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Browse files- valid_data.csv +784 -0
valid_data.csv
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| 1 |
+
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
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| 2 |
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| 3 |
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0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27341,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,
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| 4 |
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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,TOX4204,CSc1nnc(C(C)(C)C)c(=O)n1N,0.0
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| 5 |
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0.0,,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,,TOX26648,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O,1.0
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| 6 |
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0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX26138,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,
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| 7 |
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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,TOX26640,C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0.0
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| 8 |
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0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26137,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,
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| 9 |
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0.0,0.0,0.0,,,0.0,,,,1.0,,TOX12005,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,
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| 10 |
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0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3871,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,0.0
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| 11 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7185,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,0.0
|
| 12 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7184,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0
|
| 13 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5706,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,0.0
|
| 14 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1123,CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O,0.0
|
| 15 |
+
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX9117,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,1.0
|
| 16 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24886,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0.0
|
| 17 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX24887,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,0.0
|
| 18 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26830,ClCc1ccccc1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,
|
| 19 |
+
0.0,0.0,0.0,0.0,1.0,0.0,,0.0,,,0.0,TOX25775,Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,
|
| 20 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25321,CC(CNC1CCCCC1)OC(=O)c1ccccc1,0.0
|
| 21 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5922,CC1CCC2CC1C2(C)C,0.0
|
| 22 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,0.0,TOX6698,C1CN(SSN2CCOCC2)CCO1,0.0
|
| 23 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX7617,COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,0.0
|
| 24 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX25029,CNCCCC12CCC(c3ccccc31)c1ccccc12,0.0
|
| 25 |
+
1.0,0.0,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,TOX3644,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2,
|
| 26 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24646,CC1(C)COP(Oc2ccccc2)OC1,0.0
|
| 27 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,TOX3462,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,
|
| 28 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX25900,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,
|
| 29 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25903,CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O,
|
| 30 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2984,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.0
|
| 31 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25909,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0
|
| 32 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28620,Nc1nnnn1-c1ccccc1,0.0
|
| 33 |
+
1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX28621,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,
|
| 34 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX923,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,0.0
|
| 35 |
+
1.0,,1.0,,,,0.0,1.0,0.0,,0.0,TOX2595,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,1.0
|
| 36 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1182,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0.0
|
| 37 |
+
0.0,0.0,,1.0,,0.0,,,,,1.0,TOX25678,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,
|
| 38 |
+
1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2731,NC(=O)N1c2ccccc2C=Cc2ccccc21,0.0
|
| 39 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9611,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0
|
| 40 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,1.0,TOX27758,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,
|
| 41 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX27752,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0.0
|
| 42 |
+
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27757,CCCCOc1ccc(OCCCN2CCOCC2)cc1,1.0
|
| 43 |
+
,,,,,,,,0.0,,,TOX27755,N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1,0.0
|
| 44 |
+
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,,,,TOX21978,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,1.0
|
| 45 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21621,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,0.0
|
| 46 |
+
0.0,0.0,0.0,,0.0,,1.0,1.0,,,1.0,TOX20625,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,
|
| 47 |
+
,,,,,,,,0.0,,,TOX31410,CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,0.0
|
| 48 |
+
,,,,,,,,,,,TOX31417,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,0.0
|
| 49 |
+
,,,,,,,,0.0,,,TOX31416,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,
|
| 50 |
+
,,,,,,,,0.0,,,TOX31415,CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1,0.0
|
| 51 |
+
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27281,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,0.0
|
| 52 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27282,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,0.0
|
| 53 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27284,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,0.0
|
| 54 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27287,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,0.0
|
| 55 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27286,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,
|
| 56 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27289,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1,0.0
|
| 57 |
+
0.0,,0.0,,,,0.0,0.0,,0.0,,TOX27288,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,
|
| 58 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10760,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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,
|
| 59 |
+
1.0,,0.0,1.0,1.0,,,0.0,0.0,,0.0,TOX26488,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,
|
| 60 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26489,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,
|
| 61 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26484,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,0.0
|
| 62 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26485,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0.0
|
| 63 |
+
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX26480,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0.0
|
| 64 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,TOX26481,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,1.0
|
| 65 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX26482,Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,0.0
|
| 66 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26483,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0
|
| 67 |
+
0.0,,,,,0.0,,,0.0,,0.0,TOX20979,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,
|
| 68 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26660,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,
|
| 69 |
+
0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX26663,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,
|
| 70 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26664,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.0
|
| 71 |
+
0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX26665,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0
|
| 72 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29363,CC1=Nc2ccccc2C1(C)C,0.0
|
| 73 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29369,O=c1c(O)c(O)c1=O,0.0
|
| 74 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4887,c1cc2c3c(c1)ccc1cccc(c13)C2,0.0
|
| 75 |
+
0.0,0.0,0.0,1.0,,0.0,,,0.0,,1.0,TOX4882,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,
|
| 76 |
+
0.0,0.0,1.0,1.0,,0.0,,0.0,0.0,1.0,0.0,TOX28148,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,
|
| 77 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28143,Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O,
|
| 78 |
+
0.0,,0.0,,,0.0,,0.0,0.0,0.0,1.0,TOX28140,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O,
|
| 79 |
+
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX28146,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,1.0
|
| 80 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,,TOX28145,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,0.0
|
| 81 |
+
0.0,,0.0,,,0.0,1.0,,,1.0,,TOX28144,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,1.0
|
| 82 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13332,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,
|
| 83 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX13334,C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21,0.0
|
| 84 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24716,O=C1CCCN1C1CCCCC1,0.0
|
| 85 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24718,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1,
|
| 86 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1102,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0
|
| 87 |
+
0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,TOX25854,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0.0
|
| 88 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9287,C[N+]1([O-])CCOCC1,0.0
|
| 89 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX692,C1N2CN3CN1CN(C2)C3,0.0
|
| 90 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28859,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,0.0
|
| 91 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28853,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,0.0
|
| 92 |
+
0.0,,,,,1.0,,,,,,TOX20413,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,
|
| 93 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,TOX26813,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,
|
| 94 |
+
0.0,0.0,1.0,,,0.0,,0.0,0.0,0.0,1.0,TOX26810,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,1.0
|
| 95 |
+
0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,,0.0,TOX26817,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,0.0
|
| 96 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26814,CN1c2c(O)nc(N)nc2NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
|
| 97 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5903,O=c1[nH]ncc2ccccc12,0.0
|
| 98 |
+
0.0,0.0,0.0,,0.0,0.0,,1.0,1.0,0.0,1.0,TOX7585,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,1.0
|
| 99 |
+
0.0,0.0,0.0,,,,,0.0,,1.0,,TOX239,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,
|
| 100 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3190,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0.0
|
| 101 |
+
0.0,0.0,,,1.0,1.0,0.0,0.0,1.0,1.0,1.0,TOX1460,C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,
|
| 102 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3440,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,0.0
|
| 103 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25478,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,0.0
|
| 104 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25382,C=C1c2cccc(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]12,0.0
|
| 105 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25380,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,
|
| 106 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1,0.0
|
| 107 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25388,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1,1.0
|
| 108 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX25659,Clc1cccc(SC2CCNCC2)n1,0.0
|
| 109 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25651,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0.0
|
| 110 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,TOX28602,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,0.0
|
| 111 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26895,NC1=NC(=O)N2CC12,
|
| 112 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24124,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.0
|
| 113 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21607,c1cncc([C@@H]2CCCCN2)c1,0.0
|
| 114 |
+
,,,,,,,,0.0,,,TOX31471,Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,
|
| 115 |
+
,,,,,,,,0.0,,,TOX31470,CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,
|
| 116 |
+
,,,,,,,,0.0,,,TOX31472,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,0.0
|
| 117 |
+
,,,,,,,,0.0,,,TOX31475,O=C(O)Cn1cnnn1,0.0
|
| 118 |
+
,,,,,,,,0.0,,,TOX31474,CC1(C)OC(=O)Nc2ccc(Br)cc21,0.0
|
| 119 |
+
,,,,,,,,0.0,,,TOX31479,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1,0.0
|
| 120 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,TOX28558,COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1,1.0
|
| 121 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28555,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,
|
| 122 |
+
0.0,,0.0,0.0,,0.0,,0.0,,0.0,0.0,TOX28884,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,
|
| 123 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10787,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0.0
|
| 124 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX26463,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,
|
| 125 |
+
1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,0.0
|
| 126 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26467,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,0.0
|
| 127 |
+
1.0,1.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX26465,C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C,
|
| 128 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25390,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0.0
|
| 129 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX26604,CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0.0
|
| 130 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26603,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO,
|
| 131 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX26600,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.0
|
| 132 |
+
0.0,,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX972,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1.0
|
| 133 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26542,O=C(OCc1ccccc1)c1cccnc1,
|
| 134 |
+
0.0,,0.0,,0.0,0.0,1.0,,,1.0,1.0,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1,
|
| 135 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX601,S=C1NCCN1,1.0
|
| 136 |
+
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX18801,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0.0
|
| 137 |
+
0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24737,CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,0.0
|
| 138 |
+
0.0,0.0,0.0,,,0.0,,,,1.0,,TOX3835,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,
|
| 139 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2121,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0.0
|
| 140 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1163,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O,
|
| 141 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1162,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0.0
|
| 142 |
+
0.0,,,,0.0,,0.0,,0.0,,1.0,TOX28873,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,1.0
|
| 143 |
+
0.0,0.0,0.0,,,0.0,0.0,,,1.0,1.0,TOX28871,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,
|
| 144 |
+
0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX28870,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,
|
| 145 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28876,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@](C)(O)C2,
|
| 146 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28875,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,
|
| 147 |
+
0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,,TOX28874,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,0.0
|
| 148 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26871,CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,
|
| 149 |
+
0.0,,,,,0.0,,0.0,,0.0,1.0,TOX26870,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,
|
| 150 |
+
0.0,,0.0,0.0,,,0.0,,,1.0,,TOX26876,CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3,
|
| 151 |
+
,,,,,,,,0.0,,,TOX31595,COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,0.0
|
| 152 |
+
,,,,,,,,0.0,,,TOX31591,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,0.0
|
| 153 |
+
0.0,0.0,0.0,,1.0,0.0,,0.0,1.0,0.0,0.0,TOX27476,c1csc(SSc2cccs2)c1,0.0
|
| 154 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26298,O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1,
|
| 155 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26295,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,0.0
|
| 156 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26297,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,1.0
|
| 157 |
+
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26296,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,
|
| 158 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26290,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,
|
| 159 |
+
0.0,,,,1.0,0.0,1.0,0.0,0.0,1.0,1.0,TOX14928,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,1.0
|
| 160 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,TOX14929,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,
|
| 161 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX23714,Cn1nnc2c(C(N)=O)ncn2c1=O,0.0
|
| 162 |
+
,,,,,,,,0.0,,,TOX3606,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,
|
| 163 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7738,CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+],
|
| 164 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14673,COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1,0.0
|
| 165 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25416,CCN(CC)c1cc(C)nc2ncnn12,0.0
|
| 166 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25417,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0.0
|
| 167 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25414,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,
|
| 168 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25413,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,
|
| 169 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX618,N#Cc1ccc(C2CCCc3cncn32)cc1,0.0
|
| 170 |
+
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX2774,CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,
|
| 171 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27905,C[n+]1ccn(Cc2ccccc2)c1,
|
| 172 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27712,CC1(C)SC(C)(C)SC(C)(C)S1,0.0
|
| 173 |
+
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,TOX28483,CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1,
|
| 174 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,,0.0,TOX28480,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,1.0
|
| 175 |
+
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX28481,Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,1.0
|
| 176 |
+
0.0,0.0,0.0,,,,,0.0,1.0,,,TOX28486,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,
|
| 177 |
+
0.0,0.0,0.0,,,,,,,,,TOX28487,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0
|
| 178 |
+
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28484,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,
|
| 179 |
+
0.0,,0.0,,,0.0,0.0,1.0,0.0,,,TOX28485,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,
|
| 180 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20666,Cc1c(O)c(=O)ccn1C,
|
| 181 |
+
0.0,0.0,0.0,,,0.0,0.0,,,1.0,1.0,TOX20662,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,
|
| 182 |
+
0.0,,0.0,,,,0.0,,,,1.0,TOX20668,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,
|
| 183 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27356,CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C,0.0
|
| 184 |
+
0.0,,0.0,1.0,0.0,,0.0,0.0,,,0.0,TOX26448,O=C([O-])C[C@H](O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,
|
| 185 |
+
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26449,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,1.0
|
| 186 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22285,CCOP(=O)(N=C1SCCS1)OCC,0.0
|
| 187 |
+
0.0,0.0,,,,0.0,,,,,,TOX26443,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,
|
| 188 |
+
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,,0.0,0.0,TOX26444,Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1,
|
| 189 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26446,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,
|
| 190 |
+
0.0,0.0,0.0,,,,,,0.0,1.0,,TOX27351,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,
|
| 191 |
+
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26199,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,
|
| 192 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26621,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C,
|
| 193 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26623,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12,0.0
|
| 194 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX21045,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,
|
| 195 |
+
1.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,TOX378,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,
|
| 196 |
+
0.0,1.0,0.0,1.0,0.0,,1.0,0.0,,,1.0,TOX23909,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,
|
| 197 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3364,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,0.0
|
| 198 |
+
0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,1.0,,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1,
|
| 199 |
+
0.0,0.0,,,,0.0,,,1.0,1.0,0.0,TOX3363,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,
|
| 200 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.0
|
| 201 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24756,CC1=CC[C@H](CC=O)C1(C)C,0.0
|
| 202 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3819,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.0
|
| 203 |
+
0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13595,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,
|
| 204 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14338,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,0.0
|
| 205 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26856,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,
|
| 206 |
+
0.0,,0.0,0.0,,0.0,,,,0.0,,TOX26855,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(=O)C=CC2OC2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,
|
| 207 |
+
0.0,0.0,,1.0,,,,0.0,0.0,1.0,,TOX26853,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0.0
|
| 208 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26859,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,
|
| 209 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27453,C1CCN(CN2CCCCC2)CC1,0.0
|
| 210 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27459,O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21,0.0
|
| 211 |
+
0.0,,1.0,1.0,1.0,,,,0.0,1.0,1.0,TOX23777,Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1,
|
| 212 |
+
,,,,,,,,0.0,,,TOX3626,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,0.0
|
| 213 |
+
0.0,,0.0,,,,,,1.0,,1.0,TOX24381,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,
|
| 214 |
+
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX184,Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,0.0
|
| 215 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25435,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,
|
| 216 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.0
|
| 217 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25432,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1,
|
| 218 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25439,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,
|
| 219 |
+
0.0,,0.0,1.0,,,1.0,0.0,,,,TOX12500,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,1.0
|
| 220 |
+
,,,,,,,,0.0,,,TOX2646,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,0.0
|
| 221 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2573,Oc1ncnc2[nH]ncc12,0.0
|
| 222 |
+
0.0,1.0,1.0,1.0,0.0,,0.0,,0.0,1.0,1.0,TOX5258,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,1.0
|
| 223 |
+
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25698,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0.0
|
| 224 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25690,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,0.0
|
| 225 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3487,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0.0
|
| 226 |
+
1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0.0
|
| 227 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2752,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1,
|
| 228 |
+
1.0,1.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX28645,C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O,
|
| 229 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28647,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0.0
|
| 230 |
+
0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,1.0,TOX1084,COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O,0.0
|
| 231 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1081,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1,0.0
|
| 232 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1089,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0
|
| 233 |
+
0.0,,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX21997,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,1.0
|
| 234 |
+
0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,,0.0,TOX21995,c1coc(-c2nc3ccccc3[nH]2)c1,0.0
|
| 235 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1222,ON=C1C=CC(=NO)C=C1,1.0
|
| 236 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX1223,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,0.0
|
| 237 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX1224,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1,
|
| 238 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,1.0,TOX114,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,0.0
|
| 239 |
+
0.0,0.0,,,,0.0,,,0.0,,,TOX110,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,
|
| 240 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26423,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,
|
| 241 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20643,Cc1cccc(C)c1NC1=NCCCS1,0.0
|
| 242 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27339,CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,0.0
|
| 243 |
+
0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27338,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,1.0
|
| 244 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27335,CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C([O-])CCC(=O)O,0.0
|
| 245 |
+
0.0,,,,,0.0,,,0.0,1.0,0.0,TOX27334,Fc1ccccc1[C@@H](F)CO[C@H]1CC[C@H](Nc2[nH]cnc3nncc2-3)CC1,
|
| 246 |
+
0.0,0.0,0.0,0.0,0.0,,,,0.0,1.0,,TOX27337,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,1.0
|
| 247 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27331,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2,0.0
|
| 248 |
+
0.0,,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX27330,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,
|
| 249 |
+
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27333,Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,
|
| 250 |
+
,,,,,,,,0.0,,,TOX31552,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,0.0
|
| 251 |
+
0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,TOX29076,S=c1nccc[nH]1,
|
| 252 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX357,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,0.0
|
| 253 |
+
1.0,1.0,1.0,,1.0,,1.0,1.0,1.0,,1.0,TOX21206,c1csc(-c2ccc(-c3cccs3)s2)c1,1.0
|
| 254 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX358,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]1[C@H](O)[C@H]2O)[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
|
| 255 |
+
0.0,,1.0,,1.0,0.0,0.0,,0.0,0.0,0.0,TOX17752,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,0.0
|
| 256 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX15175,c1coc(CNc2[nH]cnc3ncnc2-3)c1,0.0
|
| 257 |
+
0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24774,O=C1CCCCCCCCCCCC(=O)OCCO1,0.0
|
| 258 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3347,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0
|
| 259 |
+
,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3345,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,
|
| 260 |
+
0.0,,,,1.0,,,0.0,0.0,0.0,1.0,TOX3340,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,1.0
|
| 261 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28781,O=C1CC[C@H](C(=O)N2CCCCC2)N1,0.0
|
| 262 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28780,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,0.0
|
| 263 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3393,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.0
|
| 264 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28782,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,1.0
|
| 265 |
+
0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX25176,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,
|
| 266 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1,0.0
|
| 267 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28836,C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,0.0
|
| 268 |
+
0.0,0.0,0.0,,,0.0,,0.0,1.0,,,TOX28831,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,
|
| 269 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,,0.0,TOX28522,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,
|
| 270 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20476,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,0.0
|
| 271 |
+
0.0,0.0,,,0.0,1.0,,0.0,1.0,,1.0,TOX5436,Oc1cccc2cccnc12.Oc1cccc2cccnc12,1.0
|
| 272 |
+
1.0,,,,1.0,1.0,,0.0,0.0,1.0,0.0,TOX27433,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,
|
| 273 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,TOX16760,O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,
|
| 274 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10606,CC1=CC(=O)[N-]S(=O)(=O)O1,0.0
|
| 275 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14962,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],0.0
|
| 276 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14961,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,0.0
|
| 277 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25361,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,
|
| 278 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25364,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,
|
| 279 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25366,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0.0
|
| 280 |
+
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,,0.0,TOX25367,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O,
|
| 281 |
+
0.0,0.0,,,1.0,0.0,0.0,0.0,,0.0,0.0,TOX3171,Cc1cc(C(=O)NNCc2ccccc2)no1,
|
| 282 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3179,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,0.0
|
| 283 |
+
0.0,0.0,1.0,,,0.0,,0.0,,,0.0,TOX14586,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,1.0
|
| 284 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2519,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.0
|
| 285 |
+
0.0,0.0,0.0,,,,,0.0,,1.0,,TOX14588,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,1.0
|
| 286 |
+
,,,,,,,,0.0,,,TOX31397,Oc1ccccc1-c1nnco1,0.0
|
| 287 |
+
,,,,,,,,0.0,,,TOX31391,CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O,
|
| 288 |
+
,,,,,,,,0.0,,,TOX31392,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,
|
| 289 |
+
0.0,,,,,,,,,1.0,,TOX28947,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,
|
| 290 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24362,O=C1CCCC(=O)O1,
|
| 291 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24494,O=C(Cc1ccccc1)OCCc1ccccc1,0.0
|
| 292 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27948,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0
|
| 293 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX656,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0.0
|
| 294 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25813,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0.0
|
| 295 |
+
,,,,,,,,0.0,,,TOX25811,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,0.0
|
| 296 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25815,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,0.0
|
| 297 |
+
0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,,1.0,TOX4585,c1ccc2c(c1)ccc1ncccc12,
|
| 298 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26173,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,
|
| 299 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28897,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,
|
| 300 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22247,CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,0.0
|
| 301 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26951,CNCCCC1c2ccccc2C=Cc2ccccc21,0.0
|
| 302 |
+
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,TOX28543,CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=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,
|
| 303 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26409,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,0.0
|
| 304 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27313,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,0.0
|
| 305 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,,0.0,TOX27311,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,1.0
|
| 306 |
+
0.0,,0.0,,,0.0,1.0,,,,,TOX27310,Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,
|
| 307 |
+
0.0,,0.0,0.0,,0.0,,0.0,0.0,,1.0,TOX27316,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,1.0
|
| 308 |
+
0.0,0.0,0.0,,,1.0,1.0,,,1.0,,TOX27315,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,
|
| 309 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27319,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2,0.0
|
| 310 |
+
0.0,0.0,,,,0.0,0.0,1.0,0.0,,0.0,TOX27318,NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21,
|
| 311 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27539,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,0.0
|
| 312 |
+
0.0,,,,,1.0,1.0,1.0,1.0,1.0,1.0,TOX26903,N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1,1.0
|
| 313 |
+
0.0,,,,,0.0,0.0,,,1.0,1.0,TOX26576,CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,1.0
|
| 314 |
+
0.0,0.0,0.0,,0.0,,,0.0,1.0,,,TOX12518,O=c1ssc(Cl)c1Cl,1.0
|
| 315 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,,,0.0,TOX330,Nc1ccccc1C(=O)OCC=Cc1ccccc1,
|
| 316 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX615,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.0
|
| 317 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX886,COC(=O)C(c1ccccc1)C1CCCCN1,0.0
|
| 318 |
+
1.0,0.0,0.0,,,0.0,,,0.0,1.0,1.0,TOX3322,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,1.0
|
| 319 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3325,CN1CCN2c3ncccc3Cc3ccccc3C2C1,
|
| 320 |
+
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25153,Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0.0
|
| 321 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,,,,,TOX25152,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,
|
| 322 |
+
0.0,0.0,,,,0.0,0.0,0.0,,1.0,0.0,TOX25150,O=c1c2ccccc2[se]n1-c1ccccc1,
|
| 323 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28502,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0
|
| 324 |
+
0.0,,,1.0,,1.0,1.0,1.0,,0.0,1.0,TOX28505,C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,
|
| 325 |
+
0.0,0.0,,0.0,0.0,0.0,,,,0.0,1.0,TOX28504,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,
|
| 326 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25201,NC1CCN(c2cccc(Cl)n2)CC1,0.0
|
| 327 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14376,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,0.0
|
| 328 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1455,O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0
|
| 329 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX1457,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,
|
| 330 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5774,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0.0
|
| 331 |
+
,,,,,,,,0.0,,,TOX31573,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,0.0
|
| 332 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27141,O=C1CCCCCCCCCCCCCC1,0.0
|
| 333 |
+
0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29269,Cc1nc2ccccc2c(=O)o1,0.0
|
| 334 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3740,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,0.0
|
| 335 |
+
0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX12722,c1nc[n-]n1,0.0
|
| 336 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6544,O=c1nn[nH]c2ccccc12,0.0
|
| 337 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5819,c1ccc(COCc2ccccc2)cc1,0.0
|
| 338 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5818,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.0
|
| 339 |
+
0.0,,0.0,,,0.0,0.0,1.0,,1.0,,TOX3110,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,
|
| 340 |
+
0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX24303,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],
|
| 341 |
+
0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,TOX674,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,
|
| 342 |
+
0.0,,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX13674,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,
|
| 343 |
+
0.0,,0.0,,,0.0,0.0,0.0,,0.0,0.0,TOX678,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,0.0
|
| 344 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25833,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0
|
| 345 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25835,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,1.0
|
| 346 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25839,CC[C@@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O,
|
| 347 |
+
0.0,0.0,,,0.0,0.0,,1.0,1.0,,0.0,TOX535,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,
|
| 348 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2798,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.0
|
| 349 |
+
0.0,0.0,,0.0,,0.0,,0.0,,0.0,,TOX28979,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,
|
| 350 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,,,,TOX28973,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0
|
| 351 |
+
0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX28976,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,
|
| 352 |
+
0.0,,,,,,,,,1.0,1.0,TOX28977,CO.COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,
|
| 353 |
+
0.0,,,,,0.0,,,0.0,,,TOX26726,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,0.0
|
| 354 |
+
,,,,,,,,0.0,,,TOX28975,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,1.0
|
| 355 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27084,CC(=O)c1ccc[nH]1,0.0
|
| 356 |
+
0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,1.0,,TOX22261,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,
|
| 357 |
+
0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX26979,O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,1.0
|
| 358 |
+
0.0,,0.0,1.0,1.0,1.0,,0.0,,1.0,1.0,TOX26970,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,
|
| 359 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26977,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0.0
|
| 360 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX20688,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,
|
| 361 |
+
0.0,,1.0,0.0,0.0,,,1.0,0.0,1.0,1.0,TOX20682,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,1.0
|
| 362 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20685,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.0
|
| 363 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20687,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0.0
|
| 364 |
+
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,TOX26012,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,
|
| 365 |
+
,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26011,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,
|
| 366 |
+
0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX26687,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.0
|
| 367 |
+
,,,,,,,,0.0,,,TOX26685,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,
|
| 368 |
+
0.0,,,,,,,,,,,TOX26683,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)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,
|
| 369 |
+
,,,,,,,,0.0,,,TOX26681,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,0.0
|
| 370 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2892,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,
|
| 371 |
+
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,,TOX2898,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,
|
| 372 |
+
0.0,0.0,0.0,,,0.0,,,0.0,1.0,,TOX796,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,
|
| 373 |
+
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX21799,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,
|
| 374 |
+
0.0,,,,,,,0.0,1.0,1.0,,TOX27379,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,
|
| 375 |
+
0.0,,0.0,,,0.0,0.0,0.0,,0.0,,TOX27371,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,1.0
|
| 376 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,1.0,,TOX27372,CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1,
|
| 377 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27375,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,0.0
|
| 378 |
+
0.0,0.0,1.0,,,0.0,,0.0,0.0,1.0,,TOX27374,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,
|
| 379 |
+
0.0,,0.0,,,,,,,,,TOX27377,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,
|
| 380 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27376,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,0.0
|
| 381 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,,TOX26029,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,1.0
|
| 382 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26022,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,
|
| 383 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26023,NS(=O)(=O)Cc1noc2ccccc12,0.0
|
| 384 |
+
0.0,,0.0,1.0,,0.0,,0.0,,1.0,,TOX312,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,1.0
|
| 385 |
+
0.0,0.0,1.0,,,,,0.0,,1.0,0.0,TOX862,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1.0
|
| 386 |
+
,,,,,,,,0.0,,,TOX31459,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,0.0
|
| 387 |
+
,,,,,,,,0.0,,,TOX31458,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,0.0
|
| 388 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28744,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,1.0
|
| 389 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28747,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,0.0
|
| 390 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28748,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0.0
|
| 391 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25131,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0.0
|
| 392 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25133,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,
|
| 393 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25132,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,1.0
|
| 394 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX25136,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0.0
|
| 395 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14392,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,0.0
|
| 396 |
+
,,,,,,,,0.0,,,TOX31632,O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,0.0
|
| 397 |
+
,,,,,,,,0.0,,,TOX31637,Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,
|
| 398 |
+
,,,,,,,,0.0,,,TOX31635,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,0.0
|
| 399 |
+
,,,,,,,,0.0,,,TOX31638,CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1,1.0
|
| 400 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28569,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,
|
| 401 |
+
0.0,0.0,,,,0.0,0.0,0.0,1.0,1.0,0.0,TOX24668,CC1=Nc2ccc3ccccc3c2C1(C)C,0.0
|
| 402 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24849,Nc1nc(=S)[nH][nH]1,0.0
|
| 403 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24842,C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,0.0
|
| 404 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21886,CNC(=O)Oc1ccccc1C1OCCO1,0.0
|
| 405 |
+
,,,,,,,,0.0,,,TOX31516,CC(Cc1ccccc1)N(C)Cc1ccco1,0.0
|
| 406 |
+
,,,,,,,,0.0,,,TOX31512,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,0.0
|
| 407 |
+
,,,,,,,,0.0,,,TOX31511,CCOc1ccccc1OCC1CNCCO1,0.0
|
| 408 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2,0.0
|
| 409 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27168,CC1(C)C2CCC3(C2)[C@H]1C(=O)CCC3(C)C,0.0
|
| 410 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX4048,COS(=O)(=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C,1.0
|
| 411 |
+
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX22052,C1=Cc2ccccc2C1,0.0
|
| 412 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26742,N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1,1.0
|
| 413 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26217,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,
|
| 414 |
+
0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,0.0
|
| 415 |
+
0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,TOX26744,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,0.0
|
| 416 |
+
0.0,0.0,0.0,0.0,,0.0,,0.0,,,1.0,TOX26749,CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,
|
| 417 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26748,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0
|
| 418 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25324,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,
|
| 419 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX474,O=C1CCc2ccccc2O1,0.0
|
| 420 |
+
0.0,0.0,0.0,,,0.0,,0.0,,0.0,1.0,TOX470,c1cc(OCC2CO2)cc(OCC2CO2)c1,1.0
|
| 421 |
+
,,,,,,,,1.0,,,TOX25583,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,
|
| 422 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25585,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,
|
| 423 |
+
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX25587,C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1,0.0
|
| 424 |
+
1.0,1.0,0.0,,1.0,1.0,,0.0,1.0,,,TOX3794,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0
|
| 425 |
+
0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,1.0,0.0,TOX3796,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,1.0
|
| 426 |
+
0.0,,0.0,0.0,,0.0,,0.0,,,0.0,TOX25856,O=C(O)CN(CC(=O)O)CC1=CC2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,
|
| 427 |
+
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1795,O=c1c2ccccc2oc2ccccc12,0.0
|
| 428 |
+
0.0,,,1.0,,0.0,,0.0,1.0,,1.0,TOX1243,CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,1.0
|
| 429 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1244,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(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,0.0
|
| 430 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,,1.0,TOX1248,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,1.0
|
| 431 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28955,CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1,
|
| 432 |
+
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,TOX28959,O=C(O)c1cccc(/C=C2/C[C@H]3[C@H](C[C@@H](O)[C@@H]3/C=C/[C@@H](O)C3CCCCC3)O2)c1,
|
| 433 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,0.0,TOX451,S=C(NC1CCCCC1)NC1CCCCC1,
|
| 434 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26917,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,
|
| 435 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26914,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,0.0
|
| 436 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26913,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,
|
| 437 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26910,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,1.0
|
| 438 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26911,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,0.0
|
| 439 |
+
0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX20372,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,0.0
|
| 440 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6029,CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1,0.0
|
| 441 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26194,O=C1CCCCC1CN1CCCCC1,
|
| 442 |
+
0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26627,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,
|
| 443 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26193,Cc1ccc2c(c1)C1CN(C)CCC1N2,0.0
|
| 444 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26191,O=C(OC1CN2CCC1CC2)c1ccccc1,
|
| 445 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2872,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0.0
|
| 446 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2870,N[C@@H]1CONC1=O,0.0
|
| 447 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2871,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.0
|
| 448 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27359,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,0.0
|
| 449 |
+
0.0,0.0,,,,0.0,,0.0,0.0,0.0,0.0,TOX27358,COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,
|
| 450 |
+
0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX27605,O=C(C=Cc1ccccc1)OCCc1ccccc1,0.0
|
| 451 |
+
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX27355,NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,
|
| 452 |
+
,,,,,,,,0.0,,,TOX26000,C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C,0.0
|
| 453 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26003,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,
|
| 454 |
+
0.0,,,,,0.0,1.0,,,1.0,1.0,TOX26008,CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O,
|
| 455 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,TOX26009,CC1=C2N=C(C=C3N=C(C(C)=C4N([Co+]C[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H](n5cnc6cc(C)c(C)cc65)[C@@H]4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,
|
| 456 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3097,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,
|
| 457 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3096,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.0
|
| 458 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3095,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,0.0
|
| 459 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TOX23988,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,
|
| 460 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX598,O=S1(=O)OCCO1,0.0
|
| 461 |
+
0.0,0.0,,,,0.0,,0.0,0.0,,0.0,TOX22584,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,
|
| 462 |
+
0.0,,0.0,,,0.0,,0.0,,,,TOX14401,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,0.0
|
| 463 |
+
0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,TOX25119,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,
|
| 464 |
+
0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,TOX25118,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,
|
| 465 |
+
0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX25117,Clc1ccccc1-c1nc(-c2ccncc2)no1,1.0
|
| 466 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,TOX25116,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0.0
|
| 467 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4152,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,0.0
|
| 468 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25112,c1cc2c(c(NC3=NCCN3)c1)CCCC2,
|
| 469 |
+
0.0,,0.0,,,,,0.0,,1.0,,TOX9241,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,
|
| 470 |
+
0.0,,1.0,,1.0,1.0,,0.0,,,0.0,TOX28768,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,
|
| 471 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28762,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0
|
| 472 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX28761,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,0.0
|
| 473 |
+
0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,TOX28765,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,0.0
|
| 474 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28764,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,0.0
|
| 475 |
+
,,,,,,,,0.0,,,TOX28891,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O,0.0
|
| 476 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,,,TOX28893,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,
|
| 477 |
+
0.0,,1.0,,,0.0,0.0,0.0,,,,TOX28545,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1,
|
| 478 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,TOX24869,c1ccc(CCCc2ccncc2)cc1,
|
| 479 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX28540,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,
|
| 480 |
+
0.0,0.0,,,0.0,0.0,1.0,0.0,,,,TOX20760,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,
|
| 481 |
+
,,,,,,,,0.0,,,TOX31535,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,0.0
|
| 482 |
+
,,,,,,,,0.0,,,TOX31532,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,0.0
|
| 483 |
+
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX3636,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,1.0
|
| 484 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7981,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0.0
|
| 485 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX26728,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,
|
| 486 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26239,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,
|
| 487 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26721,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC,0.0
|
| 488 |
+
1.0,1.0,,,1.0,0.0,0.0,,,0.0,0.0,TOX26722,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1,
|
| 489 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26725,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,
|
| 490 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26724,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,1.0
|
| 491 |
+
0.0,,0.0,,,0.0,,,0.0,0.0,1.0,TOX27283,CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2C[C@H]2C(=O)N3C)[C@H](c2ccccc2)N1,0.0
|
| 492 |
+
1.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,,1.0,TOX14186,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,
|
| 493 |
+
0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,,0.0,TOX5581,CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1,
|
| 494 |
+
0.0,,0.0,0.0,0.0,0.0,1.0,0.0,,1.0,1.0,TOX12589,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,
|
| 495 |
+
0.0,,,,,,,0.0,0.0,,1.0,TOX12580,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,1.0
|
| 496 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,1.0,0.0,1.0,TOX24309,c1cnc2c(c1)ccc1cccnc12,
|
| 497 |
+
0.0,,1.0,,,0.0,,,0.0,1.0,0.0,TOX26309,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.0
|
| 498 |
+
1.0,1.0,0.0,0.0,1.0,0.0,,0.0,,0.0,,TOX103,O1[As]2O[As]3O[As]1O[As](O2)O3,
|
| 499 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX452,C1C2OC2C2C1C1CC2C2OC12,0.0
|
| 500 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21117,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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0.0
|
| 501 |
+
0.0,0.0,0.0,,,0.0,,0.0,,1.0,,TOX21115,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(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,
|
| 502 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3510,CCC1(c2ccccc2)C(=O)NCNC1=O,0.0
|
| 503 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7358,O=C1[N-]C(=O)c2ccccc21,0.0
|
| 504 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28936,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,
|
| 505 |
+
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28937,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,
|
| 506 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28933,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,0.0
|
| 507 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28930,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,
|
| 508 |
+
0.0,,0.0,,,0.0,,,,1.0,,TOX28939,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2,
|
| 509 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14212,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,0.0
|
| 510 |
+
0.0,1.0,,,,,,,,0.0,1.0,TOX20579,C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21,
|
| 511 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25709,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0.0
|
| 512 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25703,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0.0
|
| 513 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,TOX25700,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,
|
| 514 |
+
,,,,,,,,0.0,,,TOX25874,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,0.0
|
| 515 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6178,O=c1nc([O-])n(Cl)c(=O)n1Cl,0.0
|
| 516 |
+
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX2855,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,
|
| 517 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26394,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0.0
|
| 518 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26395,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,0.0
|
| 519 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26396,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0
|
| 520 |
+
0.0,,0.0,0.0,,0.0,,0.0,,0.0,0.0,TOX2601,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,1.0
|
| 521 |
+
0.0,,,,,0.0,1.0,1.0,0.0,1.0,1.0,TOX21752,C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1,
|
| 522 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27622,O=C1CCCCCCCCCCCCCCCO1,0.0
|
| 523 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27628,C1CCC(SSC2CCCCC2)CC1,0.0
|
| 524 |
+
0.0,0.0,,,,0.0,,0.0,1.0,,0.0,TOX26069,O=C(Oc1cccc2cccnc12)c1ccccc1,1.0
|
| 525 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7515,C1=CCC2CC=CC2C1,
|
| 526 |
+
0.0,,1.0,,1.0,0.0,0.0,1.0,1.0,1.0,1.0,TOX13757,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.0
|
| 527 |
+
,,,,,,,,1.0,,,TOX26675,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1.0
|
| 528 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25287,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0.0
|
| 529 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0.0
|
| 530 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12442,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,0.0
|
| 531 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12113,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,0.0
|
| 532 |
+
0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX710,c1ccc(NNc2ccccc2)cc1,0.0
|
| 533 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,TOX5021,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,
|
| 534 |
+
,,,,,,,,0.0,,,TOX3140,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,0.0
|
| 535 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27828,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,
|
| 536 |
+
0.0,0.0,,,,0.0,0.0,1.0,0.0,,0.0,TOX27824,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,
|
| 537 |
+
0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27820,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,1.0
|
| 538 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28701,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,
|
| 539 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX28702,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,1.0
|
| 540 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28705,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,
|
| 541 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28707,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,0.0
|
| 542 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28708,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0
|
| 543 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24626,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1.0
|
| 544 |
+
,0.0,1.0,1.0,1.0,0.0,0.0,1.0,0.0,,0.0,TOX10423,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,1.0
|
| 545 |
+
0.0,,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,TOX4081,O=C(O)C1C2CCC(O2)C1C(=O)O,
|
| 546 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27258,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0
|
| 547 |
+
0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,,0.0,TOX27259,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,0.0
|
| 548 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX27252,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@H](O)[C@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,0.0
|
| 549 |
+
0.0,0.0,0.0,,0.0,,1.0,,0.0,,1.0,TOX27253,CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12,1.0
|
| 550 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,TOX27251,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,
|
| 551 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,1.0
|
| 552 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX27255,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1,
|
| 553 |
+
0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,TOX26252,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,
|
| 554 |
+
0.0,0.0,1.0,1.0,1.0,0.0,0.0,1.0,,1.0,0.0,TOX26255,C(=Cc1ccncc1)c1ccccc1,
|
| 555 |
+
0.0,0.0,1.0,,1.0,,0.0,1.0,,,0.0,TOX26254,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,
|
| 556 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26709,CC1CCCCN1CCCOC(=O)c1ccccc1,
|
| 557 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26259,O=C1CC[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)N1,
|
| 558 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26702,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,
|
| 559 |
+
0.0,,1.0,,0.0,0.0,0.0,1.0,1.0,1.0,0.0,TOX3201,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1.0
|
| 560 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28671,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,0.0
|
| 561 |
+
0.0,,0.0,,,,,,,,,TOX120,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,1.0
|
| 562 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3281,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,
|
| 563 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,TOX21178,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O,0.0
|
| 564 |
+
,,0.0,,,,,,0.0,1.0,0.0,TOX3532,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,
|
| 565 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3533,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,
|
| 566 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25090,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0.0
|
| 567 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25094,C1CNCCN1.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,
|
| 568 |
+
0.0,,0.0,,0.0,,,0.0,,,1.0,TOX28919,CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1,
|
| 569 |
+
0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,,,0.0,TOX28910,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,
|
| 570 |
+
1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20554,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0.0
|
| 571 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25892,COc1ccc(-c2cc(=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,
|
| 572 |
+
1.0,,0.0,,0.0,0.0,0.0,,,1.0,1.0,TOX25895,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,
|
| 573 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX2839,CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,
|
| 574 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2835,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0.0
|
| 575 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26062,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,
|
| 576 |
+
,,,,,,,,0.0,,,TOX1096,c1ccc2sc(SN3CCOCC3)nc2c1,0.0
|
| 577 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3688,CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0
|
| 578 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27029,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,0.0
|
| 579 |
+
0.0,,0.0,,,0.0,,0.0,,1.0,1.0,TOX21772,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,1.0
|
| 580 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27399,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,0.0
|
| 581 |
+
0.0,0.0,1.0,0.0,,0.0,,0.0,,0.0,0.0,TOX27391,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,
|
| 582 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7826,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-])OC1CCCCC1,0.0
|
| 583 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22602,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,
|
| 584 |
+
0.0,0.0,0.0,1.0,,0.0,,,0.0,,0.0,TOX2980,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,
|
| 585 |
+
1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX803,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0.0
|
| 586 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX557,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,
|
| 587 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25267,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0.0
|
| 588 |
+
0.0,,0.0,0.0,0.0,,,0.0,,1.0,,TOX4608,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,0.0
|
| 589 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25262,CCC1(CC)C(=O)C=CNC1=O,0.0
|
| 590 |
+
0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX3050,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,0.0
|
| 591 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2016,C1CN2CCN1CC2,0.0
|
| 592 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6252,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,0.0
|
| 593 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX6251,c1ccc(P(c2ccccc2)c2ccccc2)cc1,
|
| 594 |
+
,,,,,,,,0.0,,,TOX27802,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,
|
| 595 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,TOX27806,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,
|
| 596 |
+
0.0,0.0,,0.0,0.0,0.0,,,0.0,,,TOX27809,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,1.0
|
| 597 |
+
0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,0.0,TOX28727,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1,1.0
|
| 598 |
+
0.0,,0.0,,,0.0,,,,0.0,,TOX28724,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,
|
| 599 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28723,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,0.0
|
| 600 |
+
0.0,0.0,,,0.0,0.0,,0.0,0.0,,0.0,TOX28722,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,0.0
|
| 601 |
+
0.0,0.0,,,,0.0,1.0,0.0,0.0,0.0,0.0,TOX28721,CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,1.0
|
| 602 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21091,C1CCc2nnnn2CC1,
|
| 603 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28729,CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,0.0
|
| 604 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28728,Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,
|
| 605 |
+
,,,,,,,,0.0,,,TOX28588,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],0.0
|
| 606 |
+
0.0,1.0,,,,0.0,1.0,1.0,,1.0,1.0,TOX21897,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],
|
| 607 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28586,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,0.0
|
| 608 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28585,C[C@H]1CNCCc2ccc(Cl)cc21,0.0
|
| 609 |
+
0.0,,,,,0.0,,,,1.0,,TOX26858,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,
|
| 610 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20727,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,0.0
|
| 611 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX20721,O=C1CCC(C2CCCCC2)CC1,
|
| 612 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX27270,O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,1.0
|
| 613 |
+
0.0,,0.0,,,0.0,,,1.0,,,TOX27271,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,1.0
|
| 614 |
+
0.0,0.0,0.0,1.0,,,,0.0,0.0,0.0,0.0,TOX27272,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,1.0
|
| 615 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27274,CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,0.0
|
| 616 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27276,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,
|
| 617 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27278,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,0.0
|
| 618 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27279,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,0.0
|
| 619 |
+
0.0,,1.0,,,0.0,,,0.0,1.0,,TOX26277,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,1.0
|
| 620 |
+
,,,,,,,,0.0,,,TOX26271,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,0.0
|
| 621 |
+
1.0,0.0,1.0,,,0.0,0.0,1.0,0.0,1.0,0.0,TOX26279,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,
|
| 622 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24532,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,0.0
|
| 623 |
+
0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,,0.0,TOX5892,c1ccc(Nc2cccc3ccccc23)cc1,0.0
|
| 624 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,1.0
|
| 625 |
+
0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,1.0,TOX3557,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0.0
|
| 626 |
+
1.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX3552,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,
|
| 627 |
+
0.0,,0.0,1.0,,,,0.0,1.0,1.0,1.0,TOX14181,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
|
| 628 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3551,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0.0
|
| 629 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28993,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.0
|
| 630 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25523,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0
|
| 631 |
+
0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,,,TOX25529,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,
|
| 632 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14252,CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O,0.0
|
| 633 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25742,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,1.0
|
| 634 |
+
0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX25743,Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,1.0
|
| 635 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX1778,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,0.0
|
| 636 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2607,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.0
|
| 637 |
+
1.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26639,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,0.0
|
| 638 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX26637,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,
|
| 639 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,TOX2810,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,
|
| 640 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2812,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,
|
| 641 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2817,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,
|
| 642 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,,1.0,0.0,TOX4126,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,
|
| 643 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4124,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,0.0
|
| 644 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27663,c1coc(Cn2cccc2)c1,0.0
|
| 645 |
+
0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,,0.0,TOX22622,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,0.0
|
| 646 |
+
,,,,,,,,0.0,,,TOX26536,O=C(O)[C@@H]1CSCN1,0.0
|
| 647 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14803,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,0.0
|
| 648 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25240,CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,
|
| 649 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25245,Nc1nc2cc(Cl)ccc2o1,0.0
|
| 650 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25244,O=C1NCCN1c1ncc([N+](=O)[O-])s1,
|
| 651 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3032,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,
|
| 652 |
+
1.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3037,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,1.0
|
| 653 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.0
|
| 654 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX3386,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,0.0
|
| 655 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4145,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,0.0
|
| 656 |
+
0.0,,,,,1.0,,1.0,,,,TOX5065,C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,
|
| 657 |
+
0.0,,,1.0,,,,0.0,1.0,1.0,,TOX27869,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,1.0
|
| 658 |
+
0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX24597,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,0.0
|
| 659 |
+
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX24593,c1ccc(C[n+]2cccc3ccccc32)cc1,1.0
|
| 660 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4739,C=C1CCC=C(C)CC[C@@H]2[C@@H]1CC2(C)C,0.0
|
| 661 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX17478,Cc1cccc2sc3nncn3c12,1.0
|
| 662 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX22360,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0.0
|
| 663 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2973,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0
|
| 664 |
+
,,,,,,,,0.0,,,TOX31482,O=C(O)c1ccccc1NCCc1ccccc1,0.0
|
| 665 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX160,Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,0.0
|
| 666 |
+
0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,TOX4299,C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,1.0
|
| 667 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3713,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0.0
|
| 668 |
+
0.0,0.0,0.0,,,0.0,1.0,0.0,1.0,1.0,1.0,TOX3719,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
|
| 669 |
+
0.0,0.0,0.0,,,0.0,,0.0,,,0.0,TOX3571,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,
|
| 670 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3576,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,
|
| 671 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25508,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,0.0
|
| 672 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12610,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,
|
| 673 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12615,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,0.0
|
| 674 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25762,CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,
|
| 675 |
+
1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,TOX2999,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,0.0
|
| 676 |
+
0.0,0.0,,,0.0,,0.0,0.0,0.0,,,TOX25863,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,0.0
|
| 677 |
+
0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX6505,O=C1OC(=O)c2cccc3cccc1c23,
|
| 678 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24904,Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N,0.0
|
| 679 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18852,O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,0.0
|
| 680 |
+
0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,,0.0,TOX20484,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C,0.0
|
| 681 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27687,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0
|
| 682 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27686,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21,
|
| 683 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4107,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,0.0
|
| 684 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26332,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,1.0
|
| 685 |
+
,,,,,,,,0.0,,,TOX26887,CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O,0.0
|
| 686 |
+
1.0,1.0,0.0,,,,,,0.0,,0.0,TOX26889,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,
|
| 687 |
+
0.0,0.0,,,,0.0,,0.0,0.0,,0.0,TOX26088,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,
|
| 688 |
+
0.0,,0.0,0.0,,0.0,0.0,0.0,,,,TOX26083,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,
|
| 689 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26086,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0.0
|
| 690 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,1.0,TOX26556,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,
|
| 691 |
+
0.0,,0.0,0.0,1.0,,,0.0,,0.0,1.0,TOX26557,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,
|
| 692 |
+
0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX26555,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,0.0
|
| 693 |
+
0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,TOX26553,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,
|
| 694 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24745,CC1(C)C(=O)C(C)(C)C1=O,0.0
|
| 695 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2927,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0
|
| 696 |
+
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25220,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.0
|
| 697 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25222,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,
|
| 698 |
+
0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25224,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,0.0
|
| 699 |
+
0.0,0.0,,0.0,1.0,,0.0,0.0,,0.0,0.0,TOX25226,O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1,
|
| 700 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX22508,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,
|
| 701 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2361,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0
|
| 702 |
+
1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX2367,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,0.0
|
| 703 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0.0
|
| 704 |
+
,,,,,,,,0.0,,,TOX25194,C1COC(NC(C2CC2)C2CC2)=N1,0.0
|
| 705 |
+
,,,,,,,,0.0,,,TOX25190,c1ccc2nc(N3CCNCC3)ccc2c1,0.0
|
| 706 |
+
0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25198,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0.0
|
| 707 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25998,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)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,
|
| 708 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27845,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,0.0
|
| 709 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24575,O=C(C(Cl)Cl)N1CCOC12CCCCC2,1.0
|
| 710 |
+
0.0,,1.0,,0.0,,,0.0,,,1.0,TOX3909,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,
|
| 711 |
+
0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX3908,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,1.0
|
| 712 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX3901,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,0.0
|
| 713 |
+
0.0,1.0,1.0,0.0,0.0,,1.0,0.0,1.0,,1.0,TOX3907,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,1.0
|
| 714 |
+
0.0,,1.0,,,,,0.0,,,,TOX20270,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,1.0
|
| 715 |
+
0.0,,0.0,,,,,0.0,0.0,,1.0,TOX27542,CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,1.0
|
| 716 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27543,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,0.0
|
| 717 |
+
0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX26145,CC(Cc1ccccc1)NCc1ccccc1Cl,0.0
|
| 718 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26147,O=C(CN1CCNCC1)NC1CCCCC1,0.0
|
| 719 |
+
0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,,TOX26140,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,1.0
|
| 720 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26142,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0.0
|
| 721 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,1.0,TOX24342,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,0.0
|
| 722 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,0.0,TOX4902,CN1CSC(=S)N(C)C1,1.0
|
| 723 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28648,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,0.0
|
| 724 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3775,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,0.0
|
| 725 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28531,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,
|
| 726 |
+
0.0,0.0,1.0,,,0.0,,0.0,,1.0,,TOX3593,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,
|
| 727 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3591,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,0.0
|
| 728 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3594,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,
|
| 729 |
+
0.0,,0.0,,,,,,1.0,,,TOX14742,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,
|
| 730 |
+
0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,TOX28537,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,
|
| 731 |
+
0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,TOX25566,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,
|
| 732 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25562,CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0
|
| 733 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25563,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1,
|
| 734 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25560,C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,
|
| 735 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX25561,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],
|
| 736 |
+
0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX12630,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1,0.0
|
| 737 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.0
|
| 738 |
+
0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX12637,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,0.0
|
| 739 |
+
0.0,,,,,,,0.0,0.0,1.0,1.0,TOX12638,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,1.0
|
| 740 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25785,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,
|
| 741 |
+
0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1,0.0
|
| 742 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX16999,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,
|
| 743 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24961,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,0.0
|
| 744 |
+
,,1.0,,0.0,,,1.0,0.0,1.0,1.0,TOX11800,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.0
|
| 745 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27045,C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C,0.0
|
| 746 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27041,C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1[O-],0.0
|
| 747 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1195,O=S1(=O)CCCO1,0.0
|
| 748 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28551,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-],
|
| 749 |
+
0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,,,TOX12649,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,
|
| 750 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4166,O=C1C=CC(=O)O1,0.0
|
| 751 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4164,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,0.0
|
| 752 |
+
0.0,0.0,,,,0.0,0.0,0.0,0.0,,0.0,TOX12640,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,1.0
|
| 753 |
+
0.0,,,,,0.0,,,,,,TOX26318,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,
|
| 754 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX26319,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1,
|
| 755 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26313,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,
|
| 756 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26315,CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,
|
| 757 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,TOX26578,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,
|
| 758 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26570,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.0
|
| 759 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25206,O=c1[nH]oc2c1CCNC2,0.0
|
| 760 |
+
0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,TOX25205,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1.0
|
| 761 |
+
0.0,,1.0,,,1.0,,,1.0,,,TOX25204,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,
|
| 762 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25209,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,0.0
|
| 763 |
+
0.0,1.0,1.0,,1.0,,1.0,,1.0,1.0,1.0,TOX29127,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,
|
| 764 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX23782,O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,
|
| 765 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX25978,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,
|
| 766 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24559,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0
|
| 767 |
+
0.0,,,,,,,0.0,0.0,,1.0,TOX21070,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,
|
| 768 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX792,O=c1ccc(=O)[nH][nH]1,0.0
|
| 769 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0.0
|
| 770 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3692,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,
|
| 771 |
+
,,,,,,,,0.0,,,TOX3697,CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,
|
| 772 |
+
0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28693,CN(C)CCOc1ccccc1Cc1ccccc1.Nc1ccc(C(=O)O)c(O)c1,
|
| 773 |
+
0.0,,,,,1.0,,1.0,,1.0,,TOX28690,COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2,
|
| 774 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28695,CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1,
|
| 775 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28694,C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12,
|
| 776 |
+
0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX28699,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,
|
| 777 |
+
,,,,,,,,0.0,,,TOX25957,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,
|
| 778 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6148,CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,0.0
|
| 779 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25486,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0.0
|
| 780 |
+
0.0,,0.0,,0.0,0.0,,,,1.0,1.0,TOX26787,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,
|
| 781 |
+
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26786,CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,0.0
|
| 782 |
+
0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX26783,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,
|
| 783 |
+
1.0,1.0,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,TOX26782,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,
|
| 784 |
+
0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26780,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,0.0
|