86298861 -OEChem-07282211043D 59 63 0 0 0 0 0 0 0999 V2000 -1.4201 -5.3331 -1.4330 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 2.5309 -1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -0.8295 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 2.9707 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 0.5522 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.8005 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 1.2296 1.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -0.5430 1.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 0.4631 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.1165 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 1.2551 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -0.9918 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.1786 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.7566 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.9383 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 2.1499 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 -0.6020 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -2.4575 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 1.0725 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.6641 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.2907 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 0.1066 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 0.0198 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 1.8898 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 0.8089 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 1.6872 3.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -3.2180 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -3.0816 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 1.7722 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -4.6026 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -4.4661 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -0.5013 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 -5.2267 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 3.8011 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 -1.2705 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 4.3020 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 0.5568 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 2.2347 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 3.2161 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -1.6657 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -0.0932 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -0.6100 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 2.6535 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 2.7790 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 1.3634 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 1.2773 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -2.7423 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -2.4987 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 2.4136 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 -4.9521 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -6.3047 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 3.7377 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 4.5064 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -2.3365 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 -1.1389 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4745 -0.9401 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1016 3.6002 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 5.2813 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5224 4.3834 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 34 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 9 25 1 0 0 0 0 9 32 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 18 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 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 24 29 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 35 1 0 0 0 0 33 51 1 0 0 0 0 34 36 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > DB16878 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XRPSUWYWZUQALB-UHFFFAOYSA-N/SDF?record_type=3d > CCOC1=CC2=C(C=C1)C(=NN(CC(=O)N(C)C1=CC3=C(C=C1)N=C(C)O3)C2=O)C1=CC=CC(F)=C1 > InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3 > XRPSUWYWZUQALB-UHFFFAOYSA-N > C27H23FN4O4 > 486.503 > 486.1703334 > 5 > 59 > -2.5262348745123793e-05 > 50.89332159482797 > 1 > 0 > 0 > 0 > 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-1,2-dihydrophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide > 3.89 > 3.5482899073333343 > -4.31 > 1 > 0 > 5 > 0 > 11.58067354897343 > 0.9995560830742389 > 88.24000000000001 > 131.07750000000001 > 6 > 1 > 2.40e-02 g/l > 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide > 0 $$$$