SMILES
string | Y
int64 |
|---|---|
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
| 0
|
O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
| 0
|
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
| 0
|
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
| 0
|
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
| 0
|
CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1
| 0
|
CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
| 0
|
CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
| 1
|
N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
| 0
|
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
| 0
|
CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
| 0
|
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
| 0
|
CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
| 0
|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
| 0
|
O=C1CSC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
| 0
|
O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
| 0
|
CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=N)C1C
| 0
|
NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
| 0
|
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
| 0
|
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
| 0
|
CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
| 0
|
COC1=CC(c2cc3ccccc3[nH]2)=NC1=Cc1[nH]c(C)cc1C
| 0
|
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
| 0
|
Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 0
|
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
| 0
|
CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
| 0
|
COC(=O)C=CC(=O)OC
| 0
|
COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
| 0
|
CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
| 0
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
| 0
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
| 0
|
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
| 0
|
CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
| 0
|
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
Cc1ccc(C(N)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
| 0
|
Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
| 0
|
CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
| 1
|
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
| 0
|
CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)ccc2c1
| 0
|
CCN(CC)CCCCNc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
| 0
|
Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1
| 0
|
Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
| 0
|
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
| 0
|
Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O
| 0
|
CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
| 0
|
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