Mrv0541 09071314012D 33 36 0 0 0 0 999 V2000 -3.1031 -2.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -4.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -3.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -4.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -4.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -4.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -2.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2208 -3.7203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4635 -2.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5212 -4.1576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1007 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -2.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -3.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -4.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -1.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -5.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -5.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -3.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -2.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -3.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 6 5 2 0 0 0 0 7 5 1 0 0 0 0 9 8 1 0 0 0 0 11 3 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 8 1 0 0 0 0 13 12 1 0 0 0 0 14 10 1 0 0 0 0 15 11 2 0 0 0 0 15 12 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 13 2 0 0 0 0 19 21 1 1 0 0 0 22 18 1 0 0 0 0 23 4 1 0 0 0 0 23 10 1 0 0 0 0 23 20 1 0 0 0 0 24 15 1 0 0 0 0 24 20 1 0 0 0 0 25 14 2 0 0 0 0 16 26 1 1 0 0 0 17 27 1 6 0 0 0 18 28 1 6 0 0 0 29 21 2 0 0 0 0 30 21 1 0 0 0 0 31 9 1 0 0 0 0 31 23 1 0 0 0 0 32 14 1 0 0 0 0 22 32 1 0 0 0 0 33 19 1 0 0 0 0 33 22 1 0 0 0 0 M END > DBMET00150 > drugbank > CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1 > InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1 > XJZNMEMKZBFUIZ-JSXGDUDQSA-N > C23H29NO9 > 463.4777 > 463.184231531 > 8 > 62 > -0.9998777960580545 > 47.22435487748878 > 1 > 5 > 0 > 1 > (2S,3S,4S,5R)-6-[(2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.49 > 1.4957328523333338 > -2.91 > 1 > -1 > 4 > -1 > 12.212647141725913 > 3.110873353271402 > -3.686898599596773 > 158.53999999999996 > 113.4559 > 7 > 1 > 5.72e-01 g/l > biotin > 0 > DBMET00150 > Etodolac acyl glucuronide $$$$