441407 -OEChem-07121817143D 61 64 0 1 0 0 0 0 0999 V2000 5.9187 1.8601 -0.2271 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -1.1622 -1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.3439 1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -2.0890 0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 0.3710 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 1.6425 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 2.5915 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 2.5525 -1.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 1.9012 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -0.8614 0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2176 -1.7160 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5740 -1.3259 0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8734 0.1672 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1301 -1.5586 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6793 0.6019 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.6414 0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6892 1.1151 0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2822 -3.1481 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -3.0644 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -2.2370 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.9817 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -0.3771 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -1.8268 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 2.0309 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 0.7601 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -1.2200 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 2.4291 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5122 -0.0477 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 1.3678 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 0.2398 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.5573 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.4513 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 0.1931 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 0.7052 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.2634 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 2.0921 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -3.8442 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -3.5067 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.5947 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -3.5757 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -3.2761 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -2.2150 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -1.9655 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -0.2411 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.8303 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.9907 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -2.4876 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 2.0218 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 2.8130 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.1043 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 1.6575 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 0.8338 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.7275 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 3.3677 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 2.5802 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 1.9819 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 -0.7985 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 0.7205 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 0.7281 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 3.4969 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 3.4457 -1.7372 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 53 1 0 0 0 0 3 17 1 0 0 0 0 3 56 1 0 0 0 0 4 26 2 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 60 1 0 0 0 0 8 61 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 18 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 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 26 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 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 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 23 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 28 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB14542 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGSOJVFOEQLVMH-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)CC[C@]12C > InChI=1S/C21H31O8P/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/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > BGSOJVFOEQLVMH-VWUMJDOOSA-N > C21H31O8P > 442.445 > 442.175654956 > 7 > 61 > 44.37171710561837 > 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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid > 0.99 > 1.151600403333334 > -2.78 > 0 > 4 > -2 > 6.206319632481681 > 1.1762034659075953 > -2.846864234604147 > 141.35999999999999 > 108.27289999999998 > 4 > 1 > 7.30e-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,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxyphosphonic acid > 0 $$$$