449471 -OEChem-12241909233D 56 57 0 1 0 0 0 0 0999 V2000 -0.5081 -0.8504 -0.1692 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 3.5466 -1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 0.0617 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 4.8927 -1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 5.4363 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -3.2445 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -4.2208 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 1.8695 0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.0264 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 2.8099 1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 0.8260 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6065 0.0485 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 3.5032 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 4.0392 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 3.3234 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9498 3.1544 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -2.3419 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.5130 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.0633 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.7799 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -2.6145 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -3.7070 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -0.4081 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -3.9862 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -4.5275 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 4.6486 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -2.0528 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 0.1328 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 -2.0025 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 -0.6879 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 -3.2660 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 1.3073 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -0.6761 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 0.7486 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 4.2103 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 2.5505 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 4.0989 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 5.0546 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 1.6422 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 2.6142 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.7153 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -2.1454 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -4.1469 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -1.0495 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.2844 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -4.6464 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -5.5900 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -2.6754 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.9004 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 2.6522 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 1.1932 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -2.2548 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -1.5688 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 -0.2662 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 5.7563 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -4.0764 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 55 1 0 0 0 0 5 26 2 0 0 0 0 6 31 1 0 0 0 0 6 56 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 39 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 26 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > DB03885 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IHZCIRSQSFPOLH-IRXDYDNUSA-N/SDF?record_type=3d > [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC2=CC=CC=C12)C(=O)N([H])CC(O)=O)C(O)=O > InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1 > IHZCIRSQSFPOLH-IRXDYDNUSA-N > C21H25N3O6S > 447.505 > 447.146406237 > 7 > 56 > -1.0042742375955531 > 46.15317432702028 > 1 > 5 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(naphthalen-1-yl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid > -1.877471208006533 > 0 > -1 > 2 > -1 > 3.76604964958676 > 1.808482395163485 > 9.311725837432624 > 158.82000000000002 > 114.87790000000001 > 12 > 1 > [(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid > 0 $$$$