67333747 -OEChem-12152013133D 84 87 0 1 0 0 0 0 0999 V2000 0.8246 3.8668 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 -4.3424 1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 3.5242 2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 1.8997 -0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6994 1.9136 -0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7643 0.5019 -0.9525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4949 -0.4315 0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9899 -0.4197 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4040 1.0145 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 3.4250 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4178 3.0416 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 0.5129 -1.3572 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0789 -1.8710 0.0732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4073 4.1099 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.9203 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 1.5021 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 -1.8558 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -2.6457 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.3530 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 1.1620 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -3.9478 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -2.6427 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 -3.6799 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 3.8695 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 4.3983 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 3.4004 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 2.1250 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 1.1394 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -0.1454 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 -1.1307 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -2.4034 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -3.3807 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -4.6388 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 -5.5981 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 2.2205 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.0953 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 0.0121 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.8133 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 1.4726 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 0.9668 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 3.6813 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 3.4344 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 2.7224 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0894 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -2.4067 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 4.9708 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 4.4878 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 -1.2975 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 -0.9168 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 2.2570 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.5734 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 1.3774 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -2.0207 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -2.8720 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -1.3017 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -2.3954 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -1.1306 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 2.2208 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.1090 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 0.6731 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -4.4178 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -4.6471 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -2.5986 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 5.3192 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 4.6831 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 3.1340 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 3.8819 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 2.3941 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 1.6174 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0481 1.6316 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 0.8809 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -0.6378 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 0.1135 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -0.6309 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -1.4011 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 -2.8867 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -2.1394 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -3.6580 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1932 -2.8890 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3215 -4.3651 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -5.1477 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2867 -6.4908 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 -5.1295 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2102 -5.9164 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > DB16141 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FVICENFBEMJOCE-RTFNQGFNSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCCCCCCCCC)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] > InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1 > FVICENFBEMJOCE-RTFNQGFNSA-N > C31H50O3 > 470.738 > 470.37599547 > 2 > 84 > -3.2471872436071896e-12 > 59.021626112604345 > 0 > 0 > 0 > 0 > (1S,3aS,3bR,4R,9aR,9bS,10S,11aS)-4,10,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl undecanoate > 6.25 > 8.337624947666669 > -7.03 > 1 > 0 > 4 > 0 > 18.299398087324104 > -4.748833562869727 > 43.370000000000005 > 139.6383 > 11 > 0 > 4.39e-05 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$