9908900 -OEChem-10051722513D 58 61 0 1 0 0 0 0 0999 V2000 1.0347 -1.0740 2.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.3406 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 3.2849 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -1.5823 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.9227 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 1.3728 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -0.1414 0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 -1.1081 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.9984 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -2.3327 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -1.9735 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5333 -1.4501 1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2011 -2.5650 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -2.5131 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -3.6251 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -3.0824 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 0.2716 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 2.6785 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 3.7354 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.4016 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 2.4392 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 1.7844 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 0.9226 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 2.2372 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.7253 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 1.3792 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 0.2195 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 -0.6005 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -0.8235 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.7378 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -0.5273 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -0.8378 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -2.7601 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -3.0575 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -2.7640 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -0.5594 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -1.8039 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -3.0038 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -3.3228 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -2.0853 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -3.9774 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -4.4925 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -2.3004 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -3.8803 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -0.7241 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 1.2800 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 2.9509 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.6367 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 4.6937 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 3.8532 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 4.2137 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.4773 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 1.9504 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 2.7505 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 1.2325 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.3731 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -0.2691 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -1.1271 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 45 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 29 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 M END > DB12685 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULGNGSQNNMKROG-WOJBJXKFSA-N/SDF?record_type=3d > O[C@@H]1CCCC[C@H]1N(C1CC1)C(=O)NCCCOC1=CC=C2NC(=O)C=CC2=C1 > InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1 > ULGNGSQNNMKROG-WOJBJXKFSA-N > C22H29N3O4 > 399.491 > 399.215806426 > 4 > 58 > 43.675246489677114 > 1 > 3 > 0 > 1 > 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-oxo-1,2-dihydroquinolin-6-yl)oxy]propyl}urea > 2.38 > 1.8250316683333327 > -3.45 > 1 > 4 > 0 > 14.726043226276161 > 14.193998297205525 > -0.20228516877448255 > 90.9 > 112.05839999999998 > 7 > 1 > 1.41e-01 g/l > 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl}urea > 0 $$$$