72078 -OEChem-09011810483D 59 62 0 1 0 0 0 0 0999 V2000 -6.2334 1.6226 0.1674 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -0.7777 1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.1437 -2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -1.8648 -0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 0.3190 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6993 1.8337 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 2.8633 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 1.5937 1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 1.6778 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 -0.7954 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3106 -1.5908 0.3573 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6769 -1.3116 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0059 0.2149 -0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0336 -1.3615 0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5421 0.7036 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -3.0238 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.1176 -0.6445 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4488 0.5726 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7219 -2.8701 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -2.1853 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -1.1257 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -1.8516 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -0.3800 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 -1.0886 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 0.4191 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.0245 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 0.0300 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 0.1866 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 2.4392 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 1.4651 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -1.2846 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -1.5710 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 0.3986 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 0.9605 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 1.3030 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -3.6275 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 -3.5249 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 2.1488 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -3.4941 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -3.2427 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -3.2447 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -2.0582 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.4545 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -1.0268 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.1494 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 -2.1305 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -2.4625 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 1.2306 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4437 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -0.5228 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 2.7912 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -1.3115 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 1.7565 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.6733 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 1.0408 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 0.1573 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 3.4934 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5917 3.7774 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 2.2417 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 6 30 2 0 0 0 0 7 58 1 0 0 0 0 8 59 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 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 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB14631 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDOZJEUDSLGTLU-VWUMJDOOSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > JDOZJEUDSLGTLU-VWUMJDOOSA-N > C21H29O8P > 440.429 > 440.160004892 > 7 > 59 > 43.41879592990506 > 1 > 4 > 0 > 1 > {2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid > 0.92 > 1.1494238929999991 > -3.01 > 0 > 4 > -2 > 6.206319632439687 > 1.1762033080323824 > -2.851343747763617 > 141.35999999999999 > 109.36619999999998 > 4 > 1 > 4.32e-01 g/l > 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxyphosphonic acid > 0 $$$$