smiles
string
label
int64
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CCN(CC3)CC4=CC=CC=C4)C5CC5
1
CCCCC1(C[C@@H]([C@@](OO1)(C)OC)C(=O)OC)CCCC
1
CC1(CC2(CCCCC2)OO1)CCCO
1
CCC(/C=C/C1=CC=C(C=C1)F)C2=CC=C(C=C2)F
1
C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
1
C1C(N(N=C1C2=CC=C(C=C2)O)C(=O)C3=CN=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-]
1
CNCCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC(=CC=C2)C(F)(F)F)/C(=O)OC
1
CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)N2CCOCC2)OC3=CC=C(C=C3)Cl
1
COC1=C(C=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=C(C=C4)Br)OC
1
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
1
C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@H]3[C@H]2[C@@]1(CCC3=C)N=C=S)CC(=C)C)C
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=C(C=C(C=C2)Cl)Cl)/C(=O)OC
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC[C@@H](C)C(=O)OC)C
1
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]5N4CCC/C(=N/N)/CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC=CC=C3)OC.C(CC(=O)O)C(=O)O
1
COC1=C(C=C(C=C1)C2=CN=C3N2N=C(C=C3)N4CCCC4)OC
1
CC(=O)/C=C/C1=CC(=C(C=C1)OCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)OC
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3CCC3)C4=NC(=NC=C4Br)C#N
1
CC1=CC(=CC(=C1O)C=NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Cl
1
COC1=C(C=CC(=C1)[C@@H]2C3=C(C[C@H]4N2C(=O)CN(C4=O)[C@@H]5CCN(C5)CC6=CC=CC=C6)C7=CC=CC=C7N3)O
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)C(F)(F)F
1
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)CC3CCC4(CC3)OOC5(C6CC7CC(C6)CC5C7)OO4
1
CN(C(=O)COC(C1=CC=CC2=CC=CC=C21)P(=O)(O)O)O
1
CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)CC4=C(C3=O)C=CO4)O)(C)C
1
COC(=O)NCC(CCN1C=CC(=O)NC1=O)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=NOC(=C2)N3CCN(CC3)C
1
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC=CC=C4)/C=C/C5=CC=CC=C5
1
CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
1
C1=CC=C2C(=C1)C=CC(=C2O)C3=CC4=NC5=CC(=C(C=C5N=C4C6=CC=CC=C63)Cl)Cl
1
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=NC(=NC=C3)NCCCCCCO
1
CS(=O)(=O)O.C1CC2(CCC1CNCC(=O)O)OC3(C4CC5CC(C4)CC3C5)OO2
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
1
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC=C3)NCCCCO
1
CCNCCNC1=CC(=C(C2=NC3=CC=CC=C3N12)C#N)C4=CC=C(C=C4)C(F)(F)F
1
C1CCN(C1)CCNC(=O)C2=CC(=NC3=C2C=C(C=C3)Cl)NCCCCN4CCC(CC4)(F)F
1
CC1=CC=C(C=C1)C(C2=NN=NN2C(C)(C)C)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCC[C@@H](CC3=C[C@H](OC3=O)C)O)O)O
1
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
1
CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)N2C=NC=N2)OC3=CC=CC(=C3)C(F)(F)F
1
CC1(CC2=C(C=CC(=C2CN1)OC)I)C
1
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)N3C4=CC=CC=C4N=N3
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(O2)CN3CCN(CC3)C
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@H](C)CC(=O)OC)C
1
C1CCN(C1)C2CCN(CC2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
1
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
1
C1CC2(CCC1NC3=CC=C(C=C3)S(=O)(=O)N)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCCCCCCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC(=CC=C3)C(F)(F)F
1
CC(C)(C)OC(=O)NC(=NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C
1
CC1(CC2=C(CO1)C(=NC3=C2C(=NS3)Br)N4CCOCC4)C
1
C[C@@H]1CC[C@H]([C@H]([C@@]12CCC(=C2)C)[N+]#[C-])C(C)C
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OCC(=O)[O-])C.[K+]
1
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=C(C=C2)N3CCCCC3
1
CC(=O)OC1=CC2=C(C/C(=C/C3=CC(=C(C(=C3)OC)OC(=O)C)OC)/O2)C(=C1)OC(=O)C
1
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@H](CCCCN)C(=O)O)OC
1
C[C@@H]1C(=O)C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C
1
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)Br)C4=CC(=NC=C4)N
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=C(C=C3)F)O
1
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O
1
C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
1
C1CCN(CC1)CC2=C(C=C(C=C2)CCCC3=CC=C(C=C3)F)O
1
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)COC
1
C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
1
CCCCCCCCCCCCCCCC[C@](C)(C[C@]1([C@H](CC(=O)O1)O)C)O
1
CCC(CC)C(=O)NC(=NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C(C)C
1
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
1
CCN=C(NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C(C)C
1
CC1=CC(=CC(=C1O)C=NC2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)/C=C/C(=O)C5=CC=C(C=C5)F
1
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
1
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C3=CC=CC=C3OC2=O)O
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@@]56[C@@H]([C@H]([C@H](O5)C7COC(O7)(C)C)C)OC(O6)(C)C)C
1
CN1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1CCC(CC1)(C(=O)NCC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)N
1
C1=CC(=CC=C1CCNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)F
1
CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)O
1
CC(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1
CC1=NC2=C3C(=CC(=C2C4=C1C=CN4)OC)C=CC=N3
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)Cl)N)C#N)C4=C(N=C5C=CC(=CC5=C4)Cl)Cl)C(=O)C1)C
1
CC1C2=COC=CC2=C(C(=O)O1)C=O
1
COC1=C(C=C(C=C1)F)C(=O)/C=C/C2=NC3=CC=CC=C3C=C2
1
C1CC1NC(=O)C2=CC=C(S2)N3C4=CC=CC=C4N=C3C(F)(F)F
1
CN1C2=CC=CC=C2C=C3C1=C4C=C(C=C(C4=N3)[N+](=O)[O-])[N+](=O)[O-]
1
COC1=CC=C(C=C1)C(=NC2CCCCC2)NO
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCN=[N+]=[N-]
1
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2Cl)OC
1
CCCCC#CC#CC#CCCCCCCCC(=O)O
1
CC1=CC(=CC=C1)C2=C(C=C(C3=C2C(=CC(=N3)OC)C)NC(C)CCCN)OC.C(CC(=O)O)C(=O)O
1
CCCC1=C(C2=NC3=CC=CC=C3N2C(=C1)N4CCN(CC4)CC5=CC=C(C=C5)F)C#N
1
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37
1
C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C6=C(C5=O)NCCS6(=O)=O)(OC2)O)C
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=CC=C3
1
CC1=NN(C(=C1C2C3=C(CC(CC3=O)(C)C)N(C(=C2C(=O)N)N)C4=CC=CC=C4)N5C=CN=C5)C6=CC=CC=C6
1
COC1=CC(=CC(=C1)C(C=C)/C=C/C2=CC=CC=C2F)OC
1
C1=CC(=CC=C1S(=O)(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
CC1=NN(C=C1C(C)NC2=NC(=CN=N2)C3=CC=C(C=C3)C(F)(F)F)C
1
CCS(=O)(=O)CCN1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1