130313 -OEChem-10051722093D 26 27 0 1 0 0 0 0 0999 V2000 -1.7330 -0.6838 -0.0123 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -1.5672 0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 -0.2741 -1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 2.9575 -0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -0.4788 -0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 0.0797 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 0.9522 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -1.3806 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 0.7455 0.9324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8102 -0.0995 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5800 2.1665 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 2.2029 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -2.2732 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -2.1991 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -0.1481 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5751 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 0.2120 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 2.8900 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 2.2557 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.6858 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -3.1096 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 -1.7218 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -3.0493 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -2.6073 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -1.5985 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -0.5160 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > DB09324 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FKENQMMABCRJMK-RITPCOANSA-N/SDF?record_type=3d > [H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O > InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 > FKENQMMABCRJMK-RITPCOANSA-N > C8H11NO5S > 233.242 > 233.035793157 > 5 > 26 > -0.9998769813240562 > 20.625083780804303 > 1 > 1 > 0 > 0 > (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > -0.92 > -0.8914055830000002 > -0.68 > 0 > -1 > 2 > -1 > 18.707687773619536 > 3.0900244946220456 > -3.8440072803582734 > 91.75 > 48.21450000000001 > 1 > 1 > 4.85e+01 g/l > biotin > 0 $$$$