5284597 -OEChem-10061700243D 49 52 0 1 0 0 0 0 0999 V2000 -4.9375 0.9320 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 0.1275 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 0.5126 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7233 -0.7309 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3075 -0.8141 -0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4905 0.4537 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8954 0.2495 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7337 1.7580 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -1.8804 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 1.7583 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -1.2802 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 0.4332 -0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4310 -2.0737 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 0.5839 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -2.1396 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -0.8891 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 0.6346 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 1.6368 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 1.5002 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -0.9876 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.2153 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -0.6739 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -0.8566 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 0.4264 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 1.8026 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.6717 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.7324 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -2.2412 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 1.9374 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.6150 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -1.5120 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.7369 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 0.5181 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -2.9723 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -2.0863 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.5943 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -0.2585 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 1.5000 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -2.2714 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -3.0310 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 1.7203 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 0.3557 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 0.1556 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.7448 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 2.5624 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 0.6248 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 2.3397 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 1.5025 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 -1.9437 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB13533 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZXSWTMLNIIZPET-ZOFHRBRSSA-N/SDF?record_type=3d > C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C > InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 > ZXSWTMLNIIZPET-ZOFHRBRSSA-N > C19H28O2 > 288.431 > 288.208930142 > 2 > 49 > 34.21259218917912 > 1 > 1 > 0 > 1 > (1S,2R,10R,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 3.13 > 3.3459528460000008 > -3.98 > 0 > 4 > 0 > 19.278756208488634 > -0.5280642934745322 > 37.3 > 84.59289999999999 > 0 > 1 > 3.02e-02 g/l > (1S,2R,10R,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 1 $$$$