6712731 -OEChem-05151913043D 43 47 0 1 0 0 0 0 0999 V2000 2.0294 0.6113 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 1.9531 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 3.4508 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -1.4947 0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -0.6839 0.5272 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3145 0.5419 0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3945 0.9917 -0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2490 -0.2797 -0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8843 1.4802 0.8403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9882 0.0654 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.5945 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 1.6896 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 2.3230 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3985 -1.4189 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 2.8283 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -1.0124 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -1.5613 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -0.5377 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 -1.7144 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8927 -2.5624 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5242 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -2.5512 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.0165 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 2.1355 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.9211 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -0.3402 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 2.1123 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 0.9904 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.7470 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.1807 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -2.3827 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 3.3302 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 3.6000 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -1.9825 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -1.1186 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 1.4864 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -1.4448 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -1.8108 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -2.6979 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -3.3507 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 3.9491 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -3.3462 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -2.2712 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 M END > DBMET02514 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AABLHGPVOULICI-ZOFKVTQNSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2O > InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11?,12-,15+,16+,17-/m1/s1 > AABLHGPVOULICI-ZOFKVTQNSA-N > C17H21NO4 > 303.358 > 303.14705816 > 5 > 43 > 31.517703299083138 > 1 > 3 > 0 > 1 > (1S,5R,13R,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol > 0.53 > 0.1966529313687925 > -1.17 > 0 > 5 > 1 > 13.493732806061095 > 10.166495170306087 > 8.890411903150467 > 73.16 > 80.45690000000002 > 0 > 1 > 2.06e+01 g/l > (1S,5R,13R,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol > 0 $$$$