121383526 -OEChem-09152310443D 87 93 0 1 0 0 0 0 0999 V2000 -7.4583 0.2786 2.4246 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.4347 -2.2829 2.2937 F 0 0 0 0 0 0 0 0 0 0 0 0 15.7611 2.4337 0.5499 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7787 0.8434 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -1.7589 -0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6788 -1.5766 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9198 2.8801 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -1.2786 -0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 3.2969 -1.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -1.0323 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9299 3.6595 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 0.7617 0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 0.8107 -0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1053 0.2149 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0368 -0.7180 -1.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7656 0.0971 -2.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5630 2.2608 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5745 -0.0252 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -1.1091 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4765 -0.2427 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6385 -0.5709 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -1.6339 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4425 -1.0056 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6046 -1.3337 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8892 3.0994 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -0.1803 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -2.2474 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5066 -1.5510 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 0.1511 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -2.3445 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 -1.3973 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -1.0505 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 -2.0992 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -0.9323 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -1.9809 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5305 3.7598 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.9132 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -0.5482 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 -1.9218 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 0.2159 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9065 -1.8012 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 0.3363 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 -0.6722 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -0.5475 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8355 1.1889 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8604 0.2474 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1370 2.5507 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1864 0.6679 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4630 2.9713 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4877 2.0299 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 -0.2993 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 1.0028 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6115 -1.6227 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 0.8172 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 -0.5301 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 2.9067 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 2.3719 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -1.7960 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -0.2175 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7516 -0.4208 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3665 -1.1744 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4339 -1.7578 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7887 2.8415 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -0.4609 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.7288 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -1.9447 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -3.2477 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 0.9477 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 0.5329 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -2.7479 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -3.0497 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -2.5605 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -0.4877 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -2.3409 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1497 4.1832 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 0.3961 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -1.2775 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.3725 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -2.8058 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 1.0075 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -2.5949 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 1.2125 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8263 1.5319 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7072 -0.8223 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3484 3.2951 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9857 -0.0637 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6981 4.0315 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 28 1 0 0 0 0 3 50 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 44 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 9 36 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 37 1 0 0 0 0 11 25 2 0 0 0 0 11 36 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 83 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 60 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 28 2 0 0 0 0 23 61 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 44 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 84 1 0 0 0 0 47 49 2 0 0 0 0 47 85 1 0 0 0 0 48 50 2 0 0 0 0 48 86 1 0 0 0 0 49 50 1 0 0 0 0 49 87 1 0 0 0 0 M END > DB18251 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OSAMZQJKSCAOHA-CWRQMEKBSA-N/SDF?record_type=3d > CC1=CC(=CC=C1OC[C@@H]1CO[C@](CN2C=NC=N2)(C1)C1=CC=C(F)C=C1F)N1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=CC=C(F)C=C1 > InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38-/m1/s1 > OSAMZQJKSCAOHA-CWRQMEKBSA-N > C38H37F3N6O3 > 682.748 > 682.287923564 > 7 > 87 > 1.9901976109859483 > 71.94631246573898 > 0 > 1 > 0 > 0 > 4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}-3-methylphenyl)piperazin-1-yl]-N-(4-fluorophenyl)benzamide > 6.965115297666666 > 1 > 0 > 7 > 0 > 15.967711506161507 > 3.9940696007847896 > 84.75 > 199.65489999999988 > 10 > 0 > 4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}-3-methylphenyl)piperazin-1-yl]-N-(4-fluorophenyl)benzamide > 0 $$$$