30131 -OEChem-09212111393D 43 44 0 1 0 0 0 0 0999 V2000 1.5387 -1.7442 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -1.9360 -1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 1.4481 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 -0.2466 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5992 0.1291 -0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6582 -0.7654 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.9524 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.9216 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -0.8954 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -1.4064 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -1.8320 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 1.4322 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 1.4566 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 1.4194 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.8414 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 2.4901 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 2.5146 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 3.0313 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.8278 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -3.0782 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1717 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -0.0285 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.1342 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -2.0513 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -2.8839 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -0.9029 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -2.5537 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.0238 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 1.0920 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 0.5605 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 2.2723 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.6683 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 2.8952 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 1.2678 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 1.7758 -2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 2.8921 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 2.9360 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 3.8548 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -3.7274 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -2.5694 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -3.9025 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -2.1805 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -3.3196 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > DB13787 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WDEFBBTXULIOBB-WBVHZDCISA-N/SDF?record_type=3d > CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C1=CC=CC=C1 > InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1 > WDEFBBTXULIOBB-WBVHZDCISA-N > C17H23NO2 > 273.376 > 273.172878985 > 2 > 43 > 0.9756480710998205 > 30.749627732173963 > 1 > 0 > 0 > 1 > ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate > 3.16 > 3.354598059333333 > -3.18 > 0 > 1 > 2 > 1 > 8.602759823175465 > 29.540000000000003 > 82.16450000000002 > 5 > 1 > 1.81e-01 g/l > 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde > 1 $$$$