smiles
string
label
int64
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(=O)CCC(=O)O)C
1
CC(=CCC/C(=C/CC/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)/C)C
1
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)C
1
COC1=C(C2=C(CCN[C@H]2CC3=CC=C(C=C3)O)C=C1)O
1
CC(=C)C(=O)O[C@H]1C[C@@H]2[C@@]3([C@H]4[C@H]([C@H]([C@]2(C5=CC[C@H]([C@]15C)C6=COC=C6)C)O)OC[C@@]4(C=CC3=O)C)C
1
C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(O3)C=CC(=C4)OC(=S)N(C)C)C)CCCC2(C)C
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)C6=CC=CC=C6
1
C1CC2(CCC1CNC(=O)C3=CN=CC=C3)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1C(C1C(=O)C2=CC=C(C=C2)NCC3=CC=CO3)C4=CC=C(C=C4)Cl
1
CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5
1
COC1=CC(=C(C=C1)C(C=C)/C=C/C2=CC=C(C=C2)OCC=C)OC
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)NOC(C)(C)C
1
C1CN[C@@H]([C@H]1OCC2=CC=CC=C2)CC(=O)CN3C=NC4=C(C3=O)N=CC=C4
1
CCN(CC)CC(=O)OC1CC2(CC(C1C(C2)C3=CC=CC=C3)C4=CC=CC=C4)N5CCCC5
1
CCCCC/C=C/C1=C(C=C(C(=C1CO)O)CC=C(C)C)O
1
CCNCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
CC(C)N=C(NC(=O)C(C)(C)C)/N=C/1\NC(=O)CN1C2=CC(=C(C=C2)Cl)Cl
1
CN(C)C(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1
CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
1
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8[N+](=O)[O-]
1
C[C@]12CCC[C@]3(C1[C@@H](C=C4C2=CC(=O)OC4)OC3=O)C
1
CC1=C(C(=O)C2=C3N1C(=O)NC3=CC=C2)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
1
COC1=CC=C(C=C1)C2=CN(N=N2)CCCCCC(=O)NO
1
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)Br)N)C#N)C4=C(N=C5C=CC(=CC5=C4)Cl)Cl)C(=O)C1)C
1
C1CC2(CCC1CC(=O)N3CCS(=O)(=O)CC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
CCCCN1C(=O)C(=O)N(C1=S)CCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=NC(=N1)NCCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCN(CC4)C
1
C[C@H]1C[C@H]2CC(CC3=CC[C@H]4[C@H]([C@H]23)[C@@H]1CC[C@]4(C)C#N)(C)C
1
C1=CC=C(C=C1)/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC2=CC=CC3=C2N=CC=C3
1
C1CC2(CCC1CC(=O)O)OC3(C4CC5CC(C4)CC3C5)OO2
1
CCC1=C(C(=O)C=CN1CCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CCC1=C(C(=O)C=CN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CC1=CC(=C/C(=C\NC2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)/C1=O)/C=C/C(=O)C5=CC=C(C=C5)OC
1
C1=CC=NC(=C1)C2=CN(N=N2)CCCCCC(=O)NO
1
C1=CC(=CN=C1)C2=CN(N=N2)CCCCCC(=O)NO
1
CS(=O)(=O)CC(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1
CCNC(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1
CC(C)(C)C1=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)Cl
1
C[C@H]1CCC[C@H]1N(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C
1
C[C@@H]1CCC[C@H]1N(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C
1
CC1=NC2=C3C(=CC(=C2C4=C1C=CO4)OC)C=CC=N3
1
CCC(CC)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
1
CC(C)CCN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
1
CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@]3(CC/C=C(\CC4[C@H]1[C@H]2C3O4)/C)C)C)C
1
CC(C)OC1=NC2=C(C(=C1)NC3(CC3)CCCN)N=C(C=C2)OC
1
COC(=O)/C(=C/CN1C(=NC=C(C1=O)NC(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)/COC(=O)C4=CC=CC=C4
1
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)OC
1
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2.OP(=O)(O)O.OP(=O)(O)O
1
C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)NC=O)(C)C#N)C
1
C1CN(CCN1C2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl)C5=C(C(=CC=C5)Cl)Cl
1
C1=CC(=CC=C1CCC(CN2C=CN=C2)OCC3=CC=C(C=C3)F)Cl.Cl
1
CC1=CC(=NC(=N1)NCCCCCCO)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=NC(=N1)NCCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
CC1=CC(=NC(=N1)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
CC1=CC(=NC(=N1)Cl)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
1
CC1=CC(=NC(=N1)NCCCCO)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CCN(CC)CCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=CC(=NC(=N3)Cl)Cl
1
CC1=CC(=NC(=N1)NC2=CC=CC=C2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=NC(=NC=C3)NCCCCCO
1
CC1=CC(=NC(=N1)Cl)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
1
CC1=CC(=NC(=N1)NCCO)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=NC(=NC=C3)NCCO
1
CC1=CC(=NC(=N1)NCCO)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC=C3)NCCCCCCO
1
CC1=CC(=NC(=N1)N2CCNCC2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC=C4)NC5=CC=CC=C5
1
CN1/C(=C/C=C/2\C=NC3=CC=CC=C32)/C=CC4=CC=CC=C41
1
CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C(=O)N(C)C4=CC=C(C=C4)Cl
1
C1COCCN1C2=NC(=CC(=N2)Cl)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC(=NC(=N1)Cl)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
COC1=CC(=CC(=C1)NC2=NC=CC(=N2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl)OC
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=NC(=NC=C3)NCCO
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=NC(=NC=C3)NCCCCO
1
CC1=CC(=NC(=N1)N2CCOCC2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1COCCN1C2=NC(=CC(=N2)Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CS(=O)(=O)O.C1CC2(CCC1CNC(=O)C(=O)NC3CCNCC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F
1
COC1=C(C=C(C=C1)Cl)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
1
C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC(COC1=NC(=NC(=C1)N)N)NC2=C3C=CC(=CC3=NC=C2)Cl
1
C1CN(C2=C1C=CC(=C2)Br)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
CCCOC(=O)C1=C(CSC1=NC2=CC3=CC=CC=C3C=C2)O
1
CCCOC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCC3=CC(=C(C(=C3)OC)OC)OC
1
CCN(CC1=CC=CC=C1)CC(COCC2=CC=CC=C2)O
1
CCN(CC)C(C1=CC(=CC=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=NN=NN4CCN5CCOCC5
1
CC[C@H]1CN2CCC3C([C@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
1
CCC/C=C/C=C/C1=NC2=C(C=CC(=C2)OC)N3C1=CC=C3
1
C1=CC(=CC=C1S(=O)(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
1
CC(CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)NC1=C2C(=CC(=C1)OC)C=CC=N2
1
CCN(CC)CCCN1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F
1
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=NC(=CS2)CO)CC3=CC=CC=C3
1
CN1C(=C(N(C1=N)C)O)/C=C/2\C=NC3=C2C=CC(=C3)Br
1