smiles string | label int64 |
|---|---|
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C | 1 |
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C | 1 |
C1COCCN1C(=O)OC2=CC3=C(C=CC=C3OC(=O)N4CCOCC4)C=C2 | 1 |
N12C(=O)CCCCC(=O)N([C@@H](C(=O)N3N(C(=O)[C@H](N(C(=O)CC)c4ccc(cc4)[C@@]4(CC[C@@](c5ccc2cc5)(CC4)C)C)c2cnccc2)[C@]2([C@H](NC(=O)[C@H](N(C(=O)CC)c4ccc(cc4)C(C)(C)C)c4cnccc4)COC)CCO[C@H]([C@H](OC)C[C@@H](NC(=O)[C@H]1c1cnccc1)C3)C2)c1cnccc1)c1ccc(cc1)C(C)(C)C | 1 |
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.C(CC(=O)O)C(=O)O | 1 |
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O | 0 |
CCN(CC)c1ccc(C(=O)On2nnc3ccccc32)cc1 | 1 |
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@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F | 0 |
COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N | 1 |
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O | 0 |
C1=CC2=C(C=CC=N2)C(=C1)NC(=O)CCl | 1 |
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O | 0 |
CC1=NC=C(C(=C1O)C=O)CO | 0 |
CC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2C)C | 1 |
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC | 0 |
CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] | 1 |
CC(C)(C)NCC(C1=CC=CC=C1Cl)O | 0 |
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C | 0 |
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43 | 0 |
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C | 0 |
C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2 | 0 |
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)SC=C4 | 0 |
Cc1c(O)c(=O)cc2c1=C/C=C/4[C@@]2(C)CC[C@@]5(C)C3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]45C | 1 |
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C | 1 |
CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=NN2C)C3=CC=CC=C3)Cl | 1 |
C1=C(C=C(C=C1O)O)O | 0 |
COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1 | 1 |
COC1=CC(=C(C=C1)OC)C2C=C(NC(=S)N2)C34CC5CC(C3)CC(C5)C4 | 1 |
CC(C12CC3CC(C1)CC(C3)C2)N | 0 |
C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C | 0 |
CC(C)C12CN(CC(C1=O)(CN(C2)C(=O)C3=CC=CC=C3[N+](=O)[O-])C(C)C)C(=O)C4=CC=CC=C4[N+](=O)[O-] | 1 |
CC1=NC2=CC=CC3=C2C(=CC=C3)N1C | 1 |
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 | 1 |
C1=CC(=CC=C1F)SCC(=O)NC2=CC3=C(C=C2)C(=O)NC3=O | 1 |
CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 | 0 |
CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N.CS(=O)(=O)O.CS(=O)(=O)O | 1 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C | 0 |
CC[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC(=CC=C4)F)C5=CC=C(C=C5)F)C(=O)N(C3=O)C6CCCCC6 | 1 |
C/C(=N\NC(=S)NCCOC)/C1=CC=C(C=C1)OC | 1 |
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C | 0 |
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C | 0 |
CCC(C)(C)NC(=O)C(C1=CC=C(C=C1)O)N(C2=CC=C(C=C2)NC(=O)C)C(=O)CN3C4=CC=CC=C4N=N3 | 1 |
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2 | 0 |
O=C(Oc1cncc(Cl)c1)c1ccco1 | 1 |
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC(=O)C4=CC=CC=C4O3 | 1 |
CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F | 0 |
C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O | 0 |
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC | 0 |
n1c(c2ccccc2)c(NC(=O)OC)sc1C | 1 |
CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F | 1 |
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC | 0 |
CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1 | 0 |
C1COC(N1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)CNC(=O)C(=O)NCCC4=CC=CC=C4 | 1 |
CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c1C#N | 1 |
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | 0 |
CCCCCCCCCCCCCCCCCC[S+](CCC)C1=CC=CC=C1C(=O)OCC | 1 |
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO | 0 |
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N | 0 |
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl | 0 |
C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F | 1 |
Cc1c(C(=O)CC2OC(=O)C(Cl)=C2Cl)sc2ccc(Cl)cc12 | 1 |
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7 | 0 |
Cn3cnc2cc(NC(=O)c1ccc(Cl)cc1)ccc23 | 1 |
B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl | 0 |
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 | 0 |
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2c[nH]cn2)c3ccc(C(C)(C)C)cc3 | 1 |
C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)C(=N)N)O)C(=N)N | 0 |
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)O | 0 |
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | 1 |
CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=CC=C4S3)C | 0 |
CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F | 1 |
O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1 | 1 |
Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-] | 1 |
N1(CCN(C(=O)Nc2ccccc2)CC1)C | 1 |
C1=CC=C2C(=C1)N=CC(=N2)OC3=CC=C(C=C3)NC(=O)CCl | 1 |
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC | 0 |
CC1=C(C=C(C=C1)C(=O)NCCN2CCOCC2)C | 1 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O.[Na+].[Na+] | 0 |
CC1=CC(=NO1)NC(=O)COC(=O)C(C(C)C)NC2=C(C=C(C=C2)C(F)(F)F)Cl | 1 |
C/C(=N\NC(=O)C1=CC(=C(C=C1)Cl)Cl)/CN2N=C(N=N2)[N+](=O)[O-] | 1 |
CCCC(=O)O[C@@]1([C@@H](C[C@H]2[C@@]1(CC(=O)[C@@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl | 0 |
CC1=CC=C(C=C1)NCCCC(=O)N/N=C(\C)/C2=CC=CC=N2 | 1 |
CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4 | 0 |
C1=CC=C(C(=C1)/C=C/C=N/N2C(=NNC2=S)C3=CC=CO3)[N+](=O)[O-] | 1 |
CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O | 0 |
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5 | 0 |
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)C)C | 0 |
COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC | 0 |
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O | 0 |
CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42 | 0 |
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O | 1 |
CC1CCCC(N1NC(=S)NC2=CC(=CC=C2)OC)C | 1 |
O=C1C(=O)N(Cc2csc3ccccc23)C2C=CC(I)=CC12 | 1 |
C1N2CN3CN1CN(C2)C3 | 0 |
C1=CC=C(C(=C1)C(=O)CC2(C3=CC=CC=C3N(C2=O)CC(=O)N)O)O | 1 |
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O | 0 |
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F | 0 |
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C | 0 |
COC(=O)c2cc1c(O)cc(C(F)(F)F)nc1o2 | 1 |
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O | 0 |
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