smiles
string
label
int64
C1=CC=C(C(=C1)/C=C/C(=O)C2=C(C(=O)C=CC=C2)O)Cl
1
C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
0
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]
0
CC1=CC(=CC=C1)NC(=S)N=NC2=C(N(C3=CC=CC=C32)CC=C)O
1
O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
1
C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5.Cl
0
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
0
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
0
c1(ccccc1)CN1[C@H](C)[C@H](CCC1)O
1
CN1C=NC2=C1C(=O)NC(=O)N2C
0
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
0
CC1=CC(=CC=C1)C(=O)NC2=NN=C(S2)CC3=CNC4=CC=CC=C43
1
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
0
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)O
0
CCCCOC(=O)C1=CC=C(C=C1)N
0
COC1=CC=CC(=C1O)/C=N/NC(=O)C2=NC(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
1
COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O
0
COC1=CC(=CC(=C1OC)OC)/C=N\NC(=O)CN2C3=CC=CC=C3N=N2
1
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
0
CCC1=NN=C(O1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC(C)C)CC(C)C
1
CN1CCN2C(C1)C3(CC4=C2C=CC(=C4)N)C(=O)NC(=O)NC3=O
1
CC1C(CC/C=C/C2=CC(=CC=C2)C(OC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)C)CCNC(=O)OC(C)(C)C)OC
0
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCO4)CC5=CC=CN5C
1
CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2
0
C1COC(=O)N1C(=O)[C@H]2[C@@H](C(=NN2C3=CC=CC=C3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5
1
CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC
1
CC1=C2C(=CC=C1)C(=O)C(=O)N2CCOC3=CC=CC=C3
1
C[N+](C)(C)CCOC(=O)N
0
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
0
C1CN(CCN1CC(CO)O)C2=CC=CC=C2
0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)O)O)CCC4=CC(=O)C=C[C@]34C)O
0
CC(C)(C)C(=O)NC(=S)NC1=C(C2=C(S1)CCCCC2)C#N
1
CN(CCC1=CC=CC=C1)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F
1
CC1=C(SC(=C1C(=O)OC)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CO4)C
1
CC1=C(SC(=N1)NC(=O)C(C)(C)C)C2=CC(=C(C=C2)OC)S(=O)(=O)NC3=CC=C(C=C3)O
1
CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)O
1
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
0
O=C(On2nnc1ccccc12)C(=O)c4cc3cc(F)ccc3[nH]4
1
Cn3cnc(C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c2cccnc2)c3
1
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl
0
C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
1
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
0
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2
1
COc2ccc(N(=O)=O)c(S(=O)(=O)c1ccccc1)n2
1
CC(CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
0
COC1=C(C=C2C(N(CCC2=C1)C(=O)CCl)C3=C(C=CC(=C3)Br)F)OC
1
CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
0
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)/C=N/N2C(=NC3=CC=CC=C3C2=O)COC4=CC=CC=C4
1
COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1
1
O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12
1
C1=CC=C2C(=C1)C(=O)OC23C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O
0
O=c3c(=O)n(Cc2cc1ccccc1s2)c4ccc(I)cc34
1
C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O
0
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl
0
C(CC(=O)O)C(=O)O
0
C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
1
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
0
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N
0
COc6cc(O)c5c(=O)cc(c4ccc(OC)c(c2c(O)cc(O)c3c(=O)cc(c1ccc(O)cc1)oc23)c4)oc5c6
1
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
0
C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC
0
CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5
1
CCN(CC)C1=CC(=C(C=C1)/C=N/NC2=NC3=CC=CC=C3N2)O
1
CC(C)C(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3
1
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
0
CC(=O)NCCCCCC(=O)O
0
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
1
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(C4=CC=CC=C4)C(=O)O
0
CC(C1=CC(=C(C=C1)Cl)Cl)NC(=O)CCl
1
CC1=CC(=C2C(=C1)N=C(S2)NNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4)C
1
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O
0
C1=CC=C(C=C1)NC(=O)NN(C2=CC=CC=C2)C(=O)CCl
1
COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2
0
c1(CNCc2cc(ccc2)F)ccco1
1
O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2)cc1)C(Cl)=C(Cl)Cl
1
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl
1
C1=CC(=CC=C1O)Cl
0
N1(C[C@@H]2CCCS2)CCN(CC1)C(=O)C
1
C1CCC2(C1)CC3=CC=CC=C3/C(=C/C(=O)C(=O)N/N=C/C4=CC=CC=C4O)/N2
1
C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
0
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
1
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
0
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F
0
CC1=C(SC=N1)CCCl
0
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C
0
CC(=O)NC(C1=C(C=C(C=C1)OC)OC)C2=C(C3=C(C=CC=N3)C=C2)O
1
CCOC1=CC2=C(C=C1)N(C(=O)C2=O)CC3COC4=CC=CC=C4O3
1
COC(=O)C1=CC=C(C=C1)OC(=O)CN2C(=O)C3=CC=CC=C3C2=O
1
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
0
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
0
CCCCOC1=C(C=C(C=C1)CONS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)Cl
1
C1=NN(C2=C1C(=O)NC=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O
0
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
1
Cc1cc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c(C)c1
1
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
0
CN(C)c3ccc(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc2ccc(N(=O)=O)cc2)cc3
0
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)Cl)C
1
C1=CC2=C(C=C1Cl)NC=CC2=O
0
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
0
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
0