Mrv0541 02231220512D 25 28 0 0 1 0 999 V2000 14.3530 -7.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3073 -8.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7368 -8.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8501 -6.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1181 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8776 -7.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3624 -6.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -7.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6639 -6.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 -7.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3785 -6.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 -8.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6639 -8.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9495 -8.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -8.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0929 -7.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6639 -7.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3785 -8.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8776 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3785 -7.7380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9495 -7.7380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0929 -6.5005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8061 -8.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0929 -8.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1325 -5.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21 4 1 1 0 0 0 22 5 1 1 0 0 0 16 6 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 17 9 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 20 16 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 6 0 0 0 18 20 1 0 0 0 0 19 25 2 0 0 0 0 19 22 1 0 0 0 0 17 3 1 6 0 0 0 16 2 1 6 0 0 0 20 1 1 1 0 0 0 M END > <DATABASE_ID> FDB024073 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1 > <INCHI_KEY> LFWLQMQUJQUZBD-TYHLISGHSA-N > <FORMULA> C19H26O3 > <MOLECULAR_WEIGHT> 302.4079 > <EXACT_MASS> 302.188194698 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 33.97292680829696 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,9R,10R,11S,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione > <ALOGPS_LOGP> 2.03 > <JCHEM_LOGP> 2.620186206333334 > <ALOGPS_LOGS> -3.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.928730373737626 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.135132520441186 > <JCHEM_PKA_STRONGEST_BASIC> -0.6105861768735493 > <JCHEM_POLAR_SURFACE_AREA> 54.37 > <JCHEM_REFRACTIVITY> 85.19999999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.27e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 7α-hydroxyandrostenedione > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB024073 > <GENERIC_NAME> 7a-Hydroxyandrost-4-ene-3,17-dione $$$$