smiles
string | label
int64 |
|---|---|
C1CCN(C1)CC(COCC2=CC=CC=C2)O
| 0
|
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
| 0
|
CN(C)C12CCNC(C(C1)C3=CC=C(C=C3)OC)C(C2)C4=CC=C(C=C4)OC
| 0
|
COC1=CC=C(C=C1)CN2C(=O)C3[C@H]4CC[C@@H](C3C2=O)O4
| 0
|
CN(CC1=CC=C(C=C1)Cl)CC2=CC=CC(=C2)CNC=O
| 0
|
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=CC=CC=C4)O
| 0
|
CN(C)C1=NC2=C(O1)C=C3C(=O)C=CNC3=C2
| 0
|
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC=CO6)C)(C)C)C
| 0
|
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
| 0
|
COC1=C(C=C2C[N+]3(CCC4=CC(=C(C=C4[C@@H]3CC2=C1)OC)O)[O-])OC
| 0
|
CN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=CC=C3)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=C(C=C4)O
| 0
|
CCC(CC)CC1(C[C@@H]2CCO[C@@H]2OO1)C
| 0
|
C1=CC=C(C=C1)CCC(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
| 0
|
CCCCCN(C#N)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
| 0
|
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O
| 0
|
CN1C(=NN=C1SCC(=O)N2CCOCC2)CSC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCCCCN4C=CC(=O)NC4=O
| 0
|
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=CC=C3OC
| 0
|
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CSC3=CC=C(C=C3)[N+](=O)[O-])O
| 0
|
C1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)CC3=CC=C(C=C3)Cl
| 0
|
CC1=CC(=CC=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
C1=CC=C(C=C1)CSS(=O)CC2=CC=CC=C2
| 0
|
C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@H](N(C2=O)[C@@H](C)C3=CC=CC=C3)C4=CC=C(C=C4)C)C(C)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=C(C=CC=C3Cl)Cl
| 0
|
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
COC1=C(C=C2CN3CCC4=CC(=C(C=C4[C@@H]3CC2=C1)OC)O)OC
| 0
|
CCCC[C@@]1(C[C@@H]([C@](OO1)(CCCC)OC)C(=O)OC)C
| 0
|
C1COCCN1C2=NC(=NC(=N2)NCCCCNC3=CN=C4C=C(C=CC4=C3)Cl)Cl
| 0
|
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)O
| 0
|
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=C(C=C3)Cl)N
| 0
|
CN1C2=C(C=CC(=C2)Br)C=C3C1=NC4=CC=CC=C43
| 0
|
C1CCCN(CC1)C(=S)N/N=C/C2=CC=CO2
| 0
|
C1=NC2=C(N1)C(=NC(=N2)N)NO
| 0
|
C1CCC2(C(C1)C3CCCCC3(OO2)OC(=O)CCC(=O)O)O
| 0
|
C1CN(CCN1)C2=NC=C(C=C2)NC(=O)C3=C(N=C(O3)C4=CC=CC=C4)C(F)(F)F
| 0
|
C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)/CC/C=C(\C)/CC[C@H]([C@](C)(COC(=O)C)O)O
| 0
|
C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O
| 0
|
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)N
| 0
|
CC1=C(ONC1=O)C2=CC=CC=C2
| 0
|
C1CNP(=S)(OC1)OC2=CC=C(C=C2)C(F)(F)F
| 0
|
CC1=C(C=C(C=C1)N=C2C(=C(CS2)O)C(=O)NCC3CC3)C
| 0
|
C1=CC=C2C(=C1)C(=CN2)C(C3=CNC4=CC=CC=C43)C5=C(C=CC=C5Cl)Cl
| 0
|
CCCCCNP(=O)(OCC)OC1=C(C=C(C=C1)C)[N+](=O)[O-]
| 0
|
C1CS(=O)(=O)C(=O)N1CC2=CC=C(C=C2)OC3=CC=CC=C3
| 0
|
C1CCNC(C1)/C=C/2\C3=CC=CC=C3NC2=O
| 0
|
C1C2C=CC1C(C2C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)CO)NC(=O)OCC4=CC=CC=C4
| 0
|
CC1=C(C(=O)C=CN1CCCN2C=CN=C2)O
| 0
|
C1=CC=C(C=C1)CCC(N)P(=O)(O)OC2=CC=CC=C2.Br
| 0
|
C=CCOC[C@H]1CC2=C([C@H]3N1C(=O)C=CC3)N(C4=CC=CC=C24)CC5=CC=CC=C5
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COS(=O)(=O)C)C
| 0
|
CN1C2=C(C=CC(=C2)C(F)(F)F)C=C3C1=NC4=CC=CC=C43
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC(=O)OCC4=CC=C(C=C4)OC)C
| 0
|
C1C[C@@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)OC3=O
| 0
|
CCCCNP(=O)(OCC)OC1=CC=C(C=C1)C(F)(F)F
| 0
|
CN(CC1=CC=C(C=C1)Cl)CC2=CC=CC(=C2)CN
| 0
|
CCCCC[C@H]1C=C[C@H](OO1)CC(=O)O
| 0
|
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=CC=C(C=C4)Cl)O
| 0
|
C1CCC(CC1)N2C(=O)C3[C@H]4CC[C@@H](C3C2=O)O4
| 0
|
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C)C)C
| 0
|
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)O)C)C)C
| 0
|
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC(=C(C=C3)C#N)F
| 0
|
C1=CC(=CC=C1C2=CC=C(C=C2)N3C=CN=C3)N4C=CN=C4
| 0
|
C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)O
| 0
|
C1CN(CCN1C2=CC=CC=N2)C3=NC4=C(C=C(C=C4)Cl)C5=C3C(=O)C6=CC=CC=C65
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC
| 0
|
COC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OCC#C
| 0
|
C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
| 0
|
C1CN2C[C@]1(C[C@H]2CNCC3=CC=C(C=C3)Cl)C4=CC=CC=C4
| 0
|
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
| 0
|
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3[C@@H](CCC4(C)C)O
| 0
|
COC1=C(C=C(C=C1)C2=CC(=O)OC3=CC=CC=C32)OC
| 0
|
CCCN[C@@H](C1=CC=C(C=C1)OC)[C@H](CO)OC2=CC=CC=C2
| 0
|
CC(C)(C)C(=O)NCCC1=CSC(=N1)C2=CC(=CC=C2)F
| 0
|
CC(C)[C@@H]1CC=C[C@@H]2[C@@]1(CC[C@]3([C@H]2[C@](C(=O)C=C3)(C)O)C)CBr
| 0
|
CC1CC2=NC(=CC3=CC(=CC(=C23)O1)O)C
| 0
|
CCCCCCCNC(=O)CNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
CC(=C1[C@H]2CC[C@]3([C@@H](O3)CC[C@@]4([C@H](O4)C[C@@]2(CC1=O)C)C)C)C
| 0
|
C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=C(C=C3)[N+](=O)[O-])O
| 0
|
CC(CCCN/C(=C\1/CCOC1=O)/C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5
| 0
|
C1=NC2=C(N1)C(=S)N=C(N2)N
| 0
|
CCN1C=CC(=NC2=CC=C(C=C2)OC3=CC(=CC=C3)OC(F)(F)F)C4=C1C=C(C=C4)C(F)(F)F
| 0
|
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)C3=CC=C(C=C3)C#N)C4=NC(=NC=C4)N
| 0
|
COC1=CC=C(C=C1)S(=O)(=O)NCCCCNC2=C3C=NN(C3=NC=C2C#N)C4=CC=CC=C4
| 0
|
C1=CC=C(C=C1)OP(=O)(OCC2C=CC(O2)N3C=CC(=O)NC3=O)OC4=CC=CC=C4
| 0
|
COC1=CC=CC=C1C2=C(C(=O)C3=C(O2)C=CC(=C3)N)O
| 0
|
CC1CCN(CC1)COOC(C)(C)C
| 0
|
CN1C2=C(C=C(C=C2)OC)C=C3C1=NC4=C3C=C(C=C4)C#N
| 0
|
CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C
| 0
|
CC(C)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)(C)C
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)/C=C/C3=CC(=C(C=C3)O)OC
| 0
|
CCN1CC2=CC3=C(C=C2C4=CC=CC(=C41)C=C)OCO3
| 0
|
CC1(OC(=O)C(=CC2=CC3=CC=CC=C3C=C2)C(=O)O1)C
| 0
|
CCC/C(=N\OCC)/C1=C(CC(CC1=O)C2=CC(=CC=C2)C3CC(=C(C(=O)C3)/C(=N/OCC)/CCC)O)O
| 0
|
C1[C@@H]2C(=O)N[C@@H](C(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)CCCCN
| 0
|
C1=CC2=C(C=C3C(=C2N=C1)OC4=C(O3)C=CC=N4)OC5=C(N=CC=C5)Cl
| 0
|
CC(=CCCC1(C=CC2=C3C(=CC(=C2O1)O)C(=CC(=C3O)C(=O)OC)OC)C)C
| 0
|
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0
|
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)NC(=O)C3)C5=CC=CC=C5
| 0
|
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