87055263 -OEChem-05201910363D 62 66 0 1 0 0 0 0 0999 V2000 -8.5318 1.7176 1.0865 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -2.5128 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -1.0304 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -2.0574 2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 3.5747 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2589 -1.6286 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7853 -0.3566 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -0.1735 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -1.8239 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -2.2261 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2992 0.4507 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8611 -1.9256 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0189 -1.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5724 1.0828 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -0.6519 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.9023 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.9629 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -0.2899 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -1.2063 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 2.2784 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.3455 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -0.5831 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -1.9707 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -1.2085 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 2.0045 1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -0.6017 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -2.3848 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 2.3561 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 3.3428 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 -1.7825 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -2.6735 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 3.4984 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 4.4850 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 4.5629 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 -0.2737 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 0.4704 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 0.1682 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0875 -2.0207 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 -2.5755 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -3.3155 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -1.9044 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 0.4939 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2461 0.0480 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -0.8364 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -2.3515 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 0.5083 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.4153 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -0.0509 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -2.5092 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.1544 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 2.2990 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 1.6170 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 2.9237 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 0.0749 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -3.0850 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 1.5348 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 3.2975 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 -3.5917 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 5.3138 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 5.4553 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.3332 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.7509 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 30 1 0 0 0 0 4 61 1 0 0 0 0 5 32 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 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 46 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB14934 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJAAPZIFCQQQKX-NDEPHWFRSA-N/SDF?record_type=3d > CC1=C([C@@H](OC2=CC=C(O)C=C12)C1=CC=C(OCCN2CC(CF)C2)C=C1)C1=CC(O)=CC=C1 > InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 > KJAAPZIFCQQQKX-NDEPHWFRSA-N > C28H28FNO4 > 461.533 > 461.200236549 > 5 > 62 > 49.41064276265884 > 1 > 2 > 0 > 1 > (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol > 5.14 > 4.81843873840556 > -4.91 > 1 > 5 > 1 > 9.42659550593135 > 8.733521051120032 > 7.751606252499448 > 62.16 > 129.9689 > 7 > 1 > 5.71e-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 $$$$