44537841 -OEChem-05201910363D 67 68 0 1 0 0 0 0 0999 V2000 8.5934 1.7309 0.4144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.8625 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.8471 -2.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -0.4355 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 0.8106 1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -0.8666 -0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 0.1855 -0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 -0.6013 -0.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.3292 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -0.7713 0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1517 -1.8570 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.1939 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -0.4055 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -0.2464 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -2.5134 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -0.1354 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.4435 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.5750 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6236 1.2454 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -0.9392 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 2.0055 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 1.8222 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -0.3625 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 2.1995 -2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 3.0237 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 1.0183 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 -0.2974 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -1.1192 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3721 -0.0163 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5844 -0.6420 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8373 0.8805 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -2.1745 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -2.7419 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.4717 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 1.1199 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 0.3477 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -1.2729 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 0.0795 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -0.6333 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 0.6383 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 -2.2015 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -2.9523 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -3.3129 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -1.5061 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.4768 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.9133 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 -2.0172 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.2056 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.1821 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 2.8990 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -1.0010 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 3.2311 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 1.5568 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 2.0280 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 4.0461 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 2.9062 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 2.9141 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 -0.4442 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 -1.7285 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 -1.7789 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 -1.2348 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2609 0.1306 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1484 -1.2900 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 1.4276 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 1.6425 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3312 0.3014 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3224 1.4938 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 17 2 0 0 0 0 4 27 2 0 0 0 0 5 29 1 0 0 0 0 5 67 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 7 49 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > DB14941 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GTDPZONCGOCXOD-JPYJTQIMSA-N/SDF?record_type=3d > CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(C2=CC=C(Cl)C=C2)C(C)(C)C1 > InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1 > GTDPZONCGOCXOD-JPYJTQIMSA-N > C23H36ClN3O4 > 454.01 > 453.2394344 > 4 > 67 > 49.508484036969705 > 1 > 4 > 0 > 1 > 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea > 2.56 > 2.2072414826666655 > -3.55 > 0 > 2 > 0 > 14.664813611113646 > 13.570716949533043 > -1.0926228383316816 > 101.9 > 121.2656 > 6 > 1 > 1.28e-01 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 $$$$