139593415 -OEChem-12152015033D 76 81 0 1 0 0 0 0 0999 V2000 -2.1856 -5.2360 1.9758 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -4.3372 3.9528 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 5.1255 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -1.4067 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 3.3706 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 3.9179 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 2.2941 1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -2.0213 2.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 2.4348 1.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 -3.0596 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -2.0530 -1.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -3.3596 -1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 3.6006 1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1377 3.6399 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 4.8767 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.9556 -0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5027 4.2671 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -2.0817 -0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5189 0.3327 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 -2.7895 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 1.2841 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.8485 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 0.5817 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -1.4984 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 2.4845 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -1.6586 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 0.6905 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -2.8099 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 2.7452 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -2.7374 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 1.7874 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -1.2359 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.3578 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -2.9418 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.1258 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.4140 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -3.8168 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 4.3836 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 4.9381 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 0.3966 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -4.0820 2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 -1.5297 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -0.7136 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -3.7783 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 3.6030 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 4.3067 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 2.6678 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 5.7300 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 4.8308 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -0.7588 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 3.5093 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 4.8478 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -1.6418 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 2.0963 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -3.2953 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -2.0914 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -3.5572 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -3.8325 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 1.0910 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -0.1485 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -3.6215 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 1.9766 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 0.6058 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 0.0280 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.5120 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -4.8651 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 5.1756 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 3.9519 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 5.7488 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 5.3315 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4541 1.0226 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -2.3806 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7139 -0.9403 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -4.6121 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -2.8811 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -3.6277 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 29 1 0 0 0 0 6 39 1 0 0 0 0 7 22 2 0 0 0 0 8 34 2 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 54 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 32 1 0 0 0 0 12 37 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 23 31 2 0 0 0 0 23 60 1 0 0 0 0 24 30 2 0 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 36 1 0 0 0 0 27 35 2 0 0 0 0 27 40 1 0 0 0 0 28 30 1 0 0 0 0 28 37 1 0 0 0 0 29 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 35 1 0 0 0 0 32 42 2 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 34 41 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 43 2 0 0 0 0 40 71 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > DB16347 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZZWJKLGCDHYVMB-XGBAOLAVSA-N/SDF?record_type=3d > C[C@@H](NC(=O)C(C)(F)F)[C@@H](OC1=CC=C2N(N=CC2=C1)C1=CC(=CC=C1)C(=O)N[C@@H]1CCOC1)C1=CC=C2OCCOC2=C1 > InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m1/s1 > ZZWJKLGCDHYVMB-XGBAOLAVSA-N > C32H32F2N4O6 > 606.627 > 606.228991092 > 7 > 76 > -0.005134175098292538 > 61.43269370625087 > 1 > 2 > 0 > 0 > 3-{5-[(1S,2R)-2-(2,2-difluoropropanamido)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-1H-indazol-1-yl}-N-[(3R)-oxolan-3-yl]benzamide > 4.14 > 3.5232550573333334 > -5.21 > 1 > 0 > 6 > 0 > 15.16662919569396 > 9.287230332502872 > 0.8774051573367168 > 112.94000000000001 > 156.99069999999995 > 9 > 0 > 3.77e-03 g/l > 8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid > 0 $$$$