smiles
string
label
int64
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
1
C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC4=C(C=C3)OCO4)OC)OC)C
1
CC1=CC=C(C=C1)NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=CC=C(C=C1)CCCC2=CC(=C(C=C2)CN3CCCCC3)O
1
C1CCN2CCC[C@H]([C@H]2C1)CCN=C3C=C4C(=NC5=CC=CC=C5N4C6=CC=CC=C6)C=C3NC7=CC=CC=C7
1
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)OC
1
CC1=CC=C(C=C1)NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC(=CC2=C1OC(=O)C(=C2)C(=O)OC)C3OCC(OO3)C(=C)C4=CC=C(C=C4)Br
1
CCC(C)C1=C2C(=CC(=C1)C3OCC(OO3)C(=C)C4=CC=C(C=C4)F)C=C(C(=O)O2)C(=O)OC
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)NC(=O)CN4CCCCC4
1
CN(CCOC1=C(C=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OCCN(C)C)OC)/CC2)OC)C
1
COC1=CC=C(C=C1)C(CCN(C=O)O)P(=O)(O)O
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=C(C(=CC=C3)Cl)C)NC(=O)C4=CC(=CC=C4)Cl
1
C1[C@@H](C=C[C@]23[C@H]1N(C[C@H]2OC(=O)C4=CN=CC=C4)CC5=CC6=C(C=C35)OCO6)OC(=O)C7=CN=CC=C7
1
CC1=CC=C(C=C1)NN2C3=C(C(C(=C2N)C#N)C4=C(N=C5C=CC(=CC5=C4)OC)Cl)C(=O)CC(C3)(C)C
1
CC1=CC2=CC(=C(N=C2C=C1)Cl)C3C(=C(N(C4=C3C(=O)CC(C4)(C)C)NC5=CC=C(C=C5)OC)N)C#N
1
CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)N2C=NC=N2)OC3=CC(=CC=C3)Cl
1
CC1=CC2=C(C=C1)N(CC2)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1CNC(=O)CN3CCS(=O)(=O)CC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)OC)C)C)C)O
1
C1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=CC=C3F)N4CCN(CC4)CCNC5=C6C=CC(=CC6=NC=C5)Cl
1
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=CC=C(C=C3)C(F)(F)F)/N)O
1
C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O
1
C1CN(C2=CC=CC=C21)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
C1CN(C2=C1C=CC(=C2)Cl)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
C1C(=O)N(C(S1)C2=C(C=CC=C2Cl)Cl)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)O
1
C1=CC=C(C=C1)C2=NC(=CC(=N2)NCCCN3C=CN=C3)C4=CN=CC=C4
1
COC1=CC(=CC(=C1)C(=O)NCC2CC3=C(O2)C(=CC(=C3)Cl)C4=CC=NC=C4)OC
1
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CNC(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N
1
C1=CC=C(C(=C1)NC(=S)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F)C(F)(F)F
1
C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O
1
C1CCN(CC1)CC2=C(C=CC(=C2)CCCC3=CC=C(C=C3)C(F)(F)F)O
1
CC(=O)O[C@@H]([C@@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CSC2=NC(=C(C(N12)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC=C(C=C4)Cl)/C=C/C5=CC=C(C=C5)Cl
1
C[C@@]12C=C3C(=O)N(C(C[C@]3(OC1C4=CC=C(C=C4)[N+](=O)[O-])OO2)C5=CC=C(C=C5)Cl)C(=O)OC(C)(C)C
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)Cl)N)C#N)C4=CC5=CC=CC=C5N=C4Cl)C(=O)C1)C
1
CC1(CC2=C(C(C(=C(N2NC3=CC=CC=C3)N)C#N)C4=C(N=C5C=CC(=CC5=C4)Cl)Cl)C(=O)C1)C
1
CC(C)N=C(C1=CC2=C(C=C1)C=C(O2)CCCCC3=CC4=C(O3)C=C(C=C4)C(=NC(C)C)N)N
1
C1CN(CCN1C(=S)NCC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)Cl
1
CCN(CC)CCNC1=NC(=NC(=N1)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
CC1=CC=CC=C1C(=O)C2=CC3=C(C(=CC=C3)OC)OC2
1
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC(=C(C=C2)Cl)Cl)/Cl
1
CC1CCC(C1)N(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C
1
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=CC(=C3)C(F)(F)F
1
CCN(CC)CCNC1=NC(=NC(=N1)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl
1
CC(=O)N(CCC(F)P(=O)(O)O)O.N.N
1
CCCCCCN(CCCCCC)C(=O)C[C@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
1
C1CCCN(CC1)C(CNC(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CSC=C3
1
C1=CC(=CC(=C1)Br)CNC2=CC3=C(C=C2)N=C(N=C3N)N
1
CC1C(CC(O1)C2=CC=CC=C2Br)C3=C(C=C(C=C3)OC)OC
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
CCC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
1
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CN1CC[C@]23CC(C(=O)C[C@H]2[C@@H]1CC4=CC(=C(C=C34)OC)OC)OC
1
CC(=O)/C=C/C1=CC(=C(C=C1)O)CN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
1
CC(C1=NC(=C(O1)N2CCOCC2)CC3=CC=CC=C3)NCCCCNC4=C5C=CC(=CC5=NC=C4)Cl
1
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)C)O)(C)C
1
CCCN1C=C(N=N1)CN2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)OCC
1
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC)OC
1
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)CO)C)C)C)O
1
C[C@@]12C=C3C(=O)CCC[C@]3(OC1C4=CC=C(C=C4)OC)OO2
1
CC1=NN(C(=C1C2C3=C(CCCC3=O)N(C(=C2C(=O)N)N)C4=CC=C(C=C4)O)N5C=CN=C5)C6=CC=CC=C6
1
CN1C2=C(C3=CC=CC=C3C4=NC=CC(=C24)C(=O)C1=O)OC
1
CC1=CC=CC=C1C(=O)C2=CC3=C(C=CC(=C3)Br)OC2
1
C[C@@H]1CC[C@H]/2[C@@H]1C[C@@]3(CC=C([C@H]3C/C=C2/C(=O)O)[C@H](C)[C@H]([C@@H](/C=C(\C)/C(=O)O)O)O)C
1
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)C(C)(C)C
1
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=CC=CC(=C3C2=O)C(F)(F)F
1
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)F)Cl)NC(=O)C4=CC(=CC=C4)Cl
1
C[C@H]1C[C@H]2CC(C=C3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)C#N)(C)C
1
CC1=C2C(=NN=C(C2=NN1C3=CC(=CC=C3)Cl)Cl)C
1
C1=CC=C(C=C1)C2=CN(N=N2)CCCCCC(=O)NO
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)Br)N)C#N)C4=C(N=C5C=CC(=CC5=C4)OC)Cl)C(=O)C1)C
1
C1CC2(CCC1CN3CCN(CC3)C=O)OC4(C5CC6CC(C5)CC4C6)OO2
1
CC1=C(C(=O)C=CN1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CCC1=C(C(=O)C=CN1CCCCNC2=C3C=CC(=CC3=NC=C2)Cl)OC
1
CC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
CC1=C(C(=O)C=CN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=CC5=CC=CC=C54)C(=O)C6=CC=CC=C6
1
C[C@@H](/C=C(\COC(=O)C)/C(=O)OC)NC(=O)CN1C(=NC=C(C1=O)NC(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
1
CC1(CC2=C(C=CC(=C2CN1CC3=CC=CC=C3)OC)I)C
1
CC(=O)N(CCC(C1=CC=C(C=C1)OC)P(=O)(O)O)O
1
CCC(CCC1=CC=C(C=C1)OCC=C)C2=C(C=C(C=C2)OC)OC
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=NC(=NC=C3)NCCCCO
1
COC1=CC(=C(C=C1)OC)/C=C/C(=O)C2=CC3=CC=CC=C3OC2=O
1
C[C@H]1[C@@H]2CC[C@]3(O[C@@H]4C2([C@@H](CC1=O)[C@H](C(=O)O4)C)OO3)C
1
COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2)/C=C/C3=CC(=C(C=C3)O)OC)O
1
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC=C4)NCCCO
1
CN(CC(=O)NC1=C(C=CC(=C1)Cl)OC)C(=O)C2=NN(N=C2)C3=CC=CC=C3
1
CCOC(=O)C1=C(N=C2C=CC(=CC2=C1C3=CC=CC=C3)Cl)C
1
CC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=CC(=C2)Br)OC
1
CCN(CC)CCNC(=O)C(=O)N1CCN(CC1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=NC(=N1)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=NC(=NC=C3)Cl
1
CCN1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC=C4)NCCO
1
CC1=CC2=CC(=C(N=C2C=C1)Cl)C3C(=C(N(C4=C3C(=O)CC(C4)(C)C)NC5=CC=C(C=C5)F)N)C#N
1