33613 -OEChem-10051719283D 44 46 0 1 0 0 0 0 0999 V2000 0.8127 -0.5305 1.0470 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.9384 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -1.8059 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.4801 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 2.4440 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -3.4891 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.7498 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 1.9689 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 2.8271 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 1.0059 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8293 -1.4420 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.6204 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2349 2.1188 0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2954 1.6814 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.8717 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -1.4983 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -0.9379 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.1473 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 1.9144 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0064 0.4636 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -0.2708 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -0.0926 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -1.6066 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -1.4285 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 -2.1854 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 1.3404 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.6650 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 3.1321 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.4302 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -3.4212 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -2.8963 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -2.0263 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -2.0365 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -0.5048 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 1.7159 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 2.1960 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -2.0269 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 2.7374 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 3.7907 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 0.1684 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 0.4817 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -2.1915 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -1.8675 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -3.7236 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 M END > DB01060 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LSQZJLSUYDQPKJ-NJBDSQKTSA-N/SDF?record_type=3d > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O > InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 > LSQZJLSUYDQPKJ-NJBDSQKTSA-N > C16H19N3O5S > 365.404 > 365.104541423 > 6 > 44 > -0.37815431557571877 > 35.51793952702992 > 1 > 4 > 0 > 0 > (2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > 0.75 > -2.30806990991309 > -2.58 > 0 > 0 > 3 > 0 > 9.478061495336634 > 3.2314435491785125 > 7.221617864505141 > 132.96 > 89.50440000000002 > 4 > 1 > 9.58e-01 g/l > biotin > 0 $$$$