5362460 -OEChem-10061700223D 62 68 0 1 0 0 0 0 0999 V2000 0.6089 0.3112 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -1.9656 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 2.4941 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 -4.1356 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 0.9036 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 0.0217 0.4646 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.5963 -3.3525 -1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 3.6640 1.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -0.3085 0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7469 -1.2725 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8874 -0.4273 -0.6364 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5577 -0.8094 1.4169 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8157 0.2803 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.7834 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 0.7208 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 0.8940 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 1.3321 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -2.0600 0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8800 -2.0236 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 1.1230 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -2.3631 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 0.5976 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.3569 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 2.1370 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 2.7687 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -3.0802 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.7781 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -2.8527 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 2.2246 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 -1.9789 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -3.5139 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -1.7862 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 1.6458 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 3.2116 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -2.4905 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 2.0848 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 3.0872 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -2.0391 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -1.1004 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -1.0551 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -0.5215 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 1.0434 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 0.2853 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 1.5078 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 1.8803 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.0681 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -2.9240 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.3142 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -2.9073 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 1.5742 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5293 -0.0727 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7213 0.7260 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 2.8259 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 3.5655 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 -1.4419 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -4.2087 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -1.1074 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 0.8612 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 3.7066 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 -2.3751 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 1.6550 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5348 3.4643 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 31 1 0 0 0 0 7 35 2 0 0 0 0 8 34 1 0 0 0 0 8 37 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > DB13454 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HNDXBGYRMHRUFN-CIVUWBIHSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(OC(=O)C4=CN=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(=O)C1=CN=CC=C1 > InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1 > HNDXBGYRMHRUFN-CIVUWBIHSA-N > C29H25N3O5 > 495.535 > 495.179420917 > 6 > 62 > 51.114795360901056 > 1 > 0 > 0 > 0 > (1S,5R,13R,14S,17R)-4-methyl-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl pyridine-3-carboxylate > 3.27 > 3.2220129559999995 > -3.84 > 1 > 7 > 1 > 9.096040782262511 > 90.85000000000001 > 135.4526 > 6 > 1 > 7.09e-02 g/l > (1S,5R,13R,14S,17R)-4-methyl-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl pyridine-3-carboxylate > 0 $$$$