5284371 -OEChem-04141917033D 43 47 0 1 0 0 0 0 0999 V2000 -1.5926 -1.0371 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -3.2224 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 0.7880 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.7132 0.4612 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7585 -0.6767 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8071 -1.0215 -0.4031 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5499 0.3087 -0.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3170 -1.7404 0.9876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4691 -0.1453 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.3674 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.4045 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.0021 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 1.3820 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -2.8532 -0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1865 -1.7246 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 0.1347 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -2.5460 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.7894 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 2.2630 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 0.9951 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 2.0799 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 1.7390 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -1.7265 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.0818 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -2.2310 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9692 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.1975 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 1.2209 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 2.4078 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 1.9354 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 1.1554 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -3.7461 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -1.5936 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -3.0700 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 2.7539 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 1.5529 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 1.9100 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 3.0800 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 2.8061 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -3.4351 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 2.7381 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6882 1.4255 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.7389 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 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 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > DB00318 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OROGSEYTTFOCAN-DNJOTXNNSA-N/SDF?record_type=3d > [H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC > InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 > OROGSEYTTFOCAN-DNJOTXNNSA-N > C18H21NO3 > 299.3642 > 299.152143543 > 4 > 43 > 31.945923610648677 > 1 > 1 > 0 > 1 > (1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol > 1.20 > 1.3429512830000006 > -2.72 > 0 > 5 > 1 > 13.782739294723577 > 9.19278496599547 > 41.93 > 84.60470000000001 > 1 > 1 > 5.77e-01 g/l > (1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol > 0 $$$$