smiles
string | label
int64 |
|---|---|
C1=CC(=C(C=C1Cl)Cl)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
| 0
|
CCN(CC)CC(CN(CC)CC)NCC1=CC=C(C=C1)OC
| 0
|
COC1=CC(=C(C=C1)OC)C2=CC(NC(=S)N2)C3=CC(=C(C(=C3)OC)OC)OC
| 0
|
CC1=CC2=C(C=C1Cl)C(=O)C=C(O2)C3=CC=C(C=C3)OCCCC(F)(F)F
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4CCCCC4
| 0
|
CN1CCN(CC1)CC(=O)NC2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)C(=O)C5=CC=CC=C5
| 0
|
C1=CC=C(C=C1)C[C@@H](C=O)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3
| 0
|
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)O)C)C
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
| 0
|
C1=CC=C2C(=C1)C=C(C=N2)C3=CC=C(C=C3)C4=CC(=O)C5=CC=CC=C5O4
| 0
|
[B-](F)(F)(F)F.C[N+]1=C(N(N=C1C2=CC=CC=C2)CC3=CC=C(C=C3)Br)C4=CC=CC=C4
| 0
|
C[C@@H]1[C@@](C2=C(O1)C3=C(C=CC=C3OC2=O)C)(C)CC(=O)[C@H]4C(O4)(C)C
| 0
|
C1=CC(=CC=C1C2=CC=C(C=C2)C(=N)N)C3=CC=C(O3)C(=N)N
| 0
|
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)Cl)[O-])C#N)F
| 0
|
C1CCN(C1)C2CCN(CC2)C(=O)C3=C(N=C(S3)C4=CC=CC=C4)C5=CC=CC=C5
| 0
|
CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
COC1=CC=C(C=C1)C2=CC(NC(=S)N2)C3=C(C=C(C=C3OC)OC)OC
| 0
|
C1=CC=C2C(=C1)C=CC=C2OC3=NC(=NC4=CC=CC=C43)C(Cl)(Cl)Cl
| 0
|
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5
| 0
|
CC[C@@H](C)[C@@H]1[C@H](C[C@H]([C@@H](O1)C2=C(C(=C[N+](=C2OC)[O-])C3=CC=CC=C3)OC)C)C
| 0
|
C[C@H]1C(=O)N(C(N1C(=O)CN)(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=CO3
| 0
|
CCN(CC)C1=CC=C(C=C1)NC2=NCCN2
| 0
|
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C5C(=C(C=C4C)O)C(=O)C6=C(C5=O)C=CC=C6O
| 0
|
C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N
| 0
|
C1=CC=C(C(=C1)C(=O)NO)O
| 0
|
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
| 0
|
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)SC4=CC=C(C=C4)F
| 0
|
CC1C(=O)C(C(=O)S1)(C)CC=C
| 0
|
C1=CC=C(C=C1)C(=O)N2C=C(C3=CC=CC=C32)C4=NC(=NC=C4)N
| 0
|
C1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)C(=O)C3=CC=C(C=C3)Cl
| 0
|
CN(CCCNC(=O)C1=CC(=CC(=C1)Cl)Cl)C2=NC3=CC=CC=C3N2
| 0
|
C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl
| 0
|
CN1CCN(CC1)CC2=C(C=CC(=C2)/C=C/C(=O)C3=CC=C(C=C3)OC)O
| 0
|
C1=CC(=CC=C1C2=CC(=C(C=C2)C3=CC=C(C=C3)C(=N)N)F)C(=N)N
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)NCCC4=CC=CC=C4
| 0
|
C1C(CC(=O)C2=C1NC3=C(S2(=O)=O)C=C(C=C3)Cl)C4=CC=CC=C4
| 0
|
CCN(CC)CCCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3C(F)(F)F
| 0
|
CC1C(=C(C(=O)S1)C)OCCCCCN2C3=CC=CC=C3C(=O)C2=O
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)Br)/N2
| 0
|
CCCCN(C)C1=C(C=CC=C1C2=CC3=C(C=C2C(=O)OC)OCO3)C=C
| 0
|
CO[C@@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
| 0
|
C1=CC=C(C=C1)N(C(=O)CBr)S(=O)(=O)C2=C(SC(=C2)Cl)Cl
| 0
|
C1CN(CCN1CC(=O)N)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
| 0
|
C1=CC=C(C=C1)CC[C@@H](C=O)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3
| 0
|
C1=CC(=C(C=C1O)O)C(=O)/C=C/C2=C(C=C(C=C2)F)F
| 0
|
C1C2CC3CC1CC(C2)(C3)N
| 0
|
C1C(=O)N(C(S1)C2=C(C=CC=C2Cl)Cl)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C1=CC=C(C=C1)COC(=O)CSC[C@@H](COP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
| 0
|
C1=C(C=NC2=C1NC(=N2)C3=C(N=CC(=C3)Br)N)Cl
| 0
|
CN(C)CCNC(=O)N1CCCN(CC1)C2=NC=NC3=C2SC(=C3)C4=CC=CC=C4
| 0
|
CC(C)(C)C1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=CC=C2
| 0
|
C1CCN(CC1)C2CCN(CC2)C(=O)C3=C(N=C(S3)C4=CC=CC=C4)C5=CC=CC=C5
| 0
|
CCCC[C@@]1([C@H](CC(OO1)(CCCC)CCCC)C(=O)OC)OC
| 0
|
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
COC1=C(C(=CC=C1)OC)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2
| 0
|
CC1(OC(=O)C(=CC2=CC=CC=C2)C(=O)O1)C
| 0
|
C1=CC(=CC=C1N2C=CN=C2)N3C=CN=C3
| 0
|
C1COC2=C1C=C(C=C2)C(=O)NCCCNC3=NC4=CC=CC=C4N3
| 0
|
COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O)OC
| 0
|
CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C
| 0
|
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)[N+](=O)[O-])SC4=CC=C(C=C4)Cl)O
| 0
|
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=CC=C(C=C3)O
| 0
|
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)OC(=O)C5=CC=C(C=C5)F)OC
| 0
|
C1=CC=C(C=C1)C(=O)NO
| 0
|
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C
| 0
|
CCCCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
C1CN(CCC1=NOCC2=C(C=CC=C2Cl)Cl)CCCC3=CC=CC=C3
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=CC(=C4)C
| 0
|
CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1=C(N(C2=CC=CC=C21)C)O
| 0
|
CN1CC=C2[C@@H]1[C@H]3[C@@H](C=C2)OC(=O)C4=CC5=C(C=C34)OCO5
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=C(C=C3)Cl
| 0
|
CCCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)(C)C
| 0
|
CCN(CC)CCCCCCCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=C(C=C3)Cl)Cl
| 0
|
C1CN(CCN1CC2=C(C=CC(=C2O)/C=N/NC(=S)N)O)C3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=CC=C4
| 0
|
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)SC4=CC=C(C=C4)O
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=NC3=CC=CC=C3C=C2)OC
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)Cl
| 0
|
COC1=C(OC2=C(C1=O)C=C(C=C2)N)C3=CC=CC=C3
| 0
|
COC1=C(C=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3F)C4=CC=CC=C4)OCC5=CC=CC=C5.[Cl-]
| 0
|
CCOC(C1=CC(=C(C=C1)Cl)Cl)C(=O)NC2=NC3=CC=CC=C3C=C2
| 0
|
COC1=C(C2=C3C(=C1)C=CN=C3C4=CC=CC=C4C2=O)N
| 0
|
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)F)C#N
| 0
|
CCCN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
| 0
|
CC1=C(C(=O)C=C(C1=O)OC)Cl
| 0
|
C1CCN(CC1)C(=O)C(CC2=CNC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)Cl
| 0
|
C/C(=C\CC/C=C(/CC[C@@H](O)[C@]1(O[C@H](CC1)C(O)(C)C)C)\C)/CC[C@@H](O)[C@]2(O[C@H](CC2)C(O)(C)C)C
| 0
|
C1=CC=C2C(=C1)N=NN2C3=CC=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)Cl
| 0
|
CC(=O)O[C@H](COP(=O)(OCC1=CC=CC=C1)OCC2=CC=CC=C2)CS(=O)CC(=O)OCC3=CC=CC=C3
| 0
|
C1=NC2=C(N1)C(=NC=N2)NO
| 0
|
C1CSC(N(C1=O)CCCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=C(C=CC=C4Cl)Cl
| 0
|
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC3=CN=C(N=C3N)N
| 0
|
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
| 0
|
COC1=CC(=O)C=C(C1=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
| 0
|
CC1=C2C(=CC=C1)[C@@H]3[C@H](CS2)[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
| 0
|
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N)C
| 0
|
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
| 0
|
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