smiles
string | label
int64 |
|---|---|
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CSC3=CC=C(C=C3)Cl)O
| 0
|
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)SC4=CC=C(C=C4)[N+](=O)[O-]
| 0
|
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)O
| 0
|
CN(C#N)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
| 0
|
C1CN(CCN1C2=NC3=CC=CC=C3N2)C(=O)C4=CC(=CC(=C4)Cl)Cl
| 0
|
CN(CC1=CC=C(C=C1)CN)CC2=CC=C(C=C2)OC
| 0
|
COC1=CC=C(C=C1)C(=O)CSS(=O)(=O)C2=CC=CC=C2
| 0
|
CN1CCN(CC1)C2=C3C4=CC=CC=C4N=C3N(C5=C2C=C(C=C5)Cl)C
| 0
|
COC1=C(C=C(C=C1)C2=CC(=O)OC3=CC(=C(C(=C23)OC)OC)OC)OC
| 0
|
C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CN=NN3CCNC4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)OCC#C)OC)OC
| 0
|
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=C(C=C2)Cl
| 0
|
COC1=CC(=C(C=C1)CC(=C)C(=C)CC2=CC=C(C=C2)O)O
| 0
|
CC1=CC=C(C=C1)SSSC2=CC=C(C=C2)C
| 0
|
CC1=CC(=O)NC2=C(C3=C(C=CC(=C3OC)OC)C(=C12)OC)OC
| 0
|
C=CC(/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
| 0
|
C1=CC=C(C=C1)CN2[C@@H]([C@@H](C2=O)NCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)/C=C/C6=CC=CC=C6
| 0
|
CCN(CC)CCC(C)COC1=C(C=C(C2=C1N=CC=C2)Br)Br
| 0
|
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)OC
| 0
|
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O
| 0
|
CN1C2=C(C3=C(C=C2)N=CC=C3)C4=CC=CC=C4C1=O
| 0
|
C1CCN(C1)CCCCN(CC#N)C(=O)OCC2=CC=CC=C2
| 0
|
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC=CC=C3)OC
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)[N+](=O)[O-]
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC)OC
| 0
|
COC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)O
| 0
|
COC1=CC=C(C=C1)C2C=C(NC(=S)N2)C3=CC=C(C=C3)OC
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
| 0
|
CC(C)(C)SS(=O)CC1=CC=CC=C1
| 0
|
CC(C)(CO)[C@H](C(=O)NCC(=O)NCC1=CC=C(C=C1)C(F)(F)F)O
| 0
|
C1CSC(S1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3
| 0
|
C1CSC(S1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3.Cl
| 0
|
C1COC(O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3
| 0
|
C1COC(O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3.Cl
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(CC3)CC4=CC=C(C=C4)F)O
| 0
|
CCN(CC)CC1=C(C=CC2=C1O/C(=C\C3=CC=CC=C3)/C2=O)O
| 0
|
CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl
| 0
|
COC1=CC(=C(C(=C1)OC)/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)O)OC)OC
| 0
|
C[N+]1(CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O)[O-]
| 0
|
C1=CC=C(C=C1)CN2C=C(C=N2)C3=NC=C(C=C3)C(=O)NCC4=CC=NC=C4
| 0
|
C1=CC=C2C(=C1)C3=NC=CC(=C3N2)C4=CC=CC=N4
| 0
|
CC1=CC2=C(C=C1)[S@](=O)C[C@H]3[C@@H]2O[C@@H]([C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6
| 0
|
C[C@@H]([C@H](C1=CC=C(C=C1)C(F)(F)F)O)NC2CCCCC2
| 0
|
COC1=C(C2=C3C(=C1)C=CN=C3C4=CC=CC=C4C2=O)[N+](=O)[O-]
| 0
|
CCN(CC)CC(CN1C=NC=N1)NCC2=CC=CC=C2
| 0
|
CN(CC1=CC=CC=C1)CC(CN(C)CC2=CC=CC=C2)O
| 0
|
CN(CC1=CC=CC=C1)CC(CSCC2=CC=CC=C2)O
| 0
|
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CSC3=CC=C(C=C3)O)O
| 0
|
CC(C)(C)N1C(=NN=N1)C(C2=C3C=C(C=CC3=NC=C2)OC)N4CCN(CC4)C
| 0
|
CC(C)(C)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
| 0
|
CCOC(C1=C(C=C(C=C1)Cl)Cl)C(=O)NC2=NC3=CC=CC=C3C=C2
| 0
|
CC(=O)/C=C/C1=C(C=C(C=C1)OC)OC
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C=C(C(=C4)Cl)CBr)Br
| 0
|
CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)OCC
| 0
|
C1=CC(=CC(=C1)OC2=CC=CC(=C2)C(F)(F)F)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
| 0
|
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
| 0
|
CC1(OC(=O)C(=CC2=CC=C(C=C2)OC)C(=O)O1)C
| 0
|
CC1(OC(=O)C(=CC2=CC(=C(C=C2)OC)OCC3=CC=CC=C3)C(=O)O1)C
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCC4=CC=CC=C4)O)O)O
| 0
|
C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)O)O
| 0
|
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
| 0
|
COC1=CC2=C3C(=C1)C=CN=C3C4=CC=CC=C4C2=O
| 0
|
C1=CC=NC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O
| 0
|
C1=CC=C2C(=C1)C=CC=C2/C=C/C(=O)C3=C(C=C(C=C3)O)O
| 0
|
CN(CC1=CC=C(C=C1)OC)CC2=CC=CC(=C2)CN
| 0
|
COC1=C(C=C(C=C1)C2N(C(=O)CS2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
| 0
|
C1CCC2(CC1)OOC(OO2)C3=CC=C(C=C3)Cl
| 0
|
CC1=CC=C(C=C1)[C@@H]([C@H](CO)OCC2=CC=CC=C2)N(C)CC(C)C
| 0
|
CCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
C/C/1=C\CCC(=C)[C@H](C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC1)C)OC(=O)C
| 0
|
C/C/1=C\CC/C(=C/C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC1)C)/C
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(F)(F)F
| 0
|
COC(=O)C1=C(N(N=N1)[C@H]2[C@H](N(C2=O)C3=CC=C(C=C3)Cl)/C=C/C4=CC=CC=C4)C(=O)OC
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)F)OC)OC
| 0
|
CN1CC2=CC(=C(C=C2C3=CC=CC(=C31)C=C)OC)OC
| 0
|
C/C(=C\CC/C=C(/CC/C=C(/CC[C@@H](O)C(O)(C)C)\C)\C)/CC/C=C(/CC[C@@H](O)C(O)(C)C)\C
| 0
|
C1CCC(CC1)C(=O)CN(CCCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=C(C=C(C=C4)O)O
| 0
|
CN(C)C1=C(C=CC=C1C2=CC3=C(C=C2C(=O)OC)OCO3)C=C
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC)C
| 0
|
CC(=CCC/C(=C/CO)/C)C
| 0
|
C1C2(O1)C(=C(C(=O)C(=C2Cl)Cl)Cl)Cl
| 0
|
COC(=O)C1=NN(C2(C1)C3N(N=C(N3C4=CC=CC=C4N2)C(=O)OC)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
| 0
|
COC1=CC=C(C=C1)C2CC3(CC(C2C(C3)O)C4=CC=C(C=C4)OC)N5CCCCC5
| 0
|
C1CCC(CC1)OC2=NC3=C(C=C(C=C3)F)[N+](=C2Cl)[O-]
| 0
|
C/C(=C\C1=C(C=C(C=C1)Cl)Cl)/C(=O)C2=C(C=C(C=C2)OC)OC
| 0
|
COC1=CC(=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)OC)OC
| 0
|
C1=CC2=C(C(=C1)NC(=O)C3=CC=C(C=C3)Cl)N=C(N2)C(F)(F)F
| 0
|
CC(C)(CN1CN(CSC1=S)CNC(=O)CC(=O)O)CN2CN(CSC2=S)CNC(=O)CC(=O)O
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2Cl)OC
| 0
|
C1=CC=C2C(=C1)C3=NC4=CC=CC=C4C(=C3N2)Cl
| 0
|
C1=CC(=CC=C1O)S(=O)(=O)C2=C(C=CC(=C2)Cl)O
| 0
|
C1=CC=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)Cl
| 0
|
C[N+]1=C2C3=CC=CC=C3NC2=C(C4=C1C=CC(=C4)Br)Cl.[I-]
| 0
|
CCCCN1C(=O)C2[C@H]3CC[C@@H](C2C1=O)O3
| 0
|
C1C2(O1)C3=CC=CC=C3C(=O)C(=C2Cl)Cl
| 0
|
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O
| 0
|
C1=CC(=CC=C1C2=CN=C(C=C2)C3=CC=C(C=C3)C(=N)N)C(=N)N
| 0
|
C1CCC2(CC1)OOC(OO2)C3=CC(=CC=C3)Cl
| 0
|
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