smiles
string | label
int64 |
|---|---|
C1=CC(=C(C2=C1C=CC(=O)O2)O)O
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)Cl
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)NC2=[N+](C3=CC(=C(C=C3[N+](=C2C#N)[O-])F)F)[O-]
| 0
|
CCOC(C1=C(C=C(C=C1)Cl)Cl)C(=O)NC2=CC=NC3=CC=CC=C32
| 0
|
C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2C/C=C(/[C@@H](CC1)OO)\C)C
| 0
|
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
| 0
|
CC1=CC=C(C=C1)SC(C2=CC=C(C=C2)OC)C3=CC=CC=N3
| 0
|
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
| 0
|
C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)CO)C(=O)OCC3=CC=CC=C3)O
| 0
|
C1C[C@@H]2C3=C(C[C@H](N2C(=O)C1)COCC4=CC=CC=C4)C5=CC=CC=C5N3CC6=CC=CC=C6
| 0
|
C1CCN(C1)CCNC2=C3C4=CC=CC=C4NC3=NC5=C2C=C(C=C5)Cl
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H]4[C@@H](N2CC5=CC6=C(C=C35)OCO6)O4
| 0
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=COC=C3
| 0
|
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)/C=C/2\CCCN(S2(=O)=O)CC3=CC=CC=C3)NC(=O)N4CCOCC4
| 0
|
CCN(COOC(C)(C)C)C1=CC=CC=C1
| 0
|
C1CC[C@@H]2C[C@H]3CN(C2)CCCC/C=C\CCCC[C@@H]4[C@H]3CCN(C4)CCCC/C=C\C1
| 0
|
CC1=C(C(SC1=O)(C)C/C=C(\C)/CCC=C(C)C)O
| 0
|
CC1=C2C(C3(C4=CC=CC=C4N(C3=O)CCCCCCO2)O)(SC1=O)C
| 0
|
CC1(OC(=O)C(=CNC2=CC3=C(C=C2)N=CS3)C(=O)O1)C
| 0
|
C1=CC(=CC=C1CN2C=C[N+](=C2)CC3=CC=C(C=C3)F)F.[Br-]
| 0
|
CCOC(=O)/C=C/C(=O)N[C@@H](CCC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
| 0
|
CC1(OC(=O)C(=CC2=CC=CC3=CC=CC=C32)C(=O)O1)C
| 0
|
COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4CN)F)C(=O)C(CN2C5CC5)C(=O)O
| 0
|
CCNC(=O)C1=C(CSC1=NC2=CC3=CC=CC=C3C=C2)O
| 0
|
CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=CC=C4S
| 0
|
CC(C)CCNC(=O)CN=CC1=C(NC2=CC=CC=C21)O
| 0
|
C1=CC(=CC(=C1)S(=O)(=O)C2=C(C=CC(=C2)O)O)S(=O)(=O)C3=C(C=CC(=C3)O)O
| 0
|
CN(C)C1=CC=C(C=C1)CN2CC[C@H](C2)N3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58
| 0
|
C1CCN(C1)CC2=C(C=CC(=C2O)/C=N/NC(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 0
|
CC1=CC=C(C=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
CC(C)C(=O)O[C@@H]1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)OC)OCO4
| 0
|
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C)C(=O)C4=CC=CC=C4
| 0
|
C[C@]1([C@@H]2CC[C@@H](C2)C1(C)C)NC
| 0
|
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@H]2C(=O)C=C(C3=C)CCOC(=O)/C=C/C4=CC(=C(C=C4)O)O)(C)C
| 0
|
CCCC1CCC(CC1)N(CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=N4)N5CCOCC5)C#N
| 0
|
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
| 0
|
CCCCCCCCC[C@]1(CC[C@H](C(=O)O[C@](CC[C@H](C(=O)O1)C)(CCCCCCCCC)CO)C)CO
| 0
|
CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(F)(F)F
| 0
|
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=CC=C3)C(F)(F)F
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)OC(=O)C6=CN=CC=C6
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/N2
| 0
|
C[C@@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C=C
| 0
|
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]25[C@H](O5)C[C@@H](C3)[C@]6(C4)CO6)C)C(=O)OC
| 0
|
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)C2=NC3=CC=CC=C3S2
| 0
|
C1C(CC(=O)C2=C1NC3=C(S2)C=C(C=C3)Cl)C4=CC=C(C=C4)Cl
| 0
|
CCOC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)Cl)C(F)(F)F)O
| 0
|
C1=CC(=CC=C1CN2C=CN=C2)C3=CC=C(C=C3)CN4C=CN=C4
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
| 0
|
C1CCN(CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC=CC=C4)/C3=O)O
| 0
|
CCCCCCCCCCCN1CC2=CC3=C(C=C2C4=CC=CC(=C41)C=C)OCO3
| 0
|
C1C2CC3CC1CC(C2)(C3)NCCCNC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
| 0
|
C1=CC=NC(=C1)/C=C/C(=O)C2=CC=C(C=C2)O
| 0
|
CC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)N3C=C(N=N3)C4=CC=CC=C4)/C=C/C5=CC=CC=C5
| 0
|
CCCCOC1=C(C(=O)C1=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
| 0
|
CC(=O)OC12C(=CC(OO1)(C)C)C(=O)C(C(=O)C2(C)C)(C)C
| 0
|
CN1C2=C(C=C(C=C2)Cl)C(=C3C1=NC4=CC=CC=C43)N5CCC(CC5)N6CCCCC6
| 0
|
CC1=NC2=C(N1)C=CC=C2NCC3=CC=C(C=C3)OC
| 0
|
CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O)C
| 0
|
CC1=C2C(=C(C=C(C2=NC=C1)N[C@H](C)CCCN)OC)OC3=CC(=C(C=C3)Cl)Cl.C(CC(=O)O)C(=O)O
| 0
|
C1C(=[N+]2C=CC=CC2=N1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CN4C=C(C5=CC=CC=C54)C6=NC(=NC=C6)N
| 0
|
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=CC=C2)CC3=CC=CC=C3
| 0
|
COC1=CC2=C(C=C1)SC[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
|
CCC1=CC=C(C=C1)NCC2=CC=C(C=C2)C3OOC(OO3)C4=CC=C(C=C4)C
| 0
|
CO[C@H]1C[C@H]2[C@]3([C@@H](CN2CC4=CC5=C(C=C43)OCO5)O)[C@H]([C@@H]1Br)Br
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2)OC
| 0
|
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
| 0
|
CCCCCCC1=NN([N+](=N1)C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
| 0
|
CCN(CC)CC(CN1C=NC2=C(N=CN=C21)N)NCC3=CC=C(C=C3)OC
| 0
|
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
| 0
|
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
| 0
|
CCN(CC)CCNC(=O)C1=C(N=C(S1)C2=CC=CS2)C3=CC=CC=C3
| 0
|
C/C=C/C=C/C1=NC2=CC=CC=C2N3C1=CC=C3
| 0
|
CC(C)CNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O
| 0
|
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC)O
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=CC=C3)/O2
| 0
|
C1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=CN3)O
| 0
|
C[C@@H]([C@H]1C(=O)NC(=C)C(=O)N1C)OC
| 0
|
CC(C)(C)OC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)NC2=NC=CS2
| 0
|
CN(C)C1=CC=C(C=C1)/C=N/NC(=O)CCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCOC)O)O)O
| 0
|
CC/C=C(\C)/C=C/CCC[C@@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)C)OC
| 0
|
CSC1=NN(C=[N+]1C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
| 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=CC=C4Cl)C(C)C
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)NCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
CN(C1=NC2=CC=CC=C2S1)C(=O)C3=CN4C(=CN=C4C=N3)C5=CC=C(C=C5)C(F)(F)F
| 0
|
CSC1=CC=C(C=C1)C=C2C3=CC=CC=C3C(=O)N2C4=C(C=CC(=C4)Cl)N
| 0
|
CC1=NC2=NC=NN2C(=C1)NC3=CC4=CC=CC=C4C=C3O
| 0
|
CN1C2C(=CC3=C1C=C(C=C3)Br)C4=CC=CC=C4N2
| 0
|
C[C@@]1(CSC(=N1)C2=C(C=CC=N2)O)C(=O)O
| 0
|
CC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)O)CC=C(C)C
| 0
|
COC(=O)C1[C@@H](N([C@@H](C(C1=O)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
| 0
|
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H]([C@]3(C=C[C@@]2(OO3)C)[C@@H](C)CO)O)OCC4=CC=C(C=C4)OC
| 0
|
CCC(=O)O[C@H](C[C@@H](C)[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)OC)C)C)C)C=C(C)C
| 0
|
COC1=C(C=C(C=C1)CC2(C3=CC=CC=C3C4=NCCN42)O)OC
| 0
|
C1CCC(C1)C2=CC=C(C=C2)OC3=CC=C(C=C3)CN4CCS(=O)(=O)C4=O
| 0
|
CCOP(=O)(NC(C)C)OC1=NC=C(C=C1)C(F)(F)F
| 0
|
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