46199646 -OEChem-10051722333D 64 68 0 1 0 0 0 0 0999 V2000 0.4471 -1.0700 1.9951 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 -2.8473 0.1539 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -3.7870 -0.5887 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 3.2722 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 -1.9559 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -1.8349 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -0.1049 -2.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -3.0793 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 -4.5315 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.2506 0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -0.0323 0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 2.4780 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 3.1151 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 3.8500 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 1.3488 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.3838 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 0.2285 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 1.4194 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.7937 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.8711 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 1.1316 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 1.0170 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 0.3706 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.7246 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 0.1107 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 1.2941 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.6805 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 1.8553 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -1.1337 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -0.3046 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -0.7084 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 -0.0656 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 1.2015 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 2.4393 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -2.4040 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2406 -2.5941 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 -3.3462 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 4.7189 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 3.4773 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 2.7695 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 3.9857 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 0.1553 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 2.2906 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.6211 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 0.4209 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 2.6012 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 2.7769 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -1.3074 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -0.8626 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -1.6039 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 -1.0367 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5530 0.0955 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 2.4905 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 1.5728 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4648 0.2444 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8247 1.8842 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3359 2.4996 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 3.3314 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -2.1900 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 -2.8903 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -3.6485 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 -0.8364 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -3.3738 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 -5.1037 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 24 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 35 1 0 0 0 0 8 63 1 0 0 0 0 9 37 1 0 0 0 0 9 64 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 44 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 38 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 27 1 0 0 0 0 20 30 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 35 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 53 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > DB11712 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJUVRTYWUMPBTR-MRXNPFEDSA-N/SDF?record_type=3d > CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C(F)C=C2N1C[C@@H](O)CO > InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 > MJUVRTYWUMPBTR-MRXNPFEDSA-N > C26H27F3N2O6 > 520.505 > 520.182121086 > 6 > 64 > 51.79260830814968 > 1 > 4 > 0 > 0 > 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide > 2.97 > 4.025537837 > -4.62 > 1 > 5 > 0 > 13.896975613908356 > 11.538956671083309 > -2.764811990948031 > 113.18 > 125.5255 > 8 > 0 > 1.24e-02 g/l > 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl}cyclopropane-1-carboxamide > 0 $$$$