11197931 -OEChem-10051721063D 39 42 0 1 0 0 0 0 0999 V2000 -0.8533 3.6488 -1.4553 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 3.7693 0.5776 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.2578 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 -1.4673 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 -0.8981 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.9220 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4214 1.0077 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3144 1.7719 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.3047 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 2.9336 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -0.5313 0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1623 -0.2056 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -1.2475 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -0.6298 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -0.3011 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 -2.3311 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.6651 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -0.6845 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 -1.3938 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -2.4044 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -0.7553 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -0.7748 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -0.8103 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.4223 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.0752 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 2.1071 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 1.2429 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 2.1115 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 2.9767 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -1.0388 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 0.4920 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 -3.1272 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.6206 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.6518 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1243 -3.2542 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -0.7818 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.8152 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.6838 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.9259 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 M END > DB07638 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJSMFUTULGSHNQ-ZOBUZTSGSA-N/SDF?record_type=3d > [H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1 > InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1 > QJSMFUTULGSHNQ-ZOBUZTSGSA-N > C18H16F2O3 > 318.3146 > 318.106750788 > 3 > 39 > -0.005528086894855919 > 30.414634168030123 > 1 > 2 > 0 > 1 > (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol > 3.78 > 3.5968321479999994 > -3.78 > 0 > 0 > 4 > 0 > 10.084964741104647 > 9.350485837991071 > -4.867841615694899 > 49.69 > 81.0912 > 1 > 1 > 5.32e-02 g/l > biotin > 0 $$$$