4122 -OEChem-02102012383D 32 34 0 0 0 0 0 0 0999 V2000 -5.7414 0.0650 -0.5593 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -1.8131 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 0.9240 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -0.2580 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 0.3856 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -0.5837 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 0.5205 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -0.1492 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -0.7488 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.8144 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.1596 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -1.4021 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.0999 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.4252 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -0.8593 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.1997 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 1.2820 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.0680 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 1.5207 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 0.3355 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 0.8126 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 0.3182 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 0.8998 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.8796 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -1.9302 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 1.0418 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 1.5374 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 2.9881 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1247 1.9061 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 1.2966 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.3226 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -0.2394 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > DB08313 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYRVNWMVYQXFEU-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)NC1=NC2=CC(=CC=C2N1)C(=O)C1=CC=CS1 > InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) > KYRVNWMVYQXFEU-UHFFFAOYSA-N > C14H11N3O3S > 301.32 > 301.052111923 > 4 > 32 > -0.0074102027034919655 > 30.665968679511554 > 1 > 2 > 0 > 1 > methyl N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]carbamate > 2.83 > 3.1729899176666665 > -4.21 > 0 > 0 > 3 > 0 > 13.921927050474878 > 9.11412441082565 > 3.3432350100354524 > 84.08 > 78.3938 > 4 > 1 > 1.84e-02 g/l > 9-hydroxyminocycline > 0 $$$$