SMILES
string | Y
int64 |
|---|---|
Cc1nccn1-c1cc(N2CCC(CCNS(N)(=O)=O)CC2)ncn1
| 0
|
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
| 0
|
Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| 1
|
COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1
| 0
|
CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(Cl)cc2)CC1
| 1
|
O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
| 0
|
Nc1ccnc(N2CCC3(CC2)O[C@@H](c2ccccc2)c2ccccc23)c1
| 1
|
CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21
| 1
|
CCN(CC)Cc1ccc2c(c1)CCC(N1CCN(CCC3CCCCC3)CC1=O)C2
| 1
|
CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
| 0
|
O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
| 0
|
CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
| 0
|
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
| 0
|
COc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(OCC(C)(C)C)ccc2O3)c1
| 0
|
O=C(N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)C1CCOCC1
| 0
|
CC#CCn1c(N2CCCC(N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C
| 0
|
Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| 1
|
CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
| 1
|
Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1
| 0
|
CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
| 0
|
O=c1ccc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
| 1
|
COC(=O)N(NC(=O)c1c(CN2CCCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
| 1
|
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
| 1
|
N#Cc1cncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1
| 1
|
COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
| 0
|
FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CCC3CC[C@]2(c2ccccc2)N3)c1
| 1
|
c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)n2)cc1
| 1
|
COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
| 1
|
COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4=O)CC3)C(C)(C)C2)cc1
| 0
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
| 1
|
CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
| 0
|
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1
| 0
|
OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCOCC1
| 0
|
C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1
| 0
|
Cc1cccnc1C(C)c1c(CCN(C)C)sc2ccccc12
| 1
|
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
| 1
|
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCS4(=O)=O)(CC1)CO2
| 0
|
CCCCc1cc(OC2CCN(CCCCN(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
| 1
|
OC(c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1ccccn1
| 0
|
Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
| 1
|
CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
| 0
|
Cc1c(CN(C)CC(O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12
| 1
|
Cc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
| 1
|
CNc1ccc(/C=C/c2c(F)cccc2Cl)cc1
| 0
|
Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
| 1
|
Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1
| 0
|
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
| 1
|
O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)cn1
| 1
|
COc1ccc2c(c1)CC(C(=O)NC1CCN(Cc3ccc4c(c3)OCO4)CC1)=CC2=O
| 0
|
CN(C(=O)c1ccc(-n2cccn2)cc1)C1CCN(C2CCC2)C1
| 0
|
CCc1nn(CCO)c(CC)c1Oc1cc(F)cc(C#N)c1
| 0
|
CCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
| 1
|
CC[C@@H]1c2nnc(-c3nc(C)ns3)n2CCN1C(=O)c1ccc(F)cc1
| 0
|
Cn1ncc2c1CCCC2CCN1CCC(c2ccccc2)CC1
| 1
|
CCOCC1(COCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
| 1
|
CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
| 1
|
CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
| 1
|
CC(C)(N)c1nc(-c2ccccc2)c[nH]1
| 0
|
O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
| 1
|
c1cc(C2CCOCC2)ccc1OCCCN1CCCCC1
| 1
|
CSc1ccc([C@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1
| 0
|
CC(C)C(Nc1nc2cc[nH]c(=O)c2c2cnccc12)C(F)(F)F
| 1
|
[O-][S@+](c1ccccc1)c1ccc(C=Cc2ccc(F)cc2)nc1
| 1
|
COc1ccc(-c2noc(C3=CC4(CCN(CC(N)=O)CC4)c4ccccc43)n2)cc1
| 0
|
O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
| 0
|
COC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
| 0
|
COc1cccc2cc3n(c12)CCN(CCCCNC(=O)c1cc2ccccc2cn1)C3
| 1
|
Cc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1
| 1
|
O=c1cc(OCc2cccc(Cl)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
| 1
|
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
| 1
|
O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2Cl
| 0
|
c1ccc(-n2ncc3c2CCC3CCN2Cc3ccccc3C2)cc1
| 1
|
Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1ccc(F)cc1
| 0
|
Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
| 1
|
CC(CN1c2ccccc2Sc2ccc(C#N)cc21)C[N+](C)C
| 1
|
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
| 1
|
CNCc1ccc(C#N)cc1Oc1ccc(Cl)c(Cl)c1
| 1
|
N#Cc1c(N2CCC(c3cccc(C(F)(F)F)c3)CC2)ccn(CC2CC2)c1=O
| 1
|
Cc1oc(-c2ccccc2)nc1C(=O)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
| 1
|
Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
| 0
|
CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CC1
| 1
|
Cc1ccc(COC(=O)N2CCC(Nc3ncccn3)CC2)cc1
| 0
|
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCc7[nH]ccc(=O)c7O)nc56)(CC3)OC4)nc2N1
| 1
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(C)c5CC4)n3C)cccc2n1
| 1
|
CN1CCC(COCc2cc(C(F)(F)F)ccn2)(c2ccc(F)cc2)CC1
| 0
|
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1
| 0
|
Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
| 1
|
CC(Cc1ccccc1)[N+]CCC(c1ccccc1)c1ccccc1
| 1
|
CCCCCCC(C(C)O)n1cnc2c(N)ncnc21
| 0
|
CC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(CC2)CO3)c1
| 1
|
COc1ccc(-c2noc(C3=CC4(CCN(Cc5nc(C)no5)CC4)c4ccccc43)n2)cc1
| 0
|
CN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
| 1
|
NC(=O)c1cccc(OC2CC3CCC(C2)N3CC(=O)N2CCCC2)c1
| 0
|
CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1
| 0
|
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
| 1
|
C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
| 0
|
Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
| 0
|
Clc1cnc(N2CCC(C3CC3CCOc3ccc(-n4ccnn4)cc3)CC2)nc1
| 0
|
CN1CCC(COCc2cc(C#N)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
| 0
|
COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)ccc5[nH]4)CC3)c2c1
| 1
|
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