47965 -OEChem-10051719303D 42 44 0 1 0 0 0 0 0999 V2000 -0.5321 1.1632 1.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 -2.4477 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -2.4266 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.3717 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 -0.1335 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 3.2775 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.4261 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -1.5940 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -2.9091 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.3284 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9460 -1.6455 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2521 -1.6782 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.5685 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 2.2745 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 1.8333 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.9963 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 2.9723 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 0.2249 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -1.8269 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2694 -0.4565 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 0.3896 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 -0.0832 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 1.6515 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.1788 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 2.0462 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -0.4240 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -2.4642 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.2335 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 3.2567 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 2.3705 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 2.6641 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 3.7522 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 3.4096 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -1.9617 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -2.8574 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 -3.8082 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 0.1523 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 0.0939 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.7463 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 2.3229 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 1.4738 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 3.3829 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > DB01140 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOEGTKLJZSQCCD-UEKVPHQBSA-N/SDF?record_type=3d > [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O > InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1 > BOEGTKLJZSQCCD-UEKVPHQBSA-N > C16H17N3O5S > 363.388 > 363.088891359 > 6 > 42 > -0.37814386519274756 > 35.90999308088977 > 1 > 4 > 0 > 0 > (6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.51 > -2.4456141042641866 > -2.96 > 0 > 0 > 3 > 0 > 9.47780710816552 > 3.2533573196881873 > 7.221616184252142 > 132.96 > 90.95450000000001 > 4 > 1 > 3.99e-01 g/l > biotin > 0 $$$$