smiles
string | label
int64 |
|---|---|
CC1=CC=C(C=C1)CN2C(=CC(=O)C(=C2C3=CC=CC=N3)C(=O)OC)C4=CC=CC=N4
| 0
|
CN(C)CC1=CC=C(C=C1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=CC=C(C=C4)Cl
| 0
|
C[C@H](C[C@H](C=C(C)C)OC(=O)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
| 0
|
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
| 0
|
CN1C2=C(C=C(C=C2)F)C=C3C1=NC4=CC=CC=C43
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CN=CC=C2)OC)OC
| 0
|
COC1=C(OC2=C(C1=O)C=C(C=C2)N)C3=CC=CC=C3F
| 0
|
CCN(CC)CC(CN1C=NC=N1)NCC2=CC=C(C=C2)OC
| 0
|
CC1=NC(=CC=C1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C3=CC=C(C=C3)F)Cl
| 0
|
C1=CC(=CC(=C1)Cl)/C=C/C(=O)C2=CC=C(C=C2)O
| 0
|
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4CCN(CC4)C5=CC=CC=C5Cl)O
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)F
| 0
|
CC(C)(C)N1C(=NN=N1)C(C2=C3C=C(C=CC3=NC=C2)OC)N(C)C
| 0
|
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)C(F)(F)F
| 0
|
C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)CSCCCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)O
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23)OC)OC
| 0
|
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
CC(C)(C)C1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=CS2
| 0
|
CC1C(=O)N(CS1)CCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
COC1=CC(=C(C=C1/C=C/C(=O)/C=C/C2=CC=C(C=C2)Br)OC)OC
| 0
|
COC1=CC(=CC(=C1OC)OC)COC2=C(C=CC(=C2)CC3=CN=C(N=C3N)N)OCC4=CC=CC=C4
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=CC=C3C(F)(F)F
| 0
|
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O
| 0
|
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C=C3C1=NC4=CC=CC=C43
| 0
|
C1CN(CCN1C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
CC(C)(C)C(=O)CN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)C3=C(C=C(C=C3)O)O
| 0
|
C[C@@H]([C@H](C1=CC=C(C=C1)C(F)(F)F)O)NC2=CC=CC=C2
| 0
|
CCCC[C@@]1(C[C@@H]([C@@](OO1)(C)OC)C(=O)OC)C
| 0
|
CC(C)CC1CC(=CCC12C(=O)C(C(=O)C(C2=O)(C)C)(C)C)CCC=C(C)C
| 0
|
C1CN(CCN1)CC2=CC=C(C=C2)C(C3=CC(=CC=C3)Cl)N4C=CN=C4
| 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)Cl)C(C)C
| 0
|
C1C(O1)COC2=CC=CC=C2
| 0
|
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)COC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=CC=C5)O)OC)OC
| 0
|
CCCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
C1=CC=C(C=C1)CN2C=C(N=C2)CCN
| 0
|
CC1=CCCC2(C1=C(C(=O)C3=C2C=C4C(=O)C=CC(=O)C4=C3)O)C
| 0
|
C1=CC(=C(C=C1C(=O)NO)O)O
| 0
|
COC1=C(C(=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)OC)OC
| 0
|
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4C(=O)C5=CC=CC=C5C4=O)O
| 0
|
CCOP(=O)(NC(C)C)OC1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-]
| 0
|
C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=C(O3)C=CC=N4
| 0
|
C1COCCN1C2=CC=C(C=C2)NC3=CC=NC4=CC5=CC=CC=C5C=C34
| 0
|
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)OC
| 0
|
COC1=CC(=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC)OC
| 0
|
CC(C)CCNC(=O)[C@H](CCC1=CC=CC=C1)N=CC2=C(NC3=CC=CC=C32)O
| 0
|
CN1C2=C(C=C(C=C2)F)C=C3C1=NC4=C3C=C(C=C4)C#N
| 0
|
C1CCCC2(CC1)OOC(OO2)C3=CC=C(C=C3)Cl
| 0
|
CC1=NC=CN1CCCOC2=C(C=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC(=C(C=C4)OCCCN5C(=NC=C5)C)OC)/CC3)OC
| 0
|
COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC=C(C=C2)O)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)O
| 0
|
CC1=C2C(=NC=C1)C3=CC=CC=C3N2
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCN4CCOCC4)O)O)O
| 0
|
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)O)OC
| 0
|
CN1CC2=CC(=C(C=C2C3=CC=CC(=C31)C=C)O)O
| 0
|
C/C(=C/C1=CC=CC=C1)/S(=O)(=O)C2=CC=CC=C2
| 0
|
CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1=C(NC2=C1C=C(C=C2)Cl)O
| 0
|
CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)NC(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3
| 0
|
C1=CC=C2C(=C1)C=C(C(=N2)Cl)/C=C/C(=O)C3=CC=C(C=C3)Br
| 0
|
C[C@H](C/C=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)O)C)O)C)C
| 0
|
CC(C)CCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC
| 0
|
CC(C)(C)CCN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
| 0
|
CC/C(=N/NC(=S)N)/C(C)CC=C(C)C
| 0
|
CC(C)(C)C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Br
| 0
|
CCCCC1(C[C@@H]([C@](OO1)(C)OC)C(=O)OC)CCCC
| 0
|
CCCCCCC1(N=C(N=C(N1C2=CC(=CC=C2)Cl)N)N)C
| 0
|
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3C[C@@H]2OC(=O)C)C(=O)OC)C)O)(C)C
| 0
|
COC12CCCCC1C3CCCCC3(OO2)O
| 0
|
CC(C)(C)C(=O)/C=C\1/C2=CC=CC=C2NC1=O
| 0
|
C[C@@H](CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC
| 0
|
C1CCC(C1)NCC(COCC2=CC=CC=C2)O
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC)OC)OC
| 0
|
COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl)OC
| 0
|
CC1CCC(CC1)N
| 0
|
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
| 0
|
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC=C(C=C3)Cl
| 0
|
CCOC1=CC=CC=C1N2CCN(CC2)CC(COC3=C(C4=C(C=C3)[C@]5(CCCC([C@@H]5CC4)(C)C)C)C(C)C)O
| 0
|
C1CN(CCN1CC2=C(C=CC(=C2O)C=O)O)C3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
CCOC(C1=C(C=C(C=C1)Cl)Cl)C(=O)NC2=CC3=C(C=C2)N=CC=C3
| 0
|
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)OC(=O)C)C
| 0
|
CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC=C2CN
| 0
|
COC1=CC=CC=C1C2=C(C(=O)C3=C(O2)C=CC(=C3)N)OC
| 0
|
CC(=C1[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@H](C[C@@]2(CC1=O)C)OC(=O)C)C)C
| 0
|
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)C6=CC(=CC(=C6)C(=O)OC)C(=O)OC
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)SC)/N2
| 0
|
COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)OC)C(=O)N3CCCCC3
| 0
|
C/C/1=C/C[C@@]2(CC(=O)C([C@H]2C/C=C(/[C@@H](CC1)OO)\C)C(C)C)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)F
| 0
|
C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CC=C3)C(=O)NCCCN4C=CN=C4
| 0
|
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C=C\C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
| 0
|
CC(C)(C)OOCN1CCN(CC1)C2=CC=CC=C2
| 0
|
C1=CN(C=C(C1=O)O)CC(C(=O)O)N
| 0
|
C1=CC=C2C(=C1)NC(=N2)NC(=O)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl
| 0
|
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2
| 0
|
CC1(OC(=O)C(=CC2=C(C=CC(=C2)OC)OC)C(=O)O1)C
| 0
|
CCCCCCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
CN(C)C(=O)C1=CC2C3=CC=CC=C3C1C4=CC=CC=C24
| 0
|
C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)Cl
| 0
|
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)CCCC(=O)O)CCCC(=O)O
| 0
|
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