smiles
string | label
int64 |
|---|---|
CC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CO3
| 1
|
C1=CC=C2C(=C1)C=CC(=O)O2
| 0
|
CC(CC1=CC=C(C=C1)O)N
| 0
|
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
| 0
|
COC(=O)COC1=CC=CC2=C1C=CN(C2=O)CC(=O)NCC3=CC=CC=C3
| 1
|
COCCNC(=O)C(C1=CC=CC=C1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O
| 0
|
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C
| 0
|
C1=CC(=CC=C1NC2=CC=C(C3=NON=C23)[N+](=O)[O-])S(=O)(=O)N
| 1
|
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
| 0
|
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O
| 1
|
COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC
| 1
|
CC1=NN(C(=C1C(C2=CC=CC=C2)C3=C(N(N=C3C)C4=CC=CC=C4)N)N)C5=CC=CC=C5
| 1
|
C1=C(C(=O)NC(=O)N1)F
| 0
|
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O
| 0
|
CN1C2=C(C(=O)N(C1=O)C)NC=N2
| 0
|
CN1C(C(CO1)S(=O)(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)OC)OC
| 1
|
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O
| 0
|
O=C(O)c1cc(Br)ccc1c4ccc(C=c3c(=O)[nH]n(c2ccc(Cl)c(Cl)c2)c3=O)o4
| 1
|
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
| 0
|
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C
| 0
|
CC(C)NCC(C1=CC(=C(C=C1)O)O)O
| 0
|
C1=CC=C(C=C1)CNC(=O)CCCl
| 0
|
C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=C(N=C4N3C=CS4)Cl
| 1
|
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
| 0
|
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl
| 0
|
CC1=CC=C(C=C1)C2=NN(C=C2NC(=O)CCl)C3=CC=CC=C3
| 1
|
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C
| 0
|
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
| 0
|
CCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
| 1
|
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
| 0
|
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC
| 0
|
N1(CCN(CC1)S(=O)(=O)c1ccccc1F)C(=O)C
| 1
|
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
| 0
|
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl
| 0
|
CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
| 0
|
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
| 0
|
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
| 0
|
CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC2=CC=C(C=C2)F)CC(=O)C(C(C)C)NC(=O)C3=NOC(=C3)C
| 1
|
C[N+]1=CC=CC=C1C=NO
| 0
|
CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3
| 1
|
CN(CC1=CC=C(C=C1)F)S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=CC=C3Br
| 1
|
C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
| 0
|
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
| 0
|
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CO
| 1
|
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C
| 1
|
CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl
| 1
|
C1=CC=C2C(=C1)N=NN2CC(=O)N/N=C\C3=CC=CS3
| 1
|
CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC
| 0
|
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
| 0
|
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
| 0
|
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
| 0
|
CSc2sc(c1nc(C)cs1)c(C)c2c4ccnc(SCC(=O)Nc3ccccc3Cl)n4
| 1
|
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C
| 1
|
CC1=CC=C(C=C1)NC(CNS(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
| 1
|
C1=CC=C(C=C1)CCNC(=S)NC2=CC=CC=N2
| 1
|
CC(C)OC1=CC=C(C=C1)/C=N/NC(=O)C2=C(N(N=N2)C3=NON=C3N)CN(C)C4=CC=CC=C4
| 1
|
CCN(C(=S)S[Zn]SC(=S)N(CC)c1ccccc1)c2ccccc2
| 1
|
CCCN[C@H]1CCC2=C(C1)SC(=N2)N
| 0
|
C[C@@H](NC(=O)c1c(C)ccc(NC(=O)NCC=C)c1)c1cccc2c1cccc2
| 1
|
CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC=C(C=C2)COC3=CC=CC=C3
| 1
|
CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl
| 0
|
Nc1ncnc2[nH]c(C(F)(F)F)nc12
| 1
|
CCCCCCOC1=CC=CC=C1C(=O)N
| 0
|
C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CS2)/C(=O)N/N=C/C3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O
| 1
|
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O
| 0
|
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C
| 0
|
CO/N=C/1\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
| 0
|
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
| 0
|
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
| 0
|
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
| 0
|
C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O
| 0
|
CC(=O)NC1=C(C2=NON=C2C(=C1)OC(=O)C)OC(=O)C
| 1
|
CC1=C(C=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)C(=O)O)NC(=O)COC3=CC(=C(C=C3)C)C)C
| 1
|
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CSCCC(C(=O)O)N.C(C(C(=O)O)N)S.C(C(=O)O)N
| 1
|
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl
| 1
|
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
| 1
|
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O
| 1
|
CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
| 0
|
C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]
| 0
|
COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
| 0
|
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
| 0
|
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
| 1
|
CCN(CC)C1=CC(=NC2=NC=NN12)C
| 0
|
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC
| 0
|
CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2
| 0
|
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F
| 0
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
| 0
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
| 0
|
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
| 1
|
O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
| 1
|
COC1=C(C=C(C=C1)/C(=N/OC(=O)CSC2=CC=CC=C2)/N)OC
| 1
|
C[C@@H](NC(=O)c1c(C)ccc(NC(=O)NC(=O)N)c1)c1cccc2c1cccc2
| 1
|
CC(C)OC1=C(C=C(C(=C1)NC(=O)CSCC(=O)NC2=CC=CC(=C2)C(F)(F)F)Cl)Cl
| 1
|
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
| 0
|
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
| 0
|
CC(C)CN(CCC(=O)O)CC(C)C
| 1
|
N1(CCCN(Cc2ccccc2C)CC1)C(=O)C
| 1
|
c1cc([C@@H](C)NC(=O)C)cc(c1)Cl
| 1
|
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C
| 1
|
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