9823294 -OEChem-03141916413D 55 58 0 1 0 0 0 0 0999 V2000 4.5395 1.2101 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -1.5050 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.5292 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -1.1052 -0.8761 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7315 2.2658 0.4359 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2386 -0.6181 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.2089 1.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6359 -0.0674 0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2987 1.1146 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -0.7490 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -1.2832 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -1.2913 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 2.3523 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -0.8164 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -1.3093 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.8986 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -1.4240 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 3.4567 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.9624 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -0.4199 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 0.2238 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.1346 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -1.4058 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 1.4073 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 0.7098 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 2.2516 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 1.9029 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -1.2248 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -0.2074 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 1.2186 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 1.1120 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -2.2565 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -0.9964 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.4557 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 2.4113 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 3.2442 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -0.4204 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -0.5952 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -2.3252 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 -1.1757 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -2.3231 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 3.6506 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 3.3471 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 4.3370 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -2.4392 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -1.4696 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -1.7538 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 -2.2252 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 1.7506 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6941 0.4531 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 3.1812 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 2.5608 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 -0.9114 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -2.1676 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 -0.4691 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > DB06525 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOBDWFRKFSPCRB-UNMCSNQZSA-N/SDF?record_type=3d > CCC1=C(NC(=O)OC2=CC3=C(C=C2)N(C)[C@H]2ON(C)CC[C@@]32C)C=CC=C1 > InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1 > ZOBDWFRKFSPCRB-UNMCSNQZSA-N > C22H27N3O3 > 381.476 > 381.205241741 > 5 > 55 > 42.44977861994572 > 1 > 1 > 0 > 1 > (4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-[1,2]oxazino[6,5-b]indol-6-yl N-(2-ethylphenyl)carbamate > 4.03 > 4.821156600666668 > -3.44 > 0 > 4 > 0 > 12.904944336885809 > 2.0561315400774745 > 54.040000000000006 > 110.54960000000001 > 4 > 1 > 1.40e-01 g/l > [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate > 0 $$$$