20055036 -OEChem-09212111173D 45 47 0 1 0 0 0 0 0999 V2000 -1.5260 1.3227 0.6352 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -1.6318 -0.2337 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.5948 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 0.0791 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 -0.7216 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.5796 1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -3.1191 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.3740 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -1.4688 -1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.8394 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -1.1021 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -0.3823 1.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2899 1.5365 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.1439 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9757 -1.4936 0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1691 -1.8434 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 2.5999 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 1.9924 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -0.2205 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.1794 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -0.7093 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9498 0.7493 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 1.4882 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 1.3588 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 2.8363 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 2.7069 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 3.4456 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -0.4849 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 0.0342 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -2.2995 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 3.5761 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.3295 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 2.7263 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 2.9326 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 2.1747 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 1.2500 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -0.7379 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -0.8972 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7368 -0.1528 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 1.0266 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.8171 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -3.4171 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 3.4117 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 3.1812 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 4.4952 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 42 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 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 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > DB13693 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JETQIUPBHQNHNZ-NJBDSQKTSA-N/SDF?record_type=3d > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@@H](C1=CC=CC=C1)S(O)(=O)=O)C(O)=O > InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1 > JETQIUPBHQNHNZ-NJBDSQKTSA-N > C16H18N2O7S2 > 414.45 > 414.055543276 > 7 > 45 > -0.9254571571921248 > 38.134060769564286 > 1 > 3 > 0 > 1 > (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-phenyl-2-sulfoacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > -0.20 > 0.3802906450000002 > -2.75 > 0 > -2 > 3 > -2 > 3.130742382219022 > -1.089313699813346 > -6.390286227689584 > 141.08 > 94.50760000000002 > 5 > 1 > 7.41e-01 g/l > sulbenicillin > 0 $$$$