smiles
string | label
int64 |
|---|---|
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
| 1
|
C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)N=C(N)N)N=C(N)N.Cl
| 1
|
C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)NC4=NCCN4.Cl
| 1
|
C1CCC(CC1)C(=O)CN(CCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=NC=CN=C4
| 1
|
C1CC1CN(CCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)CCN
| 1
|
CN1CCN(CC1)CC2=C(C=CC(=C2O)/C=N/NC(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 1
|
CN(C)CCCNC1=CC=C(C=C1)C(=O)C2CC2C3=CC=C(C=C3)Cl
| 1
|
C1CN(C2=C1C=C(C=C2)C(F)(F)F)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
| 1
|
C1COC(=N1)C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1CN(CCN1CCC(=O)N/N=C/C2=CC=CC=C2O)C3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CCN1CCN(CC1)C2=NC(=NC(=C2)C)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)Br
| 1
|
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)OC(=O)C)OC(=O)C)C)C)C
| 1
|
CN1CCN(CC1)C2=NC(=NC(=N2)N3CCCCC3)NCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
CC1=CC(=NC(=N1)NCCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
| 1
|
CN1CCN(CC1)C2=NC(=NC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)N5CCOCC5
| 1
|
CC(C)(C)CC(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)NC(=O)C4=CC=CC=C4
| 1
|
C1=CC=C(C(=C1)N2C(=O)C(=O)N(C2=S)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
| 1
|
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)OC)OC)OC
| 1
|
C1CC2(CCC1CN3C=CN=C3)OC4(C5CC6CC(C5)CC4C6)OO2.Cl
| 1
|
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)OC5=CC=C(C=C5)F)C6=CC=CC=C6
| 1
|
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5
| 1
|
C1N(C(=O)C2=CC=CC=C2S1)CCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C/C(=N\NC(=S)NCCNC1=C2C=CC(=CC2=NC=C1)Cl)/CC(=O)C3=CC(=C(C=C3)Cl)Cl
| 1
|
CCC(C)C1=C2C(=CC(=C1)C3OCC(OO3)C(=C)C4=CC=C(C=C4)F)C=C(C(=O)O2)C(=O)OCC
| 1
|
C1=CC(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)CO
| 1
|
CC(C)N1CCN=C1NC(=NC23CC4CC(C2)CC(C4)C3)NC5=CC(=C(C=C5)Cl)Cl
| 1
|
CCC1=CC(=C(N=C1)Cl)C(C(=C)C#N)O
| 1
|
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)Br)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
C1CCCC(CCC1)NCC(C2=CC(=C(C=C2)Cl)Cl)O
| 1
|
C1=CC(=CC=C1NC2=C3C=CC(=CC3=NC=C2)Cl)NC4=NC(=NC(=C4)N)N
| 1
|
CC(C)N=C(C1=CC2=C(C=C1)C=C(O2)CCCCCC3=CC4=C(O3)C=C(C=C4)C(=NC(C)C)N)N
| 1
|
CC1=CSC2=NC(=C(C(N12)C3=CC=C(C=C3)OC)C(=O)/C=C/C4=CC=C(C=C4)F)/C=C/C5=CC=C(C=C5)F
| 1
|
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])O
| 1
|
CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)C2CC2C3=CC=C(C=C3)Cl
| 1
|
CC(C)N=C(C1=CC2=C(C=C1)OC(=C2)CCC3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N
| 1
|
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC(=CC=C3)Cl
| 1
|
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC(=CC=C3)Cl
| 1
|
C1=CC=C(C=C1)/C=N/N=C(/CC(C2=CC3=CC=CC=C3C4=CC=CC=C42)O)\N
| 1
|
C1CN=C(N1)C2=CC3=C(C=C2)C=C(O3)CCC4=CC5=C(O4)C=C(C=C5)C6=NCCN6
| 1
|
C1CN(CCN1C2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)C(=N)N
| 1
|
CO[C@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2[C@@H](C4=CC5=C(C=C34)OCO5)O)O
| 1
|
C1CCN(CC1)C23CC(C(C(C2)C4=CC=C(C=C4)Cl)C(C3)O)C5=CC=C(C=C5)Cl
| 1
|
CN(C(=O)COC(C1=CC=C(C=C1)OC)P(=O)(O)O)O
| 1
|
C1CN=C(N1)C2=CC3=C(C=C2)C=C(O3)CC4=CC5=C(O4)C=C(C=C5)C6=NCCN6
| 1
|
C1=CC=C(C=C1)/C=N/N=C(/CC(C2=CC=CC3=CC=CC=C32)O)\N
| 1
|
C1=CC(=CC=C1C2=CN=C(N=C2)C3=CC=C(C=C3)C(=N)N)C(=N)N
| 1
|
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C(C/C(=N/N=C/C4=CC=C(C=C4)F)/N)O
| 1
|
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)F)N)C#N)C4=CC5=CC=CC=C5N=C4Cl)C(=O)C1)C
| 1
|
C[C@@]1(CCC2=C(C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)CO)O)C)C=C
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
CCC(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Cl
| 1
|
C1COCCN1CCNC2=NC(=NC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)N5CCOCC5
| 1
|
C1CCN(CC1)C2=NC(=NC(=N2)NCCCN3CCOCC3)NCCCNC4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
CCC(CC)C(=O)NC(=NC(C)C)/N=C/1\NC(=O)CN1C2=C(C(=CC=C2)Cl)Cl
| 1
|
CC(C)(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Cl
| 1
|
C1CCN(CC1)C23CCNC(C(C2)C4=CC=C(C=C4)Cl)C(C3)C5=CC=C(C=C5)Cl
| 1
|
C1COCCN1C2=NC3=CC=CC=C3C=C2C4CC(=NN4C=O)C5=CC=C(C=C5)Cl
| 1
|
C1CCN(C1)C23CCNC(C(C2)C4=CC=C(C=C4)Cl)C(C3)C5=CC=C(C=C5)Cl
| 1
|
CCOC(=O)C1=CC2=C(C(=CC(=C2)C3OCC(OO3)C(=C)C4=CC=C(C=C4)C)C)OC1=O
| 1
|
C1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)N=CN=C3NC4=CC=CC(=C4)C(F)(F)F
| 1
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
| 1
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)SC3=CC=C(C=C3)Cl
| 1
|
C1CCN(CC1)CC2=C(C=CC(=C2O)/C=N/NC(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 1
|
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47)CCOC8=CC=CC=C8
| 1
|
CC1(COC(=N1)C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C
| 1
|
C[C@@H](C1=CC=CC=C1)NC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
C[C@@H]1CCC2[C@@](C(=O)O[C@H]3[C@@]24C1CC[C@](O3)(OO4)C)(CBr)Br
| 1
|
C1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)CCNC4=C5C=CC(=CC5=NC=C4)Cl)N6CCCCC6
| 1
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
| 1
|
C1CN(CCC1NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=C6C=CC(=CC6=NC=C5)Cl
| 1
|
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC(=CC(=C4)Cl)Cl
| 1
|
CCC1=NC2=NC=NN2C(=C1)NC3=CC4=CC=CC=C4C=C3
| 1
|
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CCC1=C(C(=O)C=CN1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)OCC4=CC=CC=C4
| 1
|
CCCCNC(=O)C(=O)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
C1CCC2(CC1)OOC3(CCCCC3)OOC4(CCCCC4)OO2
| 1
|
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)C(F)(F)F
| 1
|
C1=CC(=CC(=C1)C(F)(F)F)C2=NC3=C(N2)C=CN=C3NCC4=CC=NC=C4
| 1
|
C1CCCC(CC1)NCC(C2=CC(=C(C=C2)Cl)Cl)O
| 1
|
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC(=C(C=C4)Cl)Cl)O
| 1
|
C[C@@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C3=CC=CC=C3)OC
| 1
|
COC1=CC(=CC(=C1OC)OC)COC2=CC=C(C=C2)CC3=CN=C(N=C3N)N
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=CC=C4
| 1
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)Br
| 1
|
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=CC=C2OC3=CC=C(C=C3)OC(F)(F)F
| 1
|
CC1=C(C(=O)C(=CN1)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
| 1
|
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC(=CC=C2)OC3=CC=C(C=C3)OC(F)(F)F
| 1
|
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC=CC(=C3)C(F)(F)F
| 1
|
C1=CC(=CC=C1S(=O)(=O)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
| 1
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCOCN4C=CC(=O)NC4=O
| 1
|
COC1=C(C=C(C=C1)C2N(C(=O)CS2)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)C(=O)N
| 1
|
C1=CC(=CC2=NC=C(C=C21)NCCNC3=NC(=NC(=N3)Cl)NCC(C4=C5C=CC(=CC5=NC=C4)Cl)N)Cl
| 1
|
CC1=CC=C(C=C1)/C=N/N=C(/CC(C2=CC3=CC=CC=C3C=C2)O)\N
| 1
|
CC(C)[C@@H](C(=O)NC1=CC(=CC=C1)OC)N2C(=O)C3=CC=CC=C3NC2=O
| 1
|
C1=CC(=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)C(F)(F)F
| 1
|
CC1=CC2=C(CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F)C=C1
| 1
|
C1C(=O)N(C(S1)C2=CC=CO2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
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