smiles
string | label
int64 |
|---|---|
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C
| 0
|
C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl
| 0
|
CC1=C2C(=CC=C1)SC(=N2)NNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4
| 1
|
O=C(CSc2nc(C1CCCCC1)nc3ccccc23)NCc4ccco4
| 1
|
CCNC(=S)NN(C1=CC=CC=C1)C2=CC=CC=C2
| 1
|
Cc1ccc(cc1)C(=O)[C@H](C)C
| 1
|
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2
| 0
|
CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
| 0
|
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 1
|
C/C(=N\N=C(/N)\SC1CC(=O)N(C1=O)C2=CC(=CC=C2)Cl)/C3=CC=CS3
| 1
|
CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
| 1
|
CC1=CC=C(O1)C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)OC(C)C)CC4=CN=CC=C4)O
| 1
|
CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3
| 0
|
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
| 0
|
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C
| 0
|
CNCC(C1=CC=C(C=C1)O)O
| 0
|
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
| 0
|
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
| 0
|
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCCC2C(=O)NC(C(=O)N1)C(C(C)C)O)C)C)CC(C)C=C)CC(C)C)C)C)C
| 1
|
CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O
| 0
|
C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br
| 0
|
CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
| 0
|
C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6
| 0
|
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
| 0
|
CC1=NC2=C(C=C(C=C2)Br)C(N1CC(=O)NN)C3=CC=CC=C3
| 1
|
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
| 0
|
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
| 0
|
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
| 1
|
C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
| 1
|
COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
| 0
|
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
| 0
|
CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
| 0
|
C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]
| 1
|
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
| 0
|
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C
| 1
|
CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
| 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)O)C)/C)O)OC)C)C)/C)OC
| 1
|
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O
| 0
|
CSC1=NSC(=N1)NC(=O)OCC2=CC=C(C=C2)Cl
| 1
|
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
| 1
|
CCC1=CC(=C(S1)NC(=O)CCl)C(=O)C2=CC=C(C=C2)C
| 0
|
COC1=CC=C(C=C1)C(=O)CC(=O)C(=O)NC2=CC(=C(C=C2OC)OC)Cl
| 1
|
C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5
| 1
|
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
| 1
|
CN1C=NC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)Cl
| 1
|
C1CN(C(=O)NCc2ccc(C#N)cc2)CCO1
| 1
|
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
| 0
|
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
| 0
|
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C
| 0
|
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
| 0
|
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
| 0
|
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3
| 1
|
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
| 0
|
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O
| 0
|
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
| 1
|
C1=CC=C(C=C1)CNC(=S)NNC(=S)NC2=CC=CC(=C2)C(F)(F)F
| 1
|
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
| 0
|
n1cc(CC(=O)Nc2ccccc2)c2c(c1)cccc2
| 1
|
COC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)C4=C(C=C(C=C4)OC)OC
| 1
|
CC1=CC(=CC(=C1Cl)C)O
| 0
|
C1=CC=C2C(=C1)C=CC(=C2/C=N/NC3=NC4=CC=CC=C4C(=O)N3O)O
| 1
|
CC1=CC=C(O1)C2=NN(C(C2)C3=CC=CS3)C(=O)CCl
| 1
|
O=C(CSc3nccc(c2csc(c1ccccc1)n2)n3)Nc4cc(Cl)cc(Cl)c4
| 1
|
CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl
| 1
|
NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-]
| 1
|
CC1=CC=CC=C1SCC(=O)N/N=C/C2=C(C(=CC=C2)OC)O
| 1
|
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc2c[nH]cn2)C(C)C
| 1
|
O=C(CSc3nccc(c2cc(c1ccccc1)no2)n3)Nc4ccc(Cl)cc4
| 1
|
N(C(=O)C)CCc1c[nH]c2c1cc(cc2)F
| 1
|
CC1=CC(=NN1C2=CC3=CC=CC=C3C=C2)OCCN4CCOCC4
| 0
|
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
| 1
|
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
| 1
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
| 0
|
COC1=CC=CC=C1/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3
| 1
|
C1=CC2=C(N([N+](=C2C=C1)[O-])CCC(=O)N)C(=O)C3=CC=C(C=C3)Cl
| 1
|
CC1=CC(=C(N1CCC2=CC(=C(C=C2)OC)OC)C)C(=O)CCl
| 1
|
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc2ccc(N(=O)=O)cc2Cl)c3ccccc3
| 0
|
CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
| 0
|
C1CCC2(CC1)OCC(O2)CN=C(N)N
| 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)OCCO)C)C)O)OC)C)C)C)OC
| 1
|
CC1=C(C(=CC=C1)C)NC(=S)NN2CCN(CC2)C
| 1
|
COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F
| 0
|
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
| 0
|
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
| 0
|
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
| 0
|
CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1
| 1
|
CC1=C(C=C(C=C1)C(=O)N2C(=CC(=N2)C)C)Br
| 0
|
C[C@@H](NC(=O)c1c(C)ccc(NC2CNC2)c1)c1cccc(c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
| 1
|
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
| 0
|
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
| 0
|
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC
| 0
|
Cn5ccc(CN(C(=O)Cn2nnc1ccccc12)c4ccc(NC(=O)C3CC3)cc4)c5
| 0
|
CCC1=CC2=C(C=C1)N(C(=O)C2NC(=O)C)CCN3CCOCC3.Cl
| 1
|
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CNC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
| 1
|
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F
| 0
|
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3F
| 1
|
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
| 1
|
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
| 0
|
C1CCC(CC1)(CC(=O)O)CN
| 0
|
CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N
| 0
|
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