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-0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -0.7125 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -0.6991 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -2.0432 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -2.0303 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -1.4871 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -2.2869 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 0.5194 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 1.4415 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -3.4243 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.1235 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 2.3960 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -2.6719 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -3.4716 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 0.2993 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 1.2211 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 3.0890 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -3.3350 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 3.6800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.6764 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -3.6642 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 2.9487 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 0.6500 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 -2.2319 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 2.8386 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 5.1326 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 3.7882 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 1.2798 2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9907 -0.7707 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.2380 3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 0.0343 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -0.9173 -3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 0.8223 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 2.7634 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 2.1599 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 3.3527 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -0.6671 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 0.0904 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.1234 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.6474 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -2.0867 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.8742 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 -2.8569 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -2.0599 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -0.7336 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -2.1865 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 0.2433 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 1.8859 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -4.2659 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -3.6506 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 2.3069 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -2.8078 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -4.2346 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6373 -0.1461 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 1.4983 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -3.1909 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -4.2980 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 2.8178 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 3.2630 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4942 -2.4108 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -1.2486 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 4.4310 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 2.8031 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 4.2259 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 5.1613 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 5.7745 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 5.5785 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 1.8041 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 2.8065 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 3.2551 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 2.1314 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.8061 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6882 -0.6432 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 0.1286 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 -0.9963 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -0.6184 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.6490 4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.1153 4.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 42 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 43 1 0 0 0 0 3 48 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 47 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 32 1 0 0 0 0 25 64 1 0 0 0 0 26 33 2 0 0 0 0 26 65 1 0 0 0 0 27 34 1 0 0 0 0 27 66 1 0 0 0 0 28 35 2 0 0 0 0 28 67 1 0 0 0 0 29 37 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 39 1 0 0 0 0 31 41 2 0 0 0 0 31 70 1 0 0 0 0 32 40 2 0 0 0 0 32 71 1 0 0 0 0 33 40 1 0 0 0 0 33 72 1 0 0 0 0 34 42 2 0 0 0 0 34 73 1 0 0 0 0 35 42 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 36 41 1 0 0 0 0 37 43 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 39 77 1 0 0 0 0 41 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 47 49 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 M END > DB14793 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QBGKPEROWUKSBK-QPPIDDCLSA-N/SDF?record_type=3d > CCOC1=C(C=CC(=C1)C(C)(C)C)C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)C1=CC=C(Cl)C=C1 > InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 > QBGKPEROWUKSBK-QPPIDDCLSA-N > C38H48Cl2N4O4S > 727.783 > 726.277332148 > 6 > 97 > 78.9256497472933 > 0 > 0 > 0 > 0 > 1-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]-4-(3-methanesulfonylpropyl)piperazine > 7.31 > 6.883477587666668 > -7.14 > 1 > 5 > 0 > 5.342906766694445 > 82.52000000000001 > 199.7796999999999 > 10 > 0 > 5.24e-05 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 $$$$