Mrv1909 01012015172D 69 75 0 0 0 0 999 V2000 -6.1060 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 2.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9461 3.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4922 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.9314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7860 2.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4922 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 3.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3583 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 1.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 2.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 4.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 4.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 4.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 3.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 3.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 3.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.8897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2144 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -2.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -1.8897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8344 -2.9697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3328 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -1.6405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -3.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -4.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -3.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 11 20 1 0 0 0 0 7 21 2 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 18 37 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 12 40 1 6 0 0 0 13 41 1 6 0 0 0 9 42 1 6 0 0 0 10 43 1 6 0 0 0 10 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 45 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 48 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 49 54 1 6 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 48 57 1 6 0 0 0 45 58 1 1 0 0 0 58 59 1 0 0 0 0 46 60 2 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 M END > DB13264 > drugbank > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O > InChI=1S/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t16-,17-,22-,28+,29-;11-,12+,14-/m01/s1 > MEGKRPMNPGTIIG-VNYBMUHKSA-N > C45H56N6O14S > 937.03 > 936.357521681 > 12 > 122 > 0.1923403769028827 > 61.865321047532895 > 0 > 7 > 0 > 0 > (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide > -0.70 > -4.545267835186401 > -1.86 > 1 > 1 > 8 > -1 > 7.602848699890526 > 3.341883405635423 > 9.26549380466861 > 194.33999999999997 > 154.25599999999997 > 11 > 0 > 8.04e+00 g/l > mizolastine > 0 > DB13264 > experimental > Penimepicycline > Duamine; Hydrocycline; Mepicycline penicillinate; Penetracyne; Penimepiciclina; Penimepicycline; Pénimépicycline; Penimepicyclinum; Pipacycline-penicillin V; Pipacycline/penicillin V $$$$