23730143 -OEChem-10051722543D 84 89 0 0 0 0 0 0 0999 V2000 -14.8646 1.1080 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1434 -2.2281 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 1.6875 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.3279 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0637 1.0882 0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6636 -0.4014 1.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 -2.7734 -0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.5506 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 2.3661 -1.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 0.8045 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2072 -1.0900 -0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6741 2.0705 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8544 -0.1504 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6795 0.8182 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1206 2.3268 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2972 0.1579 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0302 -0.1302 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3022 -1.4638 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -1.5915 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 -0.5800 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.1801 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -2.5368 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8851 -4.0807 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 1.1884 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 0.8286 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 1.1737 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 0.4168 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 2.3746 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 3.4553 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -0.4035 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -0.5155 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.7268 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 0.6357 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -1.7702 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 0.5294 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -1.8766 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2593 -0.0011 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4329 0.6844 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -0.8380 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0383 0.8176 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9825 -0.2958 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7907 0.1195 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8658 -0.9290 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2719 1.4964 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3678 -0.4281 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6541 1.3426 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2023 0.3789 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6499 1.7009 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1217 3.0165 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8345 -0.6248 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4971 -0.8723 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1086 1.7558 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 0.4008 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5945 3.0128 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1827 2.7838 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3669 0.5409 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9016 -0.7533 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0206 0.3117 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5303 -1.0989 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 0.2093 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 0.4695 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 -3.3470 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5315 -4.1403 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 -4.8480 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 -4.2195 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.1797 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.5706 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 3.2288 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 3.0613 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 4.1919 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 3.9196 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 1.4968 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.6314 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -2.6756 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4426 1.4529 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -2.8646 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 -1.7934 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5825 1.5632 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 1.0571 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3261 -1.5968 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8531 2.2538 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 -1.1755 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2994 1.9718 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2797 0.2519 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 25 2 0 0 0 0 4 30 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 66 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 10 72 1 0 0 0 0 11 41 1 0 0 0 0 11 43 2 0 0 0 0 12 15 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 17 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 21 22 2 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 32 39 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 40 2 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 44 2 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 45 2 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 46 1 0 0 0 0 44 81 1 0 0 0 0 45 47 1 0 0 0 0 45 82 1 0 0 0 0 46 47 2 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > DB12892 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OEKXCVYZBVOWBR-BQYQJAHWSA-N/SDF?record_type=3d > CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC=C(\C=C\C4=CN=C5C=CC=CC5=C4)C=C3)=CN2C)C=C1C(=O)NCCN1CCOCC1 > InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+ > OEKXCVYZBVOWBR-BQYQJAHWSA-N > C36H37N7O4 > 631.737 > 631.290702699 > 6 > 84 > 72.44789058633339 > 1 > 3 > 0 > 0 > 1-methyl-N-(1-methyl-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{4-[(E)-2-(quinolin-3-yl)ethenyl]benzamido}-1H-pyrrole-2-carboxamide > 4.30 > 3.976094152666666 > -5.15 > 1 > 6 > 0 > 14.997161617769105 > 14.228896792147282 > 5.993190906760507 > 122.52 > 186.6357999999999 > 10 > 0 > 4.45e-03 g/l > 1-methyl-N-(1-methyl-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}pyrrol-3-yl)-4-{4-[(E)-2-(quinolin-3-yl)ethenyl]benzamido}pyrrole-2-carboxamide > 0 $$$$