259331 -OEChem-10051719313D 60 63 0 1 0 0 0 0 0999 V2000 -7.1369 -3.2285 -0.6086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4516 3.5642 1.2107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4935 1.5648 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -0.5707 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.2628 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 0.2855 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 0.7367 -0.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6251 -0.6497 0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1077 -0.6418 0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4441 -0.2523 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6761 0.4107 -0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5615 1.1190 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -1.0611 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 1.0817 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 -0.4758 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.9990 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.8647 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -0.3086 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -1.8842 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.1167 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.3664 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -1.1856 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 0.2819 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -0.4900 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 0.4022 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 -0.7369 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 1.2178 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 -2.0028 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4897 2.4453 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -1.3601 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 0.0931 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -1.0270 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -0.1578 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 2.1150 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 0.4222 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -0.6422 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 -2.1486 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 1.2525 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 1.9210 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -1.2740 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 0.0891 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.7493 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -2.3570 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 2.8157 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.0326 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 1.6594 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -1.3735 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -2.8942 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 1.2669 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 0.9669 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -1.7917 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.8205 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 -0.9791 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9915 -0.3153 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 1.5337 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9478 0.6905 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 -1.7975 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -2.4448 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 2.1694 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 2.9938 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 49 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > DB01196 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FRPJXPJMRWBBIH-RBRWEJTLSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H] > InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 > FRPJXPJMRWBBIH-RBRWEJTLSA-N > C23H31Cl2NO3 > 440.403 > 439.168099277 > 2 > 60 > 1.3061367345508569e-08 > 47.96210829205951 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-chloroethyl)carbamate > 4.97 > 5.09911391 > -6.06 > 1 > 0 > 4 > 0 > 19.37769223665565 > -0.8839974156868172 > 49.77 > 116.21289999999999 > 6 > 0 > 3.85e-04 g/l > tetrahydrofolic acid > 0 $$$$