smiles string | label int64 |
|---|---|
CCOC(=O)[C@@H]1NC1C(=O)NCC(=O)NCC(=O)OCc2ccccc2 | 1 |
CCC(=O)N(C)CCC1=CC2=C(C(=C1/C=N/NC(=O)C3=CC=CC=C3O)OC)OCO2 | 1 |
CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O | 0 |
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C | 0 |
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO | 0 |
CCCOC(=O)C1=C(SC=C1C2=C(C=C(C=C2)C)C)NC(=O)C3C4CCC(C3C(=O)O)O4 | 1 |
CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2 | 0 |
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34 | 0 |
N(C(=O)[C@H](C)c1cccc(Cl)c1)c1cnccc1C | 1 |
O=S(=O)(C)Nc1cccc(c1)C(=O)OC | 1 |
CC(C)NCC(COC1=CC=CC=C1OCC=C)O | 0 |
C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl | 0 |
C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
CCOC(=O)N1C=CN(C1=S)C | 0 |
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2cccs2)c3ccc(C(C)(C)C)cc3 | 1 |
CC1=C2C(=CC=C1)C3=C(N2)N=C(N=N3)N/N=C(/C)\C4=CC=CC=N4 | 1 |
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl | 0 |
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O | 1 |
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C(/C3=CC=C(C=C3)F)\C(=O)O | 1 |
CCCCOC1=C(C=CC(=C1)CC2CNC(=O)N2)OC | 0 |
COc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1 | 1 |
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5 | 0 |
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N | 0 |
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O | 0 |
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N | 1 |
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4 | 0 |
COC(=O)[C@]5(C)CC[C@]4(C)CC[C@]3(C)/C2=C/C=c1c(C)c(O)c(=O)cc1[C@]2(C)CC[C@@]3(C)C4C5 | 1 |
CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC | 0 |
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/NC(=O)C3=C(OC=C3)C | 1 |
O=C(N([C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccc(C(C)(C)C)cc1)c1c[nH]cn1 | 1 |
COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2 | 1 |
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O | 0 |
CN1C=CNC1=S | 0 |
CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O | 0 |
C/C(=N\NC(=O)C1=CC(=NC2=CC=CC=C21)C3=CN=CC=C3)/C4=CC=CC=C4O | 1 |
CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\C3=CC=C(C=C3)OC(=O)C4=CC=CO4)/C(=N)N21 | 1 |
COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N | 0 |
COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC.Cl | 0 |
O=c2cc(c1ccc(O)cc1)oc3cc(O)cc(O)c23 | 1 |
CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O | 0 |
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=O)NC4=CC=CC=C43)C | 1 |
CC1=CC=C(O1)C(C(=O)NCC2=CC=CO2)N(C3=CC=C(C=C3)OC)C(=O)CN4C5=CC=CC=C5N=N4 | 1 |
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C | 0 |
CCOC1=CC=C(C=C1)/C=N/NC(=S)N | 1 |
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O | 0 |
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O | 0 |
CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6 | 1 |
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF | 0 |
C[C@]12CCC3C(C1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3 | 0 |
O=C(Oc1cncc(Br)c1)c1cccs1 | 1 |
C1C[C@H](CNC1)N(C2=C(C=CC=N2)Cl)C(=O)C3=CC=C(C=C3)N4C5=C(C=CC=N5)N=N4 | 1 |
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC | 0 |
N1(c2ccc(cc2)S(=O)(=O)C)CCNCC1 | 1 |
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3.Cl | 0 |
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C | 0 |
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N | 0 |
C1=CC=C(C=C1)COC(=O)CCC(=O)CN.Cl | 0 |
CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)NC3=CN=CC=C3 | 1 |
CC1=C(C(=O)C(=C(N1)C)Cl)Cl | 0 |
C1=C[N+](=CC=C1/C=N/O)COC[N+]2=CC=C(C=C2)/C=N/O | 0 |
COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)NC2CCCCCC2)OC | 1 |
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 | 0 |
N(C(=O)c1ccccc1OCC#N)Cc1cnsc1 | 1 |
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O | 1 |
CCC(C)SSc1ncc[nH]1 | 1 |
CC1=C(C=C(C=C1)C(=O)N2C=NC3=CC=CC=C32)C | 1 |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
CC1(CC2=C(CO1)SC3=C2C(=O)N(C(=N3)C4=CC5=CC=CC=C5O4)N)C | 1 |
n1c([C@@H]2CCCN(C2)C(=O)C)sc2c1cccc2 | 1 |
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl | 0 |
CCOC(=O)CSCCC1NC(CS1)C(=O)O | 0 |
C1C2CC3CC1CC(C2)C3N=C(N)NC4=CC=C(C=C4)I | 1 |
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N | 0 |
CC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=CS3 | 1 |
COC1=CC2=C(C=C1)N(C(=O)C2=O)CC3COC4=CC=CC=C4O3 | 1 |
CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NC3=C(C=C(C=N3)C(F)(F)F)Cl | 1 |
N1(c2cccc(c2)NC(=O)C)CCCC1=O | 1 |
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c4cc3ccccc3[nH]4 | 1 |
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2 | 1 |
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC=C(C=C4)CN5CCOCC5)C6CCCC6)C | 0 |
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl | 0 |
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O | 0 |
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl | 0 |
CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)CC(O)[C@@H](NC(=O)c3cc(C)on3)C(C)C | 1 |
CC1CCCC(N1NC(=S)NC2=CC=C(C=C2)OC)C | 1 |
O=C(Oc1cncc(Cl)c1)c2cccc3[nH]ccc23 | 1 |
C1=CC=C(C=C1)CNC(=S)N/N=C/C2=CC=CS2 | 1 |
CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O | 0 |
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I | 0 |
CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl | 0 |
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F | 0 |
C1=C(C2=C(N1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O | 0 |
CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl | 0 |
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2 | 1 |
CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C | 0 |
CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)F | 1 |
C1=CC=C2C(=C1)C(=NS2(=O)=O)N/N=C/C3=CC=CC=N3 | 1 |
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