130904 -OEChem-10051721573D 72 76 0 1 0 0 0 0 0999 V2000 3.7817 -0.1842 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 2.5098 0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 0.2912 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -5.7537 -1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 4.3140 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 0.5063 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6284 -0.8879 0.9756 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2849 0.5984 0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1952 -1.2665 1.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9250 0.4515 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.8482 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -0.0089 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -0.0040 -0.8035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7229 -1.2256 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 1.6618 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 -2.6252 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -2.2086 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 1.9746 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -3.1680 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 1.1506 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -3.3406 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -2.2372 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 2.6672 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -4.4849 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -3.6016 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -0.2518 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 2.2732 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.0708 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 -4.6934 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 3.3253 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 2.1229 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -1.1038 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 3.2502 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 5.1390 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 4.5872 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -1.6445 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -0.5340 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.2799 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 1.4028 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -1.8525 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.3747 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 0.7455 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -0.6830 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.3339 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.8078 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 2.6127 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 1.5000 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -2.5145 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -3.3490 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -2.4775 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -4.1171 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -2.0106 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -1.4826 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 3.1772 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 3.4149 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 1.9675 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -5.3082 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -3.8127 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -3.6207 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 2.3456 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.2211 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 4.1911 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 2.0282 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -0.6633 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -2.1168 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 -1.1531 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 4.5343 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 5.8819 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 5.6828 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 4.5082 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4496 3.8975 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 5.6054 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 18 2 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 25 29 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > DBSALT000184 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OOLLAFOLCSJHRE-ZHAKMVSLSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 > OOLLAFOLCSJHRE-ZHAKMVSLSA-N > C30H37NO4 > 475.6191 > 475.272258677 > 4 > 72 > 0.007696214866310665 > 53.911509777019866 > 1 > 0 > 0 > 0 > (1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 5.11 > 4.621887189666666 > -5.14 > 0 > 0 > 5 > 0 > 18.553313808244727 > 17.738411594917892 > 4.889632537249009 > 63.68000000000001 > 138.4373 > 5 > 1 > 3.41e-03 g/l > tetrahydrofolic acid > 0 $$$$