smiles
string | label
int64 |
|---|---|
CC(C)(C)OC(=O)NN1C(=O)C=C2C=C3C(=CC2=C1C4=CC=C(C=C4)OC)OCO3
| 0
|
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)/C(=N/O)/C2)C4=CC=CC=C4
| 0
|
C[N+]1=CN(C=C1)CCCCCCN2C=C[N+](=C2)C.[I-].[I-]
| 0
|
C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)C
| 0
|
C1CC1CNC2=NN3C(=NC=C3C4=CC=C(C=C4)C#N)C=C2
| 0
|
COC(=O)/C=C/CNC(=O)CN1C2=CC=CC=C2C(=N[C@@H](C1=O)COC(=O)NC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
| 0
|
C1CCC(CC1)[C@@H]2C=CCOO2
| 0
|
C[C@@H](CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2
| 0
|
C[C@H]1C=C[C@H](OO1)CCCO
| 0
|
C1COCCN1C2=CC(=NN2C3=CC=C(C=C3)N)C4=CC=C(C=C4)OC5=CC=CC=C5
| 0
|
CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)Cl
| 0
|
CC1=CC2=CC(=O)C=C3C2=C(O1)C=C(O3)C
| 0
|
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC(=O)C5=CC=CC=C5)O)O)O)C=CC=C3O
| 0
|
COC(=O)CCC(=O)N(CCN(CC1=CC=CC=C1)C(=O)CCC(=O)OC)CC2=CC=CC=C2
| 0
|
COC1=C(C=CC(=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)NS(=O)(=O)C
| 0
|
C1CSC(=S)N1CCC2=CC=CC=C2
| 0
|
COC1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CN
| 0
|
CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4F)/C(=O)N3
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)C3=CC(=CC=C3)C(F)(F)F
| 0
|
CC(C1=CC2=C(C=C1)N[C@H]3[C@@]24CCN5[C@@H]4C[C@@H]([C@@H]3CO)C(C5)C=C)C6=CN7CC[C@@]89[C@@H]7C[C@@H]6[C@@H]([C@@H]8NC1=CC=CC=C91)CO
| 0
|
CC1=C2C(=CC=C1)N3C(=CN2)N(N=C3C(=O)OC)C4=CC=CC=C4
| 0
|
C1COCCN1C2=NC(=NC(=N2)C#N)N(CC3=CC(=CC=C3)C(F)(F)F)C4C5CC6CC(C5)CC4C6
| 0
|
COC1=CC(=C(C(=C1)OC)/C=C/C(=O)C2=CC=C(C=C2)Cl)OC
| 0
|
CN1CCN(CC1)CC(COC2=CC=CC3=CC=CC=C32)O
| 0
|
CN(C)CC1=C(C2C3=CC=CC=C3C1C4=CC=CC=C24)CN(C)C
| 0
|
COC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)F)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
C1COCCN1C(=O)/C=C/C2=NC3=CC=CC=C3C=C2
| 0
|
CCCCCC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
| 0
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)F
| 0
|
C(C1C(C(C(O1)O)O)O)SC(F)(F)F
| 0
|
C1[C@H]([C@H](N(CO1)C2=CC=CC=C2)C3=CC=C(C=C3)Cl)OCC4=CC=CC=C4
| 0
|
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C
| 0
|
C1=CC=C(C=C1)CC(C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)N.Cl
| 0
|
C1CCN(CC1)CCN2C3=CC=CC=C3N(C2=N)CCOC4=CC=CC=C4
| 0
|
C[C@H]1C(=O)C(C(=O)S1)(C)C/C=C(\C)/CCC=C(C)C
| 0
|
C1=CC2=C(C=CC=N2)C(=C1)OCCCCNCC3=CC=C(C=C3)Cl
| 0
|
C1CN=C(N1)NC2=CC=C(C=C2)SC3=CC=CC=C3
| 0
|
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=N2)O
| 0
|
C[C@H](C/C=C/C(C)(C)OC)[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
|
CN1C2C(=CC3=C1C=C(C=C3)OC)C4=CC=CC=C4N2
| 0
|
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)Cl)C3=CC4=CC=CC=C4N=C3N5CCOCC5
| 0
|
COC1=CC=C(C=C1)C2C=C(NC(=S)N2)C3=C(C=CC(=C3)OC)OC
| 0
|
C1COCCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
C1CCN(CC1)CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)CN5CCCCC5)O
| 0
|
CCN(CC)CC1CN1CC2=CC=C(C=C2)Cl
| 0
|
CC1CCCN1C2=CC3=CC=CC=C3N=C2C
| 0
|
CC1=CC2=CC(=CC3=C2C(=N1)C=C(O3)C)OC
| 0
|
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)F)OCC#C
| 0
|
C/C=C/C1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC)OC)OC
| 0
|
C1CCC(CC1)CCC(N)P(=O)(O)O
| 0
|
C1=CC(=CC=C1CNC(=S)NC(=O)C2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)N
| 0
|
CC1=C(C(=O)C=CN1C)O
| 0
|
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)NN
| 0
|
CC1C(=O)C(C(=O)S1)(C)C
| 0
|
C1=CC=C2C=C(C=CC2=C1)SC(C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C5=CC=CC=C5C(=O)C4=O)O
| 0
|
C1[C@@H](C=C[C@]23[C@H]1N(C[C@H]2O)CC4=CC5=C(C=C34)OCO5)O
| 0
|
C1=CC(=C(C=C1Cl)OC(=O)CCC(=O)N)OC2=C(C=C(C=C2)Cl)Cl
| 0
|
C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(C=C4)Cl
| 0
|
C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC=CC=N4
| 0
|
C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)O)OCO4
| 0
|
C1CN2CC3=CC4=C(C=C3[C@@]15C2C[C@@H](C=C5)O)OCO4
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=C(C=C4)C(C)C
| 0
|
CCOC(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)Cl
| 0
|
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O
| 0
|
CCCCNC(=O)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CC
| 0
|
CCN1CCN(CC1)C(=S)NC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
CC1=C([C@@](SC1=O)(C)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
| 0
|
C1NC2=C(N1CCOCP(=O)(O)O)N=C(NC2=O)N
| 0
|
CCN(CC)C1=NC(=NC(=N1)NCCNC2=CN=C3C=C(C=CC3=C2)Cl)Cl
| 0
|
CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=C(N4)C=CC(=C5)O)O
| 0
|
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O
| 0
|
CN(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)N(CC3=CC=CC=C3)C#N
| 0
|
CCCC[C@]1(C[C@@H]([C@](OO1)(CCCC)OC)CO)C
| 0
|
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=C(C=C3)Cl)N=[N+]=[N-]
| 0
|
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)CNC(=O)CC(=O)O)CNC(=O)CC(=O)O
| 0
|
C1=CC=C(C=C1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
| 0
|
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(=O)CCC4(C)C
| 0
|
CCOC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)Br)C(F)(F)F)O
| 0
|
CCCCNC1=NC(=NC2=CC=CC=C21)C(Cl)(Cl)Cl
| 0
|
C1=NC2=NNN=C2C(=O)N1
| 0
|
C1[C@@H](C=C[C@]23[C@H]1N(C[C@H]2O)CC4=CC(=C(C=C34)O)O)O
| 0
|
CCN(CC)C(C1=C2C=C(C=CC2=NC=C1)OC)C3=NN=NN3C(C)(C)C
| 0
|
CC(=O)OC1=C2C(=CC(=C1OC)OC)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC
| 0
|
C1CSCN(C1=O)CCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
COC1=CC2=C(C(=CC(=O)O2)C3=CC(=C(C(=C3)OC)O)OC)C(=C1)OC
| 0
|
CCCCOC1=C(C(=O)C1=O)OCCCC
| 0
|
CC1=C(C=C(C=C1)[N+](=O)[O-])OP2(=S)NCCO2
| 0
|
C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=N)N)C(=N)N
| 0
|
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
CC1=C2C=CC=C(C2=NC(=N1)N=C(N)N)OC
| 0
|
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCNC4=C5CCCCC5=NC6=CC=CC=C64
| 0
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
| 0
|
CCN(CC)C(P(=O)(O)O)P(=O)(O)O
| 0
|
CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC=C2CNC=O
| 0
|
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C2=CC=CC3=CC=CC=C32
| 0
|
CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2
| 0
|
CCCC[C@@]1(C[C@@H]([C@@](OO1)(CCCC)OC)COC)C
| 0
|
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)N)C#N
| 0
|
C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O
| 0
|
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCO[C@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)C
| 0
|
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