5462328 -OEChem-11231813023D 50 54 0 1 0 0 0 0 0999 V2000 -0.9199 0.1999 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -1.8086 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 2.6925 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -3.8122 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 1.4418 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -0.4500 0.2841 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2935 -0.5616 0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9796 -1.4478 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1773 -0.6232 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0929 -1.0065 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2883 -0.2533 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 0.7046 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 0.7076 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.3112 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 1.3590 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -2.0598 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0010 -1.9396 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 1.1073 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -2.1987 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 0.0675 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 2.5412 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 2.2748 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 3.0046 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -2.7734 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -2.3768 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 2.1910 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 2.7086 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.3506 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.2384 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -1.4294 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -1.1812 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.4533 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.4609 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 1.4309 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 1.3708 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 0.2769 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -3.0353 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -2.1087 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -2.5536 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 1.1168 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -0.5235 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -0.0121 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 3.0983 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 3.9254 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -1.4364 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 -2.2788 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -3.1500 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 2.3870 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3833 2.3027 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 3.7988 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 39 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 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > DB01452 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVGLGOZIDCSQPN-PVHGPHFFSA-N/SDF?record_type=3d > [H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5 > InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 > GVGLGOZIDCSQPN-PVHGPHFFSA-N > C21H23NO5 > 369.411 > 369.157622851 > 4 > 50 > 38.19242783020298 > 1 > 0 > 0 > 1 > (1S,5R,13R,14S,17R)-10-(acetyloxy)-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-yl acetate > 2.30 > 1.5490089333333337 > -3.14 > 0 > 5 > 1 > 9.09925519553095 > 65.07000000000001 > 98.42540000000002 > 4 > 1 > 2.66e-01 g/l > (1S,5R,13R,14S,17R)-10-(acetyloxy)-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-yl acetate > 0 $$$$