442534 -OEChem-01142213323D 62 67 0 1 0 0 0 0 0999 V2000 1.3005 1.4810 -1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 2.3512 -1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.7820 1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 4.4277 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.2103 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -0.7005 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -0.1303 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.9022 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.2150 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -3.1965 -1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -2.9503 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.1631 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0916 1.7323 0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8727 2.5140 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6471 2.4056 -0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2069 2.5695 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 3.3108 -0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0938 1.2191 -1.2221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 3.7062 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -0.1068 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 2.6456 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 0.0342 0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6744 -0.9147 1.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8379 -1.3182 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.8615 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6750 -1.4537 -1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5315 -2.5098 -0.6215 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2501 -1.3073 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -2.0874 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -2.5103 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.0946 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -2.5003 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 -0.0847 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 -1.2876 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.4609 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 3.5639 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 2.0542 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.3267 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 4.0979 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 4.4927 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.9899 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -0.1115 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 2.1125 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 3.7003 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 2.5351 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 4.1828 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.5963 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.4858 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -1.3312 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 -0.7738 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -3.2582 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.7464 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -2.6624 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -1.3203 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -3.4916 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -2.5420 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -3.4607 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 0.8550 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -3.3333 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -3.4367 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.8594 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9081 -1.2798 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 25 1 0 0 0 0 8 55 1 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 11 29 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > DB16288 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKRGDOXKVOZESV-WRJNSLSBSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1 > InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 > YKRGDOXKVOZESV-WRJNSLSBSA-N > C23H28O11 > 480.466 > 480.163161722 > 10 > 62 > 0.0015547424006924586 > 0.0 > 1 > 5 > 0 > 0 > [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate > -0.74 > -0.38654997533333335 > -1.96 > 1 > 0 > 6 > 0 > 12.303441530098059 > 11.543815901629918 > -2.9810836893347306 > 164.37 > 109.30369999999999 > 7 > 1 > 5.32e+00 g/l > [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate > 0 $$$$