6196 -OEChem-10051719213D 47 50 0 1 0 0 0 0 0999 V2000 1.6788 1.4919 0.3527 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -2.7264 -0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 -0.3228 0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 0.9267 -1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -2.4582 -1.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -1.7120 1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -0.5847 -0.8205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.4137 -0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -0.3278 1.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 0.5509 -1.1996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7935 0.3961 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -0.4710 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8348 -0.4678 -1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8275 -1.5381 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 1.2696 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.4839 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 0.1332 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.4413 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.2551 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 -0.0816 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -2.2557 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 1.2728 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -3.7220 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 1.8711 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 1.9800 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 3.1834 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 3.2924 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 3.8941 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 1.1267 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -1.4776 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.5386 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 1.8388 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 0.6511 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 1.9920 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1552 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 0.1193 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -1.1124 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 0.3477 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 0.0621 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 -4.1575 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -4.1334 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.0436 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 1.3303 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 1.5275 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 3.6519 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 3.8470 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 4.9160 -0.8207 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 39 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 21 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 38 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 29 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 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > DB00713 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWYHMGVUTGAWSP-JKIFEVAISA-N/SDF?record_type=3d > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O > InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 > UWYHMGVUTGAWSP-JKIFEVAISA-N > C19H19N3O5S > 401.436 > 401.104541423 > 5 > 47 > -0.999437176195953 > 39.60884583083993 > 1 > 2 > 0 > 1 > (2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-amido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > 2.05 > 1.6976949820000002 > -3.67 > 0 > -1 > 4 > -1 > 13.650808618295647 > 3.7509667991442726 > -0.1168938915221278 > 112.74 > 101.83230000000002 > 4 > 1 > 8.62e-02 g/l > biotin > 0 $$$$