smiles
string | label
int64 |
|---|---|
N1CNC=C1
| 1
|
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
| 1
|
CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1
| 0
|
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-]
| 0
|
C1CN(CCN1CC2=CC=CC=C2)C(=O)CNC(=O)C3=CC=C(C=C3)Br
| 1
|
CC(=O)OC1=CC=CC=C1C(=O)O
| 0
|
CN(CC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C3=CC(=CC=C3)OC)C4=CC=CC=C4
| 1
|
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C
| 1
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O
| 0
|
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
| 1
|
COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl
| 0
|
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC
| 0
|
C[N+]1=CC=C(C=C1)C(=O)NCC2=CC=CC=C2.[I-]
| 0
|
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])O
| 1
|
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C.O.O.O.Cl
| 0
|
COC1=CC=C(C=C1)C(=O)N2C3=CC4=C(C=C3N=C2SC)OCCO4
| 0
|
N=Cc1[nH]ccn1
| 1
|
CCN(CC)C(=O)CN1C=C(C2=CC=CC=C21)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC=CC=C4F
| 1
|
CCOC(=O)NNC1=NN=CC2=CC=CC=C21
| 0
|
CC1=CC=C(C=C1)C(=O)NC2=NC(=C(O2)C3=CC=CC=C3)C4=CC=CC=C4
| 1
|
COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCCCO3
| 1
|
C(CNCCNCCNCCN)N
| 0
|
C1=CSC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)NC3=CC(=C(C=C3)C(=O)O)O
| 1
|
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
| 1
|
CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
| 1
|
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
| 0
|
CC1=CC=C(C=C1)C2(CC2CN3CCC(CC3)(C4=CC=CC=C4)O)C(=O)OC
| 0
|
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC2CCCO2)/C
| 0
|
C1CCN(C(C1)CCO)C(=O)CCN2C(=O)/C(=C/C3=CC(=CC=C3)Cl)/SC2=S
| 1
|
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
| 1
|
C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
| 1
|
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C
| 0
|
CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C
| 1
|
CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N
| 0
|
Clc5ccc(c3c(n1ccnc1)c(c2ccc(Br)cc2)nn3c4ccc(Cl)c(Cl)c4)cc5
| 1
|
CC1CSC2=CC=CC=C2NC1=S
| 1
|
Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
| 1
|
CCC(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCC3)C(=O)C4=CC=CO4
| 1
|
COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3
| 1
|
c1(cccc2c1cccc2)[C@@H](NC(=O)C)C
| 1
|
CC1=CC=CC=C1OCC2=NC3=CC=CC=C3C(=O)N2/N=C/C4=C(C(=CC(=C4)C)[N+](=O)[O-])O
| 1
|
CC1=CC2=C(C=C1)NC(=S)C=C2C
| 1
|
CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3)CC4=NN=NN4CC5CCCO5
| 1
|
CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N
| 0
|
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F
| 0
|
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
| 0
|
COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NNC(=O)C3=CC=CC=C3OC
| 1
|
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
| 0
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
| 1
|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H]([C@H](C)Cl)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O
| 1
|
CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]
| 1
|
CC(C)(C1=NC=C(C=C1)C2=CN=C3C(=N2)N(C(=O)CN3)C4CCC(CC4)OC)O
| 1
|
C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
| 1
|
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
| 1
|
CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O
| 1
|
CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
| 0
|
CNC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl
| 0
|
CCC(C)(C)NC(=O)C(c1ccn(C)c1)N(C(=O)Cn3nnc2ccccc23)c4ccc(NC(C)=O)cc4
| 1
|
Cc1ccccc1CCN(Cc3cc2cc(C)c(C)cc2[nH]c3=O)C(=O)NCc4ccccc4
| 1
|
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
| 0
|
COC(=O)c2cc1c(O)cc(C(F)(F)F)cc1o2
| 1
|
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O
| 0
|
O=C(Sc1n[nH]c(C(F)(F)F)n1)c1ccc(C#Cc2ccccc2)o1
| 1
|
O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=C1\C=Nc2ccccc21
| 1
|
CC(C)CN1CN(CNC1=S)CC2=CC=CC=C2
| 1
|
COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
| 1
|
C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N
| 1
|
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
| 0
|
Cc1c(O)c(=O)cc2c1=C/C=C/4[C@@]2(C)CC[C@@]5(C)C3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C
| 0
|
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
| 0
|
CC[C@H]([C@H]1[C@H](C[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C)C(=O)O
| 0
|
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
| 1
|
C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl
| 0
|
C1=CC(=CN=C1)C(=O)N
| 0
|
CC12CC3CC(C1)(CC(C3)(C2)N)C
| 0
|
CC1=CC2=C(C=C1)N(C(=O)C2NC(=O)C)CCN3CCOCC3
| 1
|
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)O
| 1
|
CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=C/C(=O)O)\C(=O)O
| 0
|
COC1=CC=C(C=C1)/C=C(\C#N)/C2=CNC3=CC=CC=C32
| 1
|
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C
| 0
|
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
| 1
|
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cccc(N(C)C)c3
| 1
|
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4
| 0
|
CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)C(CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccccc3
| 1
|
O=C(Sc1nnc(C(F)(F)F)[nH]1)c3ccc(C#Cc2ccccc2)o3
| 1
|
CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1
| 0
|
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=CC=N3
| 0
|
n1cc(CC(=O)Nc2cccnc2)cc(c1)C#N
| 1
|
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NC(=CC(=N3)C(F)(F)F)C4=CC=CO4
| 1
|
CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N
| 1
|
C1=NC(=O)C=CC1
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)C
| 1
|
C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N
| 1
|
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
| 0
|
C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl
| 0
|
C1=CC=C(C=C1)C2C3=C(C=CC(=C3)Br)N=C(N2CC(=O)NN)C4=CC=CC=C4
| 1
|
CC1=C(C(=O)N(N1)C2=CC=CC3=CC=CC=C32)/C=N/NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
| 1
|
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
| 0
|
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