Marvin 11161015142D 35 37 0 0 1 0 999 V2000 18.4328 -3.8895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0039 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4328 -4.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8617 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7183 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1473 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8617 -4.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2894 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0039 -4.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1473 -5.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5749 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7183 -5.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5749 -4.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2894 -5.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5762 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1473 -5.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1473 -2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2894 -2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8605 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4328 -3.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2907 -3.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7183 -2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5762 -5.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7183 -5.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5762 -2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8605 -5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2894 -5.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8605 -2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1460 -4.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1460 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8617 -6.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4328 -6.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0039 -5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4328 -5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4542 -7.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 1 20 1 1 0 0 0 5 2 2 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 12 3 1 0 0 0 0 3 34 1 1 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 15 4 1 0 0 0 0 22 5 1 0 0 0 0 17 6 2 0 0 0 0 23 7 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 18 8 2 0 0 0 0 14 9 1 0 0 0 0 9 33 1 1 0 0 0 12 9 1 0 0 0 0 10 16 1 1 0 0 0 19 11 2 0 0 0 0 13 11 1 0 0 0 0 12 24 1 1 0 0 0 14 13 1 0 0 0 0 26 13 2 0 0 0 0 14 27 1 1 0 0 0 21 15 1 0 0 0 0 25 15 2 0 0 0 0 31 16 1 0 0 0 0 32 16 1 0 0 0 0 28 19 1 0 0 0 0 30 19 1 0 0 0 0 29 26 1 0 0 0 0 30 29 2 0 0 0 0 M END > CHEBI:60648 > doxycycline monohydrate > The monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. > 3 > doxycycline hydrate > (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--water (1/1) > doxycycline > C22H26N2O9 > 462.44980 > 462.16383 > 0 > O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O > InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1 > XQTWDDCIUJNLTR-CVHRZJFOSA-N > 17086-28-1 > 17086-28-1 > DB00254 > D00307 $$$$