76965484 -OEChem-10051722573D 58 60 0 1 0 0 0 0 0999 V2000 -5.2714 0.4502 -1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -3.0962 1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 2.3965 2.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 0.0493 0.6493 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3394 0.6277 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8937 1.1295 0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5789 -0.7091 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5450 0.3926 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2193 -1.3702 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -1.7716 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -0.9153 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4791 1.5178 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 1.1739 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -0.8165 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 0.5695 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 2.4886 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 1.2984 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -0.6760 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -0.6364 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 1.4399 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 0.1481 -1.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4186 -1.7484 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.9425 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.0405 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 0.4537 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 1.2762 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.4463 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -2.1681 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -1.9125 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -2.7451 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -1.5487 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 2.3769 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.9024 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 0.5945 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 2.1579 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.6805 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.7803 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 2.9947 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 3.1863 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 0.9304 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 1.3021 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 2.3516 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -0.4184 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.6591 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 0.0422 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 -1.5817 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -0.1021 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 2.1387 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 1.9421 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -0.4763 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 -1.4150 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.7008 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -2.9181 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 -1.9080 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 1.8663 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 3.3297 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 0.9428 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 -3.6067 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 1 0 0 0 0 2 58 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > DB13012 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDEJTPWQNNMAQF-BVMLLJBZSA-N/SDF?record_type=3d > C[C@]12CC[C@@H]([C@@H](CN)[C@@H]1CCC2=C)[C@@]1(C)CC[C@H](O)C[C@@H]1CO > InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 > MDEJTPWQNNMAQF-BVMLLJBZSA-N > C20H35NO2 > 321.505 > 321.266779371 > 3 > 58 > 38.80346483001555 > 1 > 3 > 0 > 1 > (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol > 2.42 > 2.013335516000002 > -4.20 > 0 > 3 > 1 > 15.667063247832047 > 15.035573538879689 > 10.20221000142848 > 66.48 > 94.60489999999999 > 3 > 1 > 2.02e-02 g/l > (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol > 0 $$$$