39147 -OEChem-02182017533D 49 50 0 1 0 0 0 0 0999 V2000 -0.9271 -3.2972 1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -2.5948 -1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 1.6785 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 3.1983 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -0.0098 -0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -2.1332 0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8998 -2.3680 0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9035 -0.9276 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -1.1575 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.2794 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 0.1672 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.5367 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -1.2757 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 1.3213 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 2.2998 -0.1213 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0417 0.9551 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 2.2038 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 2.6735 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 2.5665 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 -2.2436 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -1.0224 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.8505 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.9703 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -3.2715 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -1.1828 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -0.6947 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 -1.1552 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.2359 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 1.2539 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 2.7316 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 0.6118 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 1.1836 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -0.1661 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 1.5747 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 3.2149 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 3.6557 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 3.4523 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -4.0392 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -2.7587 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -3.2106 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -1.8469 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -2.4325 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -0.5353 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 -0.4255 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -1.9749 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -2.8744 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -1.9170 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -1.3025 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 2.8510 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 7 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB01203 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWPOSFSPZNDTMJ-UCWKZMIHSA-N/SDF?record_type=3d > CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2 > InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 > VWPOSFSPZNDTMJ-UCWKZMIHSA-N > C17H27NO4 > 309.4006 > 309.194008357 > 5 > 49 > 0.9982628091702477 > 34.62848747952407 > 1 > 4 > 0 > 1 > (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol > 1.23 > 0.8654279130000008 > -2.14 > 0 > 1 > 2 > 1 > 14.21919114927418 > 13.586200504793112 > 9.759478916414329 > 81.95 > 85.52690000000001 > 6 > 1 > 2.25e+00 g/l > methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate > 0 $$$$