54260 -OEChem-10051722013D 58 59 0 1 0 0 0 0 0999 V2000 -4.7248 -1.6818 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.6022 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 1.2527 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 2.0232 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7172 -0.0830 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.3560 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -0.7546 0.9067 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1259 -1.0225 -1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1513 2.6930 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.8988 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 3.0987 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 1.7539 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -1.5298 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 -2.0700 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 0.0294 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -2.0231 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.0707 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 1.5921 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -1.6237 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 -0.1069 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.2027 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.7241 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -2.8923 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.5052 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 1.9587 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 1.3473 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 0.6388 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -0.8360 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -1.1170 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.1315 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -0.0053 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -0.2758 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 3.1802 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 3.5100 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 2.6630 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 3.6478 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 3.8220 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 -2.3261 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 -0.8721 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -2.0166 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -2.5506 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.6257 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -2.8649 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -2.6748 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.5718 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 1.2043 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 2.1264 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -2.2998 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -2.2254 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -0.9042 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 0.3545 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -0.7635 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 0.6949 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -0.3093 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.6079 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -3.4369 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -3.6348 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.3019 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > DB09056 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQHLMHIZUIDKOO-AYHJJNSGSA-N/SDF?record_type=3d > [H]C(C)(CN1C[C@]([H])(C)O[C@]([H])(C)C1)CC1=CC=C(C=C1)C(C)(C)CC > InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ > MQHLMHIZUIDKOO-AYHJJNSGSA-N > C21H35NO > 317.517 > 317.271864751 > 2 > 58 > 40.22982056877301 > 1 > 0 > 0 > 0 > (2R,6S)-2,6-dimethyl-4-(2-{[4-(2-methylbutan-2-yl)phenyl]methyl}propyl)morpholine > 5.44 > 5.617119812666667 > -5.61 > 0 > 2 > 1 > 8.490758527201018 > 12.47 > 99.60729999999998 > 6 > 0 > 7.85e-04 g/l > (2R,6S)-2,6-dimethyl-4-(2-{[4-(2-methylbutan-2-yl)phenyl]methyl}propyl)morpholine > 1 $$$$