71566164 -OEChem-06251916593D 62 67 0 1 0 0 0 0 0999 V2000 -0.2072 0.5362 -2.8977 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 3.7463 1.1040 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 2.8499 0.0581 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 1.2357 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -2.6438 0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 0.5357 2.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 2.1543 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 1.6437 1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 3.8304 -0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.0353 -0.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -1.1809 -1.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -2.1585 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -3.5614 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -2.6350 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -1.1734 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -2.0259 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -0.8323 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -0.7764 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 0.0424 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 -1.4707 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 0.6041 1.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9730 0.7680 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -0.1826 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 1.8317 -0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1515 -1.0528 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -1.4164 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.8480 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -1.5460 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7115 -1.6843 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 0.9288 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -1.3905 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 -0.5557 1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.3652 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 0.6376 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 0.0184 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 2.8549 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 2.5866 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -2.2707 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -4.3922 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -3.8135 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -2.8576 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.2907 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -0.7435 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -2.4161 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 1.2237 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.2504 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 0.0705 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.3603 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 -2.0820 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -0.9973 3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -2.5650 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 -2.6894 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6869 -1.7976 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -1.6416 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -1.2508 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -2.0680 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 -0.7808 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 1.0428 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 3.3535 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 2.3834 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 1.3942 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 4.4702 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 37 1 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 36 1 0 0 0 0 9 62 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 43 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 19 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 19 30 1 0 0 0 0 19 42 1 0 0 0 0 20 32 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 33 2 0 0 0 0 24 36 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 35 2 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 54 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > DBMET02579 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMKQCBWIEAQYOI-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)C(O)OC(CO)CN2C3=CC(F)=C(NC(=O)C4(CC4)C4=CC5=C(OC(F)(F)O5)C=C4)C=C3C=C12 > InChI=1S/C26H25F3N2O6/c1-24(2)21-8-13-7-17(16(27)10-18(13)31(21)11-15(12-32)35-23(24)34)30-22(33)25(5-6-25)14-3-4-19-20(9-14)37-26(28,29)36-19/h3-4,7-10,15,23,32,34H,5-6,11-12H2,1-2H3,(H,30,33) > BMKQCBWIEAQYOI-UHFFFAOYSA-N > C26H25F3N2O6 > 518.489 > 518.166471022 > 6 > 62 > 50.59750736689572 > 1 > 3 > 0 > 0 > 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-1H,2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide > 3.43 > 4.823017467666668 > -4.54 > 0 > 6 > 0 > 12.050418302321306 > 11.37851137249711 > -2.964851848313905 > 102.18 > 123.04529999999997 > 4 > 0 > 1.49e-02 g/l > 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide > 0 $$$$