5287596 -OEChem-12091916033D 57 59 0 1 0 0 0 0 0999 V2000 4.1513 0.6175 -1.8046 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 5.2576 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 1.1824 1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 -0.5017 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 0.1702 -2.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 1.7322 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 0.5685 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 0.3524 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -4.0619 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -6.4373 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -5.5195 1.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 1.7876 -0.6821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6524 3.2729 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 3.9233 0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4056 3.0437 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.1501 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.5898 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.0923 -0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0930 -1.5785 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 0.7475 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -2.4115 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 0.1414 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -3.8917 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 0.3534 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 0.7474 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 0.5771 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 0.9832 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 0.6454 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -5.2752 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 1.0462 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 0.8798 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 1.2469 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 3.6225 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 3.5300 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 3.9128 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 3.4070 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 2.9672 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 0.3982 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.5947 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 5.7403 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.6661 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 -2.0033 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -2.3244 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -2.0276 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6882 -0.2008 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 1.0201 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.5090 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -4.2839 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -4.4275 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 1.1140 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 0.5169 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 1.2277 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 0.9320 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -7.3383 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -6.4403 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -6.4607 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -4.7611 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 23 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 29 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > DB02812 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXDAVYUFYPFGDX-SNPRPXQTSA-N/SDF?record_type=3d > [H]N([H])C(=NCCC[C@H](N([H])C(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H] > InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1 > VXDAVYUFYPFGDX-SNPRPXQTSA-N > C20H26N6O4S > 446.523 > 446.17362404 > 8 > 57 > 46.337256510382595 > 1 > 4 > 0 > 0 > (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide > -0.01 > -1.0663949550604053 > -3.49 > 1 > 3 > 1 > 14.816997433526502 > 12.2681806411242 > 11.054384079711545 > 164.0 > 113.74350000000003 > 8 > 1 > 1.44e-01 g/l > [(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate > 0 $$$$