2999413 -OEChem-03111918453D 49 50 0 1 0 0 0 0 0999 V2000 -5.2463 -0.9251 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 1.7156 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 1.1879 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.3593 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.7967 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -0.6177 -0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3022 -1.8068 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 0.7208 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -2.2086 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 1.1952 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -3.2220 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.5788 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -2.5848 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 2.5903 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5900 -1.8942 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.0982 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 3.9946 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 0.3059 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 1.1129 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.7891 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.9967 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1030 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 0.2883 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -0.5097 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -1.6030 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.6763 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.6516 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 1.4801 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -2.6654 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.3320 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.4718 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 1.2482 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -3.9827 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -3.7469 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 2.9042 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 3.2974 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.8777 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -3.3761 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 2.2474 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.6484 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -1.2584 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 4.0004 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 4.3481 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 4.7042 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 -0.1901 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -2.8768 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 0.8190 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.6471 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -1.1669 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 M END > DB11478 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWTTZBARDOXEAM-GXTWGEPZSA-N/SDF?record_type=3d > C[C@H]1CCC[C@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 > InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 > DWTTZBARDOXEAM-GXTWGEPZSA-N > C18H26O5 > 322.401 > 322.178023937 > 4 > 49 > 34.71991066165405 > 1 > 3 > 0 > 1 > (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one > 3.23 > 4.4458864606666655 > -3.29 > 0 > 2 > 0 > 10.533984116672944 > 8.677321911758112 > -1.2748463853225807 > 86.99000000000001 > 88.251 > 0 > 1 > 1.64e-01 g/l > (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid > 0 $$$$