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0 0 0 0 0 0 0 0 0 0 5.0800 2.7302 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 3.8209 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -0.7194 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 4.1094 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 4.6560 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -0.8701 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -1.2632 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.3569 -2.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -2.4426 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -2.5776 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -1.3187 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 -0.7805 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6785 0.4163 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.4373 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0268 2.1196 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 1.0924 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.5181 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 1.1469 2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -2.1512 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -0.0314 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 0.0176 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1626 -1.8330 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 -2.0035 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -4.0857 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -2.9585 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -2.4247 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -0.4244 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 0.3831 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.3028 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -4.8993 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -4.4921 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -0.8188 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -2.2266 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.3628 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 1.7389 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 1.9784 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.2003 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 0.5093 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -5.4497 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 0.5865 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.1268 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 2.3443 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 4.2480 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -1.6581 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 0.0570 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 4.7488 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -1.6314 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 0.0722 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 6.2018 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -0.5206 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -2.2234 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -1.5623 -3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 -0.3787 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -3.4074 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -2.2554 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -3.3911 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 -2.8911 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 -0.5366 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3734 -1.5607 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -0.4817 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 -1.5855 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 0.5986 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -0.6457 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4910 1.8213 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8042 2.4790 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 2.9246 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 2.1723 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 0.9819 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -0.5659 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 0.6884 3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 0.7150 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.9724 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 2.2274 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 59 1 0 0 0 0 2 25 1 0 0 0 0 2 69 1 0 0 0 0 3 33 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 39 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 14 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 24 2 0 0 0 0 21 62 1 0 0 0 0 22 25 2 0 0 0 0 22 63 1 0 0 0 0 23 26 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 33 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 34 36 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 37 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 38 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 M END > DB03860 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BVVFOLSZMQVDKV-KXQIQQEYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H] > InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1 > BVVFOLSZMQVDKV-KXQIQQEYSA-N > C34H55NO3 > 525.8054 > 525.418194631 > 3 > 93 > 0.27961842005827364 > 66.77983629455096 > 0 > 2 > 0 > 0 > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 7.88 > 8.122273841999998 > -6.57 > 1 > 0 > 4 > 0 > 19.377686077764185 > 10.320842869410328 > -0.5611424413508245 > 60.77 > 157.6179 > 14 > 0 > 1.43e-04 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$