCN2CC3CN(Cc4coc5ccccc45)CC(C2)O3)cc1
| 0
|
CC1C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
| 1
|
O/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
| 1
|
N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
| 0
|
C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23
| 0
|
Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnnn4-5)CC3)cccc2n1
| 1
|
O=C(c1ccccn1)[C@@]12C[C@H]3C=NN(c4ccc(F)cc4)[C@H]3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
| 1
|
CC(=O)N(C)C1CCC(C(C)C(N)C(=O)N2CCC(F)C2)CC1
| 0
|
CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccc(Cl)cc1
| 0
|
CS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
| 1
|
C[C@@H]1c2ncn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
| 0
|
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
| 0
|
COC(=O)N(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
| 1
|
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
| 0
|
O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
| 1
|
Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
| 0
|
O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
| 0
|
Fc1cccc(Cn2cc(NCCN3CCCCC3)nn2)c1
| 0
|
CC[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1
| 0
|
NC(=O)c1cnc(N(CCO)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
| 0
|
CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
| 0
|
CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12
| 1
|
CCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
| 1
|
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