5311501 -OEChem-01121812413D 58 63 0 1 0 0 0 0 0999 V2000 2.5401 2.5769 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -1.5229 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -2.0853 -1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 0.2552 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.3757 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.3416 -0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3707 -0.4698 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 1.2666 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.8434 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -0.6876 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.9673 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -0.2759 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.3993 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.9099 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -1.0907 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.8938 -1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.8129 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.9883 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.8820 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 3.2858 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -1.0092 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 3.0313 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -0.4980 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 -0.8348 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.3177 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -0.3131 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -1.6662 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 0.8310 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 0.5185 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -0.6380 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -1.9788 2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.4656 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.0312 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.5173 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.0905 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 1.9687 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 2.3574 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.3421 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -1.9573 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -2.1480 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -0.6575 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -2.7976 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -1.8926 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -1.9795 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -1.2664 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 0.2297 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 0.0487 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -1.5699 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7479 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 4.1803 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.7377 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.5662 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -2.0899 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.4755 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8150 0.9312 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8337 -0.2481 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.6232 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 -1.7093 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 21 2 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 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB13950 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HQVHOQAKMCMIIM-HXUWFJFHSA-N/SDF?record_type=3d > CC1=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=C3N1[C@H](CN1CCOCC1)COC3=CC=C2 > InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 > HQVHOQAKMCMIIM-HXUWFJFHSA-N > C27H26N2O3 > 426.516 > 426.194342705 > 4 > 58 > 46.413941941217026 > 1 > 0 > 0 > 1 > (11R)-2-methyl-11-[(morpholin-4-yl)methyl]-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene > 3.85 > 4.474789923333333 > -4.98 > 0 > 6 > 0 > 6.348613548292802 > 43.7 > 125.47460000000002 > 4 > 1 > 4.44e-03 g/l > (11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene > 0 $$$$