54841 -OEChem-10051719113D 40 41 0 1 0 0 0 0 0999 V2000 -0.7732 -0.0006 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 3.3471 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 0.2985 0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9347 1.6516 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -0.8540 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 2.0518 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -0.1129 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -1.5731 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.1691 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 0.7281 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.6370 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -2.2329 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.0819 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.9669 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 3.7615 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 0.5993 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 1.7713 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.2107 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -0.3702 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.3992 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 2.4203 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.6158 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 1.3147 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 2.0908 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -1.3276 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.6084 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 4.0465 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -3.2064 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -2.4905 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -1.7538 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -3.7948 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 4.7297 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 3.0481 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 3.8728 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.2472 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 2.5781 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 1.3398 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 2.2118 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.9673 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -0.4709 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > DB00289 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHGCDTVCOLNTBX-QGZVFWFLSA-N/SDF?record_type=3d > CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1 > InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 > VHGCDTVCOLNTBX-QGZVFWFLSA-N > C17H21NO > 255.3547 > 255.162314299 > 2 > 40 > 0.9984289936272485 > 29.750245078143315 > 1 > 1 > 0 > 1 > methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine > 3.95 > 3.8087924510000004 > -4.82 > 0 > 1 > 2 > 1 > 9.803139237207063 > 21.259999999999998 > 79.43500000000002 > 6 > 1 > 3.90e-03 g/l > biotin > 1 $$$$