15479177 -OEChem-05201910493D 55 59 0 1 0 0 0 0 0999 V2000 0.0167 -2.1396 -1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -2.9957 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.7176 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 1.6674 0.1103 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3599 -0.9113 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 0.2486 -0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1379 -0.6313 0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4830 0.5800 2.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6307 -0.1576 0.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4327 -0.5216 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.1336 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.8647 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -0.2427 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 2.4701 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 0.5335 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -2.0646 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 0.7635 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 1.7267 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 0.6893 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 0.0245 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 -0.3653 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 1.4205 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.7265 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -3.4478 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 1.0724 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 0.0142 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 0.2772 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.1156 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.7604 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -1.2379 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -1.4532 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.2630 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 0.9248 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -0.7656 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 2.1183 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 2.7002 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 3.0829 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 3.1931 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 1.6226 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 0.3589 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 1.1924 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 2.4768 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.6945 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 0.1953 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 -1.0507 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 2.2493 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 -1.5522 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -3.8370 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -3.3697 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 -4.1192 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 1.6354 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 -0.2409 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 0.8406 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 -0.7875 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 0.4653 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB15096 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTJQBBHYRQYDEG-SVBQBFEESA-N/SDF?record_type=3d > COCC[C@H]1C[C@H]2CN3CCC4=C(NC5=C4C=CC=C5)[C@](C2)([C@H]13)C(=O)OC > InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14-,15+,20+,22-/m1/s1 > DTJQBBHYRQYDEG-SVBQBFEESA-N > C22H28N2O3 > 368.477 > 368.20999277 > 3 > 55 > 41.904850094221196 > 1 > 1 > 0 > 1 > methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate > 3.57 > 2.725316581 > -3.97 > 0 > 5 > 1 > 16.378598605340958 > 8.393439315932621 > 54.56 > 104.61839999999998 > 5 > 1 > 3.96e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$