51039 -OEChem-10051719243D 38 40 0 1 0 0 0 0 0999 V2000 4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -3.6456 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 18 2 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 27 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 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 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > DB00833 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYIYFLOTGYLRGG-GPCCPHFNSA-N/SDF?record_type=3d > [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O > InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 > QYIYFLOTGYLRGG-GPCCPHFNSA-N > C15H14ClN3O4S > 367.807 > 367.039354348 > 5 > 38 > -0.37132393528250507 > 35.11392336344901 > 1 > 3 > 0 > 0 > (6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.85 > -2.3057747376346382 > -3.24 > 0 > 0 > 3 > 0 > 11.652454878890161 > 2.8345843141779237 > 7.2284829988796435 > 112.73 > 89.56180000000002 > 4 > 1 > 2.10e-01 g/l > tetrahydrofolic acid > 0 $$$$