smiles
string | label
int64 |
|---|---|
CN(CC1=CC=CC=C1)CC2=CC=CC=C2CN
| 0
|
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCCCSC)O
| 0
|
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
| 0
|
CC1=NC2=NC=NN2C(=C1)NC3=CC4=C(C=C3)N=CC=C4
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(P(=O)(O)O)P(=O)(O)O
| 0
|
CCN(CC)CCCCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
| 0
|
CC(CCCN1C(=O)CNC1(C)C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=CC=C3)C(=C1)N.C(F)(F)(F)S(=O)(=O)O
| 0
|
CCN1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)OC)O
| 0
|
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
| 0
|
C1CCC(CC1)N2[C@@H]([C@@H](C2=O)NCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)/C=C/C6=CC=CC=C6
| 0
|
CSC1=NC(=NC(=C1)CSC2=CC=C(C=C2)Cl)C3=CC=CC=N3
| 0
|
C1=CC(=CN=C1)C(=O)OC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)Cl
| 0
|
C1=CC=C(C=C1)C(=O)OCCCC2=C(C(=NC(=N2)N)N)C3=CC(=CC=C3)Cl
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4
| 0
|
C1CCN(C1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
C1CCN(CC1)C2=CC=C(C=C2)NC3=C(C(=O)C3=O)NC4=CC=C(C=C4)N5CCCCC5
| 0
|
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O
| 0
|
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)CCC7=CC=C(C=C7)O
| 0
|
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1CCCCC1)O
| 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)Br)C(C)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)C(F)(F)F
| 0
|
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)N6C=CC=C6
| 0
|
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)Cl
| 0
|
C1=CC=C2C(=C1)C=CC(=C2C3=CC4=NC5=CC(=C(C=C5N=C4C6=CC=CC=C63)Cl)Cl)O
| 0
|
CCCCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=C)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1O)O)(C)C)C
| 0
|
C1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
| 0
|
C1=CC=C(C=C1)CONC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
| 0
|
C1=CC=C(C=C1)COC(=O)NCCCCN2C=CC(=O)NC2=O
| 0
|
CCCCN1CC2=CC3=C(C=C2C4=CC=CC(=C41)C=C)OCO3
| 0
|
CCN(CC)CC(CN(CC)CC)OC1=C2C=CC(=CC2=NC=C1)Cl
| 0
|
C1C2C3C4C1C5C2C6C3C4C5(N6CC7=CC=CC=C7)O
| 0
|
C1N(C(=O)C2=CC=CC=C2S1)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=C(C=CC=C4C)C
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)N3C=NC=N3)Cl
| 0
|
CCCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N/N=C(\C=C\C4=CC5=C(C=C4)OCO5)/C6=CC=C(C=C6)OC
| 0
|
CCOC(=O)C1=C(N(C(=O)NC1C2=CC(=CC=C2)[N+](=O)[O-])CCCCCC(=O)O)C
| 0
|
CC1(OC(=O)C(=CC2=CC(=C(C(=C2)OC)OC)OC)C(=O)O1)C
| 0
|
CCN(CC)C1=CC=C(C=C1)N=C(N)N
| 0
|
C1=CC=C(C=C1)COCC(CNCC2=CC=CS2)O
| 0
|
C1=CN=CC2=C1N=C(N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
| 0
|
C[C@H]1[C@H](C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)OC)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)O)O)O
| 0
|
C1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)C(=O)C3=CC4=C(C=C3)OCO4
| 0
|
CCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)NC(=O)NC3=CC=C(C=C3)Cl
| 0
|
CC(=O)OCC(=O)OC1=C2C(=CC(=C1OC)OC)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC
| 0
|
C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC=C(C=C3)Br)/O2
| 0
|
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl
| 0
|
CCC1=C(C(=O)C=CN1CC)O
| 0
|
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=CC=C3
| 0
|
C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5
| 0
|
CC(C)(C)OC(=O)N[C@H](C1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
| 0
|
COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)C2=CC=CC=C2C(=O)N3CCCCC3
| 0
|
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=C(C=CC=C3Cl)Cl)CCCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
CCCOC1=CC=C(C=C1)C2N=C(N=C(N2C3=CC(=CC=C3)Cl)N)N
| 0
|
C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)F)C4=CC=CC=N4
| 0
|
CCOC(=O)C1=CN=C2C(=C1NCCCCNS(=O)(=O)C3=CC=C(C=C3)OC)C=NN2C4=CC=CC=C4
| 0
|
CCN(CC)CCCCOC1=CC2=C(C=C1)N=CC=C2
| 0
|
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)N
| 0
|
CCCCOC1=C(C(=O)C1=O)NCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
C1=CC2=C(C(=C1)O)C(=CN2)C3=NC(=NC=C3)N
| 0
|
CCCCCC1(C[C@@]2(CCO[C@@H]2OO1)C)C
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=NC3=CC=CC=C3C=C2)OC)OC
| 0
|
C1=CC(=CC=C1C2=NC=C(C=C2)C3=CC=C(O3)C(=N)N)C(=N)N
| 0
|
CC1=CC(=C(C=C1C)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC)C
| 0
|
CC(=C)[C@@H]1CC[C@]2([C@@H](O2)CC[C@@]3([C@H](CCC(=C)[C@H]3CC4=C(C=CC(=C4)C(=O)O1)O)Br)C)C
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC(F)(F)F)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
| 0
|
C1=CC=C(C=C1)CNCC(COCC2=CC=CC=C2)O
| 0
|
C1=CC2=C(C=C1N)C(=O)C=CN2
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F
| 0
|
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)C(=O)OC
| 0
|
CN1C=C(C(=O)C=C1CN2CCCCC2)O
| 0
|
CC(C)(C)N1C(=NN=N1)C(C2=C3C=C(C=CC3=NC=C2)OC)N4CCCC4
| 0
|
CCN(CC)CCC(C)COC1=C(C=C(C2=C1N=CC=C2)Cl)I
| 0
|
COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC
| 0
|
CC/C(=C/C(=O)O[C@H]1[C@H]2[C@H]([C@H](CC(=O)C2=C)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)CC(C)(CC)O)/C
| 0
|
C1CN(CCN1CCO)C2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
CC1=C2C(=CC=C1)[C@@H]3[C@H](C[S@]2=O)[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
| 0
|
CC1CCCN1[C@@H](C(=O)NC2=NC=CS2)NC(=O)OC(C)(C)C
| 0
|
C1=CC2=C(C=C3C(=C2N=C1)OC4=CC(=C5C=CC=NC5=C4O3)Br)Br
| 0
|
COC(=O)C1=CN=C2C(=C1NCCCCN)C=NN2C3=CC=CC=C3
| 0
|
CC1=CC=CC=C1OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
C=CCNC(=O)C1[C@H]2CC[C@@H](C1C(=O)O)O2
| 0
|
CC1=C([C@@](SC1=O)(C)CC=C(C)C)O
| 0
|
C1CC1(C2=CC=CC=C2)C(=O)NC3=C(C=CC(=C3)Cl)N4C=NC=N4
| 0
|
COC1=CC(=CC(=C1OC)OC)/C=C/C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC
| 0
|
CN(CC1=CC=CC=C1)CC2=CC=C(C=C2)CN
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)O
| 0
|
CC1=NC2=CC=CC=C2C(=N1)NC3=CC=CC(=C3)C(F)(F)F
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)CN3CCOCC3)O
| 0
|
CC1CCN(CC1)C(=S)N/N=C/C2=CC=CO2
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)F)/O2
| 0
|
C=CCOC[C@H]1CC2=C([C@H]3N1C(=O)C[C@@H](C3)C=C)N(C4=CC=CC=C24)CC5=CC=CC=C5
| 0
|
C1=CC(=CC=C1C2=NC=C(C=C2)C(=N)N)C3=NC=C(C=C3)C(=N)N
| 0
|
CC1=NC(=CC(=N1)NCCCN2C=CN=C2)C3=CN=CC(=C3)C4=CC=C(C=C4)F
| 0
|
CC(C)[C@@H](C(=O)NC1=NC=CS1)NC(=O)OC(C)(C)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=CC=C3)F
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC(F)(F)F)C(=C1)N.C(F)(F)(F)S(=O)(=O)O
| 0
|
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