smiles
string
label
int64
C1=CC2=NN=C(N2C=C1)SC3=NC=NC4=C3C=CS4
1
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC(=C(C(=C3)OC)OC)OC
1
CC1=NN(C(=C1)C(F)(F)F)C2=C3C=CC(=CC3=NC=C2)Cl
1
CCOC(=O)C1=C(CSC1=NC2=CC=C(C=C2)S(F)(F)(F)(F)F)O
1
C[C@@H]1CCC2[C@@]3(CO3)C(O[C@H]4[C@@]25C1CC[C@](O4)(OO5)C)O
1
CC1=CC=C(C=C1)C2=NN(C=C2C3CC(=NN3C(=O)C)C4=CC=CC=C4)C5=CC=C(C=C5)Br
1
COCCNCC(CN1C2=C(C=C(C=C2)Cl)C3=C1C=CC(=C3)Cl)O
1
CC1=CC2=CC=CC=C2N1CC(=O)N3CC(OC4=CC=CC=C43)C(=O)N5CCCCC5
1
CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C(N=C3C=C2)C)NC(=O)C4=CC=CO4)Cl
1
CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=CC(=C3)C
1
C1=CC=C(C=C1)CNCC(C2=CC(=C(C=C2)Cl)Cl)O
1
C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@H]4[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C
1
CC(C)N\1CC(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)N3CCCCC3
1
CCN(CC)C1=CC(=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)C(C)(C)C)O
1
CC(=O)N1C(CC(=N1)C2=CC3=CC=CC=C3OC2=O)C4=CC(=C(C=C4)OC)OC
1
CC1=CC=C(C=C1)N2C(=C3C(=NN=C(C3=N2)Cl)C)C
1
CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)S)C(C)C
1
C1=CC2=C(C(=C1)Cl)NC(=C2C=NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
1
CC(CCCNC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)N)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C
1
CCN1CCN(CC1)C2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)OC
1
COC1=C(C(=CC=C1)OC)C2=CN(N=N2)CCCCCC(=O)NO
1
C/C=C(/CO)\C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C
1
CC1=[N+](C2=CC=CC=C2C(=C1O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[O-]
1
C1CCC2(C(C1)C3CCCCC3(OO2)O)O
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1CC(=O)NCCN)OC3(C4CC5CC(C4)CC3C5)OO2
1
CCN1C=C(C(=O)C2=CC(=C(C=C21)N(C)CCC3=CC(=C(C=C3)OC)OC)F)C(=O)OCC
1
CC1=C(C(=O)C=CN1CCCCNC2=C3C=CC(=CC3=NC=C2)Cl)OC
1
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=C(C=C2)N3C=CC=N3
1
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@@H]1O2
1
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CN(N=N3)CCCCCCC(=O)NO
1
CCOC(=O)C1=CC2=C(C(=CC(=C2)C3OCC(OO3)C(=C)C4=CC=C(C=C4)Br)C)OC1=O
1
CC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCN(CC3)CCNC4=C5C=CC(=CC5=NC=C4)Cl)NC6CCCCC6
1
CC(C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
1
CC1(CC2=C(CN1CC3=CC=CC=C3)C(=CC(=C2I)OC)OC)C
1
CC1=NC2=C(C=C1)C(=CC(=C2OCC(C)CCNCC3=CC=C(C=C3)Cl)Cl)Cl
1
COC1=CC(=CC(=C1)NC2=NC(=NC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)N5CCOCC5)OC
1
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=CC=CO3)/N)O
1
C[C@@H]1CCC2[C@H]([C@@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC(CCC(=O)O)C5=CC=C(C=C5)Cl)C
1
CC(CCCNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)NC1=C2C(=CC(=C1)OC)C=CC=N2
1
COC1=CC=C(C=C1)NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CN(C)C12CCNC([C@@H](C1)C3=CC=CC=C3)[C@@H](C2)C4=CC=CC=C4
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=C(C=C4)Cl)/C(=N\O)/C3)C5=CC=C(C=C5)Cl
1
CN1CCC(CC1)NCC2=CC(=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4
1
CS(=O)(=O)O.C1CC2(CCC1CNC(=O)C(=O)N3CCNCC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
C=CC(/C=C/C1=CC=C(C=C1)F)C2=CC=C(C=C2)F
1
C1=CC=C(C=C1)COC2=CC(=C(C=C2)C3=NC(=NC(=C3)C4=CC=C(C=C4)F)N)O
1
C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
1
CCC(C)C(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C(C)CC)C4=CC5=C(C=C4C3)OCO5
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC=C(C=C3)C(F)(F)F)OC.C(CC(=O)O)C(=O)O
1
CC1=NC2=NC(=NN2C(=C1)NC3=CC4=CC=CC=C4C=C3)C(F)(F)F
1
CN(C1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)N
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NC2C3CC4CC(C3)CC2C4)NC5=CC(=C(C=C5)Cl)Cl
1
COC1=CC(=C(C=C1)C(C=C)/C=C/C2=C(C=C(C=C2)Cl)Cl)OC
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC1NCC(=O)NCC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
CN(C(=O)COC(C1=CC=CC=C1)P(=O)(O)O)O
1
C1COCCN1C2=C(N=C(O2)CNCCCNC3=C4C=CC(=CC4=NC=C3)Cl)CC5=CC=CC=C5
1
CC1=CC=C(C=C1)C(=C)C2COC(OO2)C3=CC4=C(C(=C3)C)OC(=O)C(=C4)C(=O)OC
1
CC1=CC(=NC(=N1)NCCCCO)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
1
C1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCN(CC4)CCNC5=C6C=CC(=CC6=NC=C5)Cl
1
CC(CNC1=CN=C2C=C(C=CC2=C1)Cl)NC3=NC(=NC(=N3)NC4=CC(=CC(=C4)OC)OC)N5CCOCC5
1
C1CC2(CCC1CNC(=O)CN3CCOCC3)OC4(C5CC6CC(C5)CC4C6)OO2.C(=C\C(=O)O)\C(=O)O
1
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC5=CC=CC=C5C=C4)C(=O)C6=CC=CC=C6
1
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
1
C[C@]12CCC[C@]([C@@H]1C=C[C@]3([C@@H]2CC(=O)OC3)O)(C)C(=O)O
1
CCCC(=O)NC1=C(C=CC(=C1)Cl)SC2=CC=CC=C2
1
CC1(CCC(=O)N1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)NC(C)(C)C
1
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)OC)[O-])C#N
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CCN(CC3)CCC45CC6CC(C4)CC(C6)C5)C7CC7
1
CC(C)N1C=CN=C1NC(=NCC(C)(C)C)NC2=CC(=C(C=C2)Cl)Cl
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CN=CC=C4
1
CC1=C(SC2=C1C(=NC=N2)SC3=NN=C4N3C=CC=C4)C
1
CC(C)N=C(N)/N=C/1\NC(=O)CN1C2=C(C(=CC=C2)Cl)Cl
1
C1=CC=C(C=C1)C(=O)/C=C/C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Br
1
CC[C@@H]1C[C@](OO[C@@H]1CC(=O)OC)(C)C[C@@H](CC)C(=O)OC
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC(=CC=C2)F)/C(=O)OC
1
CC1=CC(=NC(=N1)NCCCO)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
1
CCN1C=NC2=C(N=C(N=C21)C#N)NC3=CC(=CC(=C3)F)F
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=C(C=C3)Cl)O
1
COC1=CC=CC=C1/C=C/C(=O)C2=CC=CC=C2
1
C1C(=O)N(/C(=N\N=C\C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Br)/S1)C5=CC=CC=C5
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=C5C=CC(=CC5=NC=C4)Cl
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=NC(=NC(=C3)N)N
1
CC(C)N\1CC(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)N3CCCC3
1
C[C@H]1C2(OOC3(OO2)[C@@H](CC[C@H](C3)/C(=N/O)/C)C)C[C@@H](CC1)/C(=N/O)/C
1
C1CCN(CC1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
1
COC1=C(C=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)NC4=CC(=CC(=C4)Cl)Cl)OC
1
CC1(CC2=C(CN1)C(=CC(=C2I)OC)OC)C
1
CC1=NC=C(C=C1)C2=CC(=CC(=C2)OC(F)(F)F)NC(=O)N3CCC4=CC(=C(C=C43)C(F)(F)F)OC
1
C1C(C1C(=O)C2=CC=C(C=C2)NCCN3C=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl
1
CC1=CSC2=NC(=C(C(N12)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC=CC=C4)/C=C/C5=CC=CC=C5
1
CCN(CCOC1=CC=C(C=C1)C(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=CC=C4)/C2)CC.Cl
1
CCC(C)C1=C2C(=CC(=C1)C3OCC(OO3)C(=C)C4=CC=C(C=C4)C)C=C(C(=O)O2)C(=O)OCC
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)OC)N)C#N)C4=CC5=CC=CC=C5N=C4Cl)C(=O)C1)C
1
CC(=O)OC1=CC=CC2=C1NC3=C2C=CN=C3C4=C/C/5=C/C/C=C\CCCCN6CC[C@@H]4[C@]7(C6)[C@H]5N8CCCC/C=C\[C@H]8C7
1
CO/C=C(\C1=CC=CC=C1CCCCC2=CC=CC=C2C(F)(F)F)/C(=O)OC
1
CN(C)C(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1