65157 -OEChem-01111818113D 81 84 0 1 0 0 0 0 0999 V2000 -0.9039 3.9708 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 -4.0717 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 3.6930 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 2.0946 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6714 2.0852 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7082 0.7048 0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4837 -0.2507 -0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0411 -1.7045 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4681 1.2041 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.2186 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.5923 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3052 3.2281 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.7540 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 4.2669 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.6171 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.5867 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -0.6353 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -2.4795 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.4765 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.7451 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -2.3690 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -3.4297 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 3.9809 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 4.3978 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 3.4307 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 2.0252 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 1.0527 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.3307 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 -1.2687 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -2.6800 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 -3.6719 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 -5.0766 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -6.0423 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 2.4236 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.3270 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.1703 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.6419 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 1.1432 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -0.7571 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.7408 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 3.8981 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 3.6523 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 2.8873 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 1.1877 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 1.4024 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 5.1687 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 4.5817 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 2.2176 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.5856 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.5670 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.0077 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -0.5553 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -1.8284 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.7488 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.7129 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -3.4290 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -1.9125 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -4.1739 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -4.4982 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.2698 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 5.4070 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.4648 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 3.8251 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 3.3720 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.6072 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 2.0944 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 0.9499 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 1.4809 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -0.7602 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -0.2362 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 -1.3389 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.8409 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 -2.6084 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -3.0920 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -3.7250 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -3.2874 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -5.0433 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -5.4490 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -6.1226 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4078 -5.7128 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -7.0399 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 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 21 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 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 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > DB13946 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDSFVOAUHKGBEK-CNQKSJKFSA-N/SDF?record_type=3d > CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 > UDSFVOAUHKGBEK-CNQKSJKFSA-N > C30H48O3 > 456.711 > 456.360345406 > 2 > 81 > 57.804687766154686 > 0 > 0 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl undecanoate > 6.74 > 8.063633875 > -6.79 > 1 > 4 > 0 > 18.523795671295066 > -4.814862904769895 > 43.370000000000005 > 135.0162 > 11 > 0 > 7.40e-05 g/l > testosterone undecanoate > 0 $$$$