NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles,SR-ARE
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20800,CC(O)(P(=O)(O)O)P(=O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5110,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22514,OC[C@H](O)[C@@H](O)[C@H](O)CO,0.0
,,,,,,,,0.0,,,TOX22517,CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6612,CC(C)COC(=O)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6615,C=C(C)C(=O)OCCOC(=O)C(=C)C,0.0
0.0,0.0,0.0,,0.0,,,,0.0,,,TOX26529,CCCCCCCCCCOCC(O)CN,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1883,C#CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1885,CC(O)CC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1886,CC(C)(C)CC(C)(C)N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1889,CC(=O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1888,CCCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX22187,CCCCNC(=S)NCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22188,CCCCNC(=O)NCCCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX7875,CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27698,CC/C=C\CCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10138,CC(=O)CCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21464,N#CCCNCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX19719,O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2],0.0
0.0,,0.0,,,,,0.0,,,,TOX24913,CCCCCCCCCCCC(=O)NCCCN(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24911,CC(C)CCCCCOC(=O)CCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX24919,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9739,F[B-](F)(F)F.[H+],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27158,CCCCCC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14836,[I-].[K+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5391,C/C=C/C=C/C=O,1.0
0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX5395,C[Si](C)(C)N[Si](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4783,C=CC(=O)OCCCl,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28632,O=C(O)/C=C(\CC(=O)O)C(=O)O,0.0
,,,,,,,,0.0,,,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28635,CCCCC(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7019,CCCCCCCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7014,CCCCCCC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22494,CCC[Si](OC)(OC)OC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3702,NCCNCCNCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4931,CCCCCNCCCCC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4284,COCC(C)O,0.0
,,,,,,,,0.0,,,TOX25914,NCC(=O)CCC(=O)O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX173,ClCOCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX179,CC(O)CNCC(C)O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,TOX21803,[Cu]I,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21530,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6867,O=C(O)CCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6864,CCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6863,CC(O)COCC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22379,CO[Si](C)(C)OC,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,TOX1553,CCCCCCCCCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1557,BrCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1554,CCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27484,O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2],0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27487,CCCCCCCCCOS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7244,CCC(Cl)CCl,0.0
0.0,,0.0,0.0,1.0,1.0,1.0,1.0,,0.0,,TOX24615,C=CC(=O)OCCOC(=O)C=C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX24616,CCCC[P+](CCCC)(CCCC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24619,CCCCCCCCNC,0.0
,,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX761,C=CC(=C)C,0.0
0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX762,CC(C)O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17072,CCCC(CCC)C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27875,CC(C)C[P+](C)(CC(C)C)CC(C)C,0.0
0.0,,,1.0,,,,,,1.0,,TOX27876,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6261,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5079,CC(C)CNCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX545,NC(=S)NNC(N)=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX546,NC(=S)C(N)=S,
0.0,0.0,0.0,,0.0,,1.0,1.0,1.0,,1.0,TOX813,C[Hg]Cl,
0.0,1.0,1.0,,,1.0,1.0,,1.0,,1.0,TOX811,[Hg+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX548,CCCCCCCCCCCCNC(=N)N,
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,,0.0,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14816,CNC(=O)/C=C(\C)OP(=O)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27670,CC=CC(=O)CC,0.0
0.0,,0.0,,0.0,0.0,,0.0,0.0,,1.0,TOX5948,O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9710,O=P(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1761,CC(N)CN,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1762,CCC(C)O,0.0
0.0,,,,,,,,,,,TOX25881,CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1764,CC(O)CN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20540,COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24935,CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24931,C=C(C)C(=O)OCCNC(C)(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,TOX25084,O=C(O)[C@@H](S)[C@H](S)C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7032,CC(C)(N)CO,0.0
0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX7036,CC(C)(CO)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7034,O=[N+]([O-])C(CO)(CO)CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7039,OCC(CO)(CO)COCC(CO)(CO)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3722,O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3723,NC(CO)(CO)CO,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24428,CO[Si](CCCS)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24423,C[N+](C)=CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24425,COC(=O)CCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29361,O=[Zr](Cl)Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3270,CN(C)C(=N)NC(=N)N,0.0
0.0,,,,,0.0,,,,1.0,1.0,TOX419,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21550,CC(C)=CCC[C@H](C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6802,CC(C)CC(O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24916,C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11492,C=C(C)OC(C)=O,0.0
0.0,,0.0,,0.0,0.0,1.0,,,,0.0,TOX24910,CC(O)C#CC(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4097,CCCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4091,CCCN(CCC)C(=O)SCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6059,N#CCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1575,CC(Cl)(Cl)C(=O)O,0.0
0.0,,0.0,,0.0,1.0,1.0,1.0,0.0,,1.0,TOX1577,O=C(CCl)CCl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1576,CC(=O)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX1520,CCCCOCCOCCOCCO,0.0
,,,,,,,,0.0,,,TOX31685,CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1863,CCOC(=O)CC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2008,CCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2009,CCCCCCNCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2004,ClCCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2006,CCCCCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5055,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2001,CCOC(C)=O,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5050,NCCNCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5051,CCOP(=O)(CC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX32,NC(=O)CCCCC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX39,CNC(=O)ON=CC(C)(C)SC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX703,NN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX833,COC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX834,COC(N)=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX835,COC(=O)NN,0.0
1.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX8956,CCCCCCCCCCCCCCCCCCOCC(O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7528,CSCCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7529,CC(C)(C)C(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7832,CCCCC(CC)COC(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7525,CCCCC(CC)C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7835,C/C=C/C=C/C(=O)[O-],0.0
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1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX118,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,0.0
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0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24679,CCCCCCCCP(=O)(O)O,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25107,O=C(O)CP(=O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX79,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-],0.0
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0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12470,CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4836,CC(C)=CCCC(C)=CC=O,0.0
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7561,COC(=O)CCSCCC(=O)OC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX300,ClC(Br)Br,0.0
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,,,,,,,,0.0,,,TOX667,NCC(=O)O,0.0
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0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20698,CC(C)COP(=O)(OCC(C)C)OCC(C)C,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7361,CC(C)(CO)COC(=O)C(C)(C)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4553,NC(=O)N=NC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX683,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7092,CCOC(=O)CC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7094,CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7096,CC(C)(O)C#CC(C)(C)O,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX7097,CC(=O)[O-].CC(=O)[O-].[Mg+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7098,O=C(O)CNCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7099,CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC,
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0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24448,C=CCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3786,CN=C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21125,[Na]I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24446,C[N+](C)(C)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24443,CCCC[N+](C)(CCCC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29354,BrCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX468,O=CNNC=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX466,CCNC(=S)NCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX464,CCOC(=O)/C=C\C(=O)OCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX463,CCN(C=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX462,OCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6418,CC(C)(C)S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5809,CCCCCCCC/C=C\CCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX5804,C=CCCCCCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX14957,CCOP(=O)(OCC)OP(=O)(OCC)OCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4311,O=C([O-])CF,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7959,CCCCOCC(C)OCC(C)O,0.0
0.0,1.0,0.0,,,,1.0,1.0,,0.0,0.0,TOX7950,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7955,C=CC(=O)OCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4031,Cl/C=C/Cl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4030,Cl/C=C\Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4038,OCC(Cl)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6446,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7122,COC(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27405,CCCC(=O)OCCC(C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27155,N[C@@H](CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27152,CCCC(=O)OC/C=C(\C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24834,CP(=O)([O-])OCCC[Si](O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24831,CCCCOC(=O)C(C)OC(=O)CCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24832,COC(C=C(C)CCC=C(C)C)OC,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24839,C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,0.0
,,,,,,,,0.0,,,TOX31622,CCOC(=O)C(=O)CCCCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2605,CC(C)CCON=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2062,CC(=O)C(C)C,
,,,,,,,,0.0,,,TOX28573,CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18725,CCCCCCCCCCCCCCBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX899,O=[Mo](=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7133,CCOP(=S)(S)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7137,CCCCCCCC/C=C\CCCCCCCC(N)=O,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,,1.0,,TOX7134,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1866,CCCCOC(=O)CCCCC(=O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX325,C[N+](C)(C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX326,O=[Cr]O[Cr]=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX327,[Cr+3],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7544,CC=CC(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21256,OCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,,TOX27527,CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6224,COCCOCCOCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2886,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.0
,,,,,,,,,,,TOX26418,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26411,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27093,CCCCCC#CC(=O)OC,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1277,C/C=C/C=C/C(=O)O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX2956,CCN(CC)C(=S)[S-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9062,CCC(OCCCOC)OC(C)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX7304,C[Sn](C)(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7308,CCCCC(CC)C(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7309,CCOCCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27408,COC(=O)CC(C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX664,OCC(O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24389,COC(C)(C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX662,OCC(O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9683,O=S(=O)(O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9688,[Fe+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6432,CC(C)(C)C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6436,CC(C)(CO)[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5220,CCCCCCCCCCCCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3101,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0.0
0.0,,0.0,,,0.0,,0.0,,,,TOX12537,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6880,CC(=O)OCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX6881,CCCCCCCCCCCCCCCCCC(=O)OCCO,
0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,TOX6882,CCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6889,CCCCCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9619,N#C[S-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1340,CC(N)=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29273,CCCCCCCCCCCCCCCCI,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX29275,CCC(C)(C)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29279,C=CCCC=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4370,CC(C)CC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4376,CCCSC(=O)N(CCC)CCC,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,,TOX1413,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4014,ClC(Cl)(Br)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21440,CCC(C)COC(=O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27134,CC=CC(=O)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,,,,,1.0,1.0,TOX27132,CSCCCN=C=S,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5427,CC(C)(O)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5425,NO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX5424,[NH3+]O.[NH3+]O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5423,NCCNCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3734,CCCC(CCC)C(N)=O,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1427,CCOC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1426,NC(N)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9210,CCCC[Sn](Cl)(Cl)Cl,1.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9217,CCCOCC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24818,CCCCCCC(CO)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24812,COC(C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28513,CC(C)(S)C(=O)N[C@@H](CS)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24815,CCCCOC(=O)CCCCCCCC(=O)OCCCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4442,C=CCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4447,C=CCOC(=O)CCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4448,C=CCSSCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4449,C=CCNC(N)=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7113,CC(C)C(O)C(C)(C)CO,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24760,Cl[Nd](Cl)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7388,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21270,CC(=O)OCCC(C)CC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX340,[Co+2],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21275,CCCCCCCCCCCC(=O)OCC(O)CO,0.0
0.0,,,,,1.0,,1.0,1.0,,0.0,TOX345,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1653,CCCCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1654,O=C(O)CCCC(=O)O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX5279,C=C(C#N)C(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20656,CC(C)C(Br)C(=O)NC(N)=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26051,OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,0.0
,,,,,,,,0.0,,,TOX31545,CC(C)CCCC(C)NCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7328,O=S(=O)([O-])CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7329,C=CCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24489,CC(=O)C(Cl)C(=O)N(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13649,COC(=O)CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24484,CC(C)CCCCCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24486,CC(C)NC(=O)NC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,,1.0,0.0,,1.0,,TOX17734,CCCCCCCCCCCCCCC(Br)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24375,C=CCOCC(O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7386,C=CC(=O)OCCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24378,CCCCC(CC)COC(=O)CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6183,CCCCN(CCCC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX2743,O=NN(CCCl)C(=O)NCCCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6450,CCO[Si](OCC)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5113,CC(C)CC(C)N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12516,CCCCCCCCSCCO,0.0
0.0,0.0,0.0,,0.0,0.0,,1.0,,,1.0,TOX423,O=C/C(Cl)=C(/Cl)C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX428,O=C(O)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1980,CCCCCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1982,CCCCOC(C)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1984,CCCCCCCCCCCCN,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1986,CCCCOP(=O)(OCCCC)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7916,CCC(C)(CCC(C)C)C(=O)O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX15206,C=CCSSCC=C,0.0
0.0,,,,,,1.0,,1.0,1.0,,TOX15204,C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21424,CC(C)CCCC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21425,CCC/C=C/C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1901,CCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27117,Cl[Yb](Cl)Cl,0.0
0.0,1.0,0.0,,0.0,,1.0,1.0,1.0,0.0,1.0,TOX5401,C=CC(=O)OCCCCCCOC(=O)C=C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8120,C=CC(C)(C)CC(=O)OC,0.0
,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5402,C=CCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5406,C=C(C)C(=O)OCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9189,N=C(N)N.N=C(N)N.O=C(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9182,CC(C)CC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1596,CCCCCCCCCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14005,NS(=O)(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11521,[PbH2+2],1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9230,CC(C)(C)N(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9231,CC(CO)CO,0.0
1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9236,C=C(C)C(=O)OCCCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9237,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9234,C=CC(C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9235,C=CCCCCCCCCCCC,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,,TOX20461,OCC(S)CS,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4437,C=CCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1156,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24511,CCCOC(=O)CCCCC(=O)OCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2171,CCCCCCCCCCN,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24747,CCCCNP(N)(N)=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24740,CC(C)OC(=O)CCC(=O)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23919,OC[C@H](O)[C@H](O)CO,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX367,N[C@@H](CS)C(=O)O,0.0
,,,,,,,,0.0,,,TOX21217,CC(C)(O)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX24810,CCC(C)CCCC(C)(C)O,0.0
,,,,,,,,0.0,,,TOX26988,NC(CS)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24365,CC(C)(C)NC(N)=O,0.0
0.0,,0.0,1.0,,0.0,,0.0,0.0,0.0,,TOX6900,CCCCCCCCCCCC[N+](C)(C)C,1.0
0.0,,0.0,,,0.0,,0.0,,1.0,,TOX21289,CCCCCCCCCCCCCC[N+](C)(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24493,CCO[Si](CCCNC(N)=O)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27581,CCCCCOC(=O)CCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27582,CCCCCCOC(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27585,CC/C=C\CCOC(=O)C(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27587,CC/C=C\CCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24498,CC[N+](C)(CC)CC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX21981,O=C(O)CF,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX28670,ClCCN(CCCl)CCCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29346,CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6472,O=C(Cl)CCl,
,,,,,,,,0.0,,,TOX2546,CC(=O)NO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX622,[Fe+3],0.0
0.0,,,,,0.0,,,1.0,,0.0,TOX624,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,TOX12578,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX199,CCBr,0.0
,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX198,ClC(Cl)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX194,OB(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3632,O=C(O)[C@H](O)[C@@H](O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29293,COCC(O)CO,0.0
,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7641,CC(C)OC(=O)CCCCC(=O)OC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7640,O=C(O)CC(O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7647,C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21400,CCCCC(CC)(CO)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27466,CC(C)OCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27469,CN(C)CCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5469,CC(C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5461,C=C(C)C(=O)OCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5466,C=C(C)C(=O)OCCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1547,CC(=O)CCl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX20112,CCCCCCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20111,CCCC(=O)OCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20110,CCOC(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20114,C=CC(=O)NC(C)(C)C,0.0
0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,,0.0,TOX20449,[Cu+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5096,COC(=O)CCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1390,ClCC(Cl)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1393,OCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1392,OCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14490,N#CN,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX2159,C=CCCCCCCC=C,0.0
0.0,,,0.0,,0.0,1.0,0.0,1.0,1.0,,TOX2153,CCCC[Sn](CCCC)(CCCC)CCCC,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13566,Cl[In](Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24724,O=CO[AlH3](OC=O)OC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24725,CCCCOC(=O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX17672,CCCC(=O)[O-],
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24721,CN(C)C(C)(C)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24723,CC(=O)O[AlH3](O)O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3825,[As]#[In],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22406,COS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18831,COCCOC(=O)CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1767,COC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24603,N#CCCN(CCO)CCO,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX21234,N#CCCCC(C#N)CCC#N,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12878,CC(O)CC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26614,FCOC(C(F)(F)F)C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26613,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX26820,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,
,,,,,,,,0.0,,,TOX28904,CC(=O)OCC[N+](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24938,C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4621,COCCOCCOC,0.0
0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,1.0,1.0,TOX8038,CCCCNC(=O)OCC#CI,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4628,NC(=O)NNC(N)=O,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4629,COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20614,CC(=O)C(=O)[O-],0.0
0.0,,0.0,,,,0.0,0.0,,1.0,0.0,TOX20611,COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28472,O=S(=O)([O-])[O-].[Li+].[Li+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28474,CCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1615,CS(=O)(=O)Cl,0.0
,,,,,,,,0.0,,,TOX25648,NC/C=C/C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5286,COCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5285,CCOCCOCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13179,O=C(O)CCC(=O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX603,S=C([S-])NCCNC(=S)[S-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX977,C[N+](=O)[O-],1.0
,,,,,,,,0.0,,,TOX976,C[N+]([O-])(CCCl)CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX605,CCCCC(CC)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9059,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,,,,,,1.0,,1.0,1.0,,TOX24796,C=CC(=O)O[Sn](CCCC)(CCCC)CCCC,1.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1949,C#CC(C)(C)O,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1946,CCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1947,CCCCCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1940,CCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1941,CCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1943,CCCCCCCCCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7728,CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4394,CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4395,CC(=O)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4399,CC(=O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7624,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21396,CCC(C)S,0.0
0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5440,NCCCNCCCN,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6935,CCCCCCCCCCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6932,C=CCCCCCCCCCCCCCCCC,0.0
,,,,,,,,0.0,,,TOX6933,CCCCCCCC/C=C\CCCCCCCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9149,CCCCCCCCCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9145,COC(=O)CC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9143,CCCC(C)C,0.0
0.0,,,1.0,,,,,,1.0,,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26869,CNC(C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1378,O=C(O)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1377,FC(F)(Cl)C(F)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1375,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1374,BrC(Br)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2138,CC/C=C/CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2137,CC/C=C\CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3846,COP(=O)(NC(C)=O)SC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24252,CC(C)CCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18818,COC(C)(C)CCCC(C)CC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX13896,ClP(Cl)(Cl)(Cl)Cl,0.0
0.0,,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13326,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18810,C=C[Si](C)(C)O[Si](C)(C)C=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3261,CCCC(C)(COC(N)=O)COC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25079,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25078,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6729,CCCC(=O)OC(=O)CCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6728,CC(C)=CCC/C(C)=C\CO,0.0
0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX6725,CCCCCCC(O)CCCCCCCCCCC(=O)O,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,TOX6724,CCCCOC(=O)/C=C\C(=O)OCCCC,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX6727,CC(C)=CCC/C(C)=C/CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6726,CC(C)=CCCC(C)CCO,0.0
0.0,0.0,0.0,,,0.0,,,,1.0,0.0,TOX15491,CCCCCCCC[N+](C)(C)CCCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29378,CCCCON=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27124,CCCCCCCOC(C)=O,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4641,OCC(CBr)(CBr)CBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4642,O=C(O)C(Cl)Br,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4644,O=C(O)C(Cl)(Cl)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29095,NC(CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29096,OCCCCCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21610,O=C[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1584,CC(C)=CC(=O)C=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1585,CC(C)(CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1586,CC(=O)CCC=C(C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1581,CC(C)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1583,CC(=O)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9608,C=COCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9607,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9606,CC(C)=CC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6125,CC(C)(C#N)C(C)(C)C#N,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5117,CSSC,0.0
,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX5112,CC(C)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5111,CCC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1638,CC(Cl)(Cl)[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1639,CCCCCCCCC=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1636,CC(C)C(=O)O,0.0
0.0,0.0,,,0.0,0.0,0.0,,0.0,1.0,,TOX1637,O=[N+]([O-])C(Br)Br,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1634,CCC(C)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1635,CC(C)C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1632,CC(CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1633,CCCC(C)C(=O)O,0.0
,,,,,,,,0.0,,,TOX2585,NCCCNCCSP(=O)(O)O,0.0
0.0,0.0,,,,0.0,0.0,0.0,1.0,0.0,0.0,TOX24390,CNC(=S)NN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24393,CC(=N\O)/C(C)=N/O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24395,CCCCCCCCCCCCBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28637,CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24397,O=S(=O)(O)C(F)(F)F,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24396,COCCOCCOCCOCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22490,CCO[Si](C)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22491,CCCCC[Si](OCC)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7297,O=C(O)CCCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7294,CCC(C)NC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7295,CCSCCCl,
0.0,,,1.0,,1.0,,,1.0,1.0,,TOX7292,CCCC[Sn](Cl)(Cl)CCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7293,C=C(C)C(=O)OCC(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7291,CO[Si](OC)(OC)OC,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3986,[C-]#N.[Cu+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7749,CC(C)(C)C(=O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,TOX7740,CCCCC(CC)COP(=O)(O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7747,CCC(C)(C#N)/N=N/C(C)(C#N)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3678,CC(S)C(=O)NCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15001,C=CCCCCCCCCC(=O)O,0.0
0.0,,1.0,,0.0,,,1.0,1.0,0.0,,TOX226,[Cd+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX222,CCCCNC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7603,N#CCN(CC#N)CCN(CC#N)CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21370,CC(O)C(CO)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21371,COCCOCCOCCOCCOCCO,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29140,CC(CC(=O)Cl)CC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15266,CC/C=C\CCCCCCCCCCOC(C)=O,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,1.0,0.0,TOX5307,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5934,C=C(C)C(=O)OCC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1938,CCCCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6918,CCCCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6914,C=CCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6915,CCCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6912,COCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6913,CCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7534,C[N+](C)(C)CC(O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20154,C=C(C)C(=O)NCCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX7530,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,,,TOX24893,CCCCCCCCC(CCCCCC)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24897,CCC(CO)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24894,CC(CN)CC(C)(C)CCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24899,CC(C)CC(C)(N)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9167,CNC(=S)[S-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX9164,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9160,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1351,[SnH2+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4182,COCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4185,COC(=O)Cl,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,TOX9298,CCCCCCCCCCCCOCCOS(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9299,CCCCCCCCCCCCCCCCCCOCCO,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7195,CCCCCCCCCCCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7197,COC(=O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3862,CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2113,C=CC(Cl)CCl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3244,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25053,C[N+](C)(C)CCCCCC[N+](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6740,COC(=O)CCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,TOX12077,O=[Se]([O-])[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24807,COC(=O)CCCCCCCC(=O)OC,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX22315,CCOC(=S)[S-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24800,CCCCN(CCCC)C(=S)[S-],0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,TOX26653,CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29356,CCCCCCCCCCCCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29355,CC(C)(C)C(=O)CC(=O)C(C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24485,CCOC(=O)C=CC(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21580,N#CCNCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27529,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4666,OCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4664,CCCC=NO,0.0
,,,,,,,,0.0,,,TOX31403,C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O,0.0
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0.0,,0.0,,,1.0,,,1.0,,,TOX24379,Cl[Au](Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6108,NCCNCCNCCNCCN,
0.0,1.0,0.0,,,0.0,1.0,1.0,,0.0,,TOX6107,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9626,O=C[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21962,CCO[Si](CC)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1658,CCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1659,O=C(O)CC(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1650,CC(=O)C(=O)O,1.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX1652,CCCCCCCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1655,CCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX937,O=[N+]([O-])[O-].[Na+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX939,O=C(O)CN(CC(=O)O)CC(=O)O,1.0
0.0,,0.0,,0.0,0.0,,0.0,1.0,,0.0,TOX4944,N#CCCC(Br)(C#N)CBr,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2306,CCOP(=O)(OCC)SCCSCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1904,CCCCN,0.0
0.0,1.0,,,0.0,0.0,,0.0,1.0,,,TOX1907,N#CCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24320,CCNCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7764,CCCCCCCCCC(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7768,C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2],
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24513,CC(CCO)CCCC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24515,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX206,CCCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX200,OCCBr,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,1.0,,TOX21357,CCCCC/C=C\C=C\C(=O)OCC,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8683,CC(C)CCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15286,CC/C=C/CCCCCCCCCCOC(C)=O,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,0.0,TOX15285,C/C=C/C/C=C\CCCCCCCCOC(C)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX15288,C/C=C/C=C/CCCCCCCO,
0.0,1.0,0.0,,0.0,0.0,1.0,1.0,,0.0,,TOX24779,C=CC(=O)OCCCCOC(=O)C=C,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29298,CCCCCCI,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29296,CCCCCCCCCCCCCCCBr,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,TOX29294,CCOC(=O)CS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29290,CCCOC(=O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6689,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6457,CC(C)(C#N)/N=N/C(C)(C)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7884,CC/C=C\C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5481,CC(C)S,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6979,COP(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26824,C[Se]CC[C@H](N)C(=O)O,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22117,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27192,CC/C=C\CC/C=C/CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27193,C=C(C)CCC[C@H](C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27198,CCCC(C)C(=O)OCC,0.0
0.0,0.0,,,,1.0,,1.0,1.0,,0.0,TOX1333,CN(C)C(=S)SC(=S)N(C)C,
0.0,,0.0,,,0.0,,1.0,1.0,1.0,0.0,TOX1332,CN(C)C(=S)SSC(=S)N(C)C,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX1331,OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1330,OC[P+](CO)(CO)CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1334,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9815,CCCC(CC)CCCCCCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5308,C=C(C)C(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5309,CCOS(C)(=O)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24632,COP(=O)(O)OP(=O)(O)OC,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,TOX5304,CCCCC(CC)COCCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5303,CCCCC(CC)COCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6769,C[Si](C)(C)O[Si](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6765,C=C(C)CC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6766,CC(C)=CC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29339,CCC(C=O)CC,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX4942,OCC(Br)=C(Br)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4941,BrC/C=C/CBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX4940,N#CC(Br)Br,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX15542,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7418,C=C(C#N)CCC#N,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7412,CCCCOCCOCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7413,O=S(=O)([O-])CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX8028,C=CCOCC(O)CS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5542,C=C(C)C(=O)O,0.0
0.0,,0.0,,0.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX18939,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9317,C=CC(C)CCCC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5152,COC(=O)CCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5150,COP(=O)(O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5156,CNC(=O)NC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX21909,Cl[Dy](Cl)Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX910,CS(=O)(=O)OCCCCOS(C)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2096,CCCSSCCC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25950,CC(C)C[C@H](CN)CC(=O)O,
,,,,,,,,0.0,,,TOX3414,NCCC(O)(P(=O)(O)O)P(=O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24680,NCCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1672,N#CC(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1671,NC(=O)C(Cl)(Cl)Cl,1.0
0.0,0.0,0.0,,,,,0.0,0.0,1.0,0.0,TOX1679,CC(=O)C(Cl)(Cl)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1928,CCOCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1929,CCCCCCBr,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1922,CCNCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13264,FB(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2007,CCCCOCCCC,0.0
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0.0,,,,,,,,,1.0,,TOX27880,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1029,CN(C)N=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1028,CCN(CC)N=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX269,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX261,OC(O)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29100,CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21487,CCC(C)(CCCC(C)C)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21484,CC/C=C\CCOC(C)=O,0.0
0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26593,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12813,CCC(O)C(C)(C)C,0.0
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0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX1319,ClC(Cl)=C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1318,ClC(Cl)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1317,ClCC(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4143,O=C=NCCCCCCN=C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9127,CCOC(=O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24945,OCCSCSCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7044,CC(=O)[O-].[Na+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7043,CC(=O)[O-].[K+],0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX7041,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX4961,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4965,O=C(Cl)C(Cl)Cl,0.0
0.0,,,,,,,,,,,TOX27112,CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27110,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7432,CN(C)CCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7433,CO[Si](CCCNCCN)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27115,CC(C)=CCCC(C)=CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7438,CCCCO[PH](=O)OCCCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26169,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26162,CC(C)(C)C(=O)NCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27565,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27562,C/C=C(\C)C(=O)OCC/C=C\CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27560,CC/C=C\CCOC(=O)CCCCC,0.0
0.0,,0.0,,,0.0,,,,,,TOX22090,CCCCCCCCCCCCN(CCO)CCO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22096,OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9661,CC(CCO)CC(C)(C)C,0.0
0.0,,,,,,0.0,,1.0,,,TOX9662,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX20783,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21925,CCSC(=O)N(CC)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21920,CCCCC(CC)COCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22327,COCCCOCCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX22322,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX941,O=N[O-],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28692,CCCCCCCCCC(=O)N[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4775,ClCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7234,COC(=O)C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7233,CC(Br)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,TOX3434,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1690,CCCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX791,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX790,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX794,S=C([S-])NCCNC(=S)[S-].[Mn+2],1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24552,CC(=O)O[AlH3](O)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25979,OC[C@@H](O)C(O)[C@H](O)CO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24682,C=C(C)C(=O)NCCC[N+](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX244,NNC(N)=O,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,,1.0,1.0,TOX29129,OCCCCCCCCCCCCBr,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,0.0,TOX29128,COS(=O)(=O)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27597,CC(COCCO)OCCO,0.0
,,,,,,,,0.0,,,TOX26572,N#CCC(=O)NN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1921,OCC#CCO,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX12832,O=C(O)C(Br)CBr,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12646,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX7591,C=CC(=O)NC(C)(C)CS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7595,CCCCCCCCS(=O)(=O)[O-],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7599,O=C([O-])CS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7598,CC(C)OB(OC(C)C)OC(C)C,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7841,CC(C)CCCCCOC(=O)CS,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7837,CCC(O)OCC(C)OC(O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7834,C=CC(=O)OCCC(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27040,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27043,O=S(=O)([O-])SSS(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27044,CCCCCCCCCCCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27046,CCCCOC(=O)C(C)CC,0.0
0.0,,0.0,,,0.0,,0.0,,,,TOX19721,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24784,C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,,1.0,,1.0,TOX6082,BrCC(Br)(Br)Br,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6083,BrC(Br)C(Br)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX5692,C=CC(=C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1735,CS(C)=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1731,CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1739,CCCO,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25789,CNC(=O)OCC[N+](C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21847,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16299,CCCCCCCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7066,CCCCCCCCCCCC(=O)N(C)CC(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7069,CCC(C)CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,TOX21197,CCCCCC/C=C\CCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7454,CC(=O)CC(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,,0.0,,TOX27545,CCCCCCCCCCCSCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27547,COC(CC(C)CCCC(C)(C)O)OC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27239,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21692,COC(=O)CC(C(C)=O)C(=O)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5502,C=CC(C)(O)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX5505,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,TOX5506,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6851,COCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12998,O=C(O)CCSSCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1404,CNC(=S)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22343,CCCOCCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4431,CSC(C)(C)/C=N\O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10336,N#CCCCl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1503,ClCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7214,O=C([O-])C(=O)[O-].[Ca+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7211,C=CC(C)(C)C,0.0
0.0,,0.0,,1.0,1.0,,0.0,0.0,1.0,,TOX17028,CCCCCCCCCCCCCCCC[N+](C)(C)C,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24577,Br[Ca]Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24576,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24570,NCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24572,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,0.0,,0.0,,,0.0,0.0,0.0,,0.0,TOX27846,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX516,CN(C)N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX515,CN(C)C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX512,CN(C)C(=O)Cl,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24452,BrCCCCCCBr,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22503,CCCCOC(CC)OC(C)COC(O)CC,0.0
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0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,1.0,TOX26883,CCCCCCCCCC(=O)NO,
,,,,,,,,0.0,,,TOX26882,CCC(C)C(N)C(=O)O,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24902,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24903,CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX22426,O=C(O)CC(C(=O)O)S(=O)(=O)O,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25765,NCCCC(N)(C(=O)O)C(F)F,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25768,CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2194,C=CC(=O)OCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12611,CCCSP(=O)(OCC)SCCC,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,,TOX12344,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7007,CCC(=O)OC(=O)CC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4923,N#C/C(N)=C(/N)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4922,NCCCCCCN,0.0
0.0,,,,,,1.0,0.0,1.0,1.0,,TOX166,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX167,CC(CCl)OC(C)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX164,OCC(CO)(CBr)CBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX168,ClCCOCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2977,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7471,CCCCCCCCCCCCCCCl,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6878,OCCSCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX11444,P#[In],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1526,O=C(O)CC(Cl)C(=O)O,1.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX1524,N#CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4733,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7270,CCCCCCCCCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,TOX7279,[Mn+2],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3966,CCC(C)Cl,0.0
,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1740,CCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX750,CC(C)CON=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX752,FC(F)OC(Cl)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24599,CCCCCCCCOCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6275,CCCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5063,CCCCC(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6608,C=C(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6609,CC(C)C(=O)OC(=O)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX285,CC(O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15753,CCCCN(CCC(=O)OCC)C(C)=O,0.0
,,,,,,,,0.0,,,TOX30270,COC(=O)C=C(C)N,0.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26539,CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-],
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX9651,O=C([O-])[O-].[Sr+2],0.0
,,,,,,,,0.0,,,TOX26535,CC(C)CCCC(C)N,
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26534,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9652,C=CC(=O)OC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1890,CC(C)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22196,CCCCOC(=O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22191,CNC(=S)NC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22190,CCCCCCCCCC[N+](C)(C)[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7804,CC(C)(N)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27667,CCCCCCCCCCC=CC#N,0.0
1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4127,CCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27000,ClCCOCCOCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6044,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14255,NC(=O)CF,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3937,CC(C)(C)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24928,CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24929,CCCCCCCCCCCCSC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24921,CCCCC(CC)COC(=O)OOC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24927,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,0.0
,,,,,,,,0.0,,,TOX7026,CCCCCCCCCCCCCCCCCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7021,CCCCOCCOCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24439,CCCCOC(=O)CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3733,CCCC(CCC)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24431,CC(C)(C)NCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21153,C=CC(N)CCC(=O)O,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12361,N#CC(Br)(Br)C(N)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27104,CCCC/C=C/C=C\C=O,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27106,CC(C)=CCCC(C)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26986,O=C(O)C(O)C(O)C(=O)O,0.0
,,,,,,,,0.0,,,TOX26513,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12954,CC(C)(O)C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX20728,CCCCOP(=O)(O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22382,CCCO[Si](OCCC)(OCCC)OCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4710,CCCC(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX1543,CCCCCCCCCl,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX1545,CC(Cl)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1546,O=C(O)CCCl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4715,O=[Cd],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27490,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX7258,CC(C)OC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7253,CCOC(=O)/C=C/C(=O)OCC,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7254,CCC(C)COC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3947,S=C=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6259,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6258,ClCCOP(OCCCl)OCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5041,CCOC(=O)OCC,0.0
0.0,1.0,0.0,,1.0,0.0,1.0,1.0,,0.0,0.0,TOX5045,C=CC(=O)OCCOCCOC(=O)C=C,1.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX5047,CCOCCOCCOCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2018,CCOP(=S)(OCC)SCCSCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5049,COCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2010,CCCCCCCC/C=C\CCCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3930,ClC(Cl)(Cl)Br,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,TOX17706,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5363,O=C(O)CO,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5364,O=CC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX809,O=S(=O)([O-])CCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26042,CCCCCCCCCCCCSCCOCCO,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26516,FC(F)(F)COCC(F)(F)F,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4603,[Be+2],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7829,COCCOCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7536,CCCCCCCCCCCCCCCCCCCl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7823,CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7822,CC(C)(C)C(=O)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27394,CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27642,C=CC(C)(CCC=C(C)C)OC=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27641,CCCCCCCCCCCCOC(C)=O,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX12389,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1477,F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24754,C=CCOC(=O)CCCCCC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9707,O=S(=O)(Cl)Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1289,C=C(Cl)CSC(=S)N(CC)CC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9703,O=S(=O)([O-])[S-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5671,C=CC(C)=O,0.0
0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,TOX2959,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25891,CC(N)CCCC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26241,CCCCCCCCCCCCOCCCN,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28912,O=C([O-])CC(S[Au])C(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1482,CC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1027,O=NN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1026,CCCCN(CCCC)N=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1751,OCC(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1022,CC(=O)CN(CC(C)=O)N=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1752,CC(=O)C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1759,CC(C)CO,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1758,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2227,CN(C)CCCCl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12303,CCCC/C=C\CCCCCCCCCC=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX15305,CCCC/C=C/CCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX121,[N-]=[N+]=[N-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24354,CCCCN(CCO)CCO,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21541,CC(C)CCC(=O)CCC(C)C,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6830,CC(C)(O)CCC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6838,CCCCCCCCCCCCCC(=O)OC(C)C,0.0
,,,,,,,,,,,TOX26705,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26706,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,,TOX22011,CCCCCCCCCCCC(=O)N(C)CC(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22014,ON=CC=NO,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20701,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX4086,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4087,CCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4085,O=P(O)(O)CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1411,O=P(OCCCl)(OCCCl)OCCCl,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1414,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,0.0
,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX1562,N#CC(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1561,NC(=O)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1565,CC(Cl)C(C)Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24621,C[Si](C)(CCCN)O[Si](C)(C)CCCN,0.0
0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,TOX24623,C=CC(=O)OCCCCO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24622,CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24625,O=CN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24624,C=CC(=O)OCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6238,CN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX9910,CC=C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27,C=CC(N)=O,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23,C=CC=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21,CC(=O)N[C@@H](CS)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29,C=CC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1461,[Zn+2],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24752,C=CCOC(=O)/C=C\C(=O)OCC=C,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24759,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3815,O=C(O)C(Br)Br,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4864,CC=CC=O,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX3078,O=C([O-])P(=O)([O-])[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7518,CCCCO[AlH3](OCCCC)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7513,C=CS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7512,CN(C)CCOCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20295,CCCOC(=O)NCCCN(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,1.0,0.0,,0.0,0.0,TOX27629,CCCCCCCCCC(C)C=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27624,C=CCCCCCCCCC(=O)OCCCC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27623,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,0.0
0.0,,0.0,1.0,,0.0,,,,1.0,,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5612,CC(C#N)CCC#N,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25870,CC(=O)N[C@@H](CC(C)C)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20395,CCCCCC(O)/C=C/C=O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25879,CC(=O)NCCCCCC(=O)O,0.0
0.0,,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX29313,O=C(O)CCCCCCCCCCCBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28934,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4690,CC(C)(C)OC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7356,C=C[Si](OCCOC)(OCCOC)OCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7352,CCCCCCCCCCCl,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX4521,CCC(C)(C)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4522,CCCCCON=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX1006,CN(N=O)C(N)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24772,CC(C)=CCCC(C)CCOC=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24472,CCOC(=O)C(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24479,CCO[Si](CCCS)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX459,CCN(CC)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX13983,O=S(=O)([O-])O.[Na+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29364,N#C[N-]C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5854,ClSC(Cl)(Cl)Cl,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5850,CCC=CC#N,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX5851,CC=CCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21567,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4983,N[Pt](N)(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5580,C=CCOC(=O)COCCC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21672,CCOC(=S)SSC(=S)OCC,0.0
0.0,,0.0,,0.0,,,,,,,TOX15589,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26720,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22038,CCCCCCCOC(=O)CCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4328,CCOP(=S)(OCC)OP(=S)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7982,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7983,CCC(O)OCCCOC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5,CC(N)=O,0.0
0.0,,,1.0,,,,0.0,,1.0,,TOX2,CC=O,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX20765,COC(=O)/C=C\C(=O)OC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9,CC#N,0.0
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,TOX28898,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24863,CCOC(=O)CC(C(C)=O)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24867,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9240,C=C[Si](OC)(OC)OC,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX6219,CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2058,CCCCSCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX597,OCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX593,CCN(N=O)C(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7169,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX843,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX845,COS(C)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX844,C=C(C)C(=O)OC,0.0
0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,1.0,TOX846,CN(N=O)C(=N)N[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1837,CCN(CC)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9668,O=[N+]([O-])[O-].[NH4+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6141,O=C(O)CS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7577,CC(CO)(CO)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7579,OCCOCCOCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25779,NCCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2918,O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22209,CCCCCCCCN(C)CCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24985,C=COCCOCCOC=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24980,CN(C)CCCNCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24983,C=CC(=O)OCCOCCOCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7370,CO[Si](C)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX694,CN(C)P(=O)(N(C)C)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX696,CCCCCC(N)=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7086,CCCCCCC(O)CCCCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7085,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,0.0
0.0,0.0,0.0,,,0.0,,0.0,1.0,,0.0,TOX7084,CC(C)OC(=S)[S-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2267,CNC(=O)ON=C(C)SC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24450,CCCOC(OCCC)OCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24451,COC(=O)CCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21137,CC[N+](CC)(CC)CC,0.0
0.0,1.0,0.0,,0.0,0.0,1.0,1.0,,,,TOX24454,CCOC(=O)CC(=O)CCl,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24455,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX479,CNC(=O)CSP(=S)(OC)OC,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,1.0,TOX5830,BrC(Br)C(Br)(Br)Br,
0.0,,0.0,,,0.0,,0.0,,,0.0,TOX6563,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX587,CCOC(=O)CBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22059,CCCC(=O)OCCC(C)C,0.0
0.0,0.0,,,,0.0,,,0.0,1.0,1.0,TOX4300,O=[Se](O)O,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4303,NC(N)=[Se],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7966,O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,,0.0,0.0,1.0,0.0,,0.0,0.0,TOX7963,CC(C)CCCCCCCCCCCCCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4045,CCOS(=O)(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27162,C=CC(=O)CCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27160,C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27167,CNC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24840,C=C(C)CS(=O)(=O)[O-],0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX24845,CCCCOC(=O)CCS,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24844,CCCCCCCCOCCCN,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24847,CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24848,C=CC(=O)NCOCC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5796,CCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1472,CCOC(=O)N(C)N=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9263,CNCCS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX9267,CCO[Si](CCCCl)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX2070,CCCCCCCCCCCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18732,CCOC(=O)CCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7148,FC(F)(F)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7149,N#CCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX7146,CCSCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX868,ClCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1816,C=CCOC(=O)C(=C)C,0.0
,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1817,OCC(Br)CBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX15106,NCCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1818,CCC(C)C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4822,C[Si](C)(C)Cl,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX4824,CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX315,O=[N+]([O-])C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,TOX7556,CCC(=O)[O-].CCC(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7550,O=C([O-])CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21246,OCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21790,CC(C)=CCCC(C)CC=O,0.0
1.0,1.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX6796,COCC(C)OC(C)=O,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24862,O=C(O)CCCCCCCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22266,CCCCCSCCCCC,0.0
0.0,,,,,1.0,1.0,1.0,,,,TOX22264,C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27089,CC(S)C(C)S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27086,CCCCCC/C=C/C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27083,CCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27630,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,1.0
0.0,,0.0,0.0,,0.0,0.0,,0.0,,1.0,TOX1264,O=[Se]=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7310,ClC/C=C\CCl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7314,CC(C)(C)C(=O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26233,CCOC(=O)NC(O)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX13673,COC(=O)CS,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17708,O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17709,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13493,CCOC(=O)C(C)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX413,ClCC(Br)CBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX415,BrCCBr,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2247,C=CC(C)(O)CCC=C(C)CCC=C(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX5218,CCCCCCCCCCCCOCCO,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX5811,CCCCCCCC/C=C\CCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5816,O=C(O)C(=O)O,0.0
0.0,,,,,0.0,,,,1.0,1.0,TOX22462,IC(I)=C(I)I,
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX22465,O=P([O-])([O-])OP(=O)([O-])[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22468,CNC(=O)ON=C(CSC)C(C)(C)C,0.0
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0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6899,N#CCCSCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29264,C/C=C(\C)C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4368,CCOCCOCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4362,CC(Cl)C(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4366,CCN(CC)CC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4798,CC(C)(Cl)[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27416,C=CC(=C)CCCC(C)(C)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27415,C=CC(C)(O)CC/C=C(\C)CC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4797,CCC(Cl)[N+](=O)[O-],0.0
,,,,,,,,0.0,,,TOX31572,CCCC(CCC)(C(=O)OCC)C(=O)OCC,0.0
,,,,,,,,0.0,,,TOX31570,C=C(C)C(=O)OCC(O)CO,0.0
,,,,,,,,0.0,,,TOX31579,N#CSCC(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24827,CC(=O)OCC(C)OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24826,CC(C)CCCC(C)CC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24823,C=C(C)C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24828,C=CCCCCCCCCC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,TOX9203,CCN(CC)CCCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28500,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,0.0
,,,,,,,,0.0,,,TOX25151,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX44,C=CCO,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX45,C=CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX47,C=CCN=C=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX48,C=CCOC(=O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5276,CCCCNCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7120,O=S([O-])CO,0.0
,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5278,CCSC(=O)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1873,C=CC(=O)OCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1874,CCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1877,OCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1879,CCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX332,O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21266,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21265,CCCCCCCCC(CO)CCCCCC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21261,C=CCOCC(O)CCl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27537,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,0.0
,,,,,,,,0.0,,,TOX26831,O=C([O-])CC(O)C(=O)[O-],0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX26400,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28546,CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,
0.0,0.0,0.0,0.0,0.0,,1.0,0.0,,0.0,,TOX22243,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O,
0.0,,0.0,,0.0,0.0,,,,,,TOX24865,CCCCCCCCCCCCCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1206,CC(O)CO,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7334,CCO[Si](CCC#N)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7333,CCO[Si](CCCN)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX654,CC(=O)OC/C=C(\C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24364,BrCCCCBr,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24360,CC(C)CCCC(C)CCO,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24361,NNC(=O)CCCCC(=O)NN,0.0
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1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1384,FC(Cl)(Cl)Cl,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1389,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,1.0
,,,,,,,,,,,TOX25649,C[C@@H](N)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2128,C=C(C)C(=O)OCCO,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26607,O=S(=O)([O-])CC(S)CS,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24856,CCOC(=O)NCCC[Si](OCC)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX24857,CCO[Si](CC(C)C)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4652,O=[N+]([O-])C(Br)(CO)CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4657,OCCCBr,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21954,CCCCCC(=O)CC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21957,CCOC(OCC)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21959,CCOC(=O)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27236,C=C[C@@H](C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24660,SCCSCCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28607,CCCCNC(C)(C)[PH](=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1599,CCCCCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1598,O=C(O)CCCCCC(=O)O,
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX9362,CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX28956,O=S(O)CO[Na],
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1621,CCC(C)C(=O)O,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25385,CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7288,C/C=C(C)/C=C/C=C(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX499,CC(=O)N(C)C,0.0
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0.0,,,1.0,,1.0,,1.0,1.0,1.0,1.0,TOX1464,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX236,CC(O)C(=O)[O-].CC(O)C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX235,[Ca+2].[Cl-].[Cl-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7636,CCC(C)OC(C)CC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29150,CCOC(=O)C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7580,CCCCCCCCCCCCCCCCCl,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX29157,CCCCCCCCCI,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9251,COC(=O)/C=C\C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5453,CC(=O)OCCC(C)C,0.0
0.0,,0.0,,,,,,,,,TOX6902,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6904,CCCCOCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6906,CCCCCCCCCCCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6908,CCCCCCOCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9170,CC(=O)C=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26815,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26816,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25850,C[N+](C)(C)CC(O)CC(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10197,CC(C)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18795,C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9283,[SbH6+3],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1109,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1104,ClC(Cl)C(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17649,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24241,CCCCC(C)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5337,NC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3271,CC(=O)OC(C)C[N+](C)(C)C,0.0
0.0,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,TOX12683,COC(=O)/C=C(\C)OP(=O)(OC)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17582,CCS(=O)(=O)CCSP(=O)(OC)OC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6739,O=C(Cl)OCCOCCOC(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4263,O=P(O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9600,C=C(C)C(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27535,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4676,C=CC(=O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4670,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24973,CCCCC(CC)C(=O)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24975,CC(O)CN(CCCN(C)C)CCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24974,CN(C)CCCNCCCN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9617,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6130,CCC[N+](CCC)(CCC)CCC,0.0
,,,,,,,,0.0,,,TOX2738,NC(CSCC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX2730,C[N+](C)(C)CCOC(N)=O,0.0
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0.0,,0.0,,0.0,,,1.0,1.0,0.0,,TOX24504,O=[N+]([O-])O[Cd]O[N+](=O)[O-],
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0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1348,NC(N)=S,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX307,COCCl,0.0
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29341,CC[Ge](Cl)(CC)CC,0.0
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,,,,,,,,0.0,,,TOX27778,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9329,COC(C)COC(C)COC(C)CO,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1666,CCCCCCCCCCCCCC(=O)O,0.0
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0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1931,CCCCCCO,0.0
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7798,C=C(C)CNCC,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7797,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13276,CCCOCC(C)OCC(C)O,
0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,TOX24527,O=C(CS)OCCOC(=O)CS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24522,CCN(CC)C(=O)N(CC)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX279,C=C(C)CCl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29111,CCCCCCCCCCl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX5492,CCCCCCCCCCCCCl,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6943,OCC(CO)(CO)CO,0.0
,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX14091,CCCCC(=O)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX29807,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26360,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,0.0
0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,TOX27187,CCC(=O)OCCC(C)CCC=C(C)C,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX27183,CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO,
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27189,CCCCCCCCCCOC(C)=O,0.0
0.0,1.0,1.0,,,0.0,1.0,1.0,1.0,1.0,0.0,TOX1322,CCN(CC)C(=S)SSC(=S)N(CC)CC,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1496,N#CCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1495,O=C(O)CBr,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13511,O=S(=O)(O)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13519,O=C(Cl)/C=C/C(=O)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24202,CCCCCCCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24200,O=C(O)CCSCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2676,CC(C[N+](C)(C)C)OC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5371,FC(F)(F)C(Cl)Br,0.0
,,,,,,,,0.0,,,TOX3239,CCC(C)C(C)(COC(N)=O)COC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3235,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6773,CC(O)CCO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6775,O=C(O)CCS,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4222,N=C(N)N[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4955,CC(C)(C)OOC(C)(C)C,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28562,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7427,CN(C)CCOCCO,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27578,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27579,CC/C=C\CCOC(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX493,CO[PH](=O)OC,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8010,CCOC(=O)CC([O-])C(=O)OCC,0.0
0.0,1.0,0.0,,,1.0,1.0,1.0,,,,TOX8015,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5577,C/C=C(/C)C#N,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6174,C=CCN(CC=C)CC=C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5141,O=C(NCO)NCO,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25942,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7228,C=CCCC#N,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX7227,C=CC/C=C/C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7223,CCCCOC(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3936,CCSC(=O)N(CC(C)C)CC(C)C,0.0
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0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1688,CCCCCCCCCCC=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1684,CCCCCCCCCCCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1683,O=C(O)CCCCCCCCCCCC(=O)O,0.0
0.0,1.0,,,1.0,1.0,1.0,0.0,,,1.0,TOX1680,O=C(CCl)C(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7364,CCCCCCCC(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13701,CN(C)CCCCCCN(C)C,0.0
0.0,,,,,1.0,,1.0,1.0,,,TOX24549,N#C[Au-]C#N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX250,ClC(Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX252,CCC(Br)(CC)C(=O)NC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21321,CC(O)C(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29136,CCCCCCCCCCCCCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21490,C/C=C(\C)C(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6564,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5963,CCCSC(=O)Cl,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26560,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26566,C=CCCCCCCCCC(=O)OC,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3192,CC(O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27681,CCC(=O)C(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1307,ClC=CCCl,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1304,NCCS(=O)(=O)O,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX7635,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX681,CCCCCCCN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21861,CCOP(O)OCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24958,C[Si](C)(C)O[Si](O)(O)O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24951,C=C(C)C(=O)OCCOP(=O)(O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6091,FC(Cl)(Cl)C(F)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9848,CCC(CC)C(C)CCOC(C)=O,
0.0,0.0,0.0,,0.0,0.0,1.0,1.0,0.0,0.0,1.0,TOX5355,O=CCCCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21126,N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12624,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,0.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX12627,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16288,CCCCCCCCCCC(CO)CCCCCCCC,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,0.0,TOX7050,CN(C)C(=S)[S-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7443,C=CC(=O)NCOCCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX7449,CCCCCCCCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29309,ClCCCCBr,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29308,CCCCCCCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29307,CCCCCCCCCBr,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27552,CCCCCCOC(=O)CCCCC,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27553,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27556,CC=C(C)C(=O)OCCC(C)CCC=C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27558,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27559,CCCCCCOC(=O)CCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX22089,CCCCCCCCCCCCSC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9679,Cl[Sn](Cl)(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9671,CC(O)(P(=O)([O-])O)P(=O)([O-])O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9677,O=[Si]=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22335,CCCCOC(=O)[C@H](C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22337,CCCOC(=O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22338,CC(COC(C)(C)C)OCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2254,CCOP(=S)(OCC)SCSC(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1519,CCCCOCCOCCO,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1518,O=C(O)/C=C/C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1517,O=C(O)/C=C\C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1516,CCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1515,CCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1513,CCCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7201,CCC(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7204,CN=C=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7206,CC(C)=CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3914,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3917,ClCCOCOCCCl,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX520,CC(C)=CCl,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24564,CN(C)CCCN(C)CCCN(C)C,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24565,NCCCOCCOCCOCCCN,1.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX505,CN(C)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX508,C[As](C)(=O)O,0.0
0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,1.0,TOX11863,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX11862,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11860,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11865,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,TOX11864,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26095,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26548,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7589,CCCCOCC(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7586,C=C(C)C(=O)OCC[N+](C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7857,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4176,C=C(C)C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4177,COP(N)(=O)SC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4174,CCCCSP(=O)(SCCCC)SCCCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27058,CCOC(=O)CCC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17580,CNC(=O)CSP(=O)(OC)OC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27051,C=CC(C)=CCC=C(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27057,CCOC(=O)CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27056,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24972,C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24793,O=S(=O)([O-])CC(O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24976,C=CCOCC(CC)(CO)COCC=C,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,TOX24978,CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24798,CC(C)CP(=S)([S-])CC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2188,CCCCCCCCCCCC#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2186,C=C(C)C(=O)OCCOCC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12358,CCNC(=O)NC(=O)/C(C#N)=N/OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3588,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7076,CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4918,C=CCNCC=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,,TOX4911,CCCCC/C=C/C=C/C=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4913,CCCCCCCCCC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4915,C=C(C)C(=O)OCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4916,C=CC(=O)NC(C)(C)CC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4917,CC(=O)CC(C)(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17207,O=C([O-])C(Cl)Cl,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX7461,NNC(=S)NN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21514,CCCCC/C=C\CCC=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21519,CCCC(C)C(O)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,TOX27202,C=C/C(C)=C/C/C=C(\C)CCC=C(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX8726,CCCCCCCCCCCCCCOS(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6841,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6842,CCCCCCCCCC(=O)OC,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX6849,OC/C=C/CO,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX292,O=CCCl,0.0
0.0,,0.0,1.0,0.0,,,,,,,TOX391,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4726,NC(N)=O.OO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4724,CCCCCCCC(=O)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX7263,CCCCCOC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7267,CCCCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7266,CCCCCCCCCCCCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7265,OCCCCCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7269,C=CCCCCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7268,CCCCCCCCCCCCCCC,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX742,NC(=O)CI,
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX743,IC(I)I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24580,C=CCOCC(CO)(COCC=C)COCC=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24589,COC(=O)CCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX562,FC(F)OC(F)(F)C(F)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3027,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6619,O=S(=O)(Cl)c1ccccc1,0.0
0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX26525,COc1cc(O)cc(O)c1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26523,O=C(O)[C@H](O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4463,Nc1ccccc1S(=O)(=O)O,0.0
0.0,,1.0,,,0.0,,0.0,0.0,1.0,1.0,TOX1106,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX22180,CNC(=O)Nc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22181,CC(=O)Nc1ccc(C)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22189,CC(C)N(c1ccccc1)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7876,CCc1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7877,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4113,CCOP(=S)(CC)Sc1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX24002,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27071,Cc1ccccc1CCO,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27074,CC(C)COC(=O)c1ccccc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24914,O=C(O)c1cc(Cl)cc(Cl)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX956,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24918,C=CCOc1c(Br)cc(Br)cc1Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5642,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1708,O=C([O-])c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1709,NC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25753,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,TOX958,Nc1ccc([N+](=O)[O-])cc1N,1.0
1.0,,0.0,,,0.0,,0.0,0.0,,0.0,TOX4781,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,1.0
,,,,,,,,0.0,,,TOX28636,CNCC(=O)c1ccc(O)c(O)c1,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,,0.0,TOX4930,Cc1ccc(N)c(N)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25007,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX5889,ONc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX5888,O=CC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,TOX25005,ClCc1ccc(Cl)cc1Cl,
,,,,,,,,0.0,,,TOX31626,Cc1ccc(C(=O)C(=O)[O-])cc1C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20285,CC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX20284,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4704,Cc1ccc(C(C)(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10307,Nc1cc(Cl)cc(Cl)c1,0.0
0.0,,0.0,,,,0.0,,,1.0,,TOX1559,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7249,O=Cc1ccc(C(=O)O)cc1,1.0
0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7247,CC(C)(O)c1ccccc1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7241,ClCc1ccccc1Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7240,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24617,N#CCc1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24618,COc1cccc(Br)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7312,CC(O)COc1ccccc1,0.0
0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,,0.0,TOX764,CC(C)OC(=O)Nc1cccc(Cl)c1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX766,CC(C)OC(=O)Nc1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6265,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5074,O=C(O)c1ccc(O)cc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3041,NC(=O)OCC(COC(N)=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX3044,CCNC(C)Cc1cccc(C(F)(F)F)c1,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12417,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,
0.0,0.0,,,,0.0,0.0,,,0.0,0.0,TOX26055,COc1ccc(C=CC(=O)OCCC(C)C)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26509,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5668,COC(=O)c1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5662,CC(=O)C=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX617,C=CCc1ccc(O)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24939,COc1c(Br)cc(Br)c(C)c1Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24930,NS(=O)(=O)c1ccccc1OC(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25089,NS(=O)(=O)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,1.0,TOX24429,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12316,Cc1cc(O)cc(C)c1Cl,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX29366,COC(=O)c1ccc(CBr)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,1.0,1.0,1.0,TOX155,S=C=NCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX153,ClCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX152,OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX151,CC(=O)OCc1ccccc1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5864,CCOc1ccc(N)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5862,CCOc1cccc(N)c1,0.0
0.0,0.0,0.0,0.0,,,,0.0,,,0.0,TOX26265,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26264,CCOc1cc(NC(C)=O)ccc1C(=O)OC,0.0
0.0,0.0,1.0,,0.0,,0.0,0.0,1.0,1.0,1.0,TOX27242,COc1ccc(N)cc1N,1.0
0.0,0.0,,,,0.0,0.0,,0.0,1.0,0.0,TOX20732,O=C=Nc1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20731,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,0.0
,,,,,,,,0.0,,,TOX20734,CCCCC(CC)COC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX24635,C=Cc1ccc(S(=O)(=O)[O-])cc1,1.0
0.0,0.0,0.0,,,,,,,,,TOX24639,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,
,,,,,,,,1.0,,,TOX31681,Nc1cc(C(F)(F)F)ccc1S,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28731,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28736,CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28735,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28734,CC(NN)c1ccccc1,0.0
,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1860,O=Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27818,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27816,CCN(CC)C(C)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5640,Cc1cccc(C(=O)O)c1[N+](=O)[O-],0.0
0.0,0.0,1.0,,,0.0,0.0,,1.0,1.0,,TOX5058,CCN(CC)c1ccc(N)cc1,1.0
1.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,,0.0,0.0,TOX38,C=CCOc1ccc(CC(=O)O)cc1Cl,
1.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX708,NNc1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX18924,CCCCCCOc1ccccc1C(=O)O,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX12431,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,1.0
0.0,0.0,0.0,,1.0,1.0,,0.0,,1.0,,TOX6655,CCOc1ccc([N+](=O)[O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25300,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6652,CC(C)c1ccc(C(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26073,O=C(O)CNC(=O)c1ccccc1,0.0
1.0,0.0,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26078,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7521,O=Cc1cccc(Br)c1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25759,CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26389,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27038,CCc1ccc(O)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2922,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5607,C=CCc1ccc(OC)c(OC)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28927,COc1cc(CC(C)N)c(OC)cc1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28929,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3523,CC(C)c1cccc(C(C)C)c1O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2217,COc1cc(OC)c(OC)cc1C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24401,N=C(N)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24407,Cc1ccc(C(N)=O)cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3295,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,,0.0,TOX12337,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX135,c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX134,O=Cc1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,,0.0,TOX5840,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX29386,O=C(CBr)c1ccccc1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29383,COc1ccc(C=O)cc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1311,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1359,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX575,C=CCc1ccc(OC)cc1,0.0
,,,,,,,,0.0,,,TOX31528,COC(=O)c1ccc(NC(C)=O)cc1OC,0.0
,,,,,,,,0.0,,,TOX31529,COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,0.0
,,,,,,,,0.0,,,TOX31520,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0
,,,,,,,,0.0,,,TOX31521,CCOC(=O)c1ccc(O)c(O)c1,0.0
,,,,,,,,0.0,,,TOX31525,CC(=O)c1ccc(O)c(C(N)=O)c1,0.0
,,,,,,,,0.0,,,TOX31526,CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20719,CC(=O)CC(=O)Nc1ccc(C)cc1C,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20718,COc1cc(Cl)c(OC)cc1N,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20711,CCOC(=O)c1ccccc1C,0.0
0.0,,,,,,,0.0,,,1.0,TOX20713,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,
0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,,1.0,TOX20715,C=CC(=O)OCCOc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20714,Cc1cc(C)c(N)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24878,CCCOC(=O)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24650,Cc1ccc(N(CCO)CCO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24877,CCC(=O)Nc1cccc(N)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28715,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28714,O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2027,Nc1ccc(F)cc1,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,,0.0,TOX6220,CCOc1cc(OCC)c(C(C)=O)cc1OCC,0.0
0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX5037,CCN(CC)c1cccc(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1134,NC(=S)Nc1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX17515,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX15,CC(=O)NNc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX721,CCOc1ccc(NC(=O)CC(C)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX859,CC(O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX580,CCOc1ccc(NC(N)=O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX581,CCOc1ccccc1C(N)=O,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX855,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX4855,COc1cc(N)ccc1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1828,CC(=O)c1ccccc1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1823,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3089,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7506,O=C(Cl)c1cc(Cl)cc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7507,COC(=O)c1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX281,O=[N+]([O-])c1ccc(Cl)cc1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5629,Cc1cc([N+](=O)[O-])ccc1N,0.0
0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5628,Cc1c(N)cccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,TOX26902,COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22219,CCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25847,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25843,OCc1ccccc1O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28948,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,
0.0,0.0,1.0,1.0,1.0,,0.0,0.0,1.0,1.0,0.0,TOX4687,CC(C)(C)c1ccc(O)c(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4683,CCCCOC(=O)c1ccccc1N,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18686,Cc1cccc(C(=O)O)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7342,[S-]c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7343,CC(C)(C)c1ccc(C=O)cc1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4532,COc1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2279,CC(C)c1cccc(C(C)C)c1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24466,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24465,Nc1ccc(S(=O)(=O)O)c(N)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24462,CCO[Si](OCC)(OCC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25591,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX445,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX444,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX446,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX441,CC(Oc1cc(Cl)ccc1Cl)C(=O)O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX440,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX443,CCCCOC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX442,O=C(O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4997,O=[N+]([O-])c1cccc(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4998,O=[N+]([O-])c1ccc(Cl)cc1Cl,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4999,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4337,CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4338,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7978,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27174,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,0.0
,,,,,,,,0.0,,,TOX31507,COC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0
0.0,,0.0,,0.0,0.0,1.0,0.0,,,,TOX24851,C=CC(=O)OCC(O)COc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28777,CN(C)C(=O)CNC(=O)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX28779,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,0.0
0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX6202,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6203,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,1.0
0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,,TOX6207,Oc1ccc(Cl)c(Cl)c1Cl,
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6204,O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,TOX6205,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,
0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,1.0,,TOX6208,Oc1cc(Cl)cc(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6209,Oc1c(Cl)ccc(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5014,ClC(Cl)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2049,Cc1cc(C)c(O)c(C)c1,0.0
0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,,TOX876,Cc1cc(O)ccc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7158,O=C(Cl)OCc1ccccc1,0.0
,,,,,,,,0.0,,,TOX3315,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1808,Cc1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1801,CCN(CCO)c1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1800,CCN(CC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,TOX1803,CC(=O)CC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4835,O=CC=Cc1ccccc1,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4834,O=C/C=C/c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX13876,BrCCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27617,COc1cc(C)ccc1C(C)C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX27610,O=CCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27344,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26699,CC(C)NCC(O)c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20694,CCCCOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20697,Cc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22276,CCOc1ccccc1O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,TOX22273,CC(C)c1ccc(O)c(C(C)C)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22279,CC(C)C(=O)OCCOc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1807,Cc1ccccc1C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24997,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.0
0.0,,0.0,,0.0,0.0,,0.0,,1.0,,TOX24992,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7368,O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1780,CCOC(=O)c1ccccc1C(=O)OCC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1781,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0.0
0.0,,,,,,,0.0,0.0,,1.0,TOX1788,O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1789,NC(=O)c1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX682,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4600,C[N+](C)(C)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24447,COc1cccc(C=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24441,Cc1ccccc1CCl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24440,CCC(C)c1cccc(C(C)CC)c1O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14087,NCCc1ccc(O)cc1,0.0
0.0,,0.0,,,0.0,,,,1.0,,TOX13468,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23873,NCC(O)c1ccc(O)cc1,0.0
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2527,CCCOC(=O)c1ccc(O)cc1,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,,1.0,,TOX2525,CCCCC(CC)COC(=O)c1ccc(O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,TOX2256,CC(=O)c1ccc(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2523,CCCCCCCOC(=O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX2522,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2521,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2520,CCOC(=O)C=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2529,COC(=O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2528,CCOC(=O)c1ccc(O)cc1,0.0
0.0,0.0,,,0.0,0.0,,0.0,,1.0,,TOX5807,CCCCCCCCOc1ccc(C(=O)O)cc1,
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX11121,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1.0
0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4035,O=C(O)CCCOc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX889,C=Cc1ccc(C)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX21468,NC(=O)Nc1ccc(Cl)c(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21460,O=C(O)c1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27645,COC(=O)c1ccc(OC)cc1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX10384,Nc1ccc(Cl)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27159,Cc1ccc(OC(=O)CC(C)C)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27150,CC(C)(C)OC(=O)c1ccccc1C(=O)O,0.0
,,,,,,,,0.0,,,TOX31564,COc1cc(/C=C/C(N)=O)cc(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24830,CC(C)(O)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1446,Cc1cccc(C)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1448,Cc1ccc(N)c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4800,Oc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9279,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,TOX2060,O=Cc1ccccc1[N+](=O)[O-],0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2061,O=Cc1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25122,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25127,C=CCc1ccccc1OCC(O)CNC(C)C,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,,,0.0,TOX53,CCOc1ccc(NC(C)=O)cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28751,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX893,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX1771,CCC(C)(C)c1ccc(O)cc1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4815,Cc1c(N)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4814,Cc1ccc(Cl)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1867,Nc1ccc(Br)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1864,Cc1ccc(O)c(C)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1869,Cc1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1868,Cc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX322,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7540,CCCCNS(=O)(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7546,C=C(C)c1cccc(C(=C)C)c1,0.0
0.0,,0.0,,,0.0,,0.0,0.0,1.0,1.0,TOX21883,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29006,CNC(=N)NC(=O)Nc1c(C)cccc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29009,[NH3+]c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21783,NC(=S)c1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27523,CC(C)c1ccc(S(=O)(=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27526,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4660,Cc1ccccc1Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20324,CNC(=O)Oc1cccc(C(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26419,CCC(=O)Nc1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26946,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26415,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,0.0
0.0,,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26417,CCNC(=O)/C=C/c1cccc(Br)c1,0.0
0.0,0.0,,,1.0,0.0,,0.0,1.0,,,TOX22252,CN(C)c1ccc(SC#N)cc1,0.0
,,,,,,,,0.0,,,TOX23848,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX27098,CC(CC=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27095,CCOC(=O)CCc1ccccc1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27094,CCOC(=O)CC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27091,CCC(=O)OC(C)c1ccccc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3589,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7302,O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1053,CN(N=O)c1ccccc1,0.0
0.0,1.0,0.0,0.0,,,,1.0,0.0,,,TOX25807,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25805,CC(C)(C)NCC(O)c1ccccc1Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24316,Cc1ccc(S(=O)(=O)O)cc1.O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX401,Nc1ccc(O)c(N)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX402,Cc1ccc(N)cc1N,
0.0,,0.0,,1.0,1.0,,0.0,,1.0,,TOX2508,CCCCCCCCCCCCc1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6557,OCCN(CCO)c1cccc(Cl)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6558,COc1ccccc1NC(=O)CC(C)=O,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25370,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX14972,Cc1ccc(C(C)C)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29278,BrCCOc1ccccc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22063,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7933,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7932,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4018,COc1c(Cl)ccc(Cl)c1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4012,Brc1ccc(Br)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21441,Cc1ccccc1OCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27427,CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27136,Fc1c(F)c(F)c(Br)c(F)c1F,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,TOX27425,CCCCc1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27130,C/C=C(\C)C(=O)OCc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX27423,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27138,CC(C)(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27428,CCOC(=O)COc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5422,N#CC(O)c1ccccc1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,TOX5421,O=C(NO)c1ccccc1,
,,,,,,,,0.0,,,TOX31600,Nc1ccccc1C(=O)OCC(O)CO,
,,,,,,,,0.0,,,TOX31609,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5768,N#CCc1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5764,O=[N+]([O-])c1ccc(CCO)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5765,O=[N+]([O-])c1cccc(O)c1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5763,O=[N+]([O-])c1ccccc1CCO,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX9218,CCc1ccc(Br)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24819,O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25141,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1121,N=C(N)NC(=N)NCCc1ccccc1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18700,COc1cc([N+](=O)[O-])ccc1N,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24763,CCOC(=O)c1ccc(N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24764,CC(C)C(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24765,CC(=O)OCC=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1848,CCNc1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1841,CNc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX15163,COc1ccc(OC)c(OC)c1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX349,COc1ccc(N)c(C)c1,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,TOX25601,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8666,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1657,CC(=O)c1ccc(C(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8663,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1483,O=CCc1ccccc1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,TOX26439,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27135,Cc1ccccc1S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27131,CC(C)=CCOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27420,COc1cc(CCC(C)=O)ccc1O,0.0
,,,,,,,,0.0,,,TOX26403,N[C@H](C(=O)O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1212,O=C(O)c1ccc(O)c(O)c1,0.0
,,,,,,,,0.0,,,TOX31544,O=C(CCCl)NCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26059,COc1ccc(/C=C/C(=O)O)cc1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7320,O=[N+]([O-])c1ccc([O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7321,O=S(=O)([O-])c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21529,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24374,CC(=O)c1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24370,CCCCNc1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27935,FC(F)(F)c1ccc(Cl)cc1Cl,0.0
,,,,,,,,0.0,,,TOX31018,Cc1cc(O)c(C)c(C)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2741,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3113,COc1ccccc1O,0.0
,,,,,,,,0.0,,,TOX3163,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,0.0
0.0,1.0,0.0,,1.0,0.0,,1.0,0.0,1.0,1.0,TOX12514,O=Cc1ccccc1C=O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22437,COC(=O)Nc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX420,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX427,Nc1cc(Cl)c(N)c(Cl)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX426,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,1.0,TOX424,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4359,Oc1cc(Cl)c(Cl)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2472,CCCCc1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27447,NNC(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27440,CC(C)c1ccc(C#N)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27443,COc1cc(C)cc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5403,CCCCCCOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX5744,O=[N+]([O-])c1ccccc1CCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5745,O=[N+]([O-])c1ccc(CCl)cc1,
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5742,O=C(Cl)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5743,O=[N+]([O-])c1cccc(CCl)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5740,O=C(Cl)c1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5741,O=C(Cl)c1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9184,Nc1ccc(S(=O)(=O)[O-])cc1,0.0
,,,,,,,,0.0,,,TOX31549,CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25166,CCN(CC)CC(=O)Nc1c(C)cccc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25169,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX92,COc1ccccc1N,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX91,Nc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX97,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX94,Nc1ccccc1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28798,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28791,CN[C@H](C)Cc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28790,CN[C@@H](C)Cc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28793,C[C@@H](N)C(=O)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28792,C[C@H](N)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28794,CCN[C@@H](C)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28797,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,0.0
0.0,1.0,,,,1.0,1.0,,1.0,,1.0,TOX1150,CC(=O)O[Hg]c1ccccc1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1158,NC(=O)c1ccccc1C(N)=O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2170,NC(=O)c1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2172,CNC(=O)Oc1ccc(N(C)C)c(C)c1,1.0
0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,1.0,0.0,TOX24514,CCCCCCOC(=O)c1ccc(O)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3378,NC[C@H](O)c1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24746,CC(C)OC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17696,CN/C=N/c1ccc(C)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18855,Fc1cccc(Cl)c1CCl,1.0
0.0,1.0,0.0,,0.0,0.0,1.0,1.0,,0.0,1.0,TOX368,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24811,Cc1cc(Cl)ccc1/N=C/N(C)C,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26634,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22299,CC(C)c1ccc(O)cc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX7494,Cc1cccc(N)c1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7496,O=C([O-])COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7498,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1238,Oc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27584,CCCCCC(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1093,C=CCOc1ccccc1OCC(O)CNC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24356,OCCNCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24352,COC(=O)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2543,CC(=O)Nc1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5269,CCNc1cc(O)ccc1C,
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX620,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX628,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,TOX6519,CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX6512,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.0,TOX193,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX3149,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24769,CC(C=O)Cc1ccc(C(C)C)cc1,0.0
0.0,0.0,0.0,,,0.0,,,1.0,0.0,0.0,TOX21409,O=C(CCl)Nc1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21403,COc1ccc(OC)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21404,Cc1cc(O)c(Cl)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21405,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27468,Cc1cccc(C(C)(C)C)c1O,0.0
,,,,,,,,0.0,,,TOX31582,CCOC(=O)C(=O)CCc1ccccc1,0.0
,,,,,,,,0.0,,,TOX31589,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5722,CC(=O)c1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5723,CC(=O)c1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5724,CC(=O)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5725,Nc1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5726,Nc1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5661,C=C(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12891,O=C(Cl)c1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6285,COc1ccc(C=O)cc1OC,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX14324,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5094,COCCOC(=O)c1ccccc1C(=O)OCCOC,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,TOX28809,COc1cc(CCN)c(OC)cc1Br,
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX28808,COc1cc(C[C@@H](C)N)c(OC)cc1Br,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28805,COc1cc(CCN)cc(OC)c1OC,0.0
0.0,,1.0,,,0.0,,1.0,,,1.0,TOX28804,CCCSc1cc(OC)c(CCN)cc1OC,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28807,COc1cc(C[C@H](C)N)c(OC)cc1Br,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28806,COc1cc(CC(C)C)cc(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1395,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5486,CC(C)NCC(O)c1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1398,Cc1cc(C)c(N)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4413,CC(=O)Nc1ccccc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4412,CC(=O)Nc1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1179,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0.0
1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,TOX13562,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24722,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28119,CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18830,CCCC(=O)OC(C)(C)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21232,CC(C)c1cc(C(C)C)cc(C(C)C)c1,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX6701,Cc1ccc(S(=O)(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11956,CCCNC(C)C(=O)Nc1ccccc1C,0.0
,,,,,,,,0.0,,,TOX20948,O=C([O-])CCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24932,CC(C)c1ccc(S(=O)(=O)O)cc1,0.0
,,,,,,,,0.0,,,TOX31443,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,0.0
,,,,,,,,0.0,,,TOX31447,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28720,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27700,CCCc1ccccc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27706,CCC(=O)OCc1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28619,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,0.0
,,,,,,,,0.0,,,TOX2704,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1617,Cc1cccc(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1610,O=C(O)c1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1618,Cc1ccc(C(=O)O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25640,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX607,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25461,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1948,CNC(=O)Oc1ccccc1OC(C)C,0.0
1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4397,CC(=O)CC(=O)Nc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4392,CC(=O)Nc1ccc(C(=O)O)cc1,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX7620,COc1ccc(NC(C)=O)cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7625,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,0.0
,,0.0,,0.0,,0.0,0.0,,0.0,0.0,TOX5447,ICCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5449,O=[N+]([O-])c1cccc(I)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24689,COc1ccc(NC(=O)CC(C)=O)cc1,
0.0,,0.0,,,0.0,0.0,0.0,,,,TOX26865,Clc1cc(Cl)c(OCC#CI)cc1Cl,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26868,NC(=S)NS(=O)(=O)c1ccc(N)cc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22151,COC(=O)/C=C/c1ccccc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22157,CON(C)C(=O)Nc1ccc(Br)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3729,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1379,Nc1c(Cl)cc(Cl)cc1Cl,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4479,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,,1.0,TOX4473,Nc1cc(Cl)ccc1O,1.0
0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX4471,Nc1cc(Cl)c([N+](=O)[O-])cc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1116,CCOc1ccc(NC(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4474,Nc1cc(Cl)cc(S(=O)(=O)O)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2130,O=Cc1ccc(Cl)cc1Cl,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2133,CCOC(=O)c1cccc(N)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24709,COc1ccc(OC)c(NC(=O)CC(C)=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24703,N#Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24701,COC(=O)c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX23950,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX18814,NC(=O)c1ccc(N)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18813,NNC(=O)c1cccc(C(=O)NN)c1,0.0
0.0,1.0,0.0,,0.0,0.0,,,1.0,,1.0,TOX28130,O=[N+]([O-])C=Cc1ccccc1,
0.0,0.0,0.0,1.0,,,,,0.0,,0.0,TOX28132,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,1.0
0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,TOX156,N#CSCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25072,O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4896,CNC.O=C(O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4890,Cc1ccc(C(C)(C)O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29375,CNC[C@H](O)c1ccc(O)c(O)c1,0.0
0.0,0.0,,,,0.0,,0.0,,0.0,1.0,TOX4274,CC(C)N(C(=O)CCl)c1ccccc1,
0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,,1.0,TOX804,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26490,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27126,CCOC(=O)c1ccccc1OC,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX4646,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.0
,,,,,,,,0.0,,,TOX31463,CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,0.0
0.0,,1.0,,,0.0,,,1.0,1.0,1.0,TOX21617,O=C(Nc1cccc(Cl)c1)OCC#CCCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27729,Oc1ccccc1F,0.0
0.0,0.0,1.0,,,0.0,,0.0,0.0,0.0,0.0,TOX6124,CN(C)c1ccc(N(C)C)cc1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5863,CCOc1ccccc1N,0.0
,,,,,,,,0.0,,,TOX25666,N=C(N)NN=Cc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX25669,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX959,Cc1ccc([N+](=O)[O-])cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24399,O=P(O)(O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24391,CC(C)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX23829,COc1ccc(N)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1965,Clc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX1962,OCCN(CCO)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1968,CCOc1cc(C=O)ccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1969,COc1cc(C=O)ccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX221,CC(C)(C)c1ccc(O)cc1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX220,CC(C)(C)c1cc(O)ccc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21372,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX21379,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29144,CC[C@H](N)c1ccccc1,0.0
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX24895,CC(C)(C)OC(=O)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24898,C=Cc1ccc(OC(C)=O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4455,CC(=O)Nc1ccc(N)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4454,CC(=O)Nc1cccc(N)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1139,Nc1cccc(N)c1,0.0
0.0,0.0,1.0,,,,0.0,1.0,0.0,1.0,0.0,TOX1138,Nc1ccc(N)cc1,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28155,CC(C)(C)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28154,CCCc1ccc(N)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27646,CC(C)COC(=O)C=Cc1ccccc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX2111,CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX2448,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5329,Fc1ccccc1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24808,CC(C)(C)c1ccc(CCC=O)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX29352,CCCCC/C(=C/c1ccccc1)CO,0.0
0.0,,,,,,,0.0,1.0,1.0,1.0,TOX29350,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29351,O=[N+]([O-])c1ccc(CBr)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28650,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21347,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21346,CCOC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4661,Cc1ccc(Br)cc1,0.0
,,,,,,,,0.0,,,TOX31404,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21636,CC(=O)OC(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21639,Cc1ccc(S(=O)(=O)[O-])c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21638,OCCCc1ccccc1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,,1.0,0.0,TOX27933,CCCCCCCCOC(=O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9338,COc1ccc(Br)c(C)c1,0.0
0.0,,,1.0,,0.0,,,0.0,1.0,,TOX6101,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,1.0
,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29330,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,1.0
0.0,,0.0,,,,,,,1.0,,TOX5139,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,
0.0,1.0,1.0,,1.0,0.0,,1.0,1.0,0.0,1.0,TOX5138,CN(C)c1ccc(N=O)cc1,
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX29332,CC(C)(C)OC(=O)c1cccc(N)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5133,Cc1ccc([N+](=O)[O-])cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5132,Cc1cccc([N+](=O)[O-])c1C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5135,Cc1ccc([N+](=O)[O-])c(C)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5134,Cc1cccc(C)c1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5137,Cc1ccc(C)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5136,Cc1cc(C)cc([N+](=O)[O-])c1,0.0
0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX21966,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1656,O=C(O)Cc1ccccc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,,,TOX14531,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2307,C=Cc1cccc(CCl)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2305,C=Cc1ccc(C(C)(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3650,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,
0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,1.0,0.0,TOX209,CCCCOC(=O)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX207,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0
0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21356,O=C([O-])CCCOc1ccc(Cl)cc1Cl,0.0
0.0,,0.0,,,0.0,0.0,0.0,,1.0,,TOX21359,Cc1cc(O)c(Cl)c(C)c1Cl,
0.0,,,,0.0,0.0,,1.0,,,1.0,TOX1285,O=[N+]([O-])/C=C/c1ccccc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6684,CCCCCCC(C=O)=Cc1ccccc1,0.0
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7887,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5483,CC(C)OC(=O)Cc1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX14885,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,,,1.0,,TOX6974,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6975,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,0.0,TOX14085,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX27191,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27199,CCCc1ccc(O)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1338,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9105,Cc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17576,CON(C)C(=O)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1488,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX17571,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1485,O=C(O)c1cccc(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1484,O=C(O)c1ccccc1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1487,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1486,O=C(O)c1cccc(C(=O)O)c1C(=O)O,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17579,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6535,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17617,CNC(=O)Oc1cc(C)cc(C(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2685,CC[N+](C)(C)Cc1ccccc1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28178,CCC(=O)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28175,Cc1cc(C)c(C(=O)O)c(C)c1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28174,CCCCOc1ccc(N)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28177,CC(C)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28171,CC(C)(C)c1ccc(S)cc1,0.0
0.0,0.0,,,1.0,0.0,,1.0,0.0,1.0,1.0,TOX28170,CCCCCCOc1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5302,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX12675,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14700,Cc1cc(Cl)ccc1OCC(=O)[O-],0.0
0.0,,1.0,0.0,1.0,0.0,0.0,0.0,,,1.0,TOX28598,O=C(CS)Nc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26108,CC(=O)NC(=O)c1ccccc1O,0.0
0.0,1.0,0.0,,,0.0,,0.0,0.0,1.0,,TOX4238,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX350,COc1ccc(C)cc1N,0.0
,,,,,,,,0.0,,,TOX31425,CC(C)NC(=O)c1ccc(C=O)cc1,0.0
,,,,,,,,0.0,,,TOX31426,COc1cc(CC#N)cc(OC)c1OC,0.0
,,,,,,,,0.0,,,TOX31423,C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,0.0
0.0,1.0,,,,1.0,1.0,1.0,1.0,,1.0,TOX5540,CC[Hg]Sc1ccccc1C(=O)[O-],1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21656,O=C(O)c1cc(Br)c(O)c(Br)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21654,CCCCC(CC)COC(=O)c1ccccc1,0.0
0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,TOX21653,COC(=O)c1c(C)cc(O)c(C)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21659,N#Cc1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX9315,CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX6167,Cc1cccc(C#N)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1364,Cc1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9649,NCc1cccc(CN)c1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25626,O=C(O)CCNC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25488,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24685,CCOc1ccc(OCC)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4500,Nc1cc(S(=O)(=O)O)ccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24534,CC(=O)Oc1ccc(C(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,TOX263,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX262,Nc1cc(Cl)cc(C(=O)O)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX265,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.0
,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6161,Cc1ccccc1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6169,Cc1ccc(C#N)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24410,O=S(=O)([O-])c1cc(O)ccc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9124,Cc1cc(C)c(C)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17551,CN(C)C(=O)Nc1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,1.0,1.0,1.0,1.0,1.0,TOX4499,Nc1ccc(O)cc1,
0.0,0.0,1.0,,,0.0,,0.0,0.0,1.0,,TOX4498,Nc1ccccc1O,1.0
,,,,,0.0,,0.0,0.0,0.0,0.0,TOX4497,Nc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24948,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12386,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25540,Cc1cccc(C)c1NC(=O)C(C)N,0.0
1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14769,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7048,O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4967,Nc1cc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4966,Nc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7436,O=[PH](O)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX26422,N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26161,O=C(O)CNC(=O)c1ccccc1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26163,CCNC(=O)NCc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27567,CCC(C)C(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5569,Cc1ccccc1C(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5567,COC(=O)c1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27784,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5879,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9665,CC(CO)Oc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22325,CCCc1ccc(OC)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX14576,O=C(CBr)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4774,FC(F)(F)c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4770,O=C(O)c1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4771,O=C(O)c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4772,O=C(O)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4773,FC(F)(F)c1cccc(Cl)c1,0.0
,,,,,,,,0.0,,,TOX26041,CC(=O)Oc1cccc(C)c1,0.0
0.0,,,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX7239,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7236,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13241,CC(=O)CCc1ccccc1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6308,Cc1ccc(N)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21075,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24553,Cc1ccccc1S(=O)(=O)[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25976,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX241,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX246,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX245,NC(=O)NNc1ccccc1,0.0
0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX21317,O=C(O)c1cc(I)cc(I)c1I,1.0
0.0,0.0,0.0,,1.0,0.0,,0.0,,1.0,0.0,TOX29124,O=C(CC(=O)C(F)(F)F)c1ccccc1,0.0
0.0,0.0,0.0,,1.0,0.0,,0.0,0.0,,0.0,TOX29121,O=Cc1cc(O)ccc1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22521,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27594,CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5991,O=Nc1ccc(O)cc1,0.0
0.0,,0.0,0.0,,0.0,,,,,,TOX26573,O=[N+]([O-])c1cc(I)c(O)c(I)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20802,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7593,Clc1ccc(C(Cl)(Cl)Cl)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7833,CCc1cccc(C)c1N,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25003,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1189,CNNCc1ccc(C(=O)NC(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24780,Cc1cc(Cl)c(C)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6088,Clc1ccc(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6080,O=C(O)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX5690,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25783,Cc1cccc(C)c1OCC(C)N,0.0
0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25782,COc1ccc(OC)c(C(O)C(C)N)c1,
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX21336,[O-]c1cc(Cl)c(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24347,COc1ccc(C(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7452,COc1cc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26146,C[C@@H](Cc1ccccc1)N(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26144,CCCCNCC(O)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX21691,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5503,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13047,CSc1ccc(C=O)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1405,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],0.0
0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX22349,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX20274,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7218,CCc1cccc(CC)c1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7219,O=C([O-])c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24578,Cc1ccc(C)c(S(=O)(=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24571,CC(C)c1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25992,C[C@@H]([C@H](O)c1ccccc1)N(C)C,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,,1.0,,TOX2360,CC(C)(C)CC(C)(C)c1ccc(O)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25697,CC(=O)NC(Cc1ccccc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3011,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22507,NC(=O)Nc1ccccc1,0.0
,,,,,,,,0.0,,,TOX26558,Cc1ccc(Cl)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6994,CCCCCCCCCCCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7866,CCc1ccccc1CC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4102,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4100,CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27684,C/C=C(\C)C(=O)OCCc1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21699,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27064,O=C(O)CCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27065,COc1ccccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27060,COc1cccc(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24901,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2628,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX25341,CCCNC(C)(C)COC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22422,OCC(O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1717,Cc1cc(O)ccc1Cl,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,1.0,TOX1716,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25763,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2193,C=C(C)C(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12614,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,,0.0,TOX12613,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25500,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5570,CNC(=O)c1ccccc1,1.0
0.0,,0.0,,,,,,,1.0,,TOX21502,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21507,COc1ccc(Cl)cc1C,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX288,Cc1cc(Cl)ccc1N,0.0
,,,,,,,,0.0,,,TOX31480,NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX8040,CCC(CC)Nc1ccc(C)c(C)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3150,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX20290,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20296,O=C(O)c1c(Cl)ccc(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4512,Nc1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX24595,CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1,0.0
0.0,0.0,1.0,,1.0,1.0,0.0,1.0,0.0,1.0,,TOX27863,CCCCCOC(=O)c1ccc(O)cc1,
0.0,0.0,0.0,,1.0,1.0,,0.0,,1.0,,TOX27861,CCCCCCCCCOC(=O)c1ccc(O)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5064,Nc1ccc(F)cc1F,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5068,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.0
,,,,,,,,1.0,,,TOX3036,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,
0.0,0.0,0.0,,,,0.0,0.0,,1.0,,TOX6602,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12405,CNC(=O)Oc1cccc(N=CN(C)C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX287,Cc1ccc(Cl)cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX286,Cc1ccc(N)cc1Cl,0.0
0.0,,1.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX284,Nc1ccc(N)c(Cl)c1,1.0
1.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX283,Nc1ccc(Cl)cc1N,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX282,Nc1ccc(Cl)c(N)c1,
,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX280,O=[N+]([O-])c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22198,CCCCNS(=O)(=O)c1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7803,CCN(CCN)c1cccc(C)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7806,O=C([O-])CNc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3292,CNC(C)Cc1ccccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21828,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27662,Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4128,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27001,COC(Cc1ccccc1)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2978,CC[N+](C)(C)c1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5659,COC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25748,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25741,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14250,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28246,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28245,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25521,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7390,O=S(=O)(O)c1ccccc1O,0.0
,,,,,,,,0.0,,,TOX3730,N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24435,CCN(CC)CCOC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24437,Nc1cc(N)cc(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12365,N#Cc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX143,O=C(O)c1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX148,ClC(Cl)(Cl)c1ccccc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX149,NNC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX828,COc1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5896,C[C@@H](N)[C@@H](O)c1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,TOX6811,Sc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26270,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26275,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,1.0,TOX20720,Nc1cc(Cl)c(O)c(Cl)c1,1.0
0.0,,0.0,,,1.0,1.0,,1.0,,,TOX20725,O=C(O)c1ccc([Hg]Cl)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2086,NC(=O)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1544,Oc1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27493,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27497,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7259,N#Cc1cccc(C#N)c1,0.0
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX24607,CCC(C)OC(=O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24606,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24609,N#Cc1c(F)cccc1F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2014,COc1ccc(OC)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX6664,SCc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2420,NCCc1ccc(O)c(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26045,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1236,Nc1ccc(NCCO)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27648,CC(=O)OCCCc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27649,COc1ccc(COC=O)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27027,CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,TOX2833,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25695,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6060,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1284,C=Cc1ccccc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX25899,CCCCCCOc1ccccc1C(N)=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2480,CCc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2489,O=C(O)/C=C/c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25492,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28913,O=C(OCCO)c1ccccc1O,
0.0,,0.0,1.0,,0.0,,0.0,1.0,1.0,,TOX21851,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,
0.0,,1.0,,,0.0,,0.0,1.0,1.0,,TOX2220,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,
,,,,,,,,0.0,,,TOX22002,Nc1ccc(C(=O)OCC(O)CO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28811,COc1cc(C[C@H](C)N)c(OC)cc1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24414,Nc1cc(C(=O)O)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3286,COc1ccccc1OCC(O)COC(N)=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12309,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,,0.0,,,0.0,,,1.0,1.0,,TOX21188,C/C(=C\c1ccccc1)[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21185,N#CCc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24353,CCOC(=O)Cc1ccccc1,
0.0,,0.0,,,0.0,0.0,0.0,0.0,1.0,,TOX21547,Cc1cc(O)c(C(C)C)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5873,O=C(O)COc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26891,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17750,CC/C=C\CCOC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26256,CC(=O)Nc1ccc(OC(C)=O)cc1,
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX20707,CCCCCc1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20702,Cc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20703,CC(C)(C)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20700,CO[Si](OC)(OC)c1ccccc1,0.0
0.0,0.0,,,1.0,0.0,,0.0,0.0,,0.0,TOX20708,CCCCCCc1ccc(N)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,1.0,,TOX1563,Oc1cc(O)c(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24620,COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28704,O=C(CCCCCCCCC#CI)Oc1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28703,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX6232,CCCC(=O)c1cc(O)c(O)cc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20,CC(=O)Nc1ccc(CC(=O)O)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX716,Oc1ccc(O)cc1,1.0
,,,,,,,,0.0,,,TOX5264,CCOCCOC(=O)C=Cc1ccc(OC)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6640,CC(C)c1cccc(C(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6641,O=C(Cl)c1cccc(C(=O)Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6647,O=C(O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6645,Cc1ccc(C(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX829,COC(C(=O)O)c1ccccc1,0.0
0.0,,1.0,,0.0,1.0,1.0,1.0,1.0,0.0,0.0,TOX826,COc1cccc(O)c1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2549,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX4869,CC(C)(OO)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26060,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26066,Nc1ccc(C(=O)[O-])c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21756,CCNC(=O)C(C)OC(=O)Nc1ccccc1,0.0
,,,,,,,,0.0,,,TOX2850,CC(C)(N)Cc1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5610,COC(=O)c1ccc(C=O)cc1,0.0
0.0,1.0,,,,1.0,,,,,,TOX22224,Oc1ccccc1[Hg]Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25702,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0.0
0.0,,,,,,,0.0,,1.0,,TOX14210,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4699,CC(C)(C)OOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3516,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX4529,COc1cccc(N)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24470,CCC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24473,O=S(=O)(O)c1ccc(Cl)cc1,0.0
0.0,0.0,1.0,,,0.0,,0.0,0.0,,0.0,TOX12329,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX107,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX108,CC(=O)Oc1ccccc1C(=O)O,0.0
0.0,,0.0,,,,,,1.0,,1.0,TOX12581,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,
,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4981,O=C(O)c1cc(Cl)cc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4980,O=C(O)c1ccc(Cl)c(Cl)c1,0.0
,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5587,CC(C=O)=Cc1ccccc1,0.0
0.0,,,,,,1.0,,1.0,1.0,,TOX14981,CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1,1.0
0.0,,0.0,,,,1.0,1.0,,0.0,1.0,TOX26231,COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4320,Clc1cc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4065,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,1.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4066,O=[N+]([O-])c1ccccc1[N+](=O)[O-],1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4062,Cc1ccc(O)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4063,Cc1cccc(C)c1O,0.0
,,,,,,,,0.0,,,TOX31534,CC(C)(C)c1ccc(C(=O)CCCCl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6,CC(=O)Nc1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24868,CC(=O)Nc1ccc(C)cc1C,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1002,CN(N=O)c1ccc([N+](=O)[O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28763,CC(COc1ccccc1)NN,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX28769,CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9247,CC(C)(O)c1ccc(C(C)(C)O)cc1,0.0
0.0,0.0,,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,TOX5005,Oc1ccc(Cl)c(Cl)c1,1.0
,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5004,Oc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2051,Cc1ccccc1C=O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,TOX5006,Oc1cc(Cl)cc(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5001,Oc1cccc(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2056,Clc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5003,Oc1cc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4157,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],0.0
0.0,,0.0,,,0.0,,0.0,,,0.0,TOX14402,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18756,O=Cc1ccc(F)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX732,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12464,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX596,CCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX7167,CC(C)(CCl)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1839,NCc1ccccc1,0.0
0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1834,O=[N+]([O-])c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX1835,CN(C)c1ccc(C=O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1831,Cc1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1832,Cc1ccc(N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26007,CNCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27603,CC(C)CC(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27601,CC(C)(O)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27606,CCC(=O)OC/C=C/c1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27604,CCCC(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27608,CC(C)C(=O)OCC=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6022,Nc1ccc([As](=O)([O-])O)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,1.0,0.0,TOX9036,CCCCCCCc1ccc(O)cc1,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5639,Cc1cccc([N+](=O)[O-])c1C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2912,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5633,Cc1ccc(N)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX5637,Cc1c(C(=O)O)cccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22203,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14232,CC(Oc1cccc(Cl)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24989,O=Cc1ccc(F)c(Br)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28958,O=C(O)c1ccccc1S,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28954,OCC(O)COc1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24981,O=P(O)(O)Oc1ccccc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25851,CCC(=O)c1c(O)cc(O)cc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1790,O=[N+]([O-])c1ccccc1O,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1065,Cc1ccccc1N=O,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,1.0,0.0,TOX697,CCCCCCOc1cc(C)c(O)c(C)c1C,
0.0,0.0,0.0,,0.0,0.0,,0.0,,,,TOX2265,CCc1cccc(CC)c1N(COC)C(=O)CCl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3792,Cc1ccc([N+](=O)[O-])cc1,0.0
0.0,,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,TOX21133,O=C(CCCCCCC(=O)Nc1ccccc1)NO,
,,,,,,,,0.0,,,TOX25580,C[C@H](N)[C@H](O)c1cccc(O)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5839,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22448,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22441,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25320,CCC(C)(CN(C)C)OC(=O)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25325,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15616,O=[N+]([O-])c1ccccc1[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26710,NCC(O)c1cccc(O)c1,
0.0,,0.0,,,,,0.0,1.0,1.0,,TOX6212,Oc1cc(Cl)c(Cl)c(Cl)c1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22051,Cc1ccccc1NC(=N)NC(=N)N,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4046,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17697,Cc1ccc(NC=O)c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27166,COc1ccc(CCC(C)=O)cc1,0.0
,,,,,,,,0.0,,,TOX31513,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,0.0
,,,,,,,,0.0,,,TOX31515,CC(=O)N(CC(=O)N(C)C)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31518,O=C(CCCCl)c1ccc(F)cc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX24846,O=Cc1ccc(Cl)c([N+](=O)[O-])c1,1.0
,,,,,,,,0.0,,,TOX31631,COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5794,O=[N+]([O-])c1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5791,Cc1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5793,O=[N+]([O-])c1ccccc1C(F)(F)F,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9262,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9265,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,
0.0,0.0,1.0,,,0.0,,0.0,,1.0,,TOX2079,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25139,NC(Cc1ccc(Cl)cc1)C(=O)O,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX62,Nc1cc([N+](=O)[O-])ccc1O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX63,Nc1ccc([N+](=O)[O-])cc1O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX64,Nc1ccc(O)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28745,CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,0.0
0.0,,1.0,,0.0,1.0,0.0,0.0,,,0.0,TOX861,Cc1ccc(O)c(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7142,FC(F)(F)c1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7143,O=C=Nc1cccc(C(F)(F)F)c1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1815,Nc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1810,Nc1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4821,FC(F)(F)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13863,C=Cc1ccc(C=C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15138,Nc1ccc([As](=O)(O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7551,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,1.0,,TOX21248,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9017,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8300,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6797,Cc1cc(C)cc(C)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1363,Cc1cccc(N)c1,0.0
,,,,,,,,0.0,,,TOX24107,CC(C)Cc1ccc(CC(=O)O)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,,0.0,TOX27410,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,
0.0,,0.0,,,,,,,1.0,,TOX20352,C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26974,OCCSc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22263,CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27087,COC(=O)c1ccccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27080,CCc1ccc(C=O)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22269,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28971,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7319,Cc1c(N)cccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4568,O=S(=O)(O)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX25838,NCCc1cc(O)c(O)cc1O,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25836,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5215,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5216,C=Cc1ccccc1C=C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5219,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3114,COc1ccccc1OCC(O)CO,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,,TOX5812,CCCCCc1cc(O)cc(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6548,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11131,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11133,CCCOC(=O)c1ccccc1C(=O)OCCC,0.0
,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29267,CCOC(=O)c1ccc(I)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29265,CN(C)c1ccc(CCO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22072,CNC(=O)Oc1ccccc1C(C)C,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22077,CC(C)c1ccc(NC(=O)N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22074,Cc1ccc(C(C)C)cc1O,0.0
,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX4414,CC(=O)Nc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27412,CCC(=O)C=Cc1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4799,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4793,COc1cc(Cl)c(OC)cc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27419,CC(C)CC=C(C=O)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31577,Sc1ccccc1Cl,0.0
,,,,,,,,0.0,,,TOX31576,CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,0.0
,,,,,,,,0.0,,,TOX31575,ClCc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24825,CC(C)(C)c1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24822,CC(CCO)CCc1ccccc1,0.0
,,,,,,,,0.0,,,TOX31611,Fc1cc(Br)ccc1CBr,0.0
,,,,,,,,0.0,,,TOX31615,COc1ccc(/C(C)=C/C(=O)O)c(OC)c1,0.0
,,,,,,,,0.0,,,TOX31618,CCOC(=O)C(O)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31619,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX5770,Nc1ccc([N+](=O)[O-])c(N)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1458,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25157,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1871,Oc1ccc(Cl)cc1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1365,Cc1ccc(N)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15156,CCC(=O)OCCc1ccccc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX336,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21263,Cc1c(Cl)cccc1[N+](=O)[O-],0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX963,Nc1cc([N+](=O)[O-])ccc1C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX612,CCC(C(=O)NC(N)=O)c1ccccc1,0.0
1.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX27312,N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,0.0
,,,,,,,,0.0,,,TOX26404,O=C(/C=C/c1ccccc1)NCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28547,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22242,CCc1ccccc1N,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX1201,CCCOC(=O)c1cc(O)c(O)c(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4589,FC(F)(F)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX650,O=C(O)c1cc(O)c(O)c(O)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX652,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24495,CC(=O)CCc1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27945,O=C(O)c1ccccc1O.OCCN(CCO)CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2510,Cc1cc(Cl)ccc1O,0.0
0.0,0.0,,0.0,1.0,,0.0,,0.0,0.0,0.0,TOX3170,CC(C)COC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6527,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6526,Cc1ccc(N)c(S(=O)(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6525,CC(C)(C)c1ccccc1O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6529,Cc1ccc(C(C)(C)C)c(O)c1,0.0
0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX6528,Cc1cc(N)c(S(=O)(=O)O)cc1Cl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25368,CCCCOc1ccc(CC(=O)NO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX430,Clc1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX431,Clc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX439,Oc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1995,CCN(CC)C(=O)c1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4346,Brc1ccc(Br)c(Br)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,TOX7923,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,1.0
0.0,,0.0,,1.0,1.0,,0.0,,1.0,,TOX7925,CC(C)(C)CC(C)(C)c1ccccc1O,0.0
0.0,0.0,0.0,,1.0,1.0,1.0,,,1.0,,TOX7926,CCCCCCCCCCCCc1ccccc1O,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4000,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX21452,CCCC(C)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27439,CC(C)CCOCc1ccccc1,0.0
0.0,,0.0,,,0.0,,,0.0,1.0,1.0,TOX2053,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2050,Cc1ccccc1C#N,0.0
,,,,,,,,0.0,,,TOX31558,Cc1c(N)cccc1C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27120,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0.0
,,,,,,,,0.0,,,TOX31556,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8114,CCN(CC#N)c1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9194,CCc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5759,O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1436,C=Cc1cccc(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1402,Cc1ccc(C)c(C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21877,CC(=O)OC(C)(C)Cc1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4163,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2164,C=CCc1ccccc1O,0.0
1.0,,1.0,0.0,,0.0,,,0.0,,1.0,TOX2162,N#Cc1cc(Br)c(O)c(Br)c1,
0.0,,0.0,1.0,,,,,0.0,,1.0,TOX2161,N#Cc1cc(I)c(O)c(I)c1,
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24773,C=C(C)C(=O)OCCOc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24770,COc1ccc(COC(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24777,CC(C)(O)C(=O)c1ccc(OCCO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1851,CC(C)(O)CCc1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1856,CCCCc1ccc(N)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX1857,CCCCCCCCCc1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1854,CN(C)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6157,Cc1c(N=C=O)cccc1N=C=O,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX352,O=NN([O-])c1ccccc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX17756,CC(CO)c1ccccc1,0.0
0.0,0.0,,0.0,,,0.0,0.0,0.0,1.0,0.0,TOX26421,O=S(=O)(O)c1ccc(O)cc1,0.0
1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX26425,NC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26424,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,,1.0,,TOX9055,CC(C)CCCCCCc1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24357,COc1ccc(CO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21199,CN(C)Cc1ccccc1O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28643,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6195,Clc1cc(Cl)cc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6193,Clc1cccc(Cl)c1Cl,0.0
0.0,0.0,0.0,,0.0,0.0,,1.0,1.0,1.0,1.0,TOX6190,O=C(CCl)c1ccc(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX2100,CCCc1ccc(O)cc1,0.0
0.0,0.0,1.0,,1.0,0.0,,1.0,0.0,,,TOX2288,CCCCCCOc1ccc(N)cc1,0.0
0.0,0.0,0.0,,0.0,1.0,,0.0,1.0,0.0,1.0,TOX5257,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,1.0
1.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6089,Clc1cc(Cl)c(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6500,CC(C=O)Cc1ccc(C(C)(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2641,NCC(CC(=O)O)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3899,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3157,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3622,Nc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX3159,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3158,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4747,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21431,CC(C)Oc1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27109,COC(OC)C(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX27105,COc1cc(C)ccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5733,NC(=O)c1ccccc1[N+](=O)[O-],
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5732,NC(=O)c1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5737,O=C(O)c1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5738,O=C(O)c1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4462,Nc1cccc(S(=O)(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26850,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22167,O=C([O-])c1ccccc1C(=O)O,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5082,CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28814,CCc1cc(OC)c(C[C@H](C)N)cc1OC,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28815,CCc1cc(OC)c(C[C@@H](C)N)cc1OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28812,COc1ccc(OC)c(CC(C)N)c1,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX28810,COc1cc(C[C@@H](C)N)c(OC)cc1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX86,CC=Cc1ccc(OC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX87,C/C=C/c1ccc(OC)cc1,0.0
1.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1144,NNCCc1ccccc1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX1148,NNc1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1142,CNC[C@H](O)c1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24751,Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24750,COc1ccc(N)c([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4506,Nc1ccc(O)c(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26999,COc1cccc(OC)c1C(=O)O,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX22281,O=C(O)C(=O)Cc1ccccc1,1.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22280,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31454,CC(Cc1ccccc1)NCCCCl,0.0
,,,,,,,,0.0,,,TOX31455,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4637,Brc1ccccc1,0.0
,,,,,,,,0.0,,,TOX31457,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20661,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20664,CC=CC(=O)N(CC)c1ccccc1C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27710,CC(C)CC(O)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX27714,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27715,C/C=C\c1ccc(OCC)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5272,CCOC(=O)c1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5271,CCNc1ccccc1,0.0
0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX619,CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX966,O=C(O)c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX964,O=[N+]([O-])c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX962,COc1ccccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX961,Nc1ccc([N+](=O)[O-])cc1,0.0
,,,,,,,,0.0,,,TOX25412,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,TOX1959,Oc1c(Br)cc(Br)cc1Br,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1958,CCOC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1956,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1953,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7736,Cc1ccc(S(=O)(=O)[O-])cc1.[Na+],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3609,N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.0
0.0,,1.0,,,0.0,,,1.0,,1.0,TOX21411,Cc1cc(Br)ccc1NC(=O)CCl,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26299,CCCOC(=O)c1ccc(N)cc1,0.0
,,,,,,,,0.0,,,TOX31590,COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9157,CCCCCC(C=O)=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9152,COc1ccc(C)cc1[N+](=O)[O-],0.0
0.0,,0.0,,,1.0,1.0,1.0,,,1.0,TOX26872,Oc1ccc([Hg]Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22146,COC(=O)c1cc(Cl)cc(Cl)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX22140,Cc1cccc(NC(=S)N(C)C)c1,
0.0,,0.0,1.0,,0.0,,,,1.0,,TOX28624,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1386,Oc1c(Cl)cc(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX1387,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1388,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6631,O=C(Cl)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17527,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX2120,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24735,O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24733,O=C([O-])c1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5632,Cc1ccc(N)c([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX5634,Cc1ccc([N+](=O)[O-])c(N)c1,0.0
,,,,1.0,0.0,0.0,0.0,,0.0,0.0,TOX5635,CNc1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX392,C=CCOC(=O)c1ccccc1C(=O)OCC=C,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX5983,Oc1cccc(O)c1O,0.0
,,,,,,,,0.0,,,TOX31509,COC(=O)c1cc(Cl)ccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6710,COc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6711,CCc1ccc(CC)cc1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,,0.0,TOX26608,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,,0.0,,,0.0,0.0,,0.0,1.0,,TOX26606,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,
0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4245,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4247,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25394,O=C(O)c1ccccc1OP(=O)(O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25393,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26464,NC(=O)OCCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28886,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4659,Cc1cccc(Br)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4658,BrCc1ccccc1,0.0
,,,,,,,,1.0,,,TOX31473,O=Cc1ccc(O)c(O)c1O,1.0
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX21600,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21951,CCOC(=O)C(Br)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28606,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1626,CC(C)c1ccc(CO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28953,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25652,CC(C)NCC(O)c1ccc(N)c(C#N)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25654,NP(N)(=O)NC(=O)c1ccc(F)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX943,COc1ccc([N+](=O)[O-])cc1N,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25383,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX498,COC(=O)c1ccc(C(=O)OC)cc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3442,NC(=O)NC(=O)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1971,O=[N+]([O-])c1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1974,CC(C)c1ccc(C=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1977,CCc1ccc(O)cc1,0.0
1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX231,O=C(O)C=Cc1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX18696,CCOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5454,CC(C)CCOC(=O)C=Cc1ccccc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26818,CCCCC(O)c1ccccc1,
0.0,,,,,1.0,1.0,,1.0,,1.0,TOX22129,Cl[Hg]c1ccccc1,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1792,O=Cc1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1366,Cc1ccc(NC(N)=O)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1360,Cc1ccccc1,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX1361,Cc1ccc(N=C=O)cc1N=C=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1362,Cc1ccccc1S(N)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18798,CCOc1ccccc1OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17508,Cc1cc(Cl)ccc1N=CN(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9281,CCCCCCCCCCCc1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1100,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1103,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1105,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4466,Nc1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28813,COc1ccc(OC)c(C[C@H](C)N)c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX699,CCCCCCc1ccc(O)cc1O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24719,CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24714,NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24710,Cc1ccc(Cl)c(N)c1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24712,COCc1ccc(COC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4507,Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,0.0
0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6342,OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2455,COC(=O)c1ccccc1C(=O)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5332,NC(Cc1ccc(F)cc1)C(=O)O,0.0
0.0,,1.0,0.0,,0.0,,,0.0,1.0,0.0,TOX5331,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5330,O=C(Cl)c1ccccc1F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5338,O=CNc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27059,CCCC(=O)c1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9604,N#Cc1ccccc1C#N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15481,CC(=O)CCc1ccc(OC(C)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27533,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21626,Cc1ccc(C=O)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21627,CC(C)NC(=O)c1ccccc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21625,O=C(O)CONC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27756,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7153,Fc1ccc(Br)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5101,CN(C)c1cccc(O)c1,
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2593,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2590,Nc1ccc(C(=O)NCC(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25901,CC(=O)Oc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24648,CO[Si](CCCNc1ccccc1)(OC)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24647,C#CCN(C)Cc1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX3463,NC(Cc1ccccc1)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24502,OCCOc1cccc(OCCO)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24506,CC(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX211,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,TOX212,Cc1ccc(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX215,COc1ccc(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX216,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21363,O=C(O)Cc1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21362,OCc1ccc(Cl)cc1Cl,0.0
0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21361,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],1.0
0.0,,0.0,,,1.0,,0.0,1.0,1.0,,TOX21367,N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21366,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1804,CCOC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25322,CCNCC(O)c1cccc(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6961,Cc1ccc(O)c([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6562,CC(=O)CC(=O)Nc1ccccc1C,0.0
,,,,,,,,0.0,,,TOX26349,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26836,CNC(C)C(O)c1ccc(O)cc1,
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12869,O=[N+]([O-])c1ccc(F)cc1F,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4193,Cc1cc(Cl)ccc1OCCCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4194,Cc1cc(Cl)ccc1OC(C)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX4195,Cc1cc(Cl)ccc1OCC(=O)O,0.0
0.0,,1.0,,1.0,0.0,0.0,0.0,1.0,,,TOX1120,S=C=NCCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4441,C=CCOC(=O)c1ccccc1N,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1124,Oc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1128,CN(C)N=Nc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX1129,S=C=Nc1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7181,CC(C)Cc1ccccc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28169,CCCCCCC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28163,Cc1ccc(S)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28167,CCCCc1ccc(Cl)cc1,0.0
0.0,,0.0,,,,,0.0,,1.0,1.0,TOX28164,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6366,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6368,O=C(O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5310,CCNS(=O)(=O)c1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2479,CCc1ccccc1O,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX3254,Cc1ccccc1OCC(O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29342,O=Cc1cccc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26139,CCN(CC)CCOc1ccccc1OC,
0.0,,0.0,1.0,,,,,1.0,1.0,,TOX20990,N#CC(C#N)=NNc1cccc(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4200,Cc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7402,COC(=O)c1cccc(C(=O)OC)c1,0.0
,,,,,,,,0.0,,,TOX31439,CC(C(=O)c1ccccc1)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27510,CCCC(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8033,CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5551,COc1ccccc1/C=C/C=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21641,Cc1ccc(C)c(S(=O)(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21643,O=Cc1ccccc1S(=O)(=O)[O-],0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6119,Cc1cc(C)c(C)c(C)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX9320,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6653,O=C(Cl)c1ccc(C(=O)Cl)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,1.0,0.0,TOX2312,CCCCCCCCc1ccc(O)cc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24526,CCOc1ccc(NC(=O)CC(C)=O)cc1,0.0
0.0,1.0,,,,1.0,1.0,,1.0,,1.0,TOX24525,CC(O)C(=O)O[Hg]c1ccccc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24523,Cc1ccc(N)cc1S(=O)(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21349,COC(=O)COc1ccc(Cl)cc1Cl,0.0
0.0,1.0,0.0,,,0.0,,1.0,,,1.0,TOX278,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,1.0,,TOX29118,Cc1cc(O)ccc1N,
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,1.0,TOX29117,Cc1cccc(O)c1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7899,Cc1cccc(S(=O)(=O)[O-])c1C,0.0
0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX26580,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26586,Oc1cc(O)cc(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27185,CC(C)CCOC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27184,Cc1cc(C)c(C)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27186,CC(C)COC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27180,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,0.0
0.0,0.0,0.0,1.0,,,,,0.0,,,TOX1320,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,1.0
,,,,,,,,1.0,,,TOX25228,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9133,CC(=O)c1ccc(O)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24251,CCOc1ccc(O)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17545,CCSCc1ccccc1OC(=O)NC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1492,N#CCc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1491,N#Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28987,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX20343,O=C(CBr)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28181,CCCCCc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28183,COC(=O)c1ccccc1C,0.0
0.0,0.0,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX28184,CC(C)(C)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28186,CCOC(=O)c1ccc(C)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6309,Cc1cc(C)cc(N)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6302,Cc1ccc(S(=O)(=O)[O-])cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6307,Cc1cccc(C)c1N,0.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX6306,Cc1ccc(C)c(N)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6304,Cc1cccc(N)c1C,0.0
0.0,0.0,,,,,0.0,0.0,0.0,,0.0,TOX2413,CC=Cc1ccc(O)c(OC)c1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5370,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.0
0.0,0.0,1.0,0.0,1.0,0.0,,1.0,0.0,0.0,0.0,TOX2417,CCCCOC(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25559,CCNCC.O=S(=O)(O)c1cc(O)ccc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6997,COc1ccc(C=O)cc1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,TOX14776,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,0.0
0.0,,,,,,,,1.0,1.0,,TOX4956,CCC(C)Nc1ccc(NC(C)CC)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7425,COC(=O)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7282,ClP(Cl)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5571,Cc1c(O)cccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5572,COC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5574,Cc1ccc(CO)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21661,N#Cc1ccccc1O,0.0
0.0,,0.0,,,0.0,,,,1.0,,TOX21665,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27792,CC(C)(N)Cc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14698,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5143,Cc1cccc(O)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5145,Cc1ccc(C)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5148,Cc1cc(C)cc(O)c1,0.0
,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX5149,CN(C)c1ccc(N)cc1,1.0
0.0,,0.0,,,,0.0,,1.0,,,TOX25638,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4764,O=Cc1ccccc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4761,Nc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2084,CCOc1ccc(N)c([N+](=O)[O-])c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2082,CC(=O)Nc1ccccc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2089,CC(=O)Nc1cccc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3938,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3426,CCC(=O)c1ccc(O)cc1,
0.0,,0.0,,,0.0,,,0.0,1.0,0.0,TOX3932,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX2332,CCC(C)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2331,CCC(C)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1976,OCCOc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25494,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,
0.0,0.0,1.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX257,Oc1ccccc1O,1.0
0.0,,,0.0,,0.0,,,0.0,1.0,0.0,TOX523,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX528,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX529,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21329,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21328,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29133,CCC(=O)c1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29134,O=[N+]([O-])c1ccc(F)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21491,OCC=Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21492,CCCC(CC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX11626,CC(=O)/C=C/c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26564,CCCc1ccc(C(=O)O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26567,CC(=O)Oc1ccc(C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21540,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,,0.0,TOX3848,CCOCN(C(=O)CCl)c1c(C)cccc1CC,1.0
0.0,1.0,,,,1.0,,1.0,,,1.0,TOX26308,OB(O)O[Hg]c1ccccc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25825,CN[C@@H](C)[C@H](O)c1ccccc1,0.0
0.0,0.0,1.0,,,0.0,1.0,1.0,0.0,,0.0,TOX4488,Cc1ccc(O)c(N)c1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4489,Cc1ccc(N)cc1O,1.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX6098,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,
0.0,1.0,0.0,,0.0,0.0,0.0,1.0,,,,TOX6097,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX5689,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX5680,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2655,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6325,COc1ccc(NC(C)=O)cc1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24445,BrCc1ccc(Br)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14282,O=C(O)COc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25571,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7052,CC(C)(C)c1cccc(C(C)(C)C)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4978,O=C(O)c1cc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4979,O=C(O)c1c(Cl)cccc1Cl,0.0
1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4976,O=C(O)c1cccc(Cl)c1Cl,0.0
,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4977,O=C(O)c1ccc(Cl)cc1Cl,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4970,O=Cc1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4971,O=Cc1ccc(Cl)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29301,O=C(Cl)c1ccc(F)c(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29303,O=S(=O)(Cl)c1c(Cl)cccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27554,CC/C=C\CCOC(=O)c1ccccc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX21684,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26798,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX26791,CCCCCc1ccc(C)cc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26790,CCCOC(=O)c1ccccc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22084,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25296,NCc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24909,CO[Si](C)(OC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20795,Cc1ccc(S(=O)(=O)[N-]Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24561,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0.0
0.0,0.0,,,0.0,0.0,,0.0,,1.0,0.0,TOX17038,N#CSc1ccc(N)c([N+](=O)[O-])c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25961,CC(N)Cc1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25963,COc1cc(OC)cc(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX507,CN(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28521,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3007,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25210,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX25216,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,TOX25215,N#CC(C#N)=Cc1ccc(O)c(O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26096,CN(C)CCc1ccc(O)cc1,0.0
0.0,,0.0,1.0,,0.0,,0.0,,1.0,,TOX22478,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6981,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6984,Cc1ccc([N+](=O)[O-])cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7858,CC(C)c1ccccc1C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7852,Cc1cccc(Cl)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4175,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17584,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0
1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1188,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24791,CCC(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24979,NS(=O)(=O)c1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX311,CN(C)C(=O)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7558,Cc1ccc(S(=O)(=O)N=C=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1726,NC(=O)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,TOX25774,CC(C)NC(C)Cc1ccc(I)cc1,
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX25778,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,1.0
0.0,,0.0,,,1.0,,1.0,1.0,,1.0,TOX319,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2187,Cc1ccc(C)c(O)c1C,0.0
,,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX13008,O=C=Nc1ccc(Cl)c(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25515,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7072,[O-]c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21512,NC(=O)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21518,COc1ccc(CCO)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26153,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27203,CCC(=O)OCCOc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27201,COc1cc(C=O)ccc1OC(=O)C(C)C,0.0
,,,,,,,,0.0,,,TOX31497,O=C(CCCl)NCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10588,CNCC(O)c1ccc(O)cc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,0.0,TOX293,O=C(CCl)c1ccccc1,1.0
0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21850,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20001,COC(=O)c1ccccc1C(=O)O,0.0
0.0,1.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,TOX294,CC(=O)Nc1ccc(C(=O)CCl)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20002,CCCCOC(=O)c1ccccc1C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX296,Nc1ccc(Cl)cc1,0.0
0.0,,0.0,,,0.0,,0.0,1.0,,1.0,TOX20269,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,1.0
0.0,,0.0,,,1.0,,,1.0,1.0,1.0,TOX20268,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,1.0
0.0,0.0,,,,,0.0,0.0,0.0,,0.0,TOX20265,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3973,CSc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3977,Cc1ccccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3974,CS(=O)(=O)c1ccc(Cl)cc1,0.0
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX749,CC(C)COC(=O)c1ccc(O)cc1,
0.0,0.0,0.0,,1.0,,0.0,0.0,0.0,1.0,,TOX24581,CCc1ccc(O)c(C(C)(C)C)c1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24582,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24584,C#CCN(C)[C@H](C)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24587,CCN(CCC#N)c1ccccc1,0.0
,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27859,CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX298,Clc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26524,CCN(CC)C(=O)c1cccnc1,
,,,,,,,,0.0,,,TOX26526,CCOC(=O)c1cccnc1,0.0
0.0,,1.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX18317,Oc1nc(Cl)c(Cl)cc1Cl,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12379,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,0.0
,,,,,,,,0.0,,,TOX26715,Nc1ccncc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20289,O=C(O)c1cccc(Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0.0
,,,,,,,,0.0,,,TOX25088,Cc1ncc(CO)c(CN)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10780,Cc1ncc(CO)c(CO)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24421,CC(=O)c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24424,NCc1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4810,Clc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26245,CCCCCCOC(=O)c1cccnc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX3085,CCCCc1ccc(C(=O)O)nc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26739,NCCNC(=O)c1ccc(Cl)cn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26733,CCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2043,O=C(O)c1cccc(C(=O)O)n1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24509,O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX308,ClCc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX309,ClCc1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25120,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14627,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,0.0
,,,,,,,,0.0,,,TOX31543,O=C(O)c1ccc(O)nc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24767,OCCc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1843,N#Cc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24369,CN(C)c1ccncc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25682,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX2179,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12579,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27461,Nc1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24720,Cc1ccnc(N)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX14300,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,0.0
0.0,0.0,,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX14303,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4216,Clc1cccc(C(Cl)(Cl)Cl)n1,0.0
,,,,,,,,0.0,,,TOX31407,C/C(=N/NC(=O)c1ccncc1)C(=O)O,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX933,NNC(=O)c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX932,O=C(O)c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29338,CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,0.0
,,,,,,,,0.0,,,TOX31424,CCCCOCCOC(=O)c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4505,Nc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7262,c1ccncc1,0.0
,,,,,,,,0.0,,,TOX26594,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,0.0
0.0,0.0,1.0,,,0.0,,,1.0,,0.0,TOX24781,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26885,O=C(NNCS(=O)(=O)[O-])c1ccncc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX755,NNC(=O)c1ccncc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX757,O=C(O)c1ccncc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX756,NC(=O)c1ccncc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX577,CCc1cc(C(N)=S)ccn1,0.0
,,,,,,,,0.0,,,TOX26531,OCc1ccccn1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1899,Cc1ccccn1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1897,Cc1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1892,Cc1ccncc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21528,N#Cc1ccncc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8967,Clc1ccc(C(Cl)(Cl)Cl)cn1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6665,N#Cc1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26392,NC(=S)N/N=C/c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25708,CNC(=O)OCc1cccc(COC(=O)NC)n1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX458,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12582,NCCO.O=C(O)c1nc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24860,Cc1cccc(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24471,COC(=O)c1cccnc1,0.0
,,,,,,,,0.0,,,TOX25588,CNCCc1ccccn1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26020,Cc1ncc(CO)c(C=O)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21793,Cc1nc(C)c(Cl)c(O)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9072,CCc1cnc(C(=O)O)c(C(=O)O)c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9221,O=C(O)c1nc(Cl)ccc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9220,Cc1ccc(N)nc1,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX25852,CC(C)NNC(=O)c1ccncc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25692,O=C(NCCO[N+](=O)[O-])c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3367,OCc1cccnc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX20127,Nc1cccc(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4409,CC(=O)c1ccccn1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1160,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11903,O=C(O)c1ccccn1,0.0
,,,,,,,,0.0,,,TOX31413,COCCc1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX929,NC(=O)c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3870,Nc1ccncc1,0.0
0.0,,,,,1.0,,1.0,,,1.0,TOX7795,N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12497,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12544,CCCOC(=O)c1ccc(C(=O)OCCC)nc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26113,CC=CC=NNC(=O)c1ccncc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25940,CCCc1cc(C(N)=S)ccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21327,O=C(O)c1cccnc1C(=O)O,0.0
,,,,,,,,0.0,,,TOX26132,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24953,OCCc1ccncc1,0.0
0.0,0.0,,1.0,,1.0,,0.0,,1.0,,TOX18666,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,1.0,,,0.0,TOX9534,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,
0.0,,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX12352,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7467,Clc1cc(Cl)c(Cl)nc1Cl,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX20283,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX537,CN(C)CCOC(c1ccccc1)c1ccccc1,0.0
0.0,,0.0,0.0,,,,0.0,,1.0,,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX154,Oc1ccc(Cl)cc1Cc1ccccc1,1.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,,TOX2536,CC(C)(c1ccccc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12129,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27868,CC(C)(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,,0.0,,0.0,,,0.0,TOX28843,CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28842,CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26243,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX589,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,1.0,TOX1824,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,
0.0,,0.0,,1.0,,0.0,0.0,1.0,1.0,,TOX9282,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2445,Oc1ccc(Cc2ccc(O)cc2)cc1,1.0
0.0,,0.0,,,,,,1.0,1.0,,TOX870,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,TOX20699,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2789,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,
0.0,0.0,0.0,0.0,1.0,1.0,,0.0,1.0,1.0,,TOX1770,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,1.0
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX17717,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,
,,,,,,,,0.0,,,TOX31548,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25880,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26498,O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX25663,CNCCCCOc1ccccc1Cc1ccccc1,
0.0,,,0.0,,,0.0,0.0,0.0,,0.0,TOX25661,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX24890,Oc1ccc(Cc2ccccc2O)cc1,1.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,,0.0,TOX28846,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,TOX2446,Oc1ccccc1Cc1ccccc1O,1.0
0.0,0.0,0.0,,1.0,1.0,,0.0,0.0,1.0,1.0,TOX2442,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2436,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,0.0
,,,,,,,,0.0,,,TOX2688,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,
0.0,0.0,,,1.0,,,0.0,1.0,1.0,,TOX2325,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX27938,Oc1ccc(Cc2ccccc2)cc1,
0.0,0.0,0.0,1.0,,0.0,,0.0,1.0,1.0,1.0,TOX18922,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,,TOX2345,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX539,N#CC(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2411,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2644,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,TOX6081,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2422,Nc1ccc(Cc2ccc(N)cc2)cc1,0.0
0.0,0.0,0.0,,1.0,,,0.0,0.0,1.0,1.0,TOX27866,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,1.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX27867,CC(c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21891,c1ccc(Cc2ccccc2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,,TOX21778,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,
0.0,0.0,0.0,,1.0,,0.0,0.0,,1.0,,TOX827,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0.0
0.0,0.0,0.0,,,,,0.0,,1.0,,TOX450,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,TOX26234,NC(=O)Oc1ccc(Cc2ccccc2)cc1,
,,,,,,,,0.0,,,TOX31537,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28894,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22208,CNC(=O)C(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,,,0.0,1.0,0.0,1.0,1.0,1.0,TOX690,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,
0.0,0.0,,,,0.0,,,,1.0,,TOX24841,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX867,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX869,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5815,Cc1ccccc1C(OCCN(C)C)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3329,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0.0
0.0,,0.0,,,,,,,1.0,,TOX18864,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,
,,,,,,,,0.0,,,TOX31393,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3174,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9223,Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,0.0
0.0,0.0,,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,TOX182,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,,TOX373,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,,TOX372,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,,TOX375,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26442,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26294,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24678,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,TOX3660,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26832,CBr.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4196,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,,,,TOX28166,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28838,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27770,CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9327,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26117,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3687,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0.0
0.0,,0.0,,1.0,1.0,,0.0,0.0,,1.0,TOX27949,Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25792,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,,TOX865,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX501,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,,,TOX21308,OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,
0.0,,,,,,,,1.0,1.0,,TOX9602,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,1.0,TOX299,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX14833,O=C([O-])Cc1cccc2ccccc12,0.0
0.0,0.0,1.0,,,0.0,,0.0,,,1.0,TOX26236,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22394,O=S(=O)([O-])c1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX28591,CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24743,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX922,Nc1ccc2ccccc2c1S(=O)(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX877,Cc1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX878,Cc1ccc2ccccc2c1,
0.0,,,,,,,,,,,TOX26837,CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12759,Oc1ccc(O)c2c(O)cccc12,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21442,O=S(=O)([O-])c1ccc2ccccc2c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5761,Cc1ccc2ccccc2c1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9211,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,0.0
0.0,0.0,1.0,,,0.0,,0.0,,,,TOX17730,O=C(O)c1cc(O)c2ccccc2c1O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX978,O=[N+]([O-])c1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24392,COc1ccc2ccccc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7600,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9201,O=S(=O)([O-])c1ccc2cc(O)ccc2c1,0.0
,,,,,,,,1.0,,,TOX3247,Cc1cc(O)c2ccccc2c1O,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5130,Cc1ccc2ccccc2c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX919,NC(=S)Nc1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX913,c1ccc2ccccc2c1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,1.0,TOX917,NCCNc1cccc2ccccc12,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX916,Nc1cccc2c(N)cccc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX915,O=C(O)Cc1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX914,NC(=O)Cc1cccc2ccccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24537,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX9312,O=C(O)c1ccc2cc(O)ccc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX247,CNC(=O)Oc1cccc2ccccc12,1.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9187,Cc1ccc2cc(C)ccc2c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24788,O=S(=O)(O)c1ccc2ccccc2c1,0.0
0.0,0.0,1.0,,,0.0,,,,1.0,,TOX5696,Nc1ccc(N)c2ccccc12,
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX7061,Oc1ccc2ccccc2c1,1.0
0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22195,O=C(O)COc1ccc2ccccc2c1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26240,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28760,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1793,Oc1cccc2ccccc12,1.0
,,,,,,,,0.0,,,TOX31510,COc1ccc2cc(C=O)ccc2c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX15423,Cc1ccc(C)c2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20686,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25304,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4791,Clc1cccc2ccccc12,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX9202,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14583,CCOC(=O)Cc1cccc2ccccc12,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,1.0,1.0,TOX6520,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX1198,CC(C)NCC(O)COc1cccc2ccccc12,0.0
,,,,,,,,0.0,,,TOX31431,COc1ccc2cccc(CCNC(C)=O)c2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22143,COC(=O)Cc1cccc2ccccc12,0.0
0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX25472,COc1ccc2cc(CCC(C)=O)ccc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21389,CC(=O)c1ccc2ccccc2c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15272,CC(C)c1ccc2cc(C(C)C)ccc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX920,Nc1cccc2ccccc12,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX921,Nc1ccc2ccccc2c1,0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25904,COc1ccc2cc([C@H](C)CO)ccc2c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3640,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX6560,O=C(O)c1cc2ccccc2cc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2415,Cc1ccc2c(C)cccc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26119,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24543,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25576,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,0.0
0.0,,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX5166,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5167,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5164,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5165,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3971,Clc1ccc2ccccc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9733,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9575,C=COCC1CCC(CO)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24933,O=C=NCC1CCCC(CN=C=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27244,OCCCC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4878,N#CC1(O)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27039,CCNC(=O)C1CC(C)CCC1C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3526,CNC(C)CC1CCCCC1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX20716,CCC(C)(C)C1CCC(O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7503,CC1(C)CC(N)CC(C)(CN)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7974,CC(=O)OC1CCC(C(C)(C)C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX74,NCC1(CC(=O)O)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21815,CC1CC(O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24990,C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX686,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21809,O=S(=O)(O)NC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1442,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7301,NC1CCCCC1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24488,N#CC1(N)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25350,NCC1CCC(C(=O)O)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3996,NC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3146,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX5464,O=C=NC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3826,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21238,NCC1CCCC(CN)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27643,CC(O)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28179,CCCCC1CCC(O)CC1,0.0
,,,,,,,,0.0,,,TOX3222,O=NN(CCCl)C(=O)NC1CCCCC1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4947,BrCC(Br)C1CCC(Br)C(Br)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7416,SC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1923,C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27116,C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25787,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,TOX5501,CC1CCC(C(C)CS)CC1S,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24573,CCC(C)(C)C1CCCCC1OC(C)=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6623,CC(C)(C)C1CCC(O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27682,CC(=O)CC(C)(C)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1894,OC1CCCCC1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1772,CC1(N)CCC(C(C)(C)N)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24604,C=COCC1CCC(COC=C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX805,CC1CCC(C(C)C)C(O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27395,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1757,C#CC1(O)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16105,CC(=O)OC1CCCCC1C(C)(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1799,CCN(CC)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6566,COC(=O)C1CCC(C(=O)OC)CC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27149,CC(C)C1CCC(O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21813,CC1CCC(CO)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21209,C=C(C)C1CCC(C)(O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX355,O=S(=O)([O-])NC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24755,C=CCOC(=O)CCC1CCCCC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX6633,CN(C)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6712,OCC1CCC(CO)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9255,COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3643,CC1(O)CCC(C(C)(C)O)CC1,
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28162,CCC(C)(C)C1CCC(OC)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27188,CC(=O)OCCC1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27570,C[C@H]1C[C@@H](O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX687,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX685,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX684,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24799,CC(C)(C)C1CCCCC1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2180,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12356,CCSC(=O)N(CC)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29089,CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29087,CCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29083,CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,,0.0,1.0,,,,0.0,,1.0,,TOX29085,CCCCCCCCCCCCCCn1cc[n+](C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29300,CCn1cc[n+](C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29063,CCCn1cc[n+](C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29088,CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,
0.0,,0.0,1.0,,,,0.0,0.0,1.0,,TOX29084,CCCCCCCCCCn1cc[n+](C)c1,1.0
0.0,0.0,0.0,1.0,,,0.0,,0.0,1.0,,TOX27919,CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29090,CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29142,C[n+]1ccn(CCO)c1.F[B-](F)(F)F,0.0
0.0,,0.0,,,0.0,,0.0,0.0,,0.0,TOX29146,CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.0
0.0,0.0,0.0,1.0,,,0.0,,0.0,,,TOX27931,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11461,CCCCn1cc[n+](C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27907,CCCCn1cc[n+](C)c1C,
0.0,0.0,0.0,1.0,,,0.0,0.0,1.0,,,TOX27889,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.0
0.0,,,1.0,,,,,,1.0,,TOX29109,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29108,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29107,CCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29103,CCCn1cc[n+](C)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX29289,CCCCCCCCCCCCn1cc[n+](C)c1,0.0
0.0,,,1.0,,,,,1.0,1.0,,TOX29311,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29122,CCn1cc[n+](C)c1C.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX27847,CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27848,C[n+]1ccn(CCO)c1,
0.0,0.0,0.0,1.0,,,0.0,,0.0,1.0,,TOX27849,CCCCCCCCn1cc[n+](C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27860,CCn1cc[n+](C)c1.N#C[S-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29091,CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,,0.0,1.0,,,,,,,,TOX27899,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29315,CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29266,CCn1cc[n+](C)c1.COS(=O)(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27941,CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27940,CCn1cc[n+](C)c1.N#CN=C=[N-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27943,CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27946,COP(=O)([O-])OC.Cn1cc[n+](C)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29074,CCn1cc[n+](C)c1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,TOX27927,CCCCCCn1cc[n+](C)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27923,CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,,,1.0,,,0.0,,0.0,1.0,,TOX27922,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27904,C=CCn1cc[n+](C)c1,0.0
0.0,,0.0,1.0,,,,,,,,TOX29153,CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.0
0.0,,,1.0,,,,,,,,TOX29154,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.0
0.0,,,1.0,,,,0.0,,1.0,,TOX29110,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0
0.0,0.0,0.0,1.0,,,,0.0,,,,TOX27893,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,
0.0,0.0,0.0,1.0,,,0.0,0.0,0.0,1.0,,TOX27892,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29130,CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29138,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl,
0.0,,,1.0,,,,,,1.0,,TOX29155,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0
0.0,,0.0,,1.0,,,0.0,1.0,0.0,1.0,TOX25232,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4112,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX20287,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,1.0
0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX26908,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28756,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,
0.0,0.0,,1.0,,,0.0,0.0,,,0.0,TOX20320,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX10047,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4015,Brc1ccc(Oc2ccc(Br)cc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1847,c1ccc(Oc2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6676,O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1094,Nc1ccc(Oc2ccc(N)cc2)cc1,0.0
0.0,,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,TOX21983,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6499,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX970,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,0.0
1.0,0.0,1.0,,,0.0,0.0,1.0,,1.0,0.0,TOX1372,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,1.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,,0.0,TOX27290,CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4236,Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX8022,BrCc1cccc(Oc2ccccc2)c1,
0.0,0.0,1.0,0.0,1.0,,,0.0,0.0,,0.0,TOX27505,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],
0.0,0.0,1.0,,,0.0,0.0,0.0,,1.0,0.0,TOX17553,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,
0.0,0.0,0.0,1.0,,0.0,,0.0,,,1.0,TOX28698,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3927,Brc1ccc(Oc2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX4160,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX17250,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7537,Cc1cccc(Oc2ccccc2)c1,0.0
0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX8005,O=Cc1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX10056,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,0.0
0.0,0.0,0.0,,1.0,1.0,,0.0,0.0,1.0,,TOX2127,Oc1ccc(Oc2ccccc2)cc1,1.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4246,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX4241,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18321,O=C(O)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX7756,OCc1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3853,O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,TOX27280,CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14503,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2699,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0.0
0.0,0.0,0.0,,,0.0,,0.0,,1.0,,TOX28160,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,1.0
0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX275,Nc1ccc(Oc2ccc(Cl)cc2)cc1,1.0
0.0,,,,,,1.0,0.0,1.0,1.0,,TOX12498,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,
0.0,0.0,0.0,,,,0.0,0.0,0.0,,0.0,TOX12393,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX3216,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3214,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12605,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27850,COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0
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1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27435,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0
1.0,1.0,,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX25646,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0
1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0
1.0,0.0,,,,,0.0,0.0,0.0,0.0,,TOX25474,COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,,TOX3276,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0
,,,,,,,,0.0,,,TOX31414,CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,
,,,,,,,,0.0,,,TOX26468,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0
1.0,1.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25907,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,
1.0,1.0,,,,0.0,,0.0,0.0,1.0,0.0,TOX2673,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,
1.0,1.0,,,0.0,0.0,,0.0,,1.0,0.0,TOX2671,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,
1.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3422,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,
1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1184,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0
1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25511,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX161,c1ccc(-c2ccccc2)cc1,0.0
0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3043,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX137,Nc1ccc(-c2ccc(N)cc2)cc1,1.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,TOX10189,Nc1ccccc1-c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,0.0
0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,TOX511,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27177,Cc1ccc(-c2ccccc2)cc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX72,Nc1ccc(-c2ccccc2)cc1,1.0
,,,,,,,,0.0,,,TOX31569,C#Cc1ccc(-c2ccccc2F)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5404,CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5746,O=[N+]([O-])c1ccccc1-c1ccccc1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,,0.0,TOX1152,Oc1ccc(-c2ccccc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1151,Oc1ccccc1-c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12180,Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1174,Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,0.0
0.0,0.0,1.0,0.0,,0.0,,,0.0,,0.0,TOX12525,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX5091,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4640,Brc1ccc(-c2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27728,Fc1ccccc1-c1ccccc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6120,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX484,COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,,TOX24533,Clc1ccccc1-c1ccccc1Cl,0.0
0.0,,1.0,1.0,,0.0,,1.0,1.0,1.0,1.0,TOX1314,Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,1.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX1312,Nc1ccc(-c2ccc(N)c(N)c2)cc1N,1.0
0.0,0.0,0.0,,1.0,1.0,,1.0,0.0,1.0,1.0,TOX9120,Oc1ccc(-c2ccc(O)cc2)cc1,1.0
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,TOX17231,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0.0
0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,TOX26160,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26081,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX2932,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,
1.0,0.0,1.0,1.0,1.0,1.0,0.0,1.0,,,1.0,TOX433,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,0.0,TOX631,Nc1ccc(-c2ccc(F)cc2)cc1,
,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX4639,Brc1cccc(-c2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4638,Brc1ccccc1-c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX25389,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.0
,,,,,,,,0.0,,,TOX31412,Cc1ccc(-c2ccccc2C#N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28168,CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX26565,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX20794,[O-]c1ccccc1-c1ccccc1,1.0
1.0,0.0,,0.0,1.0,,0.0,0.0,0.0,1.0,,TOX2353,Oc1ccc(-c2ccccc2)c(Cl)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28526,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27072,CC1=CC(O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27078,C=C(C)[C@@H]1CC=C(C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27088,CC1=C(CC=O)C(C)(C)CCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27142,CC1=C(C=O)C(C)(C)CCC1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX7970,CC(C)(O)CCCC1=CCC(C=O)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27952,CC(=O)C=CC1=C(C)CCCC1(C)C,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24833,CCC(=O)OC(C)(C)C1CC=C(C)CC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX15160,CC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27422,CCC(=O)C1CC(C(C)C)CC=C1C,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24600,OCC1CC=CCC1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6496,CC(=O)OC(C)(C)C1CC=C(C)CC1,0.0
0.0,0.0,0.0,,,0.0,1.0,0.0,0.0,,0.0,TOX20404,CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25954,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7047,CC(=O)/C(C)=C/C1C(C)=CCCC1(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22094,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,0.0
0.0,,0.0,,,1.0,,,,,,TOX5998,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,
0.0,0.0,0.0,1.0,0.0,1.0,,0.0,,1.0,,TOX5997,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27042,CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21190,C=C(C)[C@@H]1CC=C(C=O)CC1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24574,CC1=CC(C)C(C=O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4738,C=C(C)C1CC=C(C)C(OC(C)=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4736,C=C(C)C1CC=C(C)C(O)C1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,TOX3556,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX778,C=C(C)[C@H]1CC=C(C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6661,O=CC1CC=CCC1,0.0
0.0,0.0,,0.0,,1.0,1.0,1.0,1.0,1.0,,TOX1239,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1241,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,1.0
0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,TOX1240,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24824,CC1=CCC(O)(C(C)C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1437,C=CC1CC=CCC1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27591,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9612,C=C(C)C1CC=C(C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6625,CC1=CCC(C(C)(C)O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24541,CC1=CC(C)C(C=O)C(C)C1,0.0
,,,,,,,,0.0,,,TOX25964,CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX27200,CC(=O)CCC1=C(C)CCCC1(C)C,0.0
0.0,0.0,,1.0,,,0.0,0.0,0.0,1.0,0.0,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O,
0.0,1.0,1.0,,,,0.0,1.0,0.0,1.0,1.0,TOX894,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,0.0
0.0,,0.0,0.0,1.0,0.0,1.0,0.0,,0.0,0.0,TOX28584,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1,
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17741,Cc1ccc(C(=O)c2ccccc2)cc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,0.0
1.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,0.0
,,,,,,,,0.0,,,TOX31621,Nc1ccc(Cl)cc1C(=O)c1ccccc1F,1.0
0.0,0.0,1.0,1.0,1.0,1.0,0.0,0.0,1.0,1.0,,TOX27950,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,
,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,1.0,,TOX18875,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17626,O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0
0.0,,,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX27937,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,1.0,0.0,TOX27932,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22436,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX17728,O=C(c1ccccc1)c1ccc(O)c(O)c1O,
,,,,,,,,0.0,,,TOX31445,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1961,O=C(c1ccccc1)c1ccccc1,0.0
0.0,0.0,,,1.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX7604,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2403,COc1ccc(C(=O)c2ccccc2O)c(O)c1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2404,O=C(c1ccccc1O)c1ccccc1O,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX2405,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX2406,O=C(c1ccccc1)c1ccc(O)cc1O,1.0
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX2425,O=C(c1ccc(O)cc1)c1ccc(O)cc1,0.0
0.0,,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX27862,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9874,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX771,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.0
0.0,,0.0,,1.0,,0.0,0.0,,1.0,0.0,TOX16684,O=C(c1ccccc1)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,,0.0,,0.0,,1.0,,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28564,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,0.0
0.0,,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX3685,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,1.0,TOX24950,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7441,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX21306,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27857,Cc1ccc(O)c(C(=O)c2ccccc2)c1,0.0
,0.0,,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX27856,O=C(c1ccccc1)c1cccc(O)c1,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27855,O=C(c1ccccc1)c1ccccc1O,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26521,CCOc1ccc(S(=O)(=O)O)c2cccnc12,
0.0,0.0,1.0,0.0,,0.0,,1.0,1.0,1.0,,TOX26235,Cc1ccc2c(Br)cc(Br)c(O)c2n1,
0.0,,1.0,,,,0.0,1.0,1.0,1.0,1.0,TOX2801,Oc1c(Cl)cc(Cl)c2cccnc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25271,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0.0
0.0,1.0,0.0,,,,1.0,1.0,0.0,1.0,,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,TOX25849,Oc1c(Br)cc(Br)c2cccnc12,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,,,TOX20326,O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24317,O=S(=O)(O)c1ccc(O)c2ncccc12,1.0
,,,,,,,,0.0,,,TOX31541,Cc1ccc2ccc(Cl)cc2n1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26136,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27465,CC(C)c1ccc2ncccc2c1,
0.0,0.0,1.0,,,0.0,0.0,0.0,1.0,1.0,,TOX26284,O=[N+]([O-])c1ccc(O)c2ncccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24681,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0
,,,,,,,,0.0,,,TOX27788,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.0,TOX25973,Oc1ccc(Cl)c2cccnc12,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12641,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20271,Cc1ccc2ccccc2n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX984,O=[N+]([O-])c1ccc2ncccc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX985,O=[N+]([O-])c1cccc2cccnc12,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27067,Cc1ccnc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22364,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25248,COc1cc(NC(C)CCCN)c2ncccc2c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5657,Cc1ccc2cccnc2c1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,1.0,1.0,,TOX2837,Oc1c(I)cc(Cl)c2cccnc12,1.0
0.0,0.0,1.0,,,0.0,0.0,,,,1.0,TOX25706,COc1cc(NCCCC(C)N)c2ncccc2c1,
0.0,0.0,0.0,,0.0,,,0.0,1.0,0.0,1.0,TOX730,Oc1cccc2cccnc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1798,c1ccc2ncccc2c1,0.0
0.0,,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21794,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX888,Cc1cccc2cccnc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX887,Cc1ccc2ncccc2c1,0.0
0.0,0.0,0.0,,,0.0,,0.0,1.0,0.0,1.0,TOX26401,Cc1ccc(O)c2ncccc12,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX3155,Oc1c(I)cc(I)c2cccnc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26851,CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX7281,O=C(O)c1cc2ccccc2nc1C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21689,CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1030,O=NN(c1ccccc1)c1ccccc1,0.0
0.0,,0.0,,1.0,1.0,1.0,1.0,1.0,1.0,1.0,TOX1031,O=Nc1ccc(Nc2ccccc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5593,CNC(=O)N(c1ccccc1)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX5895,Nc1ccc(Nc2ccccc2)cc1,1.0
0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX28961,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,
0.0,,1.0,,0.0,,,0.0,1.0,,0.0,TOX29271,Nc1ccccc1Nc1ccccc1,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,,TOX7323,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,0.0
0.0,0.0,,0.0,1.0,1.0,,0.0,0.0,1.0,,TOX17739,Oc1ccc(Nc2ccccc2)cc1,
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5749,O=[N+]([O-])c1ccccc1Nc1ccccc1,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,1.0,TOX25409,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,1.0
0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,,,TOX5093,COc1ccc(Nc2ccc(OC)cc2)cc1,0.0
0.0,,1.0,0.0,,0.0,,0.0,,1.0,,TOX28614,Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX5431,Oc1cccc(Nc2ccccc2)c1,
0.0,,,,,0.0,,0.0,,,,TOX5114,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25448,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3243,Cc1cccc(Nc2ccccc2C(=O)O)c1C,
0.0,0.0,0.0,,,0.0,0.0,0.0,,,1.0,TOX5485,CC(C)Nc1ccc(Nc2ccccc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9310,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,1.0,TOX3063,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,1.0
0.0,,1.0,,,,,0.0,,1.0,1.0,TOX24966,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX25567,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX28532,O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX25522,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX9364,COc1ccc(Nc2ccccc2)c(C)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1975,c1ccc(Nc2ccccc2)cc1,0.0
0.0,0.0,,,,0.0,,0.0,,1.0,,TOX7771,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,
0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,TOX24024,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX24790,Cc1cccc(Nc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX17208,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3540,CN(C)C(=O)Oc1ccc[n+](C)c1,0.0
0.0,1.0,0.0,,,0.0,1.0,1.0,1.0,1.0,,TOX22390,[O-][n+]1ccccc1[S-],
0.0,0.0,0.0,1.0,,0.0,,,,,,TOX13307,CCCCCCCCCCCCCCCC[n+]1ccccc1,1.0
0.0,,0.0,1.0,,0.0,,,,1.0,,TOX22459,CCCCCCCCCCCCCC[n+]1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29113,CCCC[n+]1cccc(C)c1,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,TOX27910,CCCCCC[n+]1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3495,C[n+]1ccccc1/C=N/O,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX29302,CCCC[n+]1ccc(C)cc1,1.0
1.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29323,CC[n+]1ccccc1,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29097,CCCC[n+]1ccccc1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29147,CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29148,CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29161,CCCCCC[n+]1ccccc1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29292,CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29325,CCCC[n+]1ccccc1,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX21524,O=[N+]([O-])c1cc[n+]([O-])cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9207,Cc1cccc[n+]1[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29070,CCCC[n+]1ccccc1C,1.0
,,,,,,,,0.0,,,TOX26543,O=C(O)c1ccc[n+]([O-])c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29281,CCCC[n+]1cccc(C)c1.F[B-](F)(F)F,0.0
0.0,,0.0,,,0.0,,,,1.0,,TOX26834,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29327,CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29322,CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29131,CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29135,CC[n+]1ccccc1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26569,[O-][n+]1cccc(CO)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21513,[O-][n+]1ccc(Cl)cc1,0.0
,,,,,,,,0.0,,,TOX26385,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28967,CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28823,CCCN(CCC)CCc1c[nH]c2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28822,CN(C)CCc1c[nH]c2ccccc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28826,COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28824,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26989,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28802,CCC(N)Cc1c[nH]c2ccccc12,
0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,TOX26289,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3476,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,TOX26353,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,
,,,,,,,,,,,TOX25955,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2421,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.0
,,,,,,,,0.0,,,TOX31485,Oc1cccc2[nH]ccc12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1775,Cc1c[nH]c2ccccc12,0.0
,,,,,,,,0.0,,,TOX31530,CCc1cccc2c(CCO)c[nH]c12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX738,O=C(O)Cc1c[nH]c2ccccc12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX737,c1ccc2[nH]ccc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX22053,O=C(O)C(=O)Cc1c[nH]c2ccccc12,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5437,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3628,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.0
0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1418,NC(Cc1c[nH]c2ccccc12)C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1419,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26306,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12623,O=C(O)CCCc1c[nH]c2ccccc12,0.0
0.0,0.0,1.0,1.0,,,0.0,0.0,,1.0,0.0,TOX11458,OCc1c[nH]c2ccccc12,1.0
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX7608,CCNc1nc(Cl)nc(NC(C)(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4873,Oc1nc(O)nc(O)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7520,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17754,C=CCOc1nc(OCC=C)nc(OCC=C)n1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4318,CCNc1nc(NC(C)(C)C)nc(SC)n1,1.0
,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9186,Cc1nc(N)nc(N)n1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX21230,COc1nc(C)nc(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4272,CSc1nc(NC(C)C)nc(NC(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21615,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3869,CCNc1nc(NC(C)C)nc(SC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17806,Nc1nc(N)nc(Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2341,COc1nc(NC(C)C)nc(NC(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1196,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX17594,CCNc1nc(NC(C)CC)nc(OC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17596,CCNc1nc(NCC)nc(SC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX802,Nc1nc(N)nc(N)n1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6799,Clc1nc(Cl)nc(Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1268,CCNc1nc(Cl)nc(NCC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17494,CC(C)Nc1nc(N)nc(Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17495,CCNc1nc(N)nc(Cl)n1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17493,CCNc1nc(NC(C)C)nc(OC)n1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX21873,CCNc1nc(NC(C)C(C)C)nc(SC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX112,CCNc1nc(Cl)nc(NC(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2579,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3990,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26568,O=C([O-])c1nc(O)nc(O)n1,
0.0,0.0,0.0,,0.0,0.0,,0.0,,1.0,,TOX27679,CCCCCc1ccco1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27665,CC(C)SCc1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27157,CCCC(=O)C(CC)Sc1ccoc1C,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX647,O=Cc1ccco1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX646,c1ccoc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21420,O=C(O)c1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27118,Cc1occc1S,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27702,CSSc1ccoc1C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13096,O=C(O)CNC(=O)c1ccc(CO)o1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2093,Cc1ccc(C)o1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5346,CC(=O)OCc1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5347,OCc1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25191,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10317,CC(=O)c1cc(C)oc1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27661,CC(=O)SCc1ccco1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10428,O=Cc1ccc(CO)o1,0.0
,,,,,,,,,,,TOX26399,NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1,1.0
,,,,,,,,,,,TOX26398,CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5611,Cc1ccco1,1.0
,,,,,,,,0.0,,,TOX26402,O=[N+]([O-])c1ccc(C=NO)o1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5345,CC(=O)C=Cc1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1627,Cc1ccc(C(=O)O)o1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX944,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1.0
0.0,,0.0,,,,,1.0,1.0,,,TOX946,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29151,O=C/C=C/c1ccco1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13098,O=C(O)c1ccc(CO)o1,0.0
0.0,,,,,,,,,1.0,,TOX5076,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,1.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,1.0,,TOX10695,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX24994,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0
0.0,,1.0,,1.0,1.0,0.0,1.0,0.0,1.0,0.0,TOX29283,O=C1c2ccccc2C(=O)c2cc(O)ccc21,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9277,Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O,1.0
1.0,0.0,1.0,,1.0,1.0,0.0,1.0,0.0,1.0,0.0,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX52,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,1.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,,TOX21252,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,1.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21250,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX29069,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,0.0
0.0,,1.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX1214,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX95,O=C1c2ccccc2C(=O)c2ccccc21,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25636,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24535,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24782,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,1.0
0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,1.0,,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,1.0
0.0,,1.0,,1.0,0.0,,0.0,0.0,1.0,,TOX847,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0
0.0,,1.0,,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX5231,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,1.0
0.0,,,,0.0,,0.0,1.0,,0.0,1.0,TOX25173,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24464,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,1.0
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0
0.0,0.0,1.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,TOX25960,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,1.0,0.0,TOX27672,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,
0.0,,1.0,,,0.0,,,,1.0,1.0,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,
,,,,,,,,0.0,,,TOX31500,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,0.0
0.0,,1.0,,,,,0.0,,1.0,,TOX1784,O=C(Nc1ccccc1)c1ccccc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX400,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX17565,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,
0.0,0.0,1.0,0.0,,0.0,,0.0,1.0,1.0,1.0,TOX6181,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,TOX26357,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4109,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,
0.0,0.0,1.0,0.0,,0.0,,0.0,,,,TOX20723,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,1.0
0.0,,,,,0.0,0.0,0.0,1.0,1.0,1.0,TOX21985,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,
0.0,,1.0,,,0.0,0.0,0.0,,1.0,0.0,TOX26253,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,
0.0,0.0,1.0,,,,0.0,0.0,,,,TOX17749,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,1.0
0.0,,1.0,,,,,0.0,1.0,1.0,1.0,TOX20767,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26406,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0.0
0.0,,1.0,,1.0,0.0,0.0,1.0,,1.0,0.0,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O,
,,,,,,,,0.0,,,TOX31271,Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21623,O=C(Nc1ccccc1)c1ccccc1I,1.0
0.0,0.0,0.0,,1.0,1.0,,0.0,0.0,,0.0,TOX21977,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],
1.0,,1.0,,1.0,0.0,1.0,1.0,0.0,1.0,1.0,TOX26114,Nc1ccc(C(=O)Nc2ccccc2N)cc1,
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26300,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24638,CCO[Si](C)(CCCOCC1CO1)OCC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX666,OCC1CO1,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5361,C=C(C)C(=O)OCC1CO1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25873,C[C@@H]1O[C@@H]1P(=O)([O-])[O-],
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5243,CCCCCCCCCCC1CO1,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX566,ClCC1CO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27873,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,0.0
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1.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26829,OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX753,OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0
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0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX24247,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1282,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11356,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2910,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,0.0
,,,,,,,,0.0,,,TOX28787,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21208,CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,
0.0,,,,,1.0,,1.0,,,,TOX115,CCP(CC)(CC)=[Au]S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26540,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26819,CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25855,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3745,OC1OC[C@@H](O)[C@H](O)[C@H]1O,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3021,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29064,Cc1nc2ccccc2s1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX4478,Cc1cc2nc(N)sc2cc1C,0.0
,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4470,Nc1nc2c(Cl)cccc2s1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX17570,CNC(=O)N(C)c1nc2ccccc2s1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4491,Nc1nc2ccc([N+](=O)[O-])cc2s1,
0.0,1.0,,,0.0,0.0,1.0,1.0,1.0,1.0,1.0,TOX12647,N#CSCSc1nc2ccccc2s1,
0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,0.0,1.0,TOX25192,Nc1nc2ccc(OC(F)(F)F)cc2s1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,TOX807,Sc1nc2ccccc2s1,1.0
0.0,0.0,1.0,,0.0,0.0,1.0,0.0,1.0,1.0,0.0,TOX6035,[S-]c1nc2ccccc2s1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4586,c1ccc2scnc2c1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4467,Nc1nc2ccccc2s1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1498,Brc1nc2ccccc2s1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4487,Cc1cccc2sc(N)nc12,1.0
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0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4485,COc1ccc2nc(N)sc2c1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX4481,CCOc1ccc2nc(N)sc2c1,
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,,1.0,1.0,TOX26178,CCCOc1ccc2nc(NC(=O)OC)sc2c1,
0.0,0.0,1.0,1.0,0.0,0.0,,0.0,1.0,1.0,0.0,TOX6572,CC(C)(C)NSc1nc2ccccc2s1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29380,Nc1nc(Cl)cc(Cl)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28719,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX407,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26633,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX22297,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,
0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,TOX29143,Clc1cc(Cl)nc(Cl)n1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29149,Clc1ccnc(Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21964,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12482,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,0.0
,,,,,,,,0.0,,,TOX31429,COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21927,CCCCc1c(C)nc(NCC)nc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5814,O=C(O)c1cc(O)nc(O)n1,0.0
0.0,,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX21688,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25179,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17523,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4266,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,
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0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2107,Cc1ncc[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX892,Cc1ncc([N+](=O)[O-])n1CCO,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,TOX700,N[C@@H](Cc1cnc[nH]1)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3125,NCCc1cnc[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX329,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX25420,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX369,CN(C)N=Nc1nc[nH]c1C(N)=O,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX3676,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21148,O=C(O)/C=C/c1c[nH]cn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24744,CCc1nc(C)c[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5617,Cc1c[nH]cn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25400,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28743,O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25434,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX497,Cc1ncc([N+](=O)[O-])n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9616,c1c[nH]cn1,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,TOX26839,CC(C)c1ncc([N+](=O)[O-])n1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2842,Cc1ncsc1CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7300,Cc1cscn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3376,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.0
,,,,,,,,0.0,,,TOX31583,CCOC(=O)C(=O)c1csc(NC=O)n1,0.0
,,,,,,,,0.0,,,TOX31580,CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14465,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3039,NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5653,CC(C)Cc1nccs1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4509,Nc1nc(CC(=O)O)cs1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4508,Nc1nccs1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10162,CC(=O)c1nccs1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26391,CC(=O)Nc1ncc([N+](=O)[O-])s1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX66,Nc1ncc([N+](=O)[O-])s1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26341,CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24382,Cc1ncsc1CCO,0.0
,,,,,,,,0.0,,,TOX31498,CCCc1ncc(C(=O)O)s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27680,CC(=O)c1sc(C)nc1C,0.0
1.0,,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX25086,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,
1.0,0.0,0.0,0.0,1.0,1.0,,0.0,,0.0,1.0,TOX28593,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX814,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,1.0
,,,,,,,,0.0,,,TOX26458,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX2366,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,0.0
0.0,,,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX2369,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,1.0
1.0,1.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX573,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0
0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX576,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,0.0
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,,1.0,TOX28911,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,
,,,,,,,,0.0,,,TOX31519,CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12,0.0
1.0,,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,1.0,TOX28879,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],
,,,,,,,,0.0,,,TOX31478,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC,0.0
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,,0.0,TOX3004,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,,0.0,TOX3001,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,0.0,,TOX3000,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX2377,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX767,CC=Cc1ccc2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28943,CC(N)Cc1ccc2c(c1)OCO2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1254,C=CCc1ccc2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5693,C=CCc1cc(OC)c2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12327,CNC(=O)Oc1cccc2c1OC(C)(C)O2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27161,CC(=O)CCc1ccc2c(c1)OCO2,0.0
1.0,1.0,0.0,,,,,0.0,0.0,0.0,0.0,TOX1267,Oc1ccc2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28816,COc1cc(CC(C)N)cc2c1OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28817,CC(Cc1ccc2c(c1)OCO2)NO,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX28819,CNC(C)Cc1ccc2c(c1)OCO2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23908,CC(C=O)Cc1ccc2c(c1)OCO2,0.0
0.0,0.0,1.0,,,0.0,,0.0,,0.0,,TOX1168,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1166,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2,
,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5924,O=Cc1ccc2c(c1)OCO2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3323,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24837,OCCC1CCCCN1,0.0
,,,,,,,,0.0,,,TOX26821,CCCC1CCCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9655,CC1(C)CC(O)CC(C)(C)N1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24926,CCCCNC1CC(C)(C)NC(C)(C)C1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24411,CN1C(C)(C)CC(O)CC1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1060,O=NN1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX9195,CC1CCCNC1,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX1165,C1CCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25386,C[C@H]1CCC[C@@H](C)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23941,O=CN1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25618,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24388,CC1(C)CC(N)CC(C)(C)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25229,CN1C(C)(C)CCCC1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6132,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2975,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26343,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24768,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0.0
,,,,,,,,0.0,,,TOX31585,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1336,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3437,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3031,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3536,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26938,Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26767,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0
,,,,,,,,0.0,,,TOX31398,CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX232,Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25189,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25186,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24427,O=CN1CCOCC1,0.0
,,,,,,,,0.0,,,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1056,O=NN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25376,N=C(N)NC(=N)N1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24371,O=S(=O)(O)CCCN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22171,CCCCCCCCCCCCN1CCOCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9146,CN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21376,CCCCCCCCCCCCCN1CC(C)OC(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24947,C=CC(=O)N1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2090,OCCN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24408,NCCN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21521,NCCCN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5312,CCN1CCOCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5688,C1COCCN1,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,1.0,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,
,,,,,,,,0.0,,,TOX31643,Clc1ccc2c(c1)Nc1ccccc1S2,
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26949,CN(C)CCCN1c2ccccc2Sc2ccccc21,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,,1.0,TOX25804,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,TOX26183,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25399,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27763,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3518,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX3076,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,
0.0,0.0,0.0,,0.0,0.0,,0.0,,,,TOX25110,CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,
0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,TOX26175,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25347,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1126,c1ccc2c(c1)Nc1ccccc1S2,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX25187,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,
0.0,0.0,1.0,,1.0,0.0,,1.0,0.0,,0.0,TOX4460,Nc1ccc(/N=N/c2ccccc2)cc1,1.0
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX838,Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,1.0
1.0,0.0,1.0,,1.0,,0.0,1.0,,1.0,0.0,TOX26223,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,
0.0,,1.0,,1.0,0.0,,1.0,0.0,1.0,0.0,TOX4559,Nc1ccc(/N=N\c2ccccc2)c(N)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20653,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,0.0
0.0,0.0,1.0,,,0.0,0.0,1.0,1.0,,0.0,TOX22154,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,1.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,,TOX24538,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX123,c1ccc(N=Nc2ccccc2)cc1,0.0
0.0,0.0,1.0,,1.0,,,1.0,0.0,,,TOX69,Cc1cc(N=Nc2ccccc2C)ccc1N,1.0
,,,,1.0,0.0,,1.0,0.0,,0.0,TOX13163,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,1.0
0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,1.0,0.0,TOX24642,CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1,1.0
0.0,0.0,1.0,,1.0,1.0,,1.0,0.0,1.0,,TOX2160,Oc1ccc(/N=N/c2ccccc2)cc1,1.0
,0.0,,,0.0,0.0,,1.0,0.0,1.0,0.0,TOX399,Nc1ccc(/N=N/c2ccc(N)cc2)cc1,1.0
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX491,CN(C)c1ccc(N=Nc2ccccc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17248,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28550,O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,TOX28578,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28652,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28674,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27760,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,0.0
0.0,0.0,1.0,,0.0,,,,,1.0,,TOX5565,CNc1ccc(O)cc1.CNc1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27823,[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX863,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25437,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1,0.0
,,,,,,,,0.0,,,TOX25391,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25794,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX25773,N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7246,O=C1CCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26260,O=C1CC[C@@H](C(=O)O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX856,CN1CCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1440,C=CN1CCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24491,NC(=O)CN1CCCC1=O,0.0
,,,,,,,,0.0,,,TOX31465,CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24413,CCN1CCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24922,O=C1CCCN1CCO,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26510,CCC(C(N)=O)N1CCCC1=O,0.0
0.0,0.0,1.0,,,,,0.0,,,,TOX22206,CCCCCCCCCCCCN1CCCC1=O,
,,,,,,,,0.0,,,TOX31574,CCOC(=O)CN1CCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16435,CCCCCCCCN1CCCC1=O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25180,NC(=O)CN1CC(O)CC1=O,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4465,Nc1nc2ccccc2[nH]1,0.0
0.0,,1.0,,1.0,0.0,0.0,1.0,1.0,1.0,1.0,TOX2563,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4573,c1ccc2[nH]cnc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4787,Cc1nc2ccc(Cl)cc2[nH]1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4574,NC(=O)Nc1nc2ccccc2[nH]1,
0.0,,,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,TOX25625,CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,1.0
0.0,0.0,1.0,,,0.0,0.0,0.0,,,1.0,TOX3900,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX26888,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25093,O=C(O)CCc1nc2ccccc2[nH]1,0.0
,,,,,,,,0.0,,,TOX31557,CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX965,O=[N+]([O-])c1ccc2[nH]cnc2c1,0.0
1.0,,1.0,,1.0,,0.0,1.0,,1.0,1.0,TOX25410,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX4729,COC(=O)Nc1nc2ccccc2[nH]1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25238,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,TOX2967,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,
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,,,,,,,,0.0,,,TOX31448,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26579,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0
,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX3057,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25890,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX127,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0
,,,,,,,,0.0,,,TOX31616,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX13105,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,1.0,TOX26602,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1305,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1175,CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX10258,CC1CCCO1,0.0
,,,,,,,,0.0,,,TOX31421,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9128,OCC1CCCO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2191,C=C(C)C(=O)OCC1CCCO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7397,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3081,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,TOX26601,O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24884,C=CC(=O)OCC1CCCO1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1328,C1CCOC1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9300,CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14549,CN/C(=N/[N+](=O)[O-])NCC1CCOC1,0.0
0.0,0.0,1.0,,1.0,0.0,1.0,1.0,0.0,0.0,0.0,TOX20751,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,
,,,,,,,,0.0,,,TOX31608,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX18,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX629,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,
0.0,0.0,1.0,,1.0,,0.0,0.0,0.0,,0.0,TOX29316,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14729,COC(=O)C1(O)c2ccccc2-c2ccccc21,0.0
1.0,0.0,,,1.0,1.0,0.0,,0.0,,1.0,TOX27569,Oc1ccc2c(c1)Cc1ccccc1-2,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,,TOX27540,Oc1ccc2c(c1)-c1ccccc1C2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4105,c1ccc2c(c1)Cc1ccccc1-2,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1479,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,0.0
1.0,,1.0,,1.0,,0.0,1.0,0.0,,0.0,TOX29079,Nc1ccc2c(c1)Cc1ccccc1-2,
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX971,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21299,CCCCCCC1(C)CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14229,CCCCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27611,CCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27618,CC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX224,O=C1CCCO1,0.0
1.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27190,CCCCCCCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24436,CC(=O)C1CCOC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27609,CCCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21298,CCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27437,CCCCCCC1CCOC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2109,CCCCCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14287,CCCCCCCC1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,1.0,TOX26019,OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O,1.0
0.0,0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,1.0,TOX26437,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,1.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26842,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2560,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3771,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25993,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,0.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26729,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS,
,,,,,,,,0.0,,,TOX31617,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX19657,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2558,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,,,TOX2559,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24394,CC(C)(C)C1CCC(=O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24996,CC1CC(=O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27195,CC1CCC(C(C)(C)S)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28173,CCCC1CCC(=O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24475,CC(C)[C@H]1CC[C@@H](C)CC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27081,CC(C)(C)C1CCCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21818,CCC(C)C1CCCCC1=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27127,CCC(C)(C)C1CCC(=O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX359,O=C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24384,CC(C)[C@@H]1CC[C@@H](C)CC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29324,CC(=O)C1CCCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1530,O=C1CCCCC1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6514,O=C1NC(=O)c2ccccc21,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7198,CN1C(=O)c2ccccc2C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6954,O=C1c2ccccc2C(=O)N1CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX8013,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24591,CCCCN1C(=O)c2ccccc2C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5776,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,1.0,TOX1385,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,,,TOX17522,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4261,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24644,CC(C)N1C(=O)c2ccccc2C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7790,O=C1c2ccccc2C(=O)N1CCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22061,CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22060,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22062,CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27197,CC(=O)OC1C2(C)CCC(C2)C1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3240,CNC1(C)C2CCC(C2)C1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21675,CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2035,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24307,CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7653,C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21970,CC12CCC(C1)C(C)(C)C2O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX20266,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2,
0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1164,C1CNCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1059,O=NN1CCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24458,O=S(=O)([O-])CCN1CCN(CCO)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2246,NCCCN1CCN(CCCN)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1997,NCCN1CCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1853,OCCN1CCNCC1,0.0
,,,,,,,,0.0,,,TOX3485,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,1.0
,,,,,,,,0.0,,,TOX31597,CN1CCN(N)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9158,OCCN1CCN(CCO)CC1,0.0
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25555,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX527,O=NN1CCN(N=O)CC1,0.0
0.0,,0.0,,,0.0,0.0,,1.0,1.0,1.0,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,0.0
0.0,0.0,0.0,,,,,0.0,,1.0,1.0,TOX1270,[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],0.0
0.0,0.0,1.0,,,1.0,0.0,0.0,0.0,0.0,0.0,TOX1344,Nc1ccc(Sc2ccc(N)cc2)cc1,
0.0,,,,,,,,1.0,1.0,,TOX1341,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,
0.0,0.0,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,,TOX27936,Oc1ccc(Sc2ccc(O)cc2)cc1,1.0
0.0,0.0,,,,,0.0,0.0,0.0,,,TOX12484,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0.0
0.0,,0.0,,,0.0,,0.0,1.0,1.0,1.0,TOX1342,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX314,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24383,c1ccc(Sc2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26561,NCc1ccccc1Sc1ccccc1CO,0.0
,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29331,CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29270,CCC[N+]1(C)CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27916,CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29306,CC[N+]1(C)CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11460,CCCC[N+]1(C)CCCC1,0.0
0.0,0.0,,0.0,,0.0,,0.0,0.0,0.0,0.0,TOX27915,CCCC[N+]1(C)CCCC1.N#CN=C=[N-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27918,CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28477,CC[N+]1(C)CCCC1.F[B-](F)(F)F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27944,CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29349,CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29132,CCCC[N+]1(C)CCCC1.F[B-](F)(F)F,0.0
0.0,,1.0,,,,,0.0,,,1.0,TOX29086,Clc1ccc2cc3ccccc3cc2c1,0.0
0.0,,0.0,,1.0,,1.0,0.0,,,1.0,TOX29080,Brc1c2ccccc2cc2ccccc12,
0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX28597,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX29387,O=C(O)c1c2ccccc2cc2ccccc12,0.0
0.0,,1.0,,1.0,,,1.0,,1.0,1.0,TOX4458,Nc1ccc2cc3ccccc3cc2c1,
0.0,,,,,,,0.0,,1.0,1.0,TOX29065,N#Cc1c2ccccc2cc2ccccc12,
0.0,1.0,0.0,0.0,0.0,1.0,,0.0,1.0,1.0,0.0,TOX28473,O=Cc1c2ccccc2c(Cl)c2ccccc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX6231,Oc1cccc2cc3cccc(O)c3c(O)c12,0.0
0.0,,0.0,0.0,0.0,,1.0,0.0,1.0,,1.0,TOX29268,Brc1c2ccccc2c(Br)c2ccccc12,1.0
0.0,0.0,,,1.0,0.0,,0.0,0.0,1.0,0.0,TOX29077,OCc1c2ccccc2cc2ccccc12,
0.0,0.0,,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX3878,c1ccc2cc3ccccc3cc2c1,0.0
0.0,,,,0.0,,0.0,0.0,,,,TOX3042,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1.0
0.0,1.0,,,0.0,,1.0,0.0,1.0,,1.0,TOX28738,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,1.0
0.0,,1.0,,,0.0,,,1.0,,,TOX3371,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],
0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX28575,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3370,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26148,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX3373,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.0
0.0,,1.0,1.0,,1.0,1.0,,1.0,,1.0,TOX26429,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TOX26624,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,
,,,,,,,,0.0,,,TOX31450,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5715,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.0
0.0,0.0,1.0,0.0,,0.0,,0.0,,1.0,,TOX5078,Cc1cc(=O)oc2cc(O)cc(O)c12,
1.0,,1.0,,0.0,,,0.0,,,1.0,TOX5035,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX348,O=c1ccc2ccccc2o1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX347,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21421,COc1cc(OC)c2ccc(=O)oc2c1,
0.0,,,,0.0,,,1.0,,,1.0,TOX21422,Cc1cc(=O)oc2cc(N(C)C)ccc12,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26499,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,TOX5670,Cc1cc(=O)oc2cc(O)ccc12,0.0
1.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25699,C#CCOc1ccc2c(C)cc(=O)oc2c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5588,Cc1ccc2oc(=O)ccc2c1,
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX6050,C(=C/c1ccccc1)\c1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7542,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26906,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,1.0,TOX20770,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX465,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,1.0,,0.0,,,0.0,0.0,0.0,TOX25781,CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1,1.0
,,,,,,,,0.0,,,TOX4926,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6049,C(=C\c1ccccc1)\c1ccccc1,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,,1.0,1.0,TOX27146,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,
0.0,,0.0,,1.0,0.0,,0.0,0.0,0.0,0.0,TOX29159,CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0.0
1.0,0.0,,,1.0,1.0,,1.0,0.0,1.0,,TOX11980,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27070,Cc1nc(C)c(C)nc1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27075,Cc1cnc(C)c(C)n1,0.0
1.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27464,CCc1nccnc1C,0.0
,,,,,,,,1.0,,,TOX31434,COC(=O)c1nc(Cl)c(Cl)nc1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29370,c1cnccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1215,NC(=O)c1cnccn1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX4452,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27082,CCC(C)c1nccnc1OC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27101,CCc1nccnc1CC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27491,CSc1cnccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27085,CC(=O)c1cnccn1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22259,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,
0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,1.0,1.0,TOX1316,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX2409,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24962,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24941,Nc1ccccc1S(=O)(=O)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21892,O=S(=O)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX4986,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,
0.0,,1.0,1.0,,0.0,,0.0,0.0,1.0,0.0,TOX27598,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3623,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX371,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,TOX25865,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27508,Cc1ccc(OC(=O)c2ccccc2O)cc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2649,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0.0
0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX17745,CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,0.0
0.0,0.0,,,1.0,1.0,0.0,1.0,0.0,,,TOX1994,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX1957,O=C(Oc1ccccc1)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX238,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28185,O=C(Oc1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX27858,O=C(Oc1ccccc1)c1ccc(O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29098,CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22210,CN1CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21104,O=C(O)C1CCCN1,
,,,,,,,,0.0,,,TOX23850,ClCCN1CCCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX20526,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0.0
1.0,1.0,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX26410,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,0.0
,,,,,,,,0.0,,,TOX31487,CCN1CCCC1CN,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1062,O=NN1CCCC1,0.0
,,,,,,,,0.0,,,TOX31418,CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,
,,,,,,,,0.0,,,TOX17197,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13979,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26503,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX260,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX13389,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,,TOX779,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26700,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26218,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,
0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26342,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27436,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0
1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX16514,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29295,CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29337,CCCC[N+]1(C)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28872,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29285,CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29343,CCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX29326,CCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29329,CCC[N+]1(C)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29328,CCCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4170,C[N+]1(C)CCCCC1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12536,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,,TOX381,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX12559,CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,,,0.0,TOX21201,CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2292,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,TOX4002,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,
,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX3997,CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3998,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12688,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,,,0.0,,,TOX25085,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,
0.0,0.0,,,0.0,0.0,,0.0,,,,TOX3068,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,
0.0,0.0,1.0,,0.0,0.0,,0.0,,,0.0,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,
0.0,0.0,1.0,,,0.0,,,0.0,,,TOX28941,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,
0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TOX28554,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,
0.0,0.0,1.0,,,,,0.0,,,0.0,TOX27829,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25586,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O,
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3441,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25558,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21709,Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12,
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1135,Oc1ccc2ccccc2c1/N=N/c1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1231,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX4436,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7594,Cc1ccc(/N=N/c2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1456,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1082,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24713,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18881,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9559,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12591,CC1(C)C(=O)N(Cl)C(=O)N1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9162,CC1(C)C(=O)N(Br)C(=O)N1Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1754,CC1(C)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX15341,CC1(C)C(=O)N(Br)C(=O)N1Br,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4985,CC1(C)C(=O)N(Cl)C(=O)N1Cl,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX43,NC(=O)NC1NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX15152,CC1(C)C(=O)NC(=O)N1CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21368,CCC1(C)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28799,C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28800,C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2643,CCC1(CC)C(=O)NC(=O)NC1=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3280,CCC1(CC)C(=O)NC(=O)N(C)C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX129,O=C1CC(=O)NC(=O)N1,0.0
,,,,,,,,0.0,,,TOX3630,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX81,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX509,CC1(C)C(=O)NC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27426,C=C(C)C1CC=C(C)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX759,CC1=CC(=O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4304,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10604,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21413,C=C(C)[C@@H]1CC=C(C)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4881,O=C1C=CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX256,C=C(C)[C@H]1CC=C(C)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15186,CC1=CC(=O)CCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3313,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5939,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3699,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX713,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3132,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26215,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28741,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25857,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28926,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,
0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,TOX406,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3372,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3225,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3071,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0.0
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1087,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0.0
1.0,0.0,,,,0.0,0.0,1.0,0.0,,0.0,TOX3369,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1309,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1299,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,,,TOX2843,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2320,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0.0
0.0,,,1.0,,,,,,,,TOX2384,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,
0.0,0.0,0.0,1.0,1.0,1.0,,0.0,,,,TOX14187,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,
0.0,,0.0,1.0,,0.0,,0.0,,,,TOX337,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,,0.0,1.0,,0.0,0.0,0.0,,,0.0,TOX1367,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,0.0,0.0,1.0,,1.0,0.0,0.0,,,,TOX1301,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,TOX2946,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,TOX5590,CC1CCCC1,1.0
0.0,0.0,,0.0,1.0,,,0.0,0.0,0.0,0.0,TOX7394,CCC1CCC(CCC(=O)O)C1,
0.0,0.0,0.0,0.0,0.0,0.0,,,,,1.0,TOX28997,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13371,OC1CCCC1,0.0
0.0,,,0.0,,,0.0,0.0,,0.0,0.0,TOX25582,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27108,SC1CCCC1,0.0
,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4886,C1CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22613,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26268,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22574,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25687,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25668,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0.0
0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,,0.0,TOX25769,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX28996,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX22583,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0
0.0,0.0,1.0,1.0,1.0,1.0,,0.0,0.0,1.0,0.0,TOX768,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0
0.0,0.0,1.0,,1.0,1.0,1.0,0.0,,1.0,,TOX2396,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,1.0
0.0,0.0,1.0,,1.0,1.0,,1.0,0.0,1.0,1.0,TOX2391,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX20776,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,0.0
0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,,0.0,TOX2048,O=c1cc(-c2ccccc2)oc2ccccc12,1.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX1219,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,1.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26841,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28662,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,
0.0,0.0,1.0,,,0.0,,0.0,0.0,,0.0,TOX25125,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26054,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,
0.0,,0.0,,,0.0,,,0.0,,1.0,TOX20678,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0.0
0.0,,1.0,,0.0,1.0,,0.0,1.0,1.0,1.0,TOX266,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1493,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX145,O=C1C=CC(=O)C=C1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25897,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,TOX28574,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,
0.0,0.0,0.0,0.0,,0.0,,0.0,,1.0,,TOX2721,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O,
0.0,0.0,,0.0,,0.0,,,,1.0,,TOX2722,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,
0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,,TOX14214,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O,
0.0,0.0,0.0,0.0,,0.0,,0.0,,1.0,,TOX1260,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O,
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,,TOX6294,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C,1.0
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,1.0,0.0,,TOX233,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24999,CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21273,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1130,CC1=NN(c2ccccc2)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24684,O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24785,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,
0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24963,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,0.0
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX24738,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,0.0
,,,,,,,,0.0,,,TOX31523,Clc1ccccc1N1CCNCC1,1.0
,,,,,,,,0.0,,,TOX31644,c1ccc(N2CCNCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX30037,COc1ccccc1N1CCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25624,OCC(O)CN1CCN(c2ccccc2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25138,Clc1cccc(N2CCNCC2)c1,0.0
,,,,,,,,0.0,,,TOX31550,ClCCCN1CCN(c2cccc(Cl)c2)CC1,1.0
,,,,,,,,0.0,,,TOX31593,CC(=O)N1CCN(c2ccc(O)cc2)CC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3529,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX543,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1117,Cc1cc(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26047,Cc1c(I)c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28786,Cc1c(N)c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25906,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX504,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26921,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25466,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX17044,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX83,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28544,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25459,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0
,,,,,,,,0.0,,,TOX25820,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27674,CC1=C(O)C(=O)OC1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21611,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6537,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX570,O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX105,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX106,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0.0
0.0,1.0,0.0,,0.0,,1.0,1.0,,,1.0,TOX276,O=C1OC(O)C(C(Cl)Cl)=C1Cl,1.0
,,,,,,,,0.0,,,TOX25252,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,0.0
,,,,,,,,0.0,,,TOX31625,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1097,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25405,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25344,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3645,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24545,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0.0
1.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,TOX25534,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0
1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,TOX26756,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20674,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0
1.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX1371,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0
1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX202,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0
1.0,0.0,,,,,0.0,,0.0,0.0,0.0,TOX25307,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0.0
,0.0,0.0,,0.0,,0.0,0.0,,,0.0,TOX28560,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22451,Clc1sc(Cl)c(Cl)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24490,COC(=O)c1sccc1S(N)(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,0.0
,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6145,c1ccsc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27169,Cc1ccc(C=O)s1,
,,,,,,,,0.0,,,TOX31496,Cc1sccc1Br,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,,0.0,TOX5649,Cc1ccc2c(ccc3ccccc32)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29277,Brc1cc2ccccc2c2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4254,c1ccc2c(c1)ccc1ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25464,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,0.0
0.0,,1.0,,,1.0,,,,1.0,,TOX27592,Oc1cc2ccccc2c2ccccc12,
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,1.0,TOX29099,CC(=O)c1ccc2ccc3ccccc3c2c1,
1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29112,N#Cc1cc2ccccc2c2ccccc12,
0.0,,1.0,1.0,,1.0,1.0,0.0,1.0,,1.0,TOX12551,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,
0.0,,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX3368,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,
0.0,,,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX25584,CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,,0.0,0.0,TOX25694,Cc1cccc(Nc2ncccc2C(=O)O)c1C,
0.0,,1.0,,,0.0,0.0,1.0,,1.0,,TOX25693,Cc1cccc(C)c1Nc1ncccc1C(=O)O,
0.0,,1.0,,,0.0,0.0,0.0,,1.0,0.0,TOX26121,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25360,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25662,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28978,NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3137,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27753,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24268,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26451,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX2877,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX27827,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,
,,,,,,,,0.0,,,TOX31596,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3747,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.0
,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1159,O=C1OC(=O)c2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6102,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6084,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7805,Cc1ccc2c(c1)C(=O)OC2=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6235,O=C(O)c1ccc2c(c1)C(=O)OC2=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5775,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25683,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28839,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,
0.0,0.0,0.0,0.0,1.0,1.0,,0.0,1.0,1.0,1.0,TOX2381,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26662,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21668,c1ccc(CCc2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,TOX26131,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,0.0
0.0,0.0,,,0.0,0.0,,0.0,,1.0,,TOX29066,O=CC=C(c1ccccc1)c1ccccc1,1.0
0.0,0.0,,,1.0,,,0.0,1.0,1.0,,TOX2485,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX24821,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,TOX374,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5299,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,1.0
,,,,,,,,0.0,,,TOX31411,CCC(CN)=C(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27524,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2586,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0.0
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX2915,NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1,
,,,,,,,,0.0,,,TOX28665,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26462,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3680,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,
,,,,,,,,0.0,,,TOX26692,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26201,C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27768,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3590,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25704,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25619,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,,,,TOX5328,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,
0.0,0.0,,,0.0,0.0,,0.0,1.0,,,TOX11089,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25545,O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg]O)c2ccccc21,
0.0,,0.0,0.0,,,,0.0,,,,TOX24590,O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br,
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX24207,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,0.0
0.0,,0.0,0.0,1.0,0.0,,0.0,,1.0,,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2020,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4317,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1424,O=c1cc[nH]c(=O)[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,TOX634,O=c1[nH]cc(F)c(=O)[nH]1,0.0
,,,,,,,,0.0,,,TOX25941,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9280,Cn1c(N)c(N=O)c(=O)n(C)c1=O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1290,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3612,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3613,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24130,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,
,,,,,,,,0.0,,,TOX31571,Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26857,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29367,c1ccc2cnncc2c1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29162,Clc1nnc(Cl)c2ccccc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4504,Nc1cccc2c(O)nnc(O)c12,0.0
,,,,,,,,0.0,,,TOX2935,NNc1nnc(NN)c2ccccc12,0.0
0.0,0.0,1.0,,1.0,,0.0,0.0,1.0,0.0,0.0,TOX24645,NNc1nncc2ccccc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24664,CCOC(=O)NNc1nncc2ccccc12,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3049,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28860,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,TOX28856,CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C,
0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,TOX28857,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28855,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28858,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6267,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX4701,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1391,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4861,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,
0.0,,1.0,1.0,1.0,0.0,0.0,0.0,,,0.0,TOX12192,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,1.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1952,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,0.0
0.0,1.0,0.0,,,1.0,1.0,1.0,,0.0,,TOX24936,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4993,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24896,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6523,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6175,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,0.0
0.0,0.0,1.0,,1.0,0.0,,0.0,1.0,,0.0,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7414,CC1(C)Cc2cccc(O)c2O1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX249,CNC(=O)Oc1cccc2c1OC(C)(C)C2,0.0
0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX14580,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24715,CC1(C)Cc2cccc(N)c2O1,0.0
0.0,,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX21622,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25536,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0.0
,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28962,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX321,C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27805,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX552,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27795,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7870,CCCCCCCCCCC=CC1CC(=O)OC1=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21373,CCCCCC=CCC1CC(=O)OC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1287,O=C1CCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX5217,CCCCCCCCC/C=C/CC1CC(=O)OC1=O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7948,CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7905,C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX22633,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX20738,CN(C)CCCN1c2ccccc2CCc2ccccc21,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX25315,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28640,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,
0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX29374,c1ccc2c(c1)CCc1ccccc1N2,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4049,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX14357,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14355,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22440,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,0.0
0.0,,0.0,,0.0,,0.0,0.0,,0.0,,TOX14773,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3283,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3307,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX3231,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26323,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,
0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,1.0,0.0,TOX26320,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX480,CC(=O)OC1CC(C)OC(C)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24949,CCC1(CO)COCOC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24967,OCC1(CO)COCOC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26251,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX24560,O=[N+]([O-])C1(Br)COCOC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26864,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28525,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26597,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28501,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28878,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX23761,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,1.0
0.0,0.0,0.0,,,0.0,,0.0,,1.0,1.0,TOX28610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5040,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,
0.0,0.0,1.0,,,0.0,,0.0,0.0,1.0,1.0,TOX6214,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5183,O=C(Nc1ccccc1)Nc1ccccc1,
0.0,0.0,1.0,1.0,,,0.0,0.0,1.0,1.0,,TOX425,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,
,,,,,,,,0.0,,,TOX3472,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,0.0
0.0,0.0,1.0,0.0,,,0.0,0.0,,,1.0,TOX1715,CC1=CC(=O)c2ccccc2C1=O,1.0
0.0,,1.0,0.0,,,,0.0,0.0,1.0,1.0,TOX29390,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28895,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25351,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3616,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26390,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3607,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3608,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX341,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27825,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26760,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28835,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26327,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28516,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26084,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2754,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26991,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26643,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27099,CCCCCCC1CCCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24496,CCCCCC1CCCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24438,O=C1CCCCO1,0.0
0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX27164,CCCC1CCCC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6549,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0
0.0,1.0,,1.0,1.0,1.0,,1.0,0.0,1.0,1.0,TOX2883,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,
0.0,1.0,,1.0,,1.0,,1.0,,1.0,1.0,TOX2742,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,
0.0,1.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,1.0,1.0,TOX10636,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,1.0
0.0,1.0,0.0,,,,0.0,1.0,,1.0,1.0,TOX26497,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,
0.0,1.0,,1.0,,1.0,,1.0,0.0,1.0,1.0,TOX27775,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21889,O=[PH](Oc1ccccc1)Oc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5465,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24892,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX5300,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3103,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3615,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26286,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26276,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0.0
,,,,,,,,0.0,,,TOX31551,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2974,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,1.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25602,C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-],
1.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20683,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0
1.0,1.0,0.0,,1.0,0.0,0.0,0.0,,,0.0,TOX2796,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,
1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,,1.0,TOX274,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24835,N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX17715,COC(OC)(C(=O)c1ccccc1)c1ccccc1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24430,O=C(Cc1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX144,O=C(c1ccccc1)C(O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4580,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0.0
0.0,,1.0,1.0,,0.0,,,0.0,,,TOX14956,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4315,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,0.0
0.0,0.0,,1.0,,0.0,,,0.0,,,TOX22260,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,1.0
0.0,0.0,0.0,,,0.0,,0.0,,1.0,,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4242,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,0.0
0.0,0.0,0.0,,1.0,1.0,0.0,1.0,1.0,,0.0,TOX2526,O=C(OCc1ccccc1)c1ccc(O)cc1,0.0
0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX23938,O=C(O)c1ccccc1C(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX4598,O=C(OCc1ccccc1)c1ccccc1O,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX205,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9153,O=C(OCc1ccccc1)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26224,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22423,CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1288,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX28892,O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20245,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,0.0
0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14855,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0.0
0.0,,0.0,1.0,,0.0,,0.0,0.0,,0.0,TOX22019,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14612,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12354,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,0.0
0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX857,CNc1ncnc2[nH]cnc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3038,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX2557,Nc1ncnc2[nH]cnc12,0.0
,,,,,,,,0.0,,,TOX26487,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29808,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7174,OC1CCCc2ccccc21,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,TOX21544,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,0.0
0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,TOX27163,CC(=O)c1ccc2c(c1)CCCC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3342,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6118,c1ccc2c(c1)CCCC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3701,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25356,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3737,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX25859,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25632,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2829,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2993,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,
,,,,,,,,0.0,,,TOX2994,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,TOX17224,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,TOX2991,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,
0.0,0.0,0.0,,,0.0,,0.0,0.0,,,TOX3067,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.0
0.0,,0.0,,0.0,,,0.0,0.0,,,TOX12558,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,1.0
0.0,0.0,,,1.0,1.0,,1.0,0.0,1.0,1.0,TOX717,Oc1ccc(OCc2ccccc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25175,CNCCC(Oc1ccccc1OC)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24266,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,0.0
,,,,,,,,0.0,,,TOX31522,OC1(c2ccc(Cl)cc2)CCNCC1,0.0
,,,,,,,,0.0,,,TOX31527,OC1(c2ccccc2)CCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26766,CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C,
,,,,,,,,0.0,,,TOX31592,CCc1ccc(C2CCNCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26263,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1356,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6339,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,TOX28549,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX6151,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24420,O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2408,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.0
0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,TOX24459,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX6303,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,0.0
0.0,0.0,0.0,,,0.0,,,0.0,,0.0,TOX21682,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,0.0
0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX2947,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.0
0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2578,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9154,O=C1CCCC1,0.0
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0.0,,1.0,,1.0,1.0,,1.0,0.0,,,TOX2394,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,1.0
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0.0,0.0,1.0,,1.0,1.0,,1.0,0.0,1.0,1.0,TOX2308,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0
0.0,,1.0,,1.0,1.0,0.0,1.0,0.0,,0.0,TOX2310,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21880,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,0.0
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1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,TOX1478,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1.0
1.0,1.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,TOX614,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0
1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,TOX2574,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,
0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,TOX25810,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2690,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26585,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,0.0
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0.0,0.0,,,,,0.0,0.0,1.0,1.0,,TOX1283,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,1.0
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6488,C=C1C2CCC(C2)C1(C)C,0.0
0.0,,0.0,,1.0,1.0,,0.0,1.0,1.0,,TOX1368,C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX147,c1ccc2[nH]nnc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24627,On1nnc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,TOX27450,Clc1ccc2[nH]nnc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6171,Cc1cccc2[nH]nnc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25506,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3033,CCOC(=O)c1cncn1C(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25707,COC(=O)c1cncn1C(C)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31599,CCCOC(=O)c1cncn1C(C)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3435,CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX128,CCC1(CC)C(=O)N=C([O-])NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1744,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O,0.0
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0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,,TOX24536,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,0.0
0.0,0.0,,1.0,,1.0,0.0,,0.0,,0.0,TOX24519,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX21774,Oc1ccc(Cl)c2c1CCC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27826,C#CCN[C@@H]1CCc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25428,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27780,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28660,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28603,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1,
0.0,0.0,,1.0,,0.0,0.0,,0.0,,0.0,TOX6065,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1,0.0
0.0,1.0,1.0,1.0,,1.0,1.0,0.0,1.0,1.0,,TOX653,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,1.0
,,,,,,,,0.0,,,TOX31594,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1,0.0
0.0,,,,,,,1.0,,1.0,,TOX28626,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25935,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25527,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26714,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17680,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,TOX3980,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3864,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4101,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4345,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26287,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24686,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX25898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,
1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26727,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27701,Cc1occc(=O)c1OC(=O)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20236,O=c1cc(CO)occ1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5523,Cc1occc(=O)c1O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21516,CCc1occc(=O)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24934,CN1C(=O)N(C)C(O)C1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX602,O=C1NCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24706,NCCN1CCNC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9260,O=C1NCCN1CCO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26471,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3387,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2958,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24654,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX4259,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2813,O=c1[nH]c2cc(Cl)ccc2o1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21545,O=c1[nH]c2ccc(Cl)cc2o1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29280,O=c1[nH]c2ccccc2o1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21237,CC1=CC=C(C(C)C)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29357,CC1=C(C=O)C(C)(C)CC=C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27593,CC1=CCC(C(C)C)C=C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27053,CC1=CC[C@H](C(C)C)C=C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26846,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20130,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25608,COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25578,O=C(O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6513,O=C1NC(=O)C2CC=CCC12,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,1.0,TOX243,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,1.0
0.0,,0.0,,1.0,,,,1.0,1.0,,TOX242,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21220,O=C1NC(=O)[C@@H]2CC=CC[C@H]12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26185,COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25002,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0.0
0.0,0.0,1.0,,,,,1.0,,,,TOX26272,O=C(N/N=C/c1ccccc1O)c1ccncc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26292,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26433,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX26628,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25328,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX28968,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21446,OC1CCCCC1c1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX28827,NC1(c2ccccc2)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3691,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0.0
0.0,,0.0,,,0.0,,0.0,,1.0,0.0,TOX4064,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,
0.0,,1.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25809,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX20583,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0
,,,,,,,,0.0,,,TOX2719,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26324,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0.0
0.0,0.0,,,0.0,0.0,,,1.0,,,TOX28579,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX2592,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,1.0,1.0,TOX2652,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,
0.0,0.0,0.0,,,0.0,1.0,,1.0,1.0,1.0,TOX26134,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,
,,,,,,,,0.0,,,TOX31568,COCCc1ccc(OCC2CO2)cc1,0.0
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4702,CC(C)(C)c1ccc(OCC2CO2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX4862,Cc1ccccc1OCC1CO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1145,c1ccc(OCC2CO2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26200,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4108,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3712,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26689,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,0.0
,,,,,,,,0.0,,,TOX2780,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,
,,,,,,,,0.0,,,TOX2749,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2748,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26106,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX24993,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4921,NC1CCC(CC2CCC(N)CC2)CC1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9670,CC1CC(CC2CCC(N)C(C)C2)CCC1N,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7588,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,0.0
0.0,1.0,,0.0,0.0,0.0,,0.0,1.0,,1.0,TOX24995,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0.0
0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX54,CCn1c2ccccc2c2cc(N)ccc21,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX248,c1ccc2c(c1)[nH]c1ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25871,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,
0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX5013,Clc1nc2ccccc2nc1Cl,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27090,Cc1cccc2nccnc12,0.0
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX4291,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29392,c1ccc2nccnc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5326,[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5709,[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4615,[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4840,[Co+2].c1cc[cH-]c1.c1cc[cH-]c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26904,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX380,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25764,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O,
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX379,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29320,CCCN1C=CN(C)C1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,TOX29288,CCCCCCCCN1C=CN(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29340,CCN1C=CN(C)C1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29321,CCCCN1C=CN(C)C1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7175,O=C1CCCc2ccccc21,0.0
,,,,,,,,0.0,,,TOX31406,COc1ccc2c(c1)CCCC2=O,0.0
,,,,,,,,0.0,,,TOX31489,O=C1CCCc2c(O)cccc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX777,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0.0
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX14192,C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0
1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,TOX3094,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,1.0
1.0,1.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX28789,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26626,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,,TOX26768,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I,1.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,,0.0,TOX24704,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,,TOX28266,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,
0.0,0.0,0.0,0.0,0.0,,,,,1.0,,TOX24520,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,1.0
1.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28923,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX3205,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25569,COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28649,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1296,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0
0.0,,0.0,0.0,,0.0,,0.0,,0.0,,TOX25291,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1136,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0
1.0,0.0,,,,0.0,,0.0,1.0,,1.0,TOX3051,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7522,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7886,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX7479,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16438,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,0.0
0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX830,COc1c2occc2cc2ccc(=O)oc12,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5560,COc1c2ccoc2cc2oc(=O)ccc12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3716,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28663,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,1.0,,TOX707,NNc1nc(-c2ccccc2)cs1,1.0
0.0,0.0,1.0,,0.0,0.0,,0.0,,1.0,0.0,TOX704,NNc1nc(-c2ccc(N)cc2)cs1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,1.0,0.0,TOX4503,Nc1nc(-c2ccccc2)cs1,1.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX65,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,
0.0,,0.0,,,0.0,0.0,0.0,1.0,,1.0,TOX12315,CCCCCCCCn1sc(Cl)c(Cl)c1=O,
0.0,0.0,0.0,,,,,0.0,1.0,1.0,1.0,TOX5805,CCCCCCCCn1sccc1=O,
0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,TOX20740,Cn1sccc1=O,
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX14286,Cn1sc(Cl)cc1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3542,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28785,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0.0
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX25771,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25989,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5665,Cc1c[nH]c(=S)[nH]c1=O,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX890,Cc1cc(=O)[nH]c(=S)[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1347,O=c1cc[nH]c(=S)[nH]1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX17262,CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0
1.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,TOX28868,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX16541,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,TOX2609,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0
,,,,,,,,0.0,,,TOX2611,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0.0
0.0,,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26228,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3453,O=C1c2ccccc2C(=O)C1c1ccccc1,0.0
,,,,,,,,0.0,,,TOX26244,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24280,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,
0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,TOX25082,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX3549,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0.0
1.0,1.0,,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25965,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12,
0.0,0.0,0.0,,0.0,0.0,,0.0,,1.0,0.0,TOX25178,C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,
0.0,0.0,,0.0,,1.0,,0.0,1.0,1.0,,TOX2437,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,,,,TOX27852,OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28972,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,
,,,,,,,,,,,TOX31419,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,0.0
1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25946,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20684,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX784,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1.0
1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,,0.0,TOX3581,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26196,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25832,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3176,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,
0.0,1.0,0.0,0.0,0.0,1.0,,0.0,,1.0,1.0,TOX4866,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3621,O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21,1.0
0.0,0.0,1.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,TOX1125,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5023,C1=CC2C3C=CC(C3)C2C1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,,TOX679,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7902,CC1=CC2C3CC(C=C3C)C2C1,1.0
0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,TOX26250,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,
0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX20705,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0.0
,,,,,,,,0.0,,,TOX31539,O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,1.0,0.0,TOX25091,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,
1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,TOX26427,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25348,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX6068,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25281,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26116,O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5654,Cc1ccc2ccc3cccc4ccc1c2c34,0.0
0.0,0.0,,0.0,0.0,1.0,,,,1.0,,TOX983,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,1.0
0.0,0.0,1.0,1.0,1.0,,0.0,0.0,,1.0,,TOX18298,Oc1ccc2ccc3cccc4ccc1c2c34,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6879,C1CCCNCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1040,O=NN1CCCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4206,CCSC(=O)N1CCCCCC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX12619,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14948,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12628,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25710,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1122,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3258,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24905,CC1(C)CC(=O)CC(C)(C)N1[O],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21527,CC1(C)CC(=O)CC(C)(C)N1,0.0
,,,,,,,,0.0,,,TOX31493,CCOC(=O)N1CCC(=O)CC1,0.0
0.0,0.0,0.0,,,0.0,,1.0,,0.0,0.0,TOX2577,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX572,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26763,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26881,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,
0.0,,0.0,,,,,,,,,TOX27102,CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN,
,,,,,,,,0.0,,,TOX31636,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,
,,,,,,,,0.0,,,TOX31484,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,
0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,,0.0,TOX25497,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,1.0
0.0,,1.0,1.0,,0.0,0.0,0.0,0.0,,0.0,TOX24960,Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,
0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX21242,CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18822,CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,1.0,TOX25203,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX733,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.0
,,,,,,,,0.0,,,TOX20647,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25975,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,1.0
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX2777,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28149,COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,0.0
0.0,,0.0,1.0,,0.0,,0.0,,0.0,1.0,TOX25952,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,
,,,,,,,,1.0,,,TOX31491,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,
0.0,,,,,0.0,,0.0,,1.0,1.0,TOX26752,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,
0.0,,0.0,,,0.0,,0.0,,,,TOX27111,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,
,,,,,,,,0.0,,,TOX26511,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4912,C1CCC2CCCCC2C1,
0.0,0.0,0.0,,,0.0,0.0,,1.0,,1.0,TOX24940,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24900,OCC1CC2CC1C1CCC(CO)C21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9244,C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1,0.0
0.0,0.0,1.0,,1.0,0.0,,0.0,0.0,0.0,0.0,TOX24412,CC1CN(c2ccccc2)NC1=O,
0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX29393,O=C1CCN(c2ccccc2)N1,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24794,CC1(CO)CN(c2ccccc2)NC1=O,
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3416,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3200,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,1.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1080,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27761,N[C@@H]1C[C@H]1c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26785,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX331,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21032,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24210,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2556,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0.0
,,,,,,,,0.0,,,TOX31400,COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1221,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24267,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,1.0,,TOX27295,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,
0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,0.0,0.0,TOX911,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,
0.0,0.0,0.0,,,0.0,,,,,,TOX20243,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26657,O=C1CCC(=O)N1CO,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3019,CCC1(C)CC(=O)NC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22199,O=C1CCC(=O)N1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2117,NC12CC3CC(CC(C3)C1)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25174,CC12CC3CC(C)(C1)CC(N)(C3)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27790,CC(N)C12CC3CC(CC(C3)C1)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9290,CC1=CC[C@H]2C[C@@H]1C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21671,CC1=CC[C@@H]2C[C@H]1C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6501,CC1=CCC2CC1C2(C)C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX28849,CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O,
0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,TOX28837,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28850,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.O=C(O)CCC(=O)O,0.0
0.0,0.0,1.0,0.0,,0.0,,,0.0,1.0,0.0,TOX5930,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,
0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,1.0,0.0,TOX22509,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,1.0,TOX5716,O=C1c2ccccc2C(=O)C1(O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24132,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25939,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26599,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,0.0
,,,,,,,,0.0,,,TOX31468,O=c1[nH]c2ccccc2n1C1CCNCC1,0.0
,,,,,,,,0.0,,,TOX31553,O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,
,,,,,,,,0.0,,,TOX31555,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,1.0
1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3260,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0
,,,,,,,,0.0,,,TOX26823,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,1.0
1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1185,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28864,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28861,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,1.0
0.0,0.0,,0.0,,0.0,,0.0,0.0,,0.0,TOX28854,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3611,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25265,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25469,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3670,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,
0.0,,,,,0.0,0.0,0.0,0.0,,0.0,TOX3665,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25463,CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3183,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,
1.0,0.0,0.0,,1.0,,0.0,0.0,,0.0,0.0,TOX28530,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,
0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12553,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5315,CCN(Cc1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9136,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25883,CN(C)CCCO[C@H]1[C@@H](C(O)CO)O[C@@H]2OC(C)(C)O[C@H]12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26575,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX88,OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX24663,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX21715,COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1234,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O,0.0
0.0,0.0,0.0,,,0.0,,0.0,,,0.0,TOX12572,C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,
0.0,0.0,0.0,,,0.0,,0.0,,,,TOX19336,C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,
0.0,0.0,0.0,,,0.0,,0.0,1.0,,,TOX15180,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,1.0,0.0,TOX621,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,TOX2301,CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX12667,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX2540,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
,,,,,,,,0.0,,,TOX31633,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX740,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24355,c1ccc(CNCc2ccccc2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24702,ON(Cc1ccccc1)Cc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26238,CN(Cc1ccccc1)Cc1ccccc1,
0.0,0.0,1.0,1.0,,1.0,,0.0,0.0,1.0,0.0,TOX1237,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0
0.0,,1.0,,0.0,0.0,,0.0,,1.0,0.0,TOX383,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,
0.0,,,0.0,0.0,0.0,,,,,0.0,TOX3629,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,
0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,TOX1233,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,0.0
1.0,0.0,1.0,0.0,,0.0,0.0,0.0,,,,TOX2814,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX5234,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,
,,,,,,,,0.0,,,TOX23913,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26165,[O-][n+]1cc[n+]([O-])c2ccccc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20726,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5409,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX3385,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25611,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27444,Cc1ccc2c(c1)CCCN2,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22365,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3398,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21423,C=CN1CCCCCC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX240,O=C1CCCCCN1,0.0
0.0,0.0,0.0,,0.0,0.0,,,,,,TOX22086,CCCCCCCCCCCCN1CCCCCC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21426,C1=COCCC1,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,TOX7570,COC1CCC=CO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3749,CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX421,Cl[C@H]1OCCO[C@@H]1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX533,C1COCCO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18824,OC1OCCOC1O,0.0
1.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX2562,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX28801,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX3279,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20651,CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3,
0.0,0.0,0.0,,0.0,0.0,,,,,,TOX22681,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4,
,,,,,,,,0.0,,,TOX31610,CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,0.0
0.0,,0.0,,0.0,,0.0,1.0,,,,TOX29067,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,0.0
0.0,,0.0,,0.0,0.0,,0.0,1.0,1.0,1.0,TOX3586,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,1.0
,,,,,,,,1.0,,,TOX26152,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29274,Cn1cnc2c(=O)nc(N)[nH]c21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26784,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,
0.0,0.0,0.0,,1.0,,0.0,0.0,,1.0,1.0,TOX17712,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX11531,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2439,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25800,COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25438,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25419,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,1.0,TOX25910,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28896,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3481,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27363,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX25744,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25656,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,0.0
0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,,TOX29004,CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3624,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,1.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28757,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26551,NC(=O)C1c2ccccc2CCc2ccccc21,
,,,,,,,,0.0,,,TOX2715,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2544,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20115,Sc1nnc(S)s1,
0.0,0.0,0.0,,,0.0,,0.0,,,0.0,TOX26751,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26701,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28646,C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,
0.0,1.0,1.0,,,0.0,,0.0,0.0,,1.0,TOX3128,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,
0.0,1.0,1.0,,1.0,1.0,,1.0,0.0,,1.0,TOX27347,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,,0.0,TOX24691,CC(C)c1ccc2sc3ccccc3c(=O)c2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX3742,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX2541,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0.0
1.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX22324,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX24196,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,,,,1.0,TOX3224,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20691,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1718,c1ccc(CC2=NCCN2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25223,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6789,CC1COC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20342,CCC1COC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6600,O=C1OCCO1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX76,Nc1nc[nH]n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7131,c1nc[nH]n1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14676,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25101,C[N+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20608,C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2718,CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9250,C=CC1CC2C=CC1C2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX268,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX21680,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28552,CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24858,c1ccc(-c2nnn[nH]2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28658,O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25332,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,
0.0,0.0,0.0,,0.0,0.0,,0.0,,,,TOX3658,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX26310,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX5825,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1.0
,,,,,,,,0.0,,,TOX31402,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,,TOX27759,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,
0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,TOX447,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX310,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX21973,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7502,Cc1cc(=O)nc(C(C)C)[nH]1,0.0
,,,,,,,,0.0,,,TOX31565,CCOc1nc(=O)c(F)c[nH]1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28964,Nc1cc(=O)nc(N)[nH]1,0.0
0.0,,1.0,1.0,1.0,,,0.0,,1.0,1.0,TOX4457,Nc1c2ccccc2nc2ccccc12,
0.0,1.0,1.0,1.0,1.0,,,0.0,0.0,1.0,1.0,TOX1191,Nc1ccc2cc3ccc(N)cc3nc2c1,1.0
0.0,1.0,1.0,1.0,0.0,,,0.0,1.0,1.0,1.0,TOX26274,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,
0.0,,0.0,,,,,1.0,1.0,1.0,1.0,TOX27831,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,1.0
0.0,,,0.0,0.0,,,1.0,,,1.0,TOX29000,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,
0.0,,,0.0,,,,1.0,0.0,,,TOX12278,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,
,,,1.0,,0.0,,,,1.0,0.0,TOX3294,CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,
,1.0,0.0,,,0.0,,,0.0,1.0,1.0,TOX2933,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,
,1.0,0.0,1.0,1.0,1.0,,,0.0,1.0,1.0,TOX2934,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1039,O=NN1CCCCCCC1,0.0
,,,,,,,,0.0,,,TOX26966,N=C(N)NCCN1CCCCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX680,C1CCCNCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28921,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,
,,,,,,,,1.0,,,TOX2783,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2764,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25868,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27822,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,1.0
0.0,0.0,0.0,,1.0,0.0,0.0,,,0.0,0.0,TOX25323,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2926,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1802,C1CCC(C2CCCCC2)CC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX20722,OC1CCC(C2CCCCC2)CC1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14872,Nc1cnn(-c2ccccc2)c(=O)c1Cl,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX4234,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14618,CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,,TOX7527,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,1.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1552,C1CCCCCCCCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7429,OC1CCCCCCCCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26071,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX11566,Cc1cccc(C)c1NC(=O)C1CCCCN1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28353,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX28596,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,
,,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26716,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24226,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0.0
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25103,C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25384,C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,,,TOX22399,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2047,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX28165,COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27243,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27006,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX28951,CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18762,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26397,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX5861,Nc1ccccc1C(=O)OCCc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX26017,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,1.0
0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX27590,O=C(OCCc1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX24288,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX190,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6279,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28901,C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25600,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2982,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,1.0,0.0,TOX12416,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14844,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3999,Nc1nc(N)nc(NC2CC2)n1,0.0
,,,,1.0,1.0,,0.0,0.0,1.0,,TOX2393,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26181,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX25184,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3187,CNC1(c2ccccc2Cl)CCCCC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28673,CN[C@@]1(c2ccccc2Cl)CCCCC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27787,CN[C@]1(c2ccccc2Cl)CCCCC1=O,
0.0,0.0,,,,0.0,0.0,,,,0.0,TOX6268,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,TOX2816,Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,TOX2815,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX760,O=P1(NCCCl)OCCCN1CCCl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28984,O=P1(N(CCCl)CCCl)NC(OO)CCO1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4888,O=P1(N(CCCl)CCCl)NCCCO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27261,CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,1.0
0.0,,,,0.0,0.0,,0.0,1.0,1.0,,TOX12523,O=c1[nH]sc2ccccc12,
,,,,,,,,1.0,,,TOX31598,O=c1[nH]sc2cc(Cl)ccc12,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,
0.0,,0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,TOX782,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5886,CCOC(=O)C1OC1c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1286,c1ccc(C2CO2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX591,CCOC(=O)C1OC1(C)c1ccccc1,
0.0,,,1.0,0.0,,0.0,0.0,1.0,0.0,,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,,TOX3319,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,
0.0,,1.0,1.0,0.0,,0.0,0.0,1.0,,,TOX5226,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4287,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14664,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14665,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,0.0
0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4280,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21613,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21913,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28633,CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,
0.0,,0.0,,,0.0,,1.0,,,1.0,TOX26807,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX253,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21721,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1,1.0
,0.0,1.0,,,0.0,0.0,1.0,0.0,1.0,0.0,TOX4906,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX24503,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3193,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25984,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23892,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0.0
0.0,,,0.0,0.0,0.0,0.0,,,,0.0,TOX23895,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,
0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,TOX25614,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,
0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TOX26322,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,
0.0,0.0,0.0,,,0.0,,0.0,0.0,,,TOX13539,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0
0.0,0.0,0.0,,1.0,0.0,,0.0,1.0,0.0,1.0,TOX13538,C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2732,CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28285,CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX3667,C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX563,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28605,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26326,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0
,,,,,,,,0.0,,,TOX31476,CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25342,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25392,COc1c2c(cc3c1OCO3)CCN(C)C2,0.0
0.0,,0.0,0.0,0.0,,,0.0,,0.0,,TOX27854,CN1CCc2cc3c(cc2C1O)OCO3,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX18808,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7205,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX24731,O=C1NC(=O)c2cccc3cccc1c23,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25655,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20129,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3194,Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,0.0
0.0,,0.0,1.0,0.0,,,,,1.0,,TOX20599,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,
0.0,,0.0,1.0,,0.0,,,,1.0,,TOX3582,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26190,Nc1ncnc(Nc2ccccc2)n1,
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,,0.0,0.0,TOX28952,Nc1ncnc(Nc2ccc(Cl)cc2)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20459,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20436,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6293,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,1.0
0.0,,1.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX5209,O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27454,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14540,CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10955,CC12CCC(CC1=O)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4721,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,0.0
,,,,,,,,0.0,,,TOX3480,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.0
,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,0.0
0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX14528,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28642,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,TOX3642,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,
0.0,0.0,1.0,0.0,,0.0,,0.0,,0.0,0.0,TOX28851,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1,
0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,1.0,TOX28852,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3349,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26325,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI,
,,,,,,,,0.0,,,TOX28784,CN1CCCN=C1/C=C/c1cccs1,1.0
,,,,,,,,0.0,,,TOX25575,Cc1ccsc1/C=C/C1=NCCCN1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25171,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28965,Nc1c[n+](N2CCOCC2)no1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7921,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6967,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0
,,,,,,,,0.0,,,TOX31396,C1CN2CCC1CC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25658,CC(=O)OC1CN2CCC1CC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27417,CC1=C(O)C(=O)CO1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21517,CC1=C(O)C(=O)C(C)O1,0.0
0.0,,,1.0,1.0,,0.0,1.0,,0.0,0.0,TOX25831,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,
,,,,,,,,0.0,,,TOX31578,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26024,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX3669,Clc1ccccc1CN1CCc2sccc2C1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX21247,O=C(CC(=O)c1ccccc1)c1ccccc1,1.0
0.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,TOX24829,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX18694,O=C1Nc2ccccc2C1=O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX29287,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,
0.0,,0.0,,,,,,1.0,1.0,1.0,TOX1247,N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,1.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1246,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,TOX24982,CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX4885,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26912,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,0.0
,,,,,,,,0.0,,,TOX31639,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX841,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24328,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,
0.0,0.0,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0
,,,,,,,,0.0,,,TOX31536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,0.0
,,,,,,,,0.0,,,TOX31452,Cc1onc(-c2ccccc2)c1C(=O)Cl,0.0
0.0,,0.0,,,,0.0,0.0,0.0,1.0,0.0,TOX453,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1O[C@@H]41,
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,1.0,0.0,TOX561,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX4523,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0
1.0,1.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX14113,C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX3519,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX3277,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28935,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,
,,,,,,,,0.0,,,TOX31517,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25878,O=C(O)c1cc(=O)c2ccccc2o1,
,,,,,,,,0.0,,,TOX31634,Cc1coc2ccccc2c1=O,0.0
0.0,1.0,0.0,1.0,,,1.0,0.0,0.0,,1.0,TOX25701,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,1.0
,,,,,,,,0.0,,,TOX31444,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21,1.0
0.0,0.0,,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,TOX22220,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,0.0
0.0,0.0,0.0,1.0,1.0,1.0,,0.0,0.0,1.0,0.0,TOX12390,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,1.0
0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2858,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,0.0
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2857,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,1.0,0.0,TOX2938,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,1.0,0.0,TOX28566,C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX820,Cn1cc[nH]c1=S,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2736,CCOC(=O)n1ccn(C)c1=S,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,1.0,0.0,TOX825,COc1cc2c(cc1N)oc1ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1993,c1ccc2c(c1)oc1ccccc12,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX28706,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.0
,,,,,,,,0.0,,,TOX31430,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O,1.0
0.0,0.0,,,,,0.0,0.0,0.0,,0.0,TOX17498,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,1.0
0.0,,0.0,,,0.0,,,,1.0,,TOX15708,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,1.0
0.0,,0.0,,,0.0,0.0,,,1.0,,TOX3810,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,1.0
,0.0,1.0,,1.0,0.0,,1.0,,,,TOX4501,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,
0.0,,1.0,,,0.0,,,,,,TOX26237,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2659,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,
0.0,0.0,,,,0.0,,,,,1.0,TOX23897,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28918,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28503,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14864,CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14614,COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3059,Nc1nc(=O)[nH]cc1F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24456,Nc1cc[nH]c(=O)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX21097,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,
0.0,0.0,1.0,,,0.0,0.0,,,0.0,0.0,TOX26213,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28725,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,0.0
,,,,,,,,0.0,,,TOX31630,O=C(O)c1ccc(OCCN2CCCCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26273,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX141,c1ccc2occc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27121,O=Cc1cc2ccccc2o1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3736,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28749,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24925,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24380,O=C(C(=O)c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1774,c1cc2c3c(cccc3c1)CC2,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX960,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1777,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,0.0
1.0,,0.0,0.0,,0.0,0.0,,0.0,1.0,,TOX26892,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25749,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX2571,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2603,Nc1cc(-c2ccncc2)c[nH]c1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3324,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21719,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21646,CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1,0.0
0.0,0.0,,,,0.0,0.0,1.0,0.0,,0.0,TOX3030,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,0.0
0.0,0.0,0.0,,,0.0,0.0,1.0,,,0.0,TOX2692,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,
,,,,,,,,0.0,,,TOX31483,COc1cc2nc(Cl)nc(N)c2cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26232,CCc1ncnc2cc(OC)c(OC)cc12,
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX21506,Oc1ccc(Cl)cc1C1CCCC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2734,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17272,Nc1c2c(nc3ccccc13)CCCC2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25158,Nc1c2c(nc3ccccc13)CCCC2O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3718,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX2555,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,,0.0,TOX2998,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,
,,,,,,,,0.0,,,TOX31486,CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24908,CC1(C)C(O)C(C)(C)C1O,0.0
,,,,,,,,0.0,,,TOX31514,O=C(O)C1CCC1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25099,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX113,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX4104,c1ccc2c(c1)-c1cccc3cccc-2c13,0.0
0.0,,1.0,,1.0,,,0.0,,,,TOX29116,Nc1ccc2c3c(cccc13)-c1ccccc1-2,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26552,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28917,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2364,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0
1.0,1.0,,,1.0,1.0,0.0,0.0,,,0.0,TOX28899,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25195,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0.0
,,,,,,,,0.0,,,TOX31456,O=C1Cc2cc(Cl)ccc2N1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25193,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28985,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,0.0
1.0,0.0,1.0,,1.0,1.0,0.0,1.0,0.0,1.0,0.0,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1,1.0
0.0,0.0,1.0,1.0,1.0,,1.0,0.0,1.0,,1.0,TOX510,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,1.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX17612,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,0.0
0.0,,0.0,,,0.0,,0.0,,,1.0,TOX21268,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5508,O=C(O)CCCCC1CCSS1,1.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26541,NC(=O)CCCCC1CCSS1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27549,CCOC(=O)CC1(C)OCC(C)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7284,C1COCO1,0.0
0.0,0.0,1.0,1.0,,0.0,,0.0,,0.0,0.0,TOX28533,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,1.0
,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26428,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,0.0
0.0,,0.0,0.0,,0.0,,0.0,,,1.0,TOX26707,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,,TOX25902,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2647,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25114,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7844,C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27456,O=C1OC(=O)C2C3C=CC(C3)C12,0.0
0.0,0.0,,,,0.0,0.0,,,0.0,0.0,TOX26577,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,
0.0,,,1.0,,,,,1.0,1.0,,TOX18888,CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25202,CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N,0.0
0.0,,,,,0.0,,0.0,0.0,,1.0,TOX26445,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25208,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25767,CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,0.0
0.0,,,,0.0,0.0,,1.0,,,0.0,TOX3693,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25653,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX5178,N=C(Nc1ccccc1)Nc1ccccc1,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6606,Cc1ccccc1NC(=N)Nc1ccccc1C,0.0
,,,,,,,,0.0,,,TOX25484,CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25479,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6147,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX25326,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4154,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0
0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX3752,CC(c1cc2ccccc2s1)N(O)C(N)=O,0.0
,,,,,,,,0.0,,,TOX31481,CC(=O)c1cc2ccccc2s1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7049,C=C1CCC2CC1C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21184,C=C1CC[C@H]2C[C@@H]1C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,TOX24239,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25679,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1315,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX410,c1ccc2c(c1)Oc1ccccc1O2,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2326,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25929,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3419,CC1OC(C)OC(C)O1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1925,C1OCOCO1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,1.0,TOX3411,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,,1.0,TOX24528,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,0.0
,,,,,,,,0.0,,,TOX25958,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29263,O=C1c2ccccc2-c2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20234,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX142,Nc1nc(N)nc(-c2ccccc2)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26107,COc1cc(C(=S)N2CCOCC2)ccc1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26195,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX14095,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27844,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28592,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26688,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24215,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,1.0
1.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24205,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13058,Nn1cnnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5367,Nc1nnc(N)[nH]1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX1337,c1ccc2[nH]c(-c3cscn3)nc2c1,0.0
0.0,,1.0,,1.0,0.0,0.0,1.0,,,1.0,TOX26852,CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,
0.0,0.0,0.0,,0.0,0.0,,,,1.0,0.0,TOX26354,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26674,CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28970,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29335,Cn1cnc2ncnc(N)c21,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29365,COc1nc(N)nc2nc[nH]c12,0.0
,,,,,,,,0.0,,,TOX31409,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24554,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,0.0
0.0,,0.0,,1.0,1.0,,0.0,1.0,1.0,,TOX27939,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26638,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26654,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3587,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28520,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2753,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX1131,c1ccc(Nc2ccc3ccccc3c2)cc1,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24787,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX223,CC1CC(=O)O1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3395,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25443,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2576,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2584,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25453,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2588,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX822,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,TOX24137,CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25814,CI.CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,
,,,,,,,,0.0,,,TOX31559,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,0.0
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,TOX27518,c1ccc([C@H]2CN3CCSC3=N2)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26678,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25526,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13401,O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX7802,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3269,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3255,COc1ccccc1OCC1CNC(=O)O1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,TOX3262,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28697,c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX17539,O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,,TOX560,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26282,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,0.0
,,,,,,,,,,,TOX31453,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX604,C1CC2OC2CC1C1CO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22097,CC1OC1C1CCC2(C)OC2C1,0.0
0.0,,1.0,0.0,0.0,,,1.0,0.0,1.0,0.0,TOX25645,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,
0.0,,1.0,0.0,0.0,,,1.0,,1.0,1.0,TOX28668,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,,TOX28618,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,TOX3605,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27709,CC1CCC(=O)C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27660,CC1CC(C)C(=O)C1=O,0.0
,,,,,,,,0.0,,,TOX31446,CCC(=O)N(c1ccccc1)C1CCNCC1,0.0
,,,,,,,,,,,TOX31554,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,1.0
,,,,,,,,0.0,,,TOX31449,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX9869,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.0
0.0,0.0,0.0,1.0,0.0,0.0,,0.0,1.0,,0.0,TOX4624,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,1.0,TOX24872,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,1.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6706,c1ccc(OCCOc2ccccc2)cc1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24690,Cc1cccc(OCCOc2cccc(C)c2)c1,0.0
0.0,,0.0,,,1.0,,0.0,,1.0,,TOX28117,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,
0.0,,0.0,,,,,0.0,1.0,1.0,,TOX267,ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H](CC(Cl)[C@@H]3Cl)C1(Cl)C2(Cl)Cl,1.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,,TOX25886,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0.0
1.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25442,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13564,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2[C@H](O)C1,0.0
0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,,0.0,TOX14089,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,1.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1170,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.0
,,,,,,,,0.0,,,TOX26474,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,0.0
0.0,0.0,,,,0.0,,0.0,0.0,1.0,,TOX14497,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1.0
0.0,0.0,,1.0,,0.0,,0.0,,,,TOX14674,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1396,CN1C(=O)OC(C)(C)C1=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX478,CC1(C)OC(=O)NC1=O,0.0
,,,,,,,,0.0,,,TOX3148,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3153,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12577,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX26812,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX627,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28527,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,
0.0,,,1.0,,0.0,,0.0,,1.0,1.0,TOX3492,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,
0.0,,,1.0,,,,0.0,,1.0,1.0,TOX26363,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,
,,,,,,,,0.0,,,TOX26641,C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.0
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26890,CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX1235,CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX22369,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,1.0
0.0,,,0.0,0.0,0.0,,0.0,,1.0,,TOX26453,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,
0.0,,0.0,1.0,1.0,0.0,,0.0,0.0,1.0,,TOX27357,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26180,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26176,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,
0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX24758,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0.0
0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,0.0,,TOX636,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,
,,,,,,,,0.0,,,TOX31546,O=c1[nH]c2ccccc2c(=O)n1CCCl,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26100,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,0.0
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX2174,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0.0
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,,TOX20279,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,
0.0,1.0,,,,1.0,,1.0,1.0,1.0,,TOX1409,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,
0.0,,,,,1.0,1.0,,1.0,1.0,,TOX22500,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,1.0
0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0.0
0.0,1.0,0.0,0.0,,1.0,,0.0,0.0,1.0,1.0,TOX27821,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28828,c1ccc(CN2CCNCC2)cc1,0.0
,,,,,,,,0.0,,,TOX25407,COc1ccc(CN2CCNCC2)c(OC)c1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX930,CN1CCC[C@H]1c1cccnc1,0.0
,,,,,,,,0.0,,,TOX26351,CN1CCC[C@@H]1c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX541,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.0
,,,,,,,,0.0,,,TOX24299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,0.0
0.0,,,0.0,0.0,,,1.0,,1.0,1.0,TOX342,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,
0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,0.0,TOX4845,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1.0
0.0,0.0,1.0,1.0,,0.0,,0.0,,,,TOX18877,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,
0.0,0.0,1.0,,,0.0,0.0,0.0,,1.0,,TOX24544,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24762,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4880,C1CCC2OC2C1,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX3353,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,,0.0,TOX28638,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX7116,C[Si](Cl)(c1ccccc1)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6494,Cl[Si](Cl)(c1ccccc1)c1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25145,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26486,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,0.0
,,,,,,,,0.0,,,TOX31604,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,
0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3554,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX22065,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX40,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C4C=C[C@H]3C4)C1(Cl)C2(Cl)Cl,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25373,CCCCc1cc2ccccc2c(OCCN(C)C)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27644,c1ccc2cnccc2c1,
1.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,TOX25375,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,
1.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX27434,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12532,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12645,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26777,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX26061,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,
,,,,,,,,0.0,,,TOX3102,CCC1(c2ccccc2)CCC(=O)NC1=O,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2589,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.0
0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14598,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12392,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX669,CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25572,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25803,COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX23896,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27092,CC/C=C\CC1=C(C)CCC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9331,CCCCCC1=CCCC1=O,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4662,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3600,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28752,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25217,FC(F)(F)c1ccccc1-n1ccnc1,0.0
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX28754,C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX58,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX948,O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1,1.0
1.0,,1.0,,,0.0,0.0,1.0,0.0,,0.0,TOX28576,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26157,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28572,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+],
,,,,,,,,0.0,,,TOX31390,COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,1.0,TOX28571,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,1.0,TOX3035,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14382,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,TOX2253,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,1.0
,,,,,,,,0.0,,,TOX31620,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,1.0
1.0,1.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,TOX1217,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1.0
,,,,,,,,0.0,,,TOX31560,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,
,,,,,,,,,,,TOX1729,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,TOX14609,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,1.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24517,Cc1cc(N)n(-c2ccccc2)n1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX26123,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28684,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,
0.0,0.0,0.0,1.0,0.0,0.0,,,1.0,,,TOX688,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7191,C1=CCC=C1,0.0
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX4554,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4555,[O-][N+](=Nc1ccccc1)c1ccccc1,1.0
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28963,c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,0.0
0.0,0.0,1.0,,,0.0,,0.0,0.0,,0.0,TOX27257,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,,TOX26690,CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14601,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26693,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27754,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0.0
1.0,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,0.0,TOX3316,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25581,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7159,O=C1CCCCCO1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27551,CCCCC1CCCCC(=O)O1,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX12474,CC1CCCCC1NC(=O)Nc1ccccc1,0.0
0.0,0.0,,,,0.0,0.0,0.0,0.0,,0.0,TOX26426,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TOX25109,CNCCC=C1c2ccccc2CCc2ccccc21,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX13187,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5018,C1CCC(NC2CCCCC2)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24727,CN(C1CCCCC1)C1CCCCC1,0.0
1.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX28778,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3497,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.0
,,,,,,,,0.0,,,TOX31642,Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25623,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0
,,,,,,,,0.0,,,TOX31504,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,
,,,,,,,,0.0,,,TOX2854,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,0.0
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26226,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0
,,,,,,,,0.0,,,TOX25343,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26736,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28880,CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13989,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4538,O=C1c2c(O)cccc2Cc2cccc(O)c21,0.0
,0.0,,,1.0,,0.0,0.0,0.0,1.0,0.0,TOX29391,O=C1c2ccccc2Cc2ccccc21,0.0
,,,,,,,,0.0,,,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28848,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,0.0
0.0,0.0,,,,0.0,,0.0,0.0,1.0,0.0,TOX20363,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25676,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26015,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,0.0
,,,,,,,,0.0,,,TOX25777,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1,
,,,,,,,,0.0,,,TOX26158,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,
0.0,,1.0,,0.0,0.0,,1.0,0.0,,,TOX12600,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,1.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,,TOX21827,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25292,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26258,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX2382,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,1.0
,,,,,,,,1.0,,,TOX31629,C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28713,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2,
,,,,,,,,0.0,,,TOX25996,Cc1ccc(C(C)C)cc2c(C)ccc1-2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28710,CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28709,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,TOX28711,O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0.0
0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,,TOX28712,O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX6139,S=C(Nc1ccccc1)Nc1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX26197,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,
0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,TOX10432,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,TOX116,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX4077,C1CSCCS1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,TOX27683,CC1(O)CSC(C)(O)CS1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26246,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26915,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26247,C/C(=N\Cc1ccccc1)c1ccccc1O,
,,,,,,,,0.0,,,TOX26174,Oc1ccccc1C=NCc1ccccc1,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26712,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2640,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0
0.0,1.0,1.0,,,,1.0,0.0,1.0,,1.0,TOX139,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,1.0
0.0,1.0,1.0,0.0,0.0,,1.0,0.0,1.0,,1.0,TOX29297,Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25227,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,0.0
0.0,0.0,0.0,1.0,0.0,,0.0,0.0,,,,TOX2598,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3460,CN1C(=O)CC(c2ccccc2)C1=O,0.0
,,,,,,,,0.0,,,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,
0.0,0.0,,,0.0,0.0,,,,1.0,,TOX12348,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,
,,,,,,,,0.0,,,TOX28928,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25551,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0
1.0,1.0,,,1.0,1.0,,0.0,,,1.0,TOX26922,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,0.0
1.0,1.0,,,1.0,1.0,,0.0,,1.0,,TOX26788,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,
0.0,0.0,1.0,1.0,,,0.0,0.0,0.0,1.0,1.0,TOX3296,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,1.0
0.0,,1.0,,,0.0,0.0,0.0,0.0,1.0,1.0,TOX28654,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,1.0
0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.0
,,,,,,,,0.0,,,TOX3620,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2821,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,TOX25616,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27032,CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9353,CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@@H](CC[C@H]3C)C2(C)C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27037,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12424,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX14877,Cc1cc(C)nc(Nc2ccccc2)n1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX22121,CC#Cc1cc(C)nc(Nc2ccccc2)n1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3064,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28700,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27811,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX25467,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28732,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26670,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0
0.0,,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28587,Cc1cccc(Cc2c[nH]cn2)c1C,0.0
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25691,Cc1cccc(C(C)c2c[nH]cn2)c1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6053,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,TOX25824,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20739,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX2624,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20736,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2,1.0
0.0,,0.0,,0.0,,1.0,,1.0,0.0,1.0,TOX21141,CO[C@H]1[C@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2,1.0
0.0,0.0,0.0,,,0.0,,,0.0,,,TOX3656,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3265,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7037,O=S1(=O)CCCC1,0.0
0.0,,,,,1.0,1.0,1.0,1.0,,,TOX21461,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.0
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX2851,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,0.0
0.0,0.0,0.0,,,0.0,,0.0,,1.0,,TOX28903,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX3892,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25888,CC(=O)NC1CCSC1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28661,O=C(O)CSCC(=O)NC1CCSC1=O,0.0
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,TOX2940,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.0
,,,,,,,,0.0,,,TOX31533,COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX671,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,1.0
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX673,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2800,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2914,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26500,O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1,
0.0,0.0,0.0,,1.0,,0.0,0.0,,0.0,0.0,TOX26122,O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX540,O=C(Oc1ccccc1)Oc1ccccc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26405,COc1ccccc1OC(=O)Oc1ccccc1OC,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX5070,CC1=CC(C)(C)Nc2ccccc21,0.0
0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,TOX582,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,,TOX27871,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX6241,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25530,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0
,,,,,,,,0.0,,,TOX31435,C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24915,CC1COc2ccccc2N1,0.0
0.0,0.0,1.0,,0.0,,,1.0,0.0,0.0,1.0,TOX9572,CC1COc2ccccc2N1C(=O)C(Cl)Cl,1.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX24000,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,0.0
0.0,0.0,,,0.0,0.0,,0.0,,,,TOX25791,CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,
,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,1.0,0.0,TOX27695,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26128,N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,
0.0,0.0,,0.0,0.0,,,0.0,,1.0,,TOX4110,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,,,0.0,,1.0,,TOX17555,CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26126,CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX2724,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0.0
,,,,,,,,0.0,,,TOX2725,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0
0.0,0.0,,,0.0,0.0,,,0.0,,0.0,TOX25181,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25183,Cc1ccc(=O)n(-c2ccccc2)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25188,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.0
1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX567,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.0
1.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25985,CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,0.0
,,,,,,,,0.0,,,TOX25987,CN1CC(=O)NC1=N,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX25980,C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,
,,,,,,,,0.0,,,TOX25983,O=c1[nH]cnc2nc[nH]c12,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24585,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1,0.0
,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX745,Cn1c(N)nc2c3cccnc3ccc21,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22352,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,
0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX22356,c1ccc(CCCc2ccccn2)cc1,0.0
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX290,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,
0.0,0.0,1.0,,,0.0,,0.0,0.0,1.0,1.0,TOX5538,S=C1NC=NC2N=CNC12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26750,CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,
1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5536,S=c1[nH]c2ccccc2[nH]1,0.0
,,,,,,,,0.0,,,TOX31492,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,1.0
,,,,,,,,0.0,,,TOX31490,[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1,0.0
,,,,,,,,0.0,,,TOX31494,CN1N=C(C(N)=O)CCC1=O,0.0
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,,,TOX26754,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C,
,,,,,,,,0.0,,,TOX26755,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,
,,,,,,,,0.0,,,TOX26159,O=C(NCN1CCOCC1)c1cnccn1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26150,Cc1cccc(C)c1NC(=O)CN1CCCC1,0.0
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX26151,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0.0
0.0,0.0,1.0,,,0.0,0.0,0.0,,1.0,,TOX26156,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26154,O=C(/C=C/c1cccc(F)c1)NC1CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26155,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26759,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,
0.0,,0.0,,,,,,,,,TOX27353,CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,
0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,TOX3764,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3584,C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX28548,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25519,CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25513,CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25514,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,1.0
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,,,0.0,TOX12359,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12355,CC1(C)CON(Cc2ccccc2Cl)C1=O,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25770,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1721,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0
,,,,,,,,0.0,,,TOX2635,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.0
,,,,,,,,0.0,,,TOX2981,CCOc1c(N2CCOCC2)cnn(C)c1=O,0.0
1.0,0.0,0.0,,,0.0,,0.0,,0.0,0.0,TOX2630,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,
0.0,,0.0,,,0.0,,,1.0,,0.0,TOX24971,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27055,CC1=CCCC(C)(C)C12CCC(C)O2,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27050,C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,0.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,TOX27052,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,1.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,TOX1181,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,1.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX24029,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7581,C1=CCCC=CCCC=CCC1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7584,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26321,C=CCN1CCc2nc(N)sc2CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26099,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26093,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,0.0
0.0,0.0,1.0,1.0,,0.0,,1.0,,1.0,,TOX26092,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,1.0
0.0,0.0,0.0,1.0,,0.0,,,0.0,,0.0,TOX26091,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26090,c1cc2c(c(N3CCNCC3)c1)OCCO2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26097,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,
,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26094,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX3005,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21302,C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,0.0
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX25967,O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25969,CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])C[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4C(C(=O)[O-])O[C@@H](OC5[C@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3C)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O,
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX21047,CC(C)Cn1cnc2c(N)nc3ccccc3c21,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX21046,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21,0.0
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24568,O=C1CCCCCCCCCCC(=O)OCCO1,0.0
0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,TOX2629,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7200,c1cc(-c2ccncc2)ccn1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2524,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28682,COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28683,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28685,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28689,O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,
0.0,,0.0,,,,,,,1.0,,TOX14566,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1,
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX22080,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,,TOX22083,CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,1.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26795,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,
0.0,,0.0,,,,,,,,,TOX26792,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,
,,,,,,,,0.0,,,TOX26799,O=c1cc(O)c(Cl)c[nH]1,0.0
0.0,,0.0,,,0.0,,0.0,0.0,1.0,,TOX4276,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,1.0
0.0,,1.0,,,0.0,,0.0,1.0,1.0,,TOX5513,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,
0.0,,,0.0,,,0.0,0.0,1.0,1.0,,TOX21681,O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,
0.0,0.0,,,0.0,0.0,,0.0,,,0.0,TOX26177,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26179,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX469,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,
0.0,0.0,0.0,,0.0,,0.0,0.0,,,,TOX10707,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1,
0.0,,0.0,,0.0,0.0,0.0,,1.0,,,TOX29377,O=C1C=CC(=O)N1,0.0
1.0,1.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3748,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3743,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1,
0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,TOX3746,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1.0
,0.0,,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX13390,COc1cc(/C=C/c2ccccc2)oc(=O)c1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25570,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,1.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX25573,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25574,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12622,Cc1cc(=O)[nH]o1,0.0
0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,0.0,TOX2432,c1ccc2c(c1)ccc1c3ccccc3ccc21,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25795,C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25796,CCCN1CCC[C@@H](c2cccc(O)c2)C1,
0.0,0.0,1.0,,,0.0,,0.0,0.0,,0.0,TOX25798,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,0.0
,,,,,,,,0.0,,,TOX2657,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2658,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24223,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,
,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX24221,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.0
0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX7633,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX4159,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,1.0
0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,,TOX28567,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,
0.0,1.0,1.0,,0.0,,1.0,1.0,1.0,,1.0,TOX26307,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1.0
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26305,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3195,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26130,CNc1c2c(nn1C)CCCC2,0.0
,,,,,,,,0.0,,,TOX26563,c1ccc(CNCCNCc2ccccc2)cc1,0.0
,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX5969,C1COC1,0.0
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX21494,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2785,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25496,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25493,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0.0
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,,,TOX25490,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,,0.0,TOX25498,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1685,CC1=CC(=O)CC(C)(C)C1=O,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3427,NC1=NC(=O)C(c2ccccc2)O1,0.0
0.0,0.0,0.0,,,0.0,,0.0,,,,TOX3425,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7222,CC1=CCC(=C(C)C)CC1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25948,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,,TOX25943,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,
0.0,0.0,,,,0.0,,1.0,,0.0,,TOX25944,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25945,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX20222,COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25639,O=C(O)c1ccc(OCCn2ccnc2)cc1,
0.0,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,,TOX25631,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX28969,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1,
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX25637,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,TOX25635,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1.0
,,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX5534,Cc1coc2c1CCC(C)C2,0.0
0.0,,,,,0.0,,0.0,,,1.0,TOX26880,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4,
,,,,,,,,0.0,,,TOX31499,O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27799,CC1NCCOC1c1ccccc1,0.0
0.0,,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX27797,O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,
0.0,,,,1.0,,,,0.0,,,TOX27796,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,
,,,,,,,,0.0,,,TOX27794,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,1.0
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21663,O=C(C=Cc1ccccc1)OCc1ccccc1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27576,CN1C(=O)CC[C@H]1c1cccnc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26115,CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-],
0.0,0.0,1.0,1.0,,0.0,,0.0,,,1.0,TOX26112,O=C1C(=O)c2ncccc2-c2cccnc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26110,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26118,Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28561,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28563,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,1.0
0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,TOX28565,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX12549,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25557,CN1[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25556,CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0
0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,,1.0,TOX12398,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25552,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25550,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,
,,,,,,,,0.0,,,TOX26550,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,0.0
0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX9868,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2674,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX2678,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2679,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24208,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O,0.0
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,,0.0,TOX24201,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,TOX24203,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,1.0
0.0,,,,,,,,0.0,,,TOX24204,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX24206,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX28986,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28983,CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2,
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX17541,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1.0
0.0,0.0,1.0,1.0,,0.0,0.0,0.0,,1.0,,TOX1327,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,
0.0,0.0,0.0,,,0.0,,0.0,,0.0,1.0,TOX26361,CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29805,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,
0.0,0.0,,,,0.0,,,0.0,,1.0,TOX28659,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,
0.0,,,,,,,,,1.0,,TOX1114,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26584,O=c1[nH]c(=O)c2ccccc2o1,0.0
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26589,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C,1.0
0.0,0.0,1.0,,1.0,1.0,0.0,1.0,0.0,1.0,1.0,TOX1118,Nc1ccc(N=Nc2ccccc2)c(N)n1,1.0
,,,,,,,,0.0,,,TOX25433,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,0.0
0.0,,0.0,,0.0,0.0,,0.0,1.0,1.0,,TOX7793,O=C1c2ccccc2C(=O)N1SC1CCCCC1,0.0
0.0,0.0,,,1.0,1.0,,0.0,1.0,1.0,0.0,TOX2315,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1660,ClC1=C(Cl)C1(Cl)Cl,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24696,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28608,CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25927,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0.0
0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX25924,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,
,,,,,,,,1.0,,,TOX25922,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28989,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28394,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX902,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0.0
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX20208,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,1.0
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,TOX25615,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6115,c1ccc2c(c1)CCNC2,0.0
1.0,0.0,,,0.0,,0.0,0.0,,0.0,1.0,TOX27776,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27779,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX8030,CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,0.0
,,,,,,,,0.0,,,TOX31437,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,0.0
,,,,,,,,0.0,,,TOX31436,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0.0
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,TOX26743,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,1.0
,,,,,,,,0.0,,,TOX31433,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1,1.0
,,,,,,,,0.0,,,TOX31432,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,0.0
,,,,,,,,0.0,,,TOX31438,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,0.0
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX26740,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX11290,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,0.0
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26212,CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,