131770046 CDK 0602212312 34 37 0 0 0 0 0 0 0 0999 V2000 5.2222 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -3.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -4.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -3.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0099 3.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -0.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 -2.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5077 -1.9391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7933 -3.1766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0788 -2.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0788 -1.9391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2222 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4224 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7599 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5751 0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 11 1 1 1 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 10 3 1 6 0 0 0 12 4 1 1 0 0 0 13 5 1 6 0 0 0 6 19 1 0 0 0 0 7 19 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 1 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 M CHG 1 9 1 M END > CHEBI:175698 > Doxepin N-oxide glucuronide > 2 > [(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-dimethylazanium > C25H30NO8 > 472.513 > 472.19659 > 1 > O([N+](CC/C=C/1\C=2C(COC=3C1=CC=CC3)=CC=CC2)(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O > InChI=1S/C25H29NO8/c1-26(2,34-25-22(29)20(27)21(28)23(33-25)24(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-23,25,27-29H,7,13-14H2,1-2H3/p+1/b17-11+/t20-,21-,22+,23-,25-/m0/s1 > NLZMYODDTAMNJM-GOSZAKIASA-O $$$$