20055352 -OEChem-10061700263D 57 60 0 1 0 0 0 0 0999 V2000 4.2383 2.3146 0.6894 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 2.4692 -1.2387 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 3.6173 0.4704 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 -0.0577 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 0.4458 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -1.8357 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 0.7187 -0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7117 -0.3074 0.1812 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2689 0.4802 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2253 -0.9422 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6660 -1.2668 0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9599 0.2686 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2384 -1.6960 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -2.0294 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 2.0641 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 1.5355 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 1.7977 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 1.2938 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6317 -0.1133 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -0.3112 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -2.5963 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -1.4520 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 -0.2608 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -2.8499 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -0.3262 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 2.4585 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -1.6882 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -1.7308 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 0.6229 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 0.5583 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -0.9354 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -1.7527 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -2.4832 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -2.1919 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -2.9877 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 2.8455 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 2.4024 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 2.5295 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 1.5352 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 2.1983 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.3322 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 1.3459 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 0.6377 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -1.0949 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -0.4977 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.5787 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -3.4535 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -2.3628 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.5349 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.6153 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -3.7509 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -2.9998 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 0.4518 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 0.4737 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -2.2544 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 -1.9344 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 -2.1245 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 53 1 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DB13610 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CDZJOBWKHSYNMO-SCUQKFFVSA-N/SDF?record_type=3d > CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F > InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1 > CDZJOBWKHSYNMO-SCUQKFFVSA-N > C22H29F3O3 > 398.466 > 398.206879283 > 3 > 57 > 40.23899188759938 > 1 > 1 > 0 > 1 > (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-(trifluoromethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 3.71 > 3.9654926943333333 > -4.70 > 0 > 4 > 0 > 12.98426519833119 > 12.38144825965787 > -3.804965391165717 > 54.370000000000005 > 99.51180000000001 > 2 > 1 > 7.96e-03 g/l > (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-(trifluoromethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 0 $$$$