smiles
string | label
int64 |
|---|---|
CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
| 1
|
C1CSC(N(C1=O)CCCCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(C3CCC3)C4=NC(=NC=C4Br)C#N
| 1
|
C1CN=C(N1)NC2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)NC5=NCCN5
| 1
|
C=CCNC(=S)NCCNC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
CC1(NC2=CC=CC=C2C3=NC4=CC=CC=C4N31)C5=CC(=CC=C5)OC
| 1
|
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)N3C=CN=C3)Cl
| 1
|
CC1=CC=C(C=C1)C2=NN(C(C2)(C(F)(F)F)O)C3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CC1=CC(=O)C(=C(N1)C)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
| 1
|
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@@H](CO)C(=O)O)OC
| 1
|
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N
| 1
|
CC1=CC(=NO1)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3
| 1
|
CC1=CC=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC=C(C=C3)C)/CNC2
| 1
|
CC(C)(C)NCC1=C(C=C(C=C1O)C2=CC=C(C=C2)Cl)NC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)NC6=CC=CC=C6
| 1
|
COC1=C(C=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=CC5=CC=CC=C54)OC
| 1
|
CC1(N=C(N=C(N1OCCC2=CC(=CC=C2)C(F)(F)F)N)N)C.Cl
| 1
|
CCC(/C=C/C1=CC=CC=C1Br)C2=C(C=C(C=C2)OC)OC
| 1
|
C1=CC=C(C=C1)CCCC2=C(C(=NC(=N2)N)N)C3=CC(=CC=C3)Cl
| 1
|
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC3=CC=CC=C3OC2=O)OC)OC
| 1
|
C1=CC=C(C=C1)C(=O)N(CCC(C2=CC(=C(C=C2)Cl)Cl)P(=O)(O)O)O
| 1
|
COC(=O)C3=C(NC2=CC1=CC=CC=C1C=C2)SCC3=O
| 1
|
C[C@H]1[C@@H]2CCC(=C)[C@H](CC/C(=C/[C@@H]2OC1=O)/C)O
| 1
|
CC(C)N1C2=C(C=N1)C(=CC(=N2)C3CC3)C(=O)NCC4=CC=CC=C4OC
| 1
|
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)C
| 1
|
CCCCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)F)C(=O)OCC
| 1
|
C[C@]12CC[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCOS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)NC(=O)CN4CCN(CC4)C
| 1
|
CC1=CC(=NC2=C1C=CC(=C2)O)NC3=CC=C(C=C3)OCC4=CC=CC=C4
| 1
|
C[C@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@]3(C(=O)C=C1O3)C)COC(=O)C)OC(=O)C(=C)C
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3CCOCC3)C4=NC(=NC=C4Br)C#N
| 1
|
C[C@]12CC[C@H]([C@]3(C1[C@@H](C=C4C3=CC(=O)OC4)OC2=O)C)O
| 1
|
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)OC
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)NC(=O)C4=CC=CC=C4Cl
| 1
|
C1=CC(=CN=C1)C(=O)NNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
C/C/1=C\CC[C@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)O
| 1
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
| 1
|
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=C4C=CC=N7)CC8=CC=CC=C8
| 1
|
C=CC(/C=C/C1=CC=CC=C1C(F)(F)F)C2=C(C=C(C=C2)Cl)Cl
| 1
|
C1=CC(=CC(=C1)COC2=CC=C(C=C2)C(=N)N)COC3=CC=C(C=C3)C(=N)N
| 1
|
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C(=C3O2)CNCCC4=C(C=C(C=C4)Cl)Cl)O)O)O)O)O
| 1
|
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
| 1
|
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)C4=CN=CC=C4)C5=CC=CC=C5
| 1
|
C[C@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]1CC[C@]([C@H]3CCC2=C)(C)C#N)C=C(C)C
| 1
|
CCOC(=O)C1=C(N(C2=C(C1C3=C(N(N=C3C)C4=CC=CC=C4)N5C=CN=C5)C(=O)CC(C2)(C)C)C6=CC=C(C=C6)OC)N
| 1
|
C1=CC(=C(C=C1NC2=C3C=CC(=CC3=NC=C2)Cl)CNCCCO[N+](=O)[O-])O.Cl
| 1
|
COC1=C(C=C(C=C1Cl)C(=O)NCCCNC2=NC3=CC=CC=C3N2)Cl
| 1
|
CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)OC4(CCC(=CC4)C)C(C)C)O
| 1
|
CCCOC1=CC=C(C=C1)/C=C/C(=O)NC2=CC(=C(C=C2)NC(=O)CC3=CC=C(C=C3)C)C(=O)C4=CC=CC=C4
| 1
|
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=CC(=CC=C3)Br)/N)O
| 1
|
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC#N
| 1
|
CCOC(=O)/C=C\1/CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C
| 1
|
C1CN(CCN1CC2=NC(=C(O2)N3CCOCC3)CC4=CC=CC=C4)C5=C6C=CC(=CC6=NC=C5)Cl
| 1
|
CCOC(=O)NC(=NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C(C)C
| 1
|
COC1=CC=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=CC(=C4)C#N
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC(=O)CN4CCCCC4
| 1
|
COC1=CC=C(C=C1)NC2=NC=CC(=N2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
CN(C(=O)CCC(C1=CC(=C(C=C1)F)F)P(=O)(O)O)O
| 1
|
CC(=O)O[C@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
| 1
|
C1=CC(=C(C=C1N/C(=N/C2=NC=CN2)/N)Cl)Cl
| 1
|
CCCCCCCCCCCCCCCCCCOC(=O)C[C@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
| 1
|
CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3.Cl
| 1
|
C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(O3)C=CC(=C4Cl)O)C)CCCC2(C)C
| 1
|
C1COCCN1CCNC(=O)C(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
COC1=C(C=C(C=C1)C2N(C(=O)CS2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 1
|
CC1=CC=C(O1)C2=NC(=CS2)CN(CC3=CC=CC=N3)C(C)C
| 1
|
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)OC
| 1
|
C[C@@H]1CCC2[C@]3(CO3)C(=O)O[C@H]4[C@@]25C1CC[C@](O4)(OO5)C
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3CCCC3)C4=NC(=NC=C4Br)C#N
| 1
|
C1CN=C(N1)NC2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=NCCN4
| 1
|
C1=CC(=CC=C1N)S(=O)(=O)C2=C(C=CC(=C2)O)O
| 1
|
C1CCN2CCC3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=CC=CC=C78
| 1
|
C[C@@H]1CC[C@H]2[C@H](CO[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)COC[C@H]5CO[C@H]6[C@]78[C@H]5CC[C@H]([C@@H]7CC[C@@](O6)(OO8)C)C
| 1
|
CCC(/C=C/C1=CC=C(C=C1)OCC=C)C2=C(C=C(C=C2)OC)OC
| 1
|
C1=CC(=C(C=C1Cl)OC(=O)CCCC(=O)O)OC2=C(C=C(C=C2)Cl)Cl
| 1
|
COC1=CN=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC=C3)NCCCCCO
| 1
|
CCN1CCN(CC1)C2=NC=CC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CC1=C(N2C(=NC=N2)N=C1C)NC3=CC4=CC=CC=C4C=C3
| 1
|
C1C2=C(C=C(C=C2)Br)N(C(=O)CO1)CC3=CC=C(C=C3)C(F)(F)F
| 1
|
COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6
| 1
|
COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=CC=C4
| 1
|
CC1=CC(=C(N=C1)Cl)C(C(=C)C#N)O
| 1
|
C1CC2(CCC1C/C=N/N)OC3(C4CC5CC(C4)CC3C5)OO2.Cl
| 1
|
COC(=O)CCCC1=C(C(=NC(=N1)N)N)C2=CC(=CC=C2)Cl
| 1
|
C1COCCN1C2=C(N=C(O2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)CC5=CC=CC=C5
| 1
|
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCSC)O
| 1
|
CCN(CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
| 1
|
C1COCCN1C2=NC=CC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CSC1=CC=C(C=C1)CC2(C3=CC=CC=C3C4=NCCN42)O
| 1
|
COC1=C(C=CC(=C1)C2N(C(=O)CS2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 1
|
CC(C)N(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
| 1
|
COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43)OC
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC(=CC=C3)C(=O)NCCO
| 1
|
CN\1CC(=O)N/C1=N/C(=NC2=CC(=C(C=C2)Cl)Cl)N
| 1
|
COC1=NC2=C(C(=C1)NC3(CC3)CCCN)N=CC=C2
| 1
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F)OC
| 1
|
CN(C)C12CCNC(C(C1)C3=CC=C(C=C3)F)C(C2)C4=CC=C(C=C4)F
| 1
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)N3C=CC=N3
| 1
|
CN(C)CCNC(=O)C(=O)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.