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tox21.csv
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tox21.csv
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NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles
0,0,1,,,0,0,1,0,0,0,0,TOX3021,CCOc1ccc2nc(S(N)(=O)=O)sc2c1
0,0,0,0,0,0,0,,0,,0,0,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O
,,,,,,,0,,0,,,TOX3024,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,TOX3027,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
0,0,,0,0,0,0,0,0,0,,0,TOX3028,CC(O)(P(=O)(O)O)P(=O)(O)O
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,TOX6619,O=S(=O)(Cl)c1ccccc1
0,,0,,1,,,1,0,1,0,1,TOX25232,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
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,,,TOX22517,CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
0,0,0,,0,0,0,,0,,,0,TOX25236,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
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
0,0,0,0,0,0,0,0,0,0,0,0,TOX6612,CC(C)COC(=O)C(C)C
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,,1,0,0,0,,TOX15748,Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2
0,0,0,0,0,0,1,0,0,0,0,0,TOX14833,O=C([O-])Cc1cccc2ccccc12
0,0,0,,0,,,,,0,,,TOX26529,CCCCCCCCCCOCC(O)CN
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0,0,,0,,,0,,0,0,0,0,TOX26525,COc1cc(O)cc(O)c1
,,,,,,,0,,0,,,TOX26526,CCOC(=O)c1cccnc1
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0,0,0,0,,0,0,0,0,0,0,0,TOX26523,O=C(O)[C@H](O)c1ccccc1
0,0,1,,1,0,,1,1,0,,0,TOX4460,Nc1ccc(/N=N/c2ccccc2)cc1
0,0,1,,0,0,0,,0,,,,TOX22631,CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
0,0,0,0,0,0,0,0,0,0,,0,TOX22632,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
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,TOX1883,C#CCO
0,0,0,0,0,0,0,0,0,0,,0,TOX4463,Nc1ccccc1S(=O)(=O)O
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,TOX1886,CC(C)(C)CC(C)(C)N
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,TOX1888,CCCC(C)=O
0,0,1,0,0,0,0,0,0,0,0,0,TOX4465,Nc1nc2ccccc2[nH]1
0,,1,,,0,,1,0,0,1,1,TOX1106,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX161,c1ccc(-c2ccccc2)cc1
0,0,1,0,0,,0,0,0,0,,0,TOX22180,CNC(=O)Nc1ccc(Cl)c(Cl)c1
0,0,0,0,,0,0,0,0,0,,0,TOX22181,CC(=O)Nc1ccc(C)c(Cl)c1
0,0,0,0,0,0,0,0,0,1,0,0,TOX22187,CCCCNC(=S)NCCCC
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,TOX22189,CC(C)N(c1ccccc1)C(C)C
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,TOX7877,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
0,0,0,,0,0,0,0,0,1,0,0,TOX7875,CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
0,0,0,0,0,0,0,1,0,0,0,0,TOX7870,CCCCCCCCCCC=CC1CC(=O)OC1=O
0,0,,0,0,,,0,0,,1,,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,TOX4112,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
0,0,0,1,,0,0,0,0,0,0,0,TOX4113,CCOP(=S)(CC)Sc1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX27698,CC/C=C\CCCCO
,0,1,,1,0,0,1,1,0,1,0,TOX27695,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
0,0,1,0,0,0,,,0,0,,,TOX27694,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,TOX10138,CC(=O)CCC(C)=O
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,TOX21728,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
0,0,,0,0,0,0,1,0,0,,0,TOX21721,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1
0,0,0,,,0,0,1,0,0,,0,TOX21726,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
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,TOX24002,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
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,TOX27070,Cc1nc(C)c(C)nc1C
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,TOX27075,Cc1cnc(C)c(C)n1
0,0,0,0,,0,0,0,0,0,0,0,TOX27074,CC(C)COC(=O)c1ccccc1
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,TOX19719,O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
0,0,1,0,,0,0,1,0,0,1,,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1
0,0,1,,0,0,0,0,0,0,,0,TOX24915,CC1COc2ccccc2N1
0,0,0,0,0,0,0,0,0,0,,0,TOX24914,O=C(O)c1cc(Cl)cc(Cl)c1O
0,,0,,,,,,0,,,,TOX24913,CCCCCCCCCCCC(=O)NCCCN(C)C
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,TOX956,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
0,0,0,0,0,0,0,0,0,0,0,1,TOX24919,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
0,0,1,0,0,0,0,0,0,0,,0,TOX24918,C=CCOc1c(Br)cc(Br)cc1Br
0,0,0,0,0,0,0,,0,0,0,0,TOX9739,F[B-](F)(F)F.[H+]
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
0,0,1,,1,0,0,1,0,0,,0,TOX6050,C(=C/c1ccccc1)\c1ccccc1
0,0,,,,0,0,0,0,0,,0,TOX5649,Cc1ccc2c(ccc3ccccc32)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX2968,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
0,0,0,0,1,1,0,,0,0,0,1,TOX2967,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
0,0,1,,,0,0,1,0,,,0,TOX2614,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
0,0,0,0,0,0,0,0,0,0,0,0,TOX2617,COC(=O)C1=CCCN(C)C1
,,,,,,,0,,0,,,TOX2611,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
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,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
0,0,0,0,0,0,0,,0,,0,0,TOX2612,CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
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,TOX1708,O=C([O-])c1ccccc1O
0,0,0,0,0,0,0,0,0,0,0,0,TOX1709,NC(=O)c1ccccc1
,,,,,,,0,,0,,,TOX25756,CCN1CCc2nc(N)oc2CC1
0,0,0,,,0,0,,0,,,0,TOX25757,CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
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,TOX25755,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
0,0,0,0,0,0,,0,0,0,,0,TOX25752,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
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,,1,0,0,0,0,TOX25750,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
0,0,1,0,1,1,0,1,0,,1,0,TOX958,Nc1ccc([N+](=O)[O-])cc1N
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,TOX4786,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
0,,1,,0,0,,1,0,0,1,0,TOX18317,Oc1nc(Cl)c(Cl)cc1Cl
0,0,0,0,0,0,0,1,0,0,0,0,TOX5391,C/C=C/C=C/C=O
1,,0,,,0,,1,0,0,,0,TOX4781,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
0,0,0,0,0,1,0,0,0,0,0,0,TOX5395,C[Si](C)(C)N[Si](C)(C)C
0,0,0,0,0,0,0,,0,0,0,0,TOX4783,C=CC(=O)OCCCl
0,0,0,1,0,0,,1,0,0,,0,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C
0,0,0,0,0,0,0,,0,0,0,0,TOX25538,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
0,0,,0,0,0,0,0,0,0,0,0,TOX12375,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
0,0,0,,,,,1,,0,,,TOX12372,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
0,0,0,0,0,0,0,0,0,0,0,0,TOX25533,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
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
0,0,0,0,0,0,0,0,0,0,0,0,TOX25531,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
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,TOX25537,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O
1,0,0,,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
0,0,0,,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,,0,0,0,0,0,0,0,TOX28632,O=C(O)/C=C(\CC(=O)O)C(=O)O
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,,,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
0,0,0,,,0,,1,0,,,1,TOX14792,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
,,,,,,,0,,0,,,TOX28636,CNCC(=O)c1ccc(O)c(O)c1
0,0,0,,0,0,0,0,0,1,0,0,TOX24394,CC(C)(C)C1CCC(=O)CC1
0,0,0,0,0,0,0,0,0,0,0,0,TOX3568,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)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,,TOX28634,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
0,0,0,0,0,0,0,,0,,0,0,TOX3565,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
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,TOX7019,CCCCCCCCCCCCCC(=O)OC
,,,,,,,0,,0,,,TOX26715,Nc1ccncc1N
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,TOX22494,CCC[Si](OC)(OC)OC
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,TOX3702,NCCNCCNCCN
1,1,0,,1,0,0,1,0,0,,1,TOX3706,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
0,0,1,1,,0,0,1,0,0,0,0,TOX4280,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
0,0,1,0,1,1,0,1,1,1,,0,TOX4930,Cc1ccc(N)c(N)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX4931,CCCCCNCCCCC
0,0,0,0,1,0,0,0,0,0,0,0,TOX4284,COCC(C)O
0,0,0,0,1,0,0,0,0,0,1,0,TOX4937,c1ccc2c(c1)Oc1ccccc1S2
0,0,0,0,0,0,0,0,0,0,0,0,TOX4286,CC1CN1
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,,,TOX25914,NCC(=O)CCC(=O)O
0,,,1,0,,0,,0,1,0,,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
0,0,0,0,0,0,0,0,0,0,1,0,TOX175,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
0,0,1,0,,0,0,0,0,0,1,0,TOX25916,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
0,0,0,0,1,0,0,0,0,0,0,0,TOX173,ClCOCCl
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,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,,,0,0,1,0,0,0,0,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
0,0,0,0,0,0,0,,0,0,0,0,TOX25007,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
0,0,0,0,0,0,0,,0,0,0,0,TOX5886,CCOC(=O)C1OC1c1ccccc1
0,0,1,,1,0,0,,0,0,,0,TOX5889,ONc1ccccc1
0,0,0,0,0,0,0,0,0,,0,0,TOX5888,O=CC(=O)c1ccccc1
0,0,0,0,,0,0,,0,1,0,0,TOX21803,[Cu]I
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,,,TOX25005,ClCc1ccc(Cl)cc1Cl
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,TOX6864,CCCCCCCC(=O)OC
0,0,0,0,0,0,0,0,0,0,0,0,TOX6863,CC(O)COCC(C)O
,,,,,,,0,,0,,,TOX31626,Cc1ccc(C(=O)C(=O)[O-])cc1C
0,,0,0,0,0,0,0,0,0,0,0,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
0,0,1,0,0,0,0,0,0,0,0,0,TOX2107,Cc1ncc[nH]1
0,,0,1,,0,1,,0,0,,,TOX27268,COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
0,0,1,,1,0,0,0,1,0,,0,TOX27264,Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
0,0,0,0,0,0,0,,0,0,,0,TOX27265,O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
0,0,0,0,,0,0,,0,0,0,0,TOX27266,O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
0,0,0,,0,0,0,,0,0,0,0,TOX27267,Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1
0,0,0,0,0,0,0,1,0,0,,0,TOX27261,CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
0,,0,0,0,0,,0,0,0,0,0,TOX27262,Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
0,0,,0,0,0,0,,0,0,0,0,TOX27263,CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2
1,1,0,,1,,0,,0,,0,0,TOX26647,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]
,,,,,,,0,,0,,,TOX28974,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
0,0,0,0,0,0,0,,0,,0,0,TOX3721,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX22379,CO[Si](C)(C)OC
0,0,0,,0,0,,,0,0,1,0,TOX20283,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
0,0,1,1,,0,0,1,0,0,1,0,TOX20287,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
0,0,0,,0,0,0,0,0,0,0,0,TOX20285,CC(=O)c1ccccc1O
0,0,0,0,0,0,1,0,0,0,0,0,TOX20284,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
0,0,0,0,0,0,0,0,0,,0,0,TOX20289,O=C(O)c1cccc(Cl)n1
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,TOX4704,Cc1ccc(C(C)(C)C)cc1
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,TOX10307,Nc1cc(Cl)cc(Cl)c1
0,0,0,0,0,0,0,0,0,0,,0,TOX1554,CCCCCCCCCC(=O)O
0,,0,,,,0,,,,1,,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,TOX27484,O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]
0,0,0,0,1,0,0,0,0,0,0,0,TOX27487,CCCCCCCCCOS(=O)(=O)[O-]
0,0,0,0,0,0,0,1,0,0,0,0,TOX7249,O=Cc1ccc(C(=O)O)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7244,CCC(Cl)CCl
0,,0,,0,0,0,0,0,0,,0,TOX7247,CC(C)(O)c1ccccc1
0,0,0,0,1,0,0,0,0,0,0,0,TOX7246,O=C1CCCN1
0,,0,0,0,0,0,0,0,0,,0,TOX7241,ClCc1ccccc1Cl
0,0,,0,0,0,0,1,0,0,,0,TOX7240,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX24613,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1
0,,0,0,1,1,1,1,1,,0,,TOX24615,C=CC(=O)OCCOC(=O)C=C
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,TOX24617,N#CCc1cccc(C(F)(F)F)c1
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,TOX24619,CCCCCCCCNC
0,,1,,1,0,0,,0,,,0,TOX21884,CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1
0,0,1,,1,0,0,0,1,0,0,0,TOX3951,CC1=C(C(=O)Nc2ccccc2)SCCO1
0,0,1,,1,0,,0,0,1,,0,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
0,0,0,0,0,0,0,0,0,0,0,0,TOX21880,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
0,0,1,0,,0,,,1,1,1,,TOX26235,Cc1ccc2c(Br)cc(Br)c(O)c2n1
0,0,1,1,1,1,,0,0,0,1,0,TOX768,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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,TOX760,O=P1(NCCCl)OCCCN1CCCl
,,,,,0,0,0,0,0,0,0,TOX761,C=CC(=C)C
0,,0,,0,0,0,0,0,,0,0,TOX762,CC(C)O
0,0,,,0,0,0,0,1,0,,0,TOX764,CC(C)OC(=O)Nc1cccc(Cl)c1
0,0,0,,1,0,0,0,0,0,0,0,TOX766,CC(C)OC(=O)Nc1ccccc1
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,TOX17072,CCCC(CCC)C(=O)[O-]
0,0,0,0,0,0,0,0,0,0,0,0,TOX21085,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
0,0,1,,,0,,,0,,,1,TOX26236,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12
0,0,0,0,0,0,0,0,0,0,0,0,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
0,0,0,0,1,1,0,0,0,,1,,TOX27871,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1
0,0,,1,,,0,,0,0,1,0,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O
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
0,0,0,0,0,,0,0,0,0,1,0,TOX27872,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX27875,CC(C)C[P+](C)(CC(C)C)CC(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX27874,C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3
0,,,1,,,,,,,1,,TOX27876,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
0,0,0,0,1,0,0,0,0,0,0,0,TOX6265,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
0,0,0,0,0,0,0,0,0,1,0,0,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
0,0,1,0,0,0,0,,0,0,,0,TOX6267,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
0,0,0,1,0,0,0,0,0,0,,0,TOX6261,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
0,0,0,,0,0,0,1,1,1,0,1,TOX6262,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
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
0,0,0,0,0,0,0,0,0,0,0,0,TOX5074,O=C(O)c1ccc(O)cc1O
0,,,,,,,1,,,1,,TOX5076,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
0,0,0,0,0,0,0,0,0,0,1,0,TOX5070,CC1=CC(C)(C)Nc2ccccc21
0,0,1,0,,0,,,0,,1,,TOX5078,Cc1cc(=O)oc2cc(O)cc(O)c12
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,TOX3187,CNC1(c2ccccc2Cl)CCCCC1=O
0,0,0,0,0,0,0,,0,,0,0,TOX26230,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
0,0,1,,1,,,,1,,1,0,TOX2399,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
0,,1,,1,1,,1,1,0,,,TOX2394,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
0,0,1,,1,1,1,1,0,,1,,TOX2396,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
0,0,1,,1,1,,1,1,0,1,1,TOX2391,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
,,,,1,1,,1,0,0,1,,TOX2393,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
1,1,0,0,0,0,0,,0,,0,0,TOX3049,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
0,,,,0,0,0,0,0,0,,0,TOX3043,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
0,,,,0,,0,1,0,,,,TOX3042,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
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,TOX3044,CCNC(C)Cc1cccc(C(F)(F)F)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX12412,COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1
0,0,1,1,0,0,0,,0,0,,0,TOX12417,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
0,0,1,,0,0,0,,0,,1,0,TOX12416,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1
1,1,0,,1,0,0,,0,0,0,0,TOX25254,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
,,,,,,,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
0,0,0,0,0,0,0,,0,,0,0,TOX25250,CCC1(C)CC(=O)NC(=O)C1
0,0,0,,,0,0,1,0,0,1,0,TOX22579,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
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,TOX546,NC(=S)C(N)=S
0,0,0,0,0,0,,0,0,0,0,0,TOX815,CC1CN1P(=O)(N1CC1C)N1CC1C
0,0,0,0,0,0,0,0,0,0,0,0,TOX540,O=C(Oc1ccccc1)Oc1ccccc1
0,0,0,,0,,1,,1,1,,1,TOX813,C[Hg]Cl
0,0,1,,0,0,,1,0,0,0,1,TOX810,S=c1[nH]cnc2[nH]cnc12
0,1,1,,,1,1,,,1,,1,TOX811,[Hg+2]
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,TOX818,CN(C)CCN(Cc1cccs1)c1ccccn1
0,0,0,0,0,0,0,0,0,,0,0,TOX819,COc1nn(CSP(=S)(OC)OC)c(=O)s1
0,0,0,0,0,0,0,0,0,0,0,,TOX26502,NC1=NCC2c3ccccc3Cc3ccccc3N12
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
0,0,0,0,0,0,0,,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,TOX26501,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX26506,NC(=O)c1cn(Cc2c(F)cccc2F)nn1
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,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
0,0,0,0,1,0,0,0,0,0,0,0,TOX29089,CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F
0,,1,,,,,0,0,,,1,TOX29086,Clc1ccc2cc3ccccc3cc2c1
0,0,0,0,0,0,0,1,0,0,0,0,TOX29087,CCCCn1cc[n+](C)c1.F[B-](F)(F)F
0,0,1,,0,0,,,0,,,0,TOX26508,F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2
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,,,0,1,,0,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
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,,1,,1,,0,,,1,TOX29080,Brc1c2ccccc2cc2ccccc12
0,0,,0,0,0,0,0,0,0,0,0,TOX29081,CCO/C=C1\N=C(c2ccccc2)OC1=O
0,0,0,0,0,0,0,,0,,0,0,TOX22612,CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
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,TOX22614,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
0,0,0,0,0,0,0,,0,,0,0,TOX22618,Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1
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
0,0,1,,0,0,0,1,0,0,,,TOX14818,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21
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,,0,1,0,1,TOX27673,Cc1occc1SSc1ccoc1C
0,0,0,0,,0,,,0,1,1,0,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
0,0,0,0,0,0,0,0,0,0,0,0,TOX27670,CC=CC(=O)CC
0,0,0,0,0,0,0,0,0,0,0,0,TOX27677,CC1OCCC1=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX27675,CC1CCCC(=O)C1=O
0,0,0,0,0,0,0,,0,0,0,0,TOX27674,CC1=C(O)C(=O)OC1C
0,0,0,,0,0,,,0,,1,,TOX27679,CCCCCc1ccco1
0,0,0,0,0,0,0,0,0,0,0,0,TOX27678,c1cnc2c(n1)CCCC2
0,0,0,0,0,0,0,0,0,0,0,0,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1
0,0,1,,0,0,0,,0,0,,0,TOX21709,Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12
0,0,1,0,0,0,0,0,0,0,,0,TOX21708,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1
0,0,0,0,0,0,,0,0,0,,1,TOX117,Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
0,0,,,1,1,0,0,0,0,,0,TOX7608,CCNc1nc(Cl)nc(NC(C)(C)C)n1
0,0,0,0,0,0,0,0,0,0,0,0,TOX2800,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
0,,1,,,,0,,1,1,1,1,TOX2801,Oc1c(Cl)cc(Cl)c2cccnc12
0,0,,0,0,0,0,,0,,0,0,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1
0,0,0,0,,0,,,0,0,,,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
0,,0,1,,,,1,0,,1,,TOX29085,CCCCCCCCCCCCCCn1cc[n+](C)c1
0,,,,0,0,,1,0,,,1,TOX12061,O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]
0,0,0,0,0,0,0,0,0,0,0,0,TOX9710,O=P(Cl)(Cl)Cl
0,0,0,0,0,0,,1,0,0,0,0,TOX671,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1
0,0,0,0,0,0,0,,0,0,,0,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
1,0,1,,0,0,,1,1,,1,1,TOX6076,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
0,0,0,0,,0,0,0,0,0,,,TOX2949,CN(C)CCOC(c1ccccc1)c1ccccc1
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,TOX2941,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
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
0,0,0,0,1,0,0,0,0,0,0,0,TOX5662,CC(=O)C=Cc1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX5665,Cc1c[nH]c(=S)[nH]c1=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX2944,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
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
0,0,0,0,1,,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
0,0,1,0,0,0,0,0,0,0,0,0,TOX616,CC12CCC(CC1)C(C)(C)O2
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,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX25888,CC(=O)NC1CCSC1=O
0,,0,0,,,,0,0,,1,,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
0,0,1,,0,,,1,1,0,0,1,TOX9572,CC1COc2ccccc2N1C(=O)C(Cl)Cl
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,TOX1762,CCC(C)O
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,TOX1764,CC(O)CN
0,0,,0,,0,0,0,0,0,0,0,TOX25887,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1
0,0,0,0,0,0,0,,0,,0,0,TOX25885,O=c1oc2cc(O)ccc2s1
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,TOX20540,COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
0,0,1,,,,,,0,,,1,TOX20547,CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
0,0,0,0,0,0,0,0,0,0,,0,TOX28900,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
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,,1,,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,TOX24939,COc1c(Br)cc(Br)c(C)c1Br
1,0,1,,1,0,0,,0,,0,0,TOX28905,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
0,0,0,0,0,0,0,0,0,0,0,0,TOX24289,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
0,0,0,0,1,0,0,,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,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,,1,TOX28909,CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC
0,1,0,,,1,1,,1,,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,TOX24931,C=C(C)C(=O)OCCNC(C)(C)C
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,TOX24933,O=C=NCC1CCCC(CN=C=O)C1
0,0,1,,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,TOX25082,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
,,,,,,,,,0,,,TOX25083,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
0,0,0,,1,1,,0,0,0,,,TOX25081,O=C(O)c1ccccc1O.Oc1cccc2cccnc12
1,,0,0,1,1,0,,0,,0,0,TOX25086,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
0,0,0,0,,0,,1,0,0,0,,TOX25084,O=C(O)[C@@H](S)[C@H](S)C(=O)O
0,0,0,,0,0,,,,0,,,TOX25085,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
,,,,,,,0,,0,,,TOX25088,Cc1ncc(CO)c(CN)c1O
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,,1,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
,,,,,,,0,,0,,,TOX26652,C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O
0,0,0,0,0,0,0,0,0,0,,0,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
0,0,,,,0,0,,0,,1,1,TOX3545,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O
0,0,0,0,0,0,0,0,0,0,1,0,TOX3542,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
1,0,0,0,1,0,0,0,0,0,0,0,TOX3540,CN(C)C(=O)Oc1ccc[n+](C)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX3541,Cc1ncc(CO)c(CO)c1O
0,0,0,0,0,0,0,0,0,0,,0,TOX3548,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
0,0,1,0,1,1,0,0,0,0,,0,TOX3549,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
0,0,,0,0,0,0,0,0,0,,0,TOX29277,Brc1cc2ccccc2c2ccccc12
0,0,,0,0,0,0,0,0,0,0,0,TOX7032,CC(C)(N)CO
0,0,0,0,0,1,0,0,0,0,0,0,TOX7036,CC(C)(CO)CO
0,0,0,0,0,0,0,0,0,0,0,0,TOX7037,O=S1(=O)CCCC1
0,0,0,0,0,0,0,1,0,0,0,0,TOX7034,O=[N+]([O-])C(CO)(CO)CO
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,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,TOX3723,NC(CO)(CO)CO
0,0,,,0,0,0,,0,1,0,1,TOX24429,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
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,TOX3727,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX3724,O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX3725,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
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,TOX24421,CC(=O)c1cccnc1
0,0,0,,0,0,0,0,0,0,,0,TOX24420,O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX24427,O=CN1CCOCC1
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,TOX24424,NCc1cccnc1
0,,0,,,0,0,,0,1,,1,TOX12315,CCCCCCCCn1sc(Cl)c(Cl)c1=O
0,0,0,0,0,0,0,0,0,0,1,0,TOX12316,Cc1cc(O)cc(C)c1Cl
0,0,0,0,0,0,0,,0,0,0,0,TOX29361,O=[Zr](Cl)Cl
0,,,,,,,,,,,,TOX29360,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
0,0,0,0,0,0,0,0,0,0,0,0,TOX29367,c1ccc2cnncc2c1
0,0,1,,1,0,0,0,1,0,0,0,TOX29366,COC(=O)c1ccc(CBr)cc1
0,0,0,0,0,0,0,0,0,0,,0,TOX23814,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
0,0,0,0,0,0,0,0,0,0,0,0,TOX13402,O=P(O)(OCc1ccccc1)OCc1ccccc1
0,0,,0,0,0,,,0,1,1,1,TOX155,S=C=NCc1ccccc1
0,0,0,,0,0,0,1,0,0,1,0,TOX154,Oc1ccc(Cl)cc1Cc1ccccc1
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,TOX152,OCc1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX151,CC(=O)OCc1ccccc1
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,,,TOX17246,CN(C)C(=N)NC(=N)N
0,,,,,0,,1,,,1,1,TOX419,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O
0,0,0,0,1,0,0,0,0,0,0,0,TOX5866,C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1
0,0,1,1,0,0,0,,0,0,0,0,TOX5864,CCOc1ccc(N)cc1
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,TOX5862,CCOc1cccc(N)c1
1,0,1,,1,0,0,0,1,0,,0,TOX5861,Nc1ccccc1C(=O)OCCc1ccccc1
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,TOX24916,C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C
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0,0,0,0,0,0,0,,0,,0,0,TOX26269,c1ccc2c(c1)OCC(CN1CCCCC1)O2
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,TOX11492,C=C(C)OC(C)=O
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,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,TOX26261,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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,TOX26267,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
0,0,,0,0,0,0,,0,0,0,0,TOX26266,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
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,TOX26264,CCOc1cc(NC(C)=O)ccc1C(=O)OC
0,,0,,0,0,1,,,,,0,TOX24910,CC(O)C#CC(C)O
0,0,1,,0,,0,,0,1,1,1,TOX27242,COc1ccc(N)cc1N
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
0,0,0,0,0,0,0,0,0,0,0,0,TOX27241,O=C1NC(=O)C(=O)C(=O)N1
0,0,0,,,,,1,,,1,,TOX27246,CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O
0,0,0,0,0,0,0,0,0,0,0,0,TOX27244,OCCCC1CCCCC1
0,0,0,0,0,0,1,,0,0,0,0,TOX27248,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2
0,0,0,0,0,0,,,0,0,1,0,TOX27249,CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2
0,0,0,0,0,0,0,0,0,0,0,0,TOX1232,O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1
0,0,,,,0,0,,,0,1,0,TOX20732,O=C=Nc1ccc(Cl)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX20731,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
0,0,0,1,0,0,0,1,0,0,0,0,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
0,0,0,0,0,0,0,0,0,0,0,0,TOX20735,C1CCC2(CCCCO2)OC1
,,,,,,,0,,0,,,TOX20734,CCCCC(CC)COC(=O)c1ccccc1O
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,TOX20738,CN(C)CCCN1c2ccccc2CCc2ccccc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX4097,CCCCOCCO
0,1,0,,,0,1,,1,1,1,,TOX22390,[O-][n+]1ccccc1[S-]
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,TOX22394,O=S(=O)([O-])c1cccc2ccccc12
0,0,1,0,0,0,,,0,0,,,TOX22399,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1
0,1,1,,,,0,0,1,0,1,1,TOX894,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
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,TOX892,Cc1ncc([N+](=O)[O-])n1CCO
0,,0,0,1,0,1,,0,,0,0,TOX28584,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX25543,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,TOX1575,CC(Cl)(Cl)C(=O)O
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,,0,1,1,,1,0,,1,TOX1577,O=C(CCl)CCl
0,0,0,0,0,0,0,0,0,0,0,0,TOX1576,CC(=O)C(Cl)Cl
0,0,0,,1,1,0,1,0,0,1,,TOX2536,CC(C)(c1ccccc1)c1ccc(O)cc1
0,0,1,0,0,0,1,1,0,0,1,0,TOX28597,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1
0,0,0,,0,0,,,0,,0,0,TOX28596,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
0,0,0,0,1,1,0,0,0,0,0,0,TOX28595,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
0,0,0,0,0,0,,1,0,0,,0,TOX24635,C=Cc1ccc(S(=O)(=O)[O-])cc1
1,0,0,0,1,1,,,0,,0,1,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
0,0,0,0,0,0,0,0,0,0,0,0,TOX24633,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
0,0,0,0,1,0,0,,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,TOX24631,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX24638,CCO[Si](C)(CCCOCC1CO1)OCC
0,0,0,,,,,,,,,,TOX24639,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
0,0,0,0,0,0,0,0,0,1,0,0,TOX1520,CCCCOCCOCCOCCO
,,,,,,,0,,0,,,TOX31685,CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-]
,,,,,,,,,1,,,TOX31681,Nc1cc(C(F)(F)F)ccc1S
0,,,,0,0,0,0,0,,0,0,TOX28587,Cc1cccc(Cc2c[nH]cn2)c1C
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,TOX28739,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC
0,1,,,0,,1,1,0,1,,1,TOX28738,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX28732,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX28731,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O
0,0,0,0,0,0,0,1,0,,0,,TOX28730,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
0,0,0,,0,0,,,0,0,,0,TOX28737,O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX28736,CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl
0,0,0,0,0,0,0,1,0,0,0,0,TOX28735,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1
0,0,,0,,0,0,0,0,0,0,0,TOX28734,CC(NN)c1ccccc1
,,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,TOX27818,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
0,,0,,,0,,,,,1,1,TOX27817,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
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,TOX27815,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX5640,Cc1cccc(C(=O)O)c1[N+](=O)[O-]
0,0,0,0,0,0,0,0,0,0,0,0,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,TOX4810,Clc1ccccn1
0,0,0,0,0,0,0,0,0,0,0,0,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C
0,0,0,0,0,0,0,0,0,1,0,0,TOX6241,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1
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,TOX2009,CCCCCCNCCCCCC
0,0,1,,,0,0,1,,1,1,,TOX5058,CCN(CC)c1ccc(N)cc1
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,TOX2006,CCCCCCOC(C)=O
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,TOX2001,CCOC(C)=O
1,1,0,0,0,0,0,0,0,0,0,0,TOX5050,NCCNCCN
0,0,0,0,0,0,0,0,0,0,,0,TOX5051,CCOP(=O)(CC)OCC
0,,0,1,,0,,,0,0,,1,TOX31,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
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,TOX39,CNC(=O)ON=CC(C)(C)SC
1,0,0,0,1,1,1,,0,,0,0,TOX38,C=CCOc1ccc(CC(=O)O)cc1Cl
0,0,1,0,0,0,0,0,0,0,0,0,TOX703,NN
0,0,,0,,0,0,,0,,0,,TOX700,N[C@@H](Cc1cnc[nH]1)C(=O)O
0,0,1,,0,0,0,1,0,1,1,,TOX707,NNc1nc(-c2ccccc2)cs1
0,0,1,,0,0,,1,0,,1,0,TOX704,NNc1nc(-c2ccc(N)cc2)cs1
0,0,,,0,0,0,0,0,0,0,0,TOX14456,Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
1,0,,,,0,0,0,0,0,0,0,TOX708,NNc1ccc(C(=O)O)cc1
0,0,,,,0,0,0,0,0,0,0,TOX709,NNc1ccc(C(=O)O)cc1
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,TOX18926,O=C(OCc1ccccc1)C(=O)OCc1ccccc1
0,,1,,1,0,0,0,1,1,1,1,TOX2563,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
0,0,0,,0,0,,1,0,0,,0,TOX12431,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC
0,0,1,,0,0,0,1,0,0,,0,TOX12437,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
0,,0,0,0,0,0,0,0,0,0,0,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1
0,0,,0,,0,0,0,1,0,0,0,TOX22559,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
0,0,0,,1,1,,,0,,1,,TOX6655,CCOc1ccc([N+](=O)[O-])cc1
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,TOX25271,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
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,TOX6652,CC(C)c1ccc(C(C)C)cc1
0,0,1,0,0,1,0,0,0,0,0,0,TOX830,COc1c2occc2cc2ccc(=O)oc12
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,TOX834,COC(N)=O
0,0,,0,0,0,0,0,0,0,,0,TOX835,COC(=O)NN
1,0,1,,1,0,0,1,1,0,1,0,TOX838,Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1
0,0,0,0,0,0,0,0,0,0,,0,TOX26076,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
0,0,0,0,0,0,0,0,0,0,0,0,TOX26073,O=C(O)CNC(=O)c1ccccc1
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,TOX29098,CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O
1,0,0,,1,1,0,,0,,0,0,TOX26078,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
0,0,0,,0,0,0,1,1,0,0,1,TOX4875,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
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,TOX4878,N#CC1(O)CCCCC1
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,,,TOX3067,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
1,1,0,,1,0,0,0,0,0,0,0,TOX3061,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
1,0,,,0,,0,0,0,0,0,0,TOX8956,CCCCCCCCCCCCCCCCCCOCC(O)CO
0,0,,,0,0,,,0,,,,TOX3068,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
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,TOX7529,CC(C)(C)C(=O)Cl
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,TOX7525,CCCCC(CC)C(=O)[O-]
0,0,0,,,0,0,1,0,,1,,TOX7527,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
0,0,0,0,0,0,0,0,0,0,0,0,TOX7520,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7521,O=Cc1cccc(Br)c1
0,0,1,0,0,0,0,,0,0,1,0,TOX7522,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7835,C/C=C/C=C/C(=O)[O-]
0,0,1,,,0,0,0,0,0,0,0,TOX14877,Cc1cc(C)nc(Nc2ccccc2)n1
1,0,0,0,0,0,0,,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,TOX14872,Nc1cnn(-c2ccccc2)c(=O)c1Cl
0,,1,0,0,0,0,0,0,0,,0,TOX14871,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX27659,CCCCCC=CCC(=O)OC
0,0,0,0,1,0,1,,0,,1,0,TOX26257,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX27651,CCCCCCCCC(=O)OCC
0,0,0,0,0,0,0,0,0,,0,0,TOX27655,CCCCCCCC#N
0,0,0,0,0,0,0,0,0,0,0,0,TOX27654,CCCCCCCCCCCCCC(=O)OCC
0,0,0,0,0,0,0,0,0,0,0,0,TOX27657,CCCCCCC(O)CCOC(C)=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX27656,C=CCCCCCCCCO
0,,0,,,0,,,0,0,,,TOX27387,CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O
0,0,1,0,,0,0,,0,0,0,0,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1
0,,,0,0,0,,0,0,0,,0,TOX27383,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
0,1,,,,,,,0,,,,TOX27381,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br
0,0,0,,,0,,,0,0,,,TOX27389,CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX26388,Nc1nc(N)c(-c2ccccc2)s1
0,0,,0,0,0,0,0,0,0,0,0,TOX26389,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
0,,0,1,,0,,1,,,,,TOX21761,CCCCCCCCCCCCCCCC[n+]1ccccc1
,,,,,,,0,,0,,,TOX5390,CCCCCCCCCCCCCCCCN
0,0,,0,0,0,0,0,0,0,0,0,TOX26384,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1
,,,,,,,,,0,,,TOX26385,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12
0,,0,,,0,,1,,1,1,,TOX26386,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
0,0,0,0,0,0,0,0,0,0,,0,TOX26383,CNC(=O)NC(O)C(Cl)(Cl)Cl
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,TOX27038,CCc1ccc(O)c(OC)c1
0,,,0,0,0,0,,0,0,0,0,TOX27035,CCCCCCC/C=C/C=O
0,0,0,0,0,0,0,1,0,,,0,TOX27034,CC/C=C\CC/C=C/C(OCC)OCC
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,,0,0,0,1,0,0,0,0,TOX27036,CN(C)C1CSSSC1
0,0,0,0,1,0,0,,0,0,,0,TOX27031,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
0,0,0,0,1,0,0,0,0,0,0,0,TOX27030,C[C@@H](O)C(=O)O
0,0,0,0,0,0,0,0,0,0,0,0,TOX27033,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
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,TOX27538,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX4674,CCCCOCCOCCSC#N
0,0,0,0,0,0,0,0,0,0,0,0,TOX27285,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2
0,0,0,0,1,0,0,0,0,0,0,1,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
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,TOX2825,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
0,0,0,0,0,0,0,0,0,0,0,0,TOX2822,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
0,0,0,0,0,0,0,1,0,0,0,0,TOX2821,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
0,0,0,0,0,0,0,0,0,0,0,0,TOX1902,BrCCCBr
0,0,0,1,0,0,0,0,0,0,1,0,TOX1299,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
0,,0,0,0,0,0,0,0,0,,,TOX9776,CCCCCCCCCCCCCOS(=O)(=O)[O-]
0,0,0,0,1,0,0,0,0,0,0,0,TOX1290,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
0,0,0,0,,0,0,0,0,0,0,0,TOX1291,O=S(=O)([O-])[O-].[Na+].[Na+]
0,1,0,0,1,0,0,0,0,0,0,0,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
0,,1,,,0,0,0,0,1,,0,TOX6018,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
0,0,0,0,0,0,0,0,0,0,0,0,TOX1294,O=S1(=O)CC=CC1
0,0,0,1,0,0,0,1,0,0,0,0,TOX1296,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX5603,CNCCO
0,0,0,0,0,0,,,0,,0,0,TOX2922,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
0,,1,1,,,0,1,0,0,1,1,TOX5600,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
0,0,0,0,1,0,0,0,0,0,0,0,TOX5607,C=CCc1ccc(OC)c(OC)c1
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,TOX5604,CCOC(C)(C)C
0,0,0,0,0,0,0,0,0,,,0,TOX5609,COC=O
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
1,1,,,1,1,,0,0,,,1,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
0,0,0,1,0,0,0,,0,,0,0,TOX26923,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1
0,0,0,0,0,0,0,,0,,0,0,TOX26924,COC(=O)CCC[N+](C)(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX26925,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1
0,0,0,,0,0,0,,0,,0,0,TOX26926,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX22232,CC(CC=O)CCCC(C)(C)O
0,0,0,0,0,0,0,0,0,0,,0,TOX22234,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0,0,,,,,,,,,1,,TOX25860,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
0,,,,,0,,,,,,1,TOX25861,COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1
0,0,0,0,1,0,0,0,0,0,0,0,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1
0,0,1,0,0,0,0,,0,,0,0,TOX25711,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
0,0,0,,,0,0,0,0,0,0,0,TOX25864,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0,0,0,0,,0,0,,0,,,0,TOX25865,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
1,1,0,0,1,1,0,0,0,0,1,,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
0,0,0,0,1,0,0,1,0,0,0,0,TOX25868,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX16690,CC(C)COC(=O)CCCCC(=O)OCC(C)C
,,,,,,,1,,1,,,TOX12374,O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
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,,0,0,TOX25539,CCNC1(c2cccs2)CCCCC1=O
0,0,,,,0,0,0,0,0,0,0,TOX7543,CCN(O)CC
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,TOX28927,COc1cc(CC(C)N)c(OC)cc1Br
0,1,0,,,,1,0,1,0,1,,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
0,0,0,0,1,,0,,0,0,0,0,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
0,,1,,,,,,,,1,,TOX28922,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
1,0,0,0,,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,TOX28921,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21
,,,,,,,,,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,TOX28929,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX13754,C=CC(=O)NC(C)C
0,,1,,1,,1,0,0,1,1,,TOX21629,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
,,,,,,,,,0,,,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
1,1,,,,0,0,,0,,0,0,TOX25535,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl
0,0,0,0,0,0,0,0,0,0,1,0,TOX3523,CC(C)c1cccc(C(C)C)c1O
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,TOX3529,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
0,0,0,0,0,0,0,0,0,0,0,0,TOX4515,[O-][Cl+3]([O-])([O-])[O-]
0,0,0,0,0,0,0,0,0,0,,0,TOX1036,CCN(C)N=O
0,0,0,0,0,0,0,0,0,0,,0,TOX1741,CCCCCO
0,0,0,0,1,1,0,0,0,0,0,0,TOX1030,O=NN(c1ccccc1)c1ccccc1
0,,0,,1,1,1,1,1,1,1,1,TOX1031,O=Nc1ccc(Nc2ccccc2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX1032,CCCN(CCC)N=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX1749,C[N+](C)(C)C
0,0,0,0,,0,0,0,0,0,0,0,TOX1039,O=NN1CCCCCCC1
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,TOX2218,C=C(C)C(=O)OC(C)C
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,TOX24400,CCCC[N+](CCCC)(CCCC)CCCC
0,0,0,0,0,0,0,0,0,0,0,0,TOX3298,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
0,0,0,0,,0,0,0,0,0,0,0,TOX24402,CC(=O)CC(=O)OC(C)(C)C
0,0,1,0,0,0,0,0,0,0,0,0,TOX24405,N=C(N)NN
0,0,0,0,0,0,0,,0,0,0,0,TOX24404,OCCSSCCO
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,TOX24409,ClCCCCCCCl
0,0,0,0,0,0,0,0,0,0,0,0,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O
0,0,1,1,,,0,1,0,0,1,1,TOX3296,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
,,,1,,0,,,,,1,0,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
0,0,0,0,0,0,0,0,0,0,0,0,TOX3295,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
0,0,0,0,1,0,,0,0,0,,0,TOX12337,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
,,,,,,,0,,0,,,TOX23839,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1
0,0,0,0,0,0,0,0,0,0,,0,TOX25227,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
0,0,0,0,0,0,0,0,0,0,0,0,TOX24743,Nc1ccc2cc(S(=O)(=O)O)ccc2c1
0,1,1,,,,1,1,0,1,,1,TOX139,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
0,0,0,1,0,0,0,0,0,0,0,0,TOX138,Nc1ccc(-c2ccc(N)cc2)cc1
0,0,,1,,0,,,,0,,,TOX12548,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
0,0,0,0,0,0,0,0,0,0,1,0,TOX131,[Ba+2]
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,TOX134,O=Cc1ccccc1
0,0,1,,,0,0,1,1,0,1,0,TOX137,Nc1ccc(-c2ccc(N)cc2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX5849,C=CCCC
0,0,0,0,,0,0,0,0,0,0,0,TOX21573,CCOC(=O)CP(=O)(OCC)OCC
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,TOX21575,O=C(O)COCC(=O)O
0,0,1,,0,0,0,,0,,,0,TOX5840,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
0,0,,0,0,0,0,0,0,,,0,TOX5846,CCCCC
0,0,0,0,0,0,0,1,0,0,,0,TOX29385,N#CC(C#N)=C(C#N)C#N
0,0,0,0,0,0,0,,0,0,0,0,TOX29384,C1CCC2=NCCCN2CC1
0,0,0,0,0,0,1,0,0,0,0,0,TOX29387,O=C(O)c1c2ccccc2cc2ccccc12
0,0,,0,1,0,0,1,0,,0,0,TOX29386,O=C(CBr)c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX29381,C[N+](C)(C)CC(=O)[O-]
0,0,1,0,0,0,0,,0,0,0,0,TOX29380,Nc1nc(Cl)cc(Cl)n1
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,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1
0,0,1,0,0,0,0,,0,,,1,TOX29389,O=c1c(=O)c2cccc3cccc1c32
0,0,1,0,0,0,,0,0,0,0,0,TOX29388,O=c1[nH][nH]c2ccccc12
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,,1,0,0,1,,TOX26768,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I
0,,,,0,0,1,1,0,0,1,0,TOX3569,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
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,TOX5591,CN(CCO)CCO
0,0,0,0,0,0,0,1,0,,,,TOX5590,CC1CCCC1
0,0,0,,,0,,1,0,0,0,0,TOX5595,C=CC(=O)NCNC(=O)C=C
0,0,1,0,0,0,0,0,0,0,0,0,TOX28844,C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
0,,0,,,1,1,,1,1,,1,TOX5599,N#CSCSC#N
0,0,0,0,,0,,0,0,0,0,0,TOX10189,Nc1ccccc1-c1ccccc1
0,0,,,1,0,0,0,0,0,0,0,TOX17741,Cc1ccc(C(=O)c2ccccc2)cc1
0,,,,,,,,,,1,,TOX14997,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
0,0,0,,0,0,0,0,0,0,1,0,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,TOX3567,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
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,TOX6824,CCCCS
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,TOX25221,Brc1c(NC2=NCCN2)ccc2nccnc12
1,1,0,0,1,1,0,1,0,0,0,0,TOX14192,C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
0,0,0,0,0,0,0,,0,,0,0,TOX26713,C[S+](C)CCC(N)C(=O)O
0,0,0,0,1,0,0,,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,TOX26243,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
0,0,1,,1,0,0,0,0,0,0,0,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1
0,0,0,0,0,0,0,,0,,0,0,TOX26245,CCCCCCOC(=O)c1cccnc1
,,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,TOX26247,C/C(=N\Cc1ccccc1)c1ccccc1O
0,0,,0,0,0,0,,0,,0,0,TOX26246,CCCC(C)(COC(N)=O)COC(=O)NC1CC1
0,0,1,,0,0,0,,0,,0,1,TOX26249,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
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,TOX22007,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO
0,0,0,0,0,0,0,0,0,0,0,0,TOX22006,CCCCCCCC(=O)OCC(O)CO
0,0,0,,0,0,0,0,0,0,,0,TOX22005,CCCCCCCCCCCCCC(=O)OCC(O)CO
0,0,0,0,1,0,0,0,0,0,0,0,TOX1358,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7997,C=CCN(CC=C)C(=O)C(Cl)Cl
0,0,0,0,0,0,0,1,0,0,0,0,TOX7991,CCCCCCCCCCCCCCCCO
0,0,0,0,,0,0,0,0,0,0,0,TOX575,C=CCc1ccc(OC)cc1
0,0,0,0,0,0,0,0,0,0,,0,TOX4183,C=CC(=O)OC
0,0,0,,,0,,1,0,0,1,,TOX10695,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
0,0,0,0,0,0,0,0,0,,0,0,TOX4077,C1CSCCS1
0,0,0,0,0,0,0,1,0,0,0,0,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1
0,0,0,0,1,0,0,1,0,0,0,0,TOX10698,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
0,0,0,0,0,0,0,0,0,0,,0,TOX9169,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
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,,,TOX31528,COC(=O)c1ccc(NC(C)=O)cc1OC
,,,,,,,0,,0,,,TOX31529,COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
,,,,,,,0,,0,,,TOX31520,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
,,,,,,,0,,0,,,TOX31521,CCOC(=O)c1ccc(O)c(O)c1
,,,,,,,0,,0,,,TOX31522,OC1(c2ccc(Cl)cc2)CCNCC1
,,,,,,,1,,0,,,TOX31523,Clc1ccccc1N1CCNCC1
,,,,,,,0,,0,,,TOX31524,O=C(c1ccco1)N1CCNCC1
,,,,,,,0,,0,,,TOX31525,CC(=O)c1ccc(O)c(C(N)=O)c1
,,,,,,,0,,0,,,TOX31526,CCCC(=O)Nc1ccc(O)c(C(C)=O)c1
,,,,,,,0,,0,,,TOX31527,OC1(c2ccccc2)CCNCC1
0,0,0,0,0,0,0,0,0,0,,0,TOX20719,CC(=O)CC(=O)Nc1ccc(C)cc1C
0,0,1,0,0,0,0,,0,0,0,0,TOX20718,COc1cc(Cl)c(OC)cc1N
0,0,0,,0,0,0,0,0,0,0,0,TOX20711,CCOC(=O)c1ccccc1C
0,0,0,0,0,0,0,0,0,0,,0,TOX20710,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
0,,,,,,,,0,,,1,TOX20713,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
0,1,0,,,1,1,,1,1,1,1,TOX20712,CC[Sn](Br)(CC)CC
0,,0,0,,0,0,,0,1,,1,TOX20715,C=CC(=O)OCCOc1ccccc1
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,TOX20716,CCC(C)(C)C1CCC(O)CC1
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,TOX24879,CCC(CO)(CO)COCC(CC)(CO)CO
0,1,,,0,0,,1,1,0,,1,TOX24658,N=C1NC(=N)c2ccccc21
0,0,0,,0,0,0,0,0,0,0,0,TOX24870,C=C(C)C(=O)OCCCCOC(=O)C(=C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX24655,CCCCCCCCCCCC(=O)N(CC)CC
0,0,0,0,0,0,0,0,0,0,,0,TOX24656,N#CCCOCCOCCC#N
0,0,0,0,0,0,0,0,0,0,0,0,TOX24873,C=CC(=O)OCCCCCCCCCC
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,TOX24875,CN(C)CCN(C)CCO
0,0,0,,0,0,0,1,0,,0,,TOX24876,C(COCC1CO1)OCC1CO1
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,,0,1,,0,TOX6139,S=C(Nc1ccccc1)Nc1ccccc1
0,0,1,0,,0,0,0,0,0,0,,TOX28711,O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
0,0,0,0,0,0,0,,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,TOX28713,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2
0,0,1,0,,0,0,,1,0,1,,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,TOX28715,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1
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,,TOX28717,Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1
0,0,0,0,0,0,0,0,0,0,0,0,TOX28716,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
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,,,,,1,1,1,1,1,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
0,0,1,,0,0,,,0,,,0,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
0,0,0,0,0,0,0,,0,,0,0,TOX27833,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)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,TOX27832,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
0,0,1,0,0,0,0,0,0,0,0,0,TOX6228,CCOP(=O)(OCC)OCC
0,0,,0,0,0,0,0,0,0,,0,TOX2027,Nc1ccc(F)cc1
0,,0,,,0,0,0,,1,1,1,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
0,0,1,0,0,0,0,0,0,0,0,0,TOX2020,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
0,0,,,,0,0,0,0,0,,0,TOX6220,CCOc1cc(OCC)c(C(C)=O)cc1OCC
0,0,0,0,0,0,0,0,0,0,0,0,TOX6223,CC(=O)OCCOCCOCCOC(C)=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX9904,OCCC(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,TOX6132,Cn1cnc2c1c(=O)[nH]c(=O)n2C
1,,1,,0,,,,0,,,1,TOX5035,CCN(CC)c1ccc2c(C)cc(=O)oc2c1
0,0,1,0,1,,0,,0,0,,0,TOX5037,CCN(CC)c1cccc(O)c1
0,0,1,0,1,0,0,1,0,0,1,0,TOX1135,Oc1ccc2ccccc2c1/N=N/c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX1134,NC(=S)Nc1ccccc1
0,,1,1,1,,,,0,,1,1,TOX4457,Nc1c2ccccc2nc2ccccc12
0,0,0,0,0,0,0,,0,,0,0,TOX3701,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
0,0,0,,0,0,,1,0,0,0,0,TOX17515,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl
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,TOX14,CC(=O)C1C(=O)C=C(C)OC1=O
0,0,,,0,0,0,1,0,,1,,TOX1132,Nc1ccc(Nc2ccccc2)cc1
0,0,0,0,1,1,0,1,0,1,1,1,TOX2382,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
0,0,0,0,,0,0,0,0,0,0,0,TOX728,NNCCO
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,TOX721,CCOc1ccc(NC(=O)CC(C)O)cc1
0,0,0,,1,0,0,0,0,0,0,0,TOX12459,CCOP(=S)(OCC)SCSCC
0,0,0,0,0,0,0,,0,0,0,0,TOX5100,C=CC(=O)OCCN(C)C
0,,1,,1,,,,1,,1,1,TOX4458,Nc1ccc2cc3ccccc3cc2c1
0,0,0,0,0,0,0,,0,0,0,0,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
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,,TOX25291,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
0,0,0,0,0,0,0,0,0,0,,0,TOX4283,CCOCC(C)O
,,,,,,,0,,0,,,TOX25297,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
0,0,0,0,0,0,0,0,0,0,0,0,TOX5102,CN(C)CCCN
0,0,1,0,0,0,0,0,0,0,0,0,TOX7175,O=C1CCCc2ccccc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX7174,OC1CCCc2ccccc21
0,0,1,,1,0,,1,0,0,,0,TOX4934,c1ccc(N=NNc2ccccc2)cc1
0,,1,,0,0,,1,1,0,,,TOX12600,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1
0,0,0,0,0,0,0,0,0,0,,0,TOX7178,COC(C)OC
0,0,0,0,,0,0,0,0,0,1,0,TOX589,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
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,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1
0,0,1,,1,0,0,0,1,0,0,0,TOX3881,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
0,0,0,0,,0,0,0,0,0,0,0,TOX580,CCOc1ccc(NC(N)=O)cc1
0,0,,0,0,0,0,0,0,1,0,0,TOX581,CCOc1ccccc1C(N)=O
0,0,1,0,0,0,1,,0,,0,0,TOX582,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
0,0,0,0,0,0,0,0,0,0,0,0,TOX583,C=CC(=O)OCC
0,0,0,0,0,0,0,0,0,0,0,0,TOX856,CN1CCCC1=O
0,0,,,0,0,0,1,1,0,1,0,TOX857,CNc1ncnc2[nH]cnc12
0,0,1,,0,0,0,0,0,0,1,0,TOX3889,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
0,0,1,0,1,0,0,0,0,0,0,0,TOX855,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
0,0,1,0,0,0,,,0,0,0,0,TOX4855,COc1cc(N)ccc1C
0,0,0,0,0,0,0,0,0,0,0,0,TOX1828,CC(=O)c1ccccc1
0,0,0,,,0,0,,0,1,1,1,TOX1824,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
0,0,,,0,0,0,,0,0,1,0,TOX1823,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0,0,0,0,0,0,0,0,0,0,,0,TOX1822,CC(C)N(CCO)C(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX1821,CCC(C)=NO
0,0,0,0,0,0,0,0,0,0,0,0,TOX1820,CCC(=O)CC
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,TOX3088,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
0,0,0,0,,0,0,,0,,0,0,TOX3085,CCCCc1ccc(C(=O)O)nc1
0,0,0,,0,0,0,,0,,0,0,TOX3084,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
0,0,0,0,0,0,0,0,0,0,0,0,TOX8974,CCCC(C)CC
0,0,0,0,0,0,0,,0,0,,0,TOX12406,CCOP(=O)([O-])C(N)=O
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,TOX7507,COC(=O)c1cccc(Cl)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7504,C=C(C)C(=O)OCCN(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX7502,Cc1cc(=O)nc(C(C)C)[nH]1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7503,CC1(C)CC(N)CC(C)(CN)C1
0,0,0,0,0,0,0,0,0,0,0,0,TOX7500,CCCOCCO
0,0,0,0,0,0,0,0,0,0,0,0,TOX7509,COC(=O)CCS
0,0,0,1,1,0,0,,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,,,,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1
0,0,1,,0,0,,1,0,0,,1,TOX26019,OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
,,,,,,,0,,0,,,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1
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,,0,0,0,0,0,0,0,0,0,TOX26016,N=C(N)NN.N=C(N)NN
0,0,0,0,,0,0,1,0,0,,0,TOX26017,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
0,0,0,0,0,0,0,0,0,0,0,0,TOX25673,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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,,TOX26013,OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O
0,0,0,0,0,0,0,,0,0,0,0,TOX27639,CCCCCCC#CC(=O)OC
0,0,0,0,0,0,0,0,0,0,0,0,TOX27637,CCCCCC/C=C/C(=O)OC
0,0,0,0,0,0,0,0,0,0,0,0,TOX27636,CCCCCCCC(=O)OCCCCCC
0,0,0,0,0,0,0,0,0,0,0,0,TOX27633,CCCCCCCC/C=C\CCCCCCCC(=O)OCC
0,0,0,0,0,0,0,,0,0,0,0,TOX27631,C/C=C/C=C/CO
0,0,0,0,0,0,0,0,0,0,0,0,TOX25674,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX25677,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O
0,,0,0,0,0,0,0,0,0,0,0,TOX1644,O=C(O)CCCCCCC(=O)O
0,0,0,1,,0,0,,0,0,,0,TOX27362,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N
0,0,0,0,0,0,0,0,0,0,0,0,TOX29317,CCCN1C=CN(C)C1
0,0,1,0,1,,0,1,0,0,0,0,TOX21743,Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1
0,0,0,0,0,0,0,0,0,0,,0,TOX29314,CCCCCCCCCCCCCBr
0,0,0,0,0,0,0,0,0,0,0,0,TOX2842,Cc1ncsc1CCCl
0,0,0,1,,0,0,,0,,,,TOX2843,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
0,,0,,,0,,0,0,0,,0,TOX2844,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
0,0,0,0,0,0,0,0,0,0,0,0,TOX2846,Clc1cccc(Cl)c1N=C1NCCN1
0,0,0,0,0,0,0,,0,,0,0,TOX2847,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
0,0,1,0,1,0,0,1,0,0,0,0,TOX922,Nc1ccc2ccccc2c1S(=O)(=O)O
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,TOX9755,CCCCOC(O)CC
0,0,0,0,0,0,0,0,0,0,0,0,TOX6031,CCCCCCCCCCCCOS(=O)(=O)[O-]
0,0,0,0,0,0,0,0,0,0,0,0,TOX6033,CCCCC(CC)COS(=O)(=O)[O-]
0,0,0,,0,0,0,0,0,0,,0,TOX20360,CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1
0,,1,,,0,,,,,1,1,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
0,0,,,,0,,1,0,0,1,0,TOX20363,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
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,TOX5628,Cc1c(N)cccc1[N+](=O)[O-]
,,,,,,,0,,0,,,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
1,1,,,0,0,0,0,0,0,1,0,TOX2904,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
0,0,0,0,0,0,0,0,0,0,0,0,TOX2906,CC(C)(CO)[C@@H](O)C(=O)NCCCO
1,1,0,,0,0,0,0,0,0,0,0,TOX2901,CC(=O)OCC(=O)[C@@]1(O)[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
0,0,0,0,0,0,0,0,0,0,0,0,TOX27413,C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C
0,0,0,,0,0,1,0,0,0,0,0,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,TOX26909,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
0,0,,0,1,1,0,,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,,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,,,,,0,0,TOX26902,COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
0,0,0,,1,0,0,0,0,0,0,0,TOX27411,O=C(C=Cc1ccccc1)OCCCc1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX27142,CC1=C(C=O)C(C)(C)CCC1
0,0,0,,0,0,0,0,0,0,0,0,TOX22218,CCCCCOC(=O)CCCC
0,0,0,0,0,0,0,0,0,0,,0,TOX22219,CCCc1ccccc1
0,0,0,0,1,0,0,0,0,0,0,0,TOX27145,CC(C)=CC(=O)O
0,0,0,0,0,0,0,,0,0,0,0,TOX22215,CCCCCCCCC(=O)Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX22210,CN1CCCC1
0,,,,,,,1,,,,,TOX27144,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX25847,CC(=O)Nc1cc([As](=O)(O)O)ccc1O
,,,,,,,0,,0,,,TOX25845,CCCCCC(C)N.CCCCCC(C)N
0,0,,0,0,0,0,0,0,0,0,0,TOX25843,OCc1ccccc1O
0,0,0,,0,0,0,1,0,,0,,TOX27414,CC=CC=CCOC(=O)C(C)C
0,,1,1,,,,,,0,1,1,TOX25848,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1
0,0,1,0,,0,0,1,0,1,0,1,TOX25849,Oc1c(Br)cc(Br)c2cccnc12
0,0,0,0,0,0,,0,0,0,,0,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21
0,0,,0,0,0,0,0,0,0,0,0,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO
0,0,1,,0,0,0,,,0,1,0,TOX20502,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
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,TOX27418,CC/C=C\CCOC(C)OCC
0,0,1,0,0,0,0,0,0,0,0,0,TOX28948,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
0,0,0,0,0,0,0,1,0,0,0,0,TOX28944,COC(=O)C(Cl)C(=O)OC
0,0,0,,0,0,0,,0,,0,0,TOX28946,NCCC[C@H](N)C(=O)O
0,,1,,,0,,,,1,,,TOX3371,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
0,0,1,,,0,,,,0,,,TOX28941,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
0,0,,0,,0,0,,0,,0,0,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
0,0,0,0,0,0,0,,0,,0,0,TOX28943,CC(N)Cc1ccc2c(c1)OCO2
0,0,1,1,1,,0,1,0,1,1,0,TOX4687,CC(C)(C)c1ccc(O)c(O)c1
0,0,0,0,0,0,0,0,0,0,0,0,TOX4681,CC(C)(C)N
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,TOX7344,O=C1CCCCCCCCCCCN1
0,0,1,0,1,1,0,,,0,1,0,TOX7345,c1ccc(B(c2ccccc2)c2ccccc2)cc1
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,TOX7341,NCCOCCO
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,TOX7343,CC(C)(C)c1ccc(C=O)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX3508,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C
1,1,0,,1,,0,0,0,0,0,0,TOX3502,CC(=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,,,TOX3505,CC(C)(C)CC(=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
0,0,0,0,0,0,0,0,0,0,0,0,TOX4538,O=C1c2c(O)cccc2Cc2cccc(O)c21
0,0,1,0,1,0,0,0,0,0,0,0,TOX4532,COc1ccc(N)cc1
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,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,TOX24465,Nc1ccc(S(=O)(=O)O)c(N)c1
0,0,0,0,0,0,0,,0,,0,0,TOX21104,O=C(O)C1CCCN1
0,0,0,0,0,0,0,0,0,0,0,0,TOX17757,C=CCCCCCCCCC=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX24462,CCO[Si](OCC)(OCC)c1ccccc1
0,0,1,0,0,0,0,0,0,0,0,0,TOX17754,C=CCOc1nc(OCC=C)nc(OCC=C)n1
0,0,0,0,0,0,0,0,0,0,0,0,TOX24469,NCCOS(=O)(=O)O
0,0,0,0,0,0,0,,0,0,0,0,TOX25598,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
0,,0,0,0,0,0,0,0,0,0,0,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1
0,0,0,0,0,0,0,0,0,0,,0,TOX25595,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21
0,,0,0,0,0,0,,0,,0,0,TOX25596,C=C1c2c(Cl)ccc(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]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
0,0,0,0,0,0,0,0,0,0,0,0,TOX25597,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O
0,0,0,0,0,0,0,,0,0,0,0,TOX25590,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21
0,0,0,0,1,0,0,0,0,0,0,0,TOX25591,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX445,CC(C)OC(=O)COc1ccc(Cl)cc1Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX444,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
0,0,1,0,1,,0,0,0,0,1,0,TOX447,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
0,0,1,0,0,0,0,0,0,0,1,0,TOX446,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
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,TOX440,CC(Oc1ccc(Cl)cc1Cl)C(=O)O
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,TOX442,O=C(O)COc1ccc(Cl)cc1Cl
0,0,1,,0,0,0,1,0,0,,1,TOX119,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
1,0,0,0,0,0,0,0,0,0,0,0,TOX118,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
0,0,0,0,0,0,0,1,0,0,0,0,TOX449,COP(=O)(OC)OC=C(Cl)Cl
0,0,0,0,0,0,0,0,0,0,0,0,TOX448,CC(Cl)CCl
,,,,,,,,,0,,,TOX23850,ClCCN1CCCC1
0,0,0,0,0,0,0,0,0,0,,0,TOX13447,CC(C)N(C)C
0,0,0,0,,,0,1,0,0,0,0,TOX13445,CN(C)CCCNCCCN
0,0,0,0,0,0,0,,0,0,0,0,TOX21180,CCn1cc[n+](C)c1
1,0,,,,0,0,,,,,0,TOX25905,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)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,,,1,0,0,0,,0,1,,,TOX25452,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
0,0,,0,,0,0,1,0,0,,0,TOX5825,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
0,0,0,0,0,0,0,,0,0,0,0,TOX5824,Cl[Pd]Cl
0,0,0,0,,0,0,,0,0,0,0,TOX28150,Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
0,,0,,1,,0,1,0,1,1,,TOX9282,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
0,,0,1,,0,,,,,1,,TOX22459,CCCCCCCCCCCCCC[n+]1ccccc1
0,0,0,0,0,0,0,,0,,,0,TOX25330,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
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,TOX25332,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
0,0,0,0,0,0,0,0,0,0,0,0,TOX4991,ClC=CCl
0,0,0,0,0,0,0,,0,,0,0,TOX4993,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
0,0,0,0,1,0,0,0,0,0,0,0,TOX4994,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl
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,TOX4998,O=[N+]([O-])c1ccc(Cl)cc1Cl
0,0,1,0,0,0,0,0,0,0,0,0,TOX4999,O=[N+]([O-])c1ccc(Cl)c(Cl)c1
,,,,,,,,,0,,,TOX16489,C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21
0,0,0,0,0,0,0,0,0,1,0,0,TOX15592,CCCCCCCC/C=C/CCCOC(C)=O
0,0,0,0,0,0,0,0,0,0,0,0,TOX26739,NCCNC(=O)c1ccc(Cl)cn1
0,,,0,0,0,1,1,0,,,0,TOX26738,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
0,0,0,,0,0,0,,0,,0,0,TOX26730,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1
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,TOX26732,O=S(=O)([O-])CCCS(=O)(=O)[O-]
0,0,0,0,0,0,0,0,0,0,0,0,TOX26734,Nc1c2c(nc3c1CCC3)CCCC2
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,,0,1,1,1,TOX26227,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
0,0,,,0,0,0,1,0,0,,0,TOX26226,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
0,0,0,0,0,0,,,0,1,,1,TOX26225,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
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
1,0,1,,1,,0,,1,,1,0,TOX26223,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1
0,0,0,0,0,0,0,1,0,0,0,0,TOX26222,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
0,0,,0,0,0,0,0,0,0,0,,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
0,0,,,1,0,0,,1,,1,0,TOX26220,CC(NNC(=O)c1ccccc1)c1ccccc1
0,0,0,0,0,0,0,0,0,0,0,0,TOX26229,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1
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,TOX4337,CCN(CC)C(=O)SCc1ccc(Cl)cc1
0,0,0,1,0,0,,0,0,0,0,,TOX4331,[TlH2+]
0,,0,,1,1,0,1,0,0,1,0,TOX2445,Oc1ccc(Cc2ccc(O)cc2)cc1
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,TOX5326,[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
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,,0,0,0,0,0,0,0,TOX7975,C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
0,0,0,0,0,0,0,0,0,0,,0,TOX7974,CC(=O)OC1CCC(C(C)(C)C)CC1
0,0,0,0,1,0,0,,0,0,,0,TOX7970,CC(C)(O)CCCC1=CCC(C=O)CC1