9677 -OEChem-02212015433D 75 78 0 1 0 0 0 0 0999 V2000 1.9719 3.3496 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 -3.0631 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 2.9770 2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 2.2914 -0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0177 1.9075 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3380 1.0820 -0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3339 0.0746 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0068 0.9656 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.3107 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3538 3.4514 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.2703 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -1.1956 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0862 4.1937 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 1.4826 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.2354 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 0.2584 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -0.8194 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -2.1288 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -3.2087 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -1.4144 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -2.5844 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 3.1673 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.2551 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 2.1497 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 0.7661 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -0.3428 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -1.7283 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -2.8354 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -4.2456 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -5.3513 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -6.7304 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.7178 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 0.5939 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 0.5752 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 1.4929 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.6355 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 3.6909 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 4.1078 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.0947 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.8311 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -0.9331 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -1.7403 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 4.3678 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 5.1774 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 2.1903 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 1.9907 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 0.3061 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 0.9810 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 1.8848 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -0.1592 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 0.5747 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -2.6116 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -1.5397 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -3.8926 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 -3.7891 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -1.1144 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 3.1787 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 4.2436 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 2.2696 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 2.2385 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 0.6240 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.6789 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -0.2343 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -0.2428 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 -1.8398 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -1.8305 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -2.7036 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -2.7372 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -4.3821 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -4.3396 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -5.2563 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -5.2457 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -6.8784 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -7.5069 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -6.8663 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 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 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > DB08804 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JKWKMORAXJQQSR-MOPIKTETSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCCCCCCCC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 > JKWKMORAXJQQSR-MOPIKTETSA-N > C28H44O3 > 428.6472 > 428.329045274 > 2 > 75 > 1.870049110268722e-05 > 53.64278242272593 > 1 > 0 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl decanoate > 5.96 > 7.31901809 > -6.44 > 1 > 0 > 4 > 0 > 18.251404295270742 > -4.7260392123281445 > 43.370000000000005 > 125.94009999999997 > 10 > 0 > 1.57e-04 g/l > nandrolone decanoate > 0 $$$$