121301049 -OEChem-05201910333D 61 66 0 1 0 0 0 0 0999 V2000 8.0835 0.3694 1.1067 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -0.8558 -0.5632 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -6.1943 -0.4459 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -6.9569 1.2651 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 2.8713 -1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -1.4954 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 0.0223 0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 1.3935 -0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -5.3358 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6375 1.8360 1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.9231 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 1.0421 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 2.8658 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 4.2474 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 3.0612 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 2.5043 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 2.2680 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 0.2895 -0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8258 1.3740 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 3.3029 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 0.7710 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.2061 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -0.1926 -0.7742 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1307 1.0774 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9809 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 1.8599 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -1.9970 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 0.3001 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -1.8473 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -3.3775 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.2405 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -3.2281 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -3.9914 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 0.5396 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 0.5144 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 0.9935 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 0.9684 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0928 1.2077 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -5.8261 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4335 1.6802 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 2.9622 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 4.7377 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 4.9359 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 2.7701 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 0.6563 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 0.4922 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.7437 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 4.1793 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 1.7925 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 0.8129 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 -0.2954 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 3.5935 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.2723 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -3.9768 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -3.6706 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 0.3774 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 0.3226 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4069 1.1741 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 1.1194 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -5.1338 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5444 2.1545 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 33 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 61 1 0 0 0 0 11 40 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 30 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 38 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 40 1 0 0 0 0 39 60 1 0 0 0 0 M END > DB14894 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QVDYQHXNAQHIKH-TZIWHRDSSA-N/SDF?record_type=3d > OC(=O)C1=CC=C(C=C1)[C@H]1C[C@@H](NC(=O)C2(CC2)C2=CC3=C(OC(F)(F)O3)C=C2)C2=C(O1)C=C(OC(F)F)C=C2 > InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1 > QVDYQHXNAQHIKH-TZIWHRDSSA-N > C28H21F4NO7 > 559.47 > 559.125414672 > 7 > 61 > 50.64566719115044 > 0 > 2 > 0 > 0 > 4-[(2R,4R)-4-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-7-(difluoromethoxy)-3,4-dihydro-2H-1-benzopyran-2-yl]benzoic acid > 4.20 > 6.404893903333333 > -5.61 > 1 > 6 > -1 > 12.420394177278617 > 4.0624040298231705 > -1.6425515637448906 > 103.32000000000002 > 126.84810000000002 > 7 > 0 > 1.37e-03 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 $$$$