11494891 -OEChem-10051721123D 38 40 0 0 0 0 0 0 0999 V2000 -1.0600 1.6392 0.5953 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 2.4448 -0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 2.0915 1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -1.1770 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 0.7623 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 2.0308 1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 2.9645 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 1.9843 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 2.3051 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 0.2858 -1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 0.9325 0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 0.0887 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.9592 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -2.2787 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -0.4893 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -0.0892 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.4783 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -1.3862 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 1.7242 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -3.4103 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -3.7718 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 1.0053 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -4.6874 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -4.8678 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 2.2240 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 1.7700 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 1.3420 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.5898 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 1.1209 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -1.5817 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -3.3233 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -3.9402 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -5.5398 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -5.8608 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 2.7019 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.9038 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 3.2782 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 2.0514 -1.0386 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 11 1 0 0 0 0 1 12 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 37 1 0 0 0 0 8 25 2 0 0 0 0 9 27 1 0 0 0 0 9 38 1 0 0 0 0 10 27 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > DB07999 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IXLBOIRSEDMRPI-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1 > InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21) > IXLBOIRSEDMRPI-UHFFFAOYSA-N > C16H11NO9S > 393.325 > 393.015451645 > 8 > 38 > -1.9999044355584321 > 35.36320911198929 > 1 > 2 > 0 > 1 > 2-[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3lambda6-naphtho[1,2-d][1,2]thiazole-4-carbonyloxy]acetic acid > 0.69 > 0.6214099166666668 > -3.63 > 1 > -2 > 3 > -2 > 3.1024555059950485 > 2.4998167390028643 > -7.023994749042165 > 155.35000000000002 > 87.93569999999998 > 6 > 1 > 9.25e-02 g/l > biotin > 0 $$$$