smiles
string | label
int64 |
|---|---|
C1CN(CCN1CCO)C(C2=CC3=CC=CC=C3C=C2)C(=O)NC4=C(C=C(C=C4)Cl)C(=O)C5=CC=CC=C5
| 1
|
CC(=O)C1=CC(=CO1)[C@H]2[C@@]3(CC[C@@H]4[C@]5(C=CC(=O)C([C@@H]5C[C@H]([C@]4([C@@]36[C@H](O6)C(=O)O2)C)OC(=O)C)(C)C)C)C
| 1
|
CN(C(=O)COC(C1=CC=C(C=C1)F)P(=O)(O)O)O
| 1
|
CCCCN=C1N(C(=O)C(=O)S1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
CCC(/C=C/C1=C(C=C(C=C1)Cl)Cl)C2=C(C=C(C=C2)OC)OC
| 1
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC(=O)C5=CC=CC=C5C4=O)N)OC
| 1
|
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC3=CN(N=N3)CC(=O)OC
| 1
|
CC(C)(C)C1=NN(C(=C1)C(=O)N2CCN(CC2)C3=C(C=CC=N3)C(F)(F)F)CC4=CC=CC=C4
| 1
|
C1=CC=C2C(=C1)NC(=N2)NCCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
| 1
|
C1CC1(C2=CC=CC=C2)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)N4C=NC=N4
| 1
|
C1COCCN1CCCNC2=NC(=NC(=N2)N3CCOCC3)NCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=CN=C(N2)N
| 1
|
CC1=C(C(=O)C(=CN1)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)Br
| 1
|
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O
| 1
|
CS(=O)(=O)O.C1CC2(CCC1CNC(=O)CN)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC(=CC=C4)Cl)/C=C/C5=CC(=CC=C5)Cl
| 1
|
CCN(CC)CC(COC1=C(C2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C)C(C)C)O
| 1
|
C1=CC=C2C(=C1)C=CC(=C2O)C3=CC4=NC5=CC=CC=C5N=C4C6=CC=CC=C63
| 1
|
C1CCN2CCC[C@H]([C@H]2C1)CCCN=C3C=C4C(=NC5=CC=CC=C5N4C6=CC=CC=C6)C=C3NC7=CC=CC=C7
| 1
|
CNC1=NC(=C(N1C)/C=C/2\C=NC3=CC=CC=C32)O
| 1
|
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C
| 1
|
C/C=C/C=C/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
| 1
|
C[C@@H]1CC2[C@H](CO[C@]3(CC[C@H]([C@@H](CC4[C@H]([C@@H]1OC(=O)C)[C@H]2C3O4)C)OC)C)C
| 1
|
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC5=C(C=C4)OCO5)O
| 1
|
C1=CSC(=C1)C2=CN(N=N2)CCCCCC(=O)NO
| 1
|
COC1=C(C=CC(=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OCCCCN4C=NC=C4)OC)/CC2)OCCCCN5C=NC=C5
| 1
|
CC(CCCNC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)N)NC1=C2C(=CC(=C1)OC)C=CC=N2
| 1
|
COC1=C(C2=C(CC3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)C=C1)OC
| 1
|
CC(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC/C(=C/CO)/C3)O)(C)C
| 1
|
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]
| 1
|
CC1=CC(=CC(=C1)NC2=CC(=NC3=NC(=NN23)C(F)(F)F)C)C
| 1
|
CC1=NN(C(=C1C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)O)N)C#N)N5C=CN=C5)C6=CC=CC=C6
| 1
|
CC1(N=C(N=C(N1OCCCOC2=CC3=CC=CC=C3C=C2)N)N)C.Cl
| 1
|
CC1=CN=C(C=C1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)NC(C)(C)C)C
| 1
|
CCCCCCCCCCCCCCCC[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)C
| 1
|
C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)OC)C
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC=C3)NCCO
| 1
|
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC=CC=C4Cl)/C=C/C5=CC=CC=C5Cl
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)C(F)(F)F
| 1
|
CCCCCCCCCCCCC[C@@H](C[C@@H](C(C)(C)NC)O)O
| 1
|
C1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Br
| 1
|
COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=C(C=C3)C(=O)C)NC(=O)CN4CCN(CC4)C
| 1
|
CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@]3(CC[C@H]([C@](CC4[C@H]1[C@H]2C3O4)(C)O)OC)C)C)C
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC(=O)C4=CC=CO4
| 1
|
CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@]3(CC[C@H](C(=C)CC4[C@H]1[C@H]2C3O4)O)C)C)C
| 1
|
COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O
| 1
|
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
| 1
|
CCCCC/C=C/C(=O)O[C@H]1C[C@@H]2[C@@H](CCC[C@@H]2N[C@H]1C)CCCCC(CCC)O
| 1
|
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=C(C2=O)C(=C(C=C3)F)F
| 1
|
CCN(CC)CCCCCSC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
CCO[C@H]1[C@@H]([C@@]23C=C[C@@]([C@H]4C[C@@H]([C@@H]([C@H]4[C@H]2O1)C)OCC5=CC=C(C=C5)OC)(OO3)C)C
| 1
|
CCCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CCC
| 1
|
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC(=NC=C3)C(F)(F)F
| 1
|
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC=CC=C2Cl)/C(=O)OC
| 1
|
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/Cl
| 1
|
C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=COC=C6)C)O)OC[C@@]5(C=CC4=O)C)C
| 1
|
C1C(C1C(=O)NC2=NC(=CS2)C3=CC=CC=N3)C4=CC=CC=C4F
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)NC(=O)CN4CCN(CC4)C
| 1
|
CC(C)(C)C(=O)CN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)C3=CC=NC=C3
| 1
|
CCCCCC(C)NCC1=COC(=N1)C2=CC=C(C=C2)C
| 1
|
C1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=C(C(=O)C3=O)NCCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3CCN(CC3)CC4=CC=CC=C4)OC
| 1
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O
| 1
|
CC1=C[C@@](OC1=O)(/C=C(\C)/C[C@@H]2C=C(C(=O)O2)CCC(=C(C)C)C=O)OC
| 1
|
CCN(CC)CCCC(C)NC1=CC(=CC2=C1C=CC=N2)Cl
| 1
|
C1CC1CN2CC3=CC=CC=C3OC4(C2)CCN(CC4)CC5=CNC6=C5C=CN=C6
| 1
|
COC1=CC(=C(C=C1)O)C2=NC(=NC(=C2)C3=CC=CC=C3Cl)N
| 1
|
CC1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)O
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)NC(=O)CN4CCCCC4
| 1
|
CC1CC1C(=O)NC2CCN(CC2)CC3(CCCCC3)C4=CC=CC=C4
| 1
|
CC(C)N(C(C)C)C(=O)NC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CCN(CC3)C)C(=O)C4=CC=CC=C4
| 1
|
C1=C(NC(=N1)N)/C=C/CN
| 1
|
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CN=C4)OC(F)(F)F)C(F)(F)F
| 1
|
CC1=C(C2=C(C=C1)C3(C(=O)N2)NN=C(S3)C4=CC=CC=C4)C
| 1
|
CC1=CC=C(C=C1)NN2C3=C(C(C(=C2N)C#N)C4=CC5=CC=CC=C5N=C4Cl)C(=O)CC(C3)(C)C
| 1
|
CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2F)F)F)N)N)C.Cl
| 1
|
C1CCN(CC1)CC2=C(C=C(C=C2)CCCC3=CC=C(C=C3)F)O.Cl
| 1
|
C1=CC=C2C(=C1)C(=C(N2)O)C=NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@]3(CC[C@H](C(=C)CC4[C@H]1[C@H]2C3O4)OO)C)C)C
| 1
|
CC1=CC(=NC2=NC(=NN12)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)N4CCOCC4)C
| 1
|
CN1CCN(CC1)C2=NC(=NC(=N2)N3CCCCC3)NCCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
C1=CC(=CC(=C1)NC(=S)NC2=CC3=C(C=C2)N=CN=C3NC4=CC=CC(=C4)C(F)(F)F)C#N
| 1
|
CN(C)CCCC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl
| 1
|
CC1=CSC2=NC(=C(C(N12)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC(=CC=C4)Cl)/C=C/C5=CC(=CC=C5)Cl
| 1
|
COC1=NC2=C(C=C1)N=C(C3=CC=CN32)NCCCN4CCN(CC4)CCCNC5=NC6=C(N=C(C=C6)OC)N7C5=CC=C7
| 1
|
CCN(CC)CCNC1=NC=NC2=C1NC3=C2C=C(C=C3)Cl
| 1
|
C1C(=NN(C1(C(F)(F)F)O)C2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)F
| 1
|
C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)/C=C/C5=CC=CC=C5)C6=CC=CC=C6
| 1
|
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)C3=C(C=C(C=C3)OCC4=CC=CC=C4)O
| 1
|
CC(C)N1C=CN=C1/N=C(/NC2=CC(=C(C=C2)Cl)Cl)\N3CCCCC3
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)CO
| 1
|
CC(C)N\1CC(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)NC(=O)C(C)(C)C
| 1
|
COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)CCNC4=C2C6=C7C8=C(C9=C6C=C(C=C9)OC)C1=C(C=C8CCN7)OCO1
| 1
|
C1CCN(CC1)CC2=C(C=C(C=C2)CCC(=O)C3=CC=CS3)O
| 1
|
CC(=O)NC1=CC2=C3C(=CC4=CC=CC=C4N3C)N=C2C=C1
| 1
|
C1=CC=C(C=C1)C[C@@H]([C@@H](CSC2=NC=CC=N2)O)NS(=O)(=O)C3=CC=C(C=C3)Br
| 1
|
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](C3)(OO4)C)C
| 1
|
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