259329 -OEChem-09031813303D 65 68 0 1 0 0 0 0 0999 V2000 -8.4235 -2.8913 -0.9661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.4273 3.7553 1.3519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 0.8004 -0.2376 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 1.0240 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 0.5394 -1.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6268 2.2817 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7188 -0.2633 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -0.4589 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 1.2623 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 0.4438 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 0.3419 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4288 -1.0380 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9093 -0.9606 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3065 -0.4359 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5444 -0.0629 0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5088 0.8566 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -1.5833 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.9016 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -1.0490 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -2.3154 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 1.4039 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -0.4156 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -2.1418 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.2576 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 0.3698 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -1.2527 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 0.3581 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -0.4491 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.4855 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 -0.4792 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1702 1.3577 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 -1.7890 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 2.6615 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -1.6975 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.2712 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -1.1672 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 -0.6039 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 0.2017 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.8528 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -1.2173 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -2.6774 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 1.7145 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 1.1665 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -0.5685 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -1.8673 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -3.0134 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -2.7666 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 1.1002 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 2.3512 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 1.6218 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -3.1326 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.6978 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 1.0026 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -1.8862 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 0.9812 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.2807 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5879 2.3916 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6302 -0.6824 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1170 0.0167 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 1.5753 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0832 0.8517 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -2.3031 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0471 -1.6218 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5863 3.1865 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0956 2.4844 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 15 1 0 0 0 0 5 56 1 0 0 0 0 6 57 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > DB14674 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ADFOJJHRTBFFOF-RBRWEJTLSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OP(O)(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3 > InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1 > ADFOJJHRTBFFOF-RBRWEJTLSA-N > C23H32Cl2NO6P > 520.38 > 519.1344302 > 4 > 65 > 53.819228711414794 > 1 > 2 > 0 > 0 > {[(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}phosphonic acid > 4.23 > 4.975547878666667 > -6.05 > 1 > 4 > -2 > 6.884563323113222 > 1.857862348342322 > 96.30000000000001 > 127.08579999999996 > 8 > 0 > 4.68e-04 g/l > [(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]oxyphosphonic acid > 0 $$$$