446504 -OEChem-02092012213D 50 51 0 1 0 0 0 0 0999 V2000 -0.2518 -1.8278 0.0378 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -2.4610 1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -2.6172 -1.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.6199 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -1.4750 2.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 0.4693 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -0.4243 -0.0333 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8274 -0.7604 1.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 4.1118 0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -0.6010 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2871 -1.2126 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.5847 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -1.4213 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -0.3763 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -1.4503 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -1.1380 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.9827 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.3690 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -0.3832 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 2.4247 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 2.8432 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -0.8259 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 0.1600 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -0.0614 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 3.7238 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 4.5201 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 0.2043 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 0.3775 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -2.2296 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 0.3290 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 0.5753 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -1.8541 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.1020 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -0.4706 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -0.3294 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.6478 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -0.8081 -3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 0.2243 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -1.9615 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -0.2117 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.7896 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.5446 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -1.0371 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 0.7527 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 4.1012 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 5.5411 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -0.7771 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4921 0.7019 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 -0.8658 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 0.6359 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > DB07556 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BSIZUMJRKYHEBR-QGZVFWFLSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)[C@H](C(C)C)C(=O)NO > InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1 > BSIZUMJRKYHEBR-QGZVFWFLSA-N > C18H23N3O5S > 393.457 > 393.135841551 > 6 > 50 > -0.01275214924360166 > 39.17193845320503 > 1 > 2 > 0 > 1 > (2R)-N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanamide > 1.02 > 1.4998765726666674 > -3.88 > 0 > 0 > 2 > 0 > 16.754762951881336 > 8.709732730609344 > 4.8080986786943045 > 108.83 > 100.0891 > 7 > 1 > 5.25e-02 g/l > 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$