65536 -OEChem-12271908493D 49 50 0 1 0 0 0 0 0999 V2000 -0.8801 -1.4017 -0.1304 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 3.2470 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -1.5171 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.1211 -1.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 2.4296 -0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.4497 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1390 0.9412 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -0.5404 -1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4294 -1.6838 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.0709 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 0.8164 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0357 -2.5004 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.0891 -1.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1244 1.0968 -1.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9191 2.0833 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 0.8238 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -0.4390 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 -1.6822 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.3469 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -0.7904 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 0.1147 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 1.9836 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -0.4034 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.6174 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -1.1959 0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9165 -0.2667 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8513 -1.9097 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 -2.6663 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.0780 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 1.4216 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 0.9581 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -2.0941 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -2.4490 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 0.1012 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 -1.3997 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.0634 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.6029 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 0.3057 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -1.3435 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 0.3401 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2914 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -1.3286 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 3.2053 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -3.1295 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -2.4155 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -3.5601 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5069 -2.0241 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4715 -2.9752 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6483 1.5411 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 26 2 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 25 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB03313 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOKIDJSKDBPKTQ-GLXFQSAKSA-N/SDF?record_type=3d > [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O > InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 > HOKIDJSKDBPKTQ-GLXFQSAKSA-N > C16H21N3O8S > 415.418 > 415.104935353 > 8 > 49 > -1.0056227757158145 > 39.69547708618447 > 1 > 4 > 0 > 0 > (6R,7R)-3-[(acetyloxy)methyl]-7-[(5R)-5-amino-5-carboxypentanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > -4.393683389004905 > 0 > -1 > 2 > -1 > 3.498908987815034 > 1.8340577137328722 > 9.224804883933853 > 176.33 > 95.42719999999998 > 10 > 1 > N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide > 0 $$$$