Marvin 11161016182D 74 76 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 3 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 17.9611 -7.5344 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 18.3433 -10.1615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9144 -10.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -10.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7722 -10.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0578 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7722 -10.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1999 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9144 -10.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0578 -11.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4854 -10.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -11.3990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4854 -10.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1999 -11.3990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4867 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0578 -12.2240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 19.0578 -8.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1999 -8.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7710 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -9.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2012 -10.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -8.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4867 -11.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -12.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4867 -8.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7710 -11.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1999 -12.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7710 -8.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0565 -10.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0565 -10.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7722 -12.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -12.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9144 -11.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -11.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8717 -13.8063 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 14.3431 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0587 -6.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7751 -7.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4698 -7.5144 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 38 36 1 0 0 0 0 40 36 1 0 0 0 0 41 36 1 0 0 0 0 36 55 1 1 0 0 0 40 37 2 0 0 0 0 43 37 1 0 0 0 0 44 37 1 0 0 0 0 45 38 1 0 0 0 0 47 38 1 0 0 0 0 38 69 1 1 0 0 0 41 39 1 0 0 0 0 42 39 2 0 0 0 0 50 39 1 0 0 0 0 57 40 1 0 0 0 0 52 41 2 0 0 0 0 58 42 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 53 43 2 0 0 0 0 49 44 1 0 0 0 0 44 68 1 1 0 0 0 47 44 1 0 0 0 0 45 51 1 1 0 0 0 54 46 2 0 0 0 0 48 46 1 0 0 0 0 47 59 1 1 0 0 0 49 48 1 0 0 0 0 61 48 2 0 0 0 0 49 62 1 1 0 0 0 56 50 1 0 0 0 0 60 50 2 0 0 0 0 66 51 1 0 0 0 0 67 51 1 0 0 0 0 63 54 1 0 0 0 0 65 54 1 0 0 0 0 64 61 1 0 0 0 0 65 64 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 M CHG 4 16 1 35 -1 51 1 70 -1 M END > CHEBI:34730 > doxycycline hyclate > The hemiethanolate hemihydrate of doxycycline hydrochloride. 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 hydrochloride hemiethanolate hemihydrate; 6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate; (1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride--ethanol--water (2/1/1) > C46H58Cl2N4O18 > 1025.87500 > 1024.31232 > 0 > O.[Cl-].[Cl-].CCO.[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]([NH+](C)C)[C@]1([H])[C@H]2O.[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]([NH+](C)C)[C@]1([H])[C@H]2O > InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(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;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1 > HALQELOKLVRWRI-VDBOFHIQSA-N > 24390-14-5 > 14669767 > DB00254 > D02129 $$$$