11547499 -OEChem-10051722403D 62 64 0 1 0 0 0 0 0999 V2000 2.4325 -5.3090 -0.0602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.3780 -1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 -2.5386 -1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 2.7509 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 4.7789 -0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 0.0951 1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 0.1247 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -1.2866 0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -1.7950 0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 0.2168 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.4283 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 0.7418 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.6098 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 1.4284 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 3.0713 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 2.3297 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 3.9568 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 3.7633 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.5606 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -2.2348 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -2.8839 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -2.0698 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -4.2654 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -2.6371 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 1.6130 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 2.5852 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2007 -4.8328 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -4.0187 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -0.4648 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 3.9586 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -0.3677 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.7895 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 6.0805 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 1.1895 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 1.5744 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 0.6536 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 1.9964 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 3.1661 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 3.4486 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 2.3698 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 1.9144 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 3.8061 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 5.0058 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 4.3986 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 4.1403 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.2034 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -0.3639 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -0.1941 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -1.0980 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -1.0025 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 1.7614 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 1.8194 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 2.1814 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -5.9073 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -4.4918 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 4.4272 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 3.8671 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 -2.2918 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 1.8831 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 6.5789 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 6.0308 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 6.6641 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 59 1 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 29 2 0 0 0 0 7 31 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 10 25 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 11 32 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DB12113 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FUCKCIVGBCBZNP-MRXNPFEDSA-N/SDF?record_type=3d > COC[C@H](O)CN1C(=O)C=NN(C1=O)C1=CC=C(Cl)C(=C1)C(=O)NCC1(O)CCCCCC1 > InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1 > FUCKCIVGBCBZNP-MRXNPFEDSA-N > C22H29ClN4O6 > 480.95 > 480.1775624 > 7 > 62 > 49.046712748996484 > 1 > 3 > 0 > 0 > 2-chloro-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}-N-[(1-hydroxycycloheptyl)methyl]benzamide > 1.19 > 1.7518126569999997 > -3.79 > 1 > 3 > 0 > 13.94243390082406 > 13.016454466371087 > -1.2673837768586225 > 131.77 > 121.17589999999997 > 8 > 1 > 7.85e-02 g/l > 2-chloro-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl}-N-[(1-hydroxycycloheptyl)methyl]benzamide > 0 $$$$