Mrv1652308021601242D 26 29 0 0 1 0 999 V2000 2.1794 0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5392 1.8451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1953 1.3596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9608 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 1.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6168 1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8683 0.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 0.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 2.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 12 4 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 3 1 0 0 0 0 14 13 1 0 0 0 0 15 8 1 0 0 0 0 15 13 1 0 0 0 0 16 7 1 0 0 0 0 17 16 1 0 0 0 0 18 1 1 6 0 0 0 18 9 1 0 0 0 0 18 10 1 0 0 0 0 18 14 1 0 0 0 0 19 11 1 6 0 0 0 19 12 1 0 0 0 0 19 15 1 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 16 2 0 0 0 0 22 17 2 0 0 0 0 23 12 1 0 0 0 0 13 24 1 6 0 0 0 14 25 1 1 0 0 0 15 26 1 1 0 0 0 M END > <DATABASE_ID> LMDB00945 > <DATABASE_NAME> LMDB > <SMILES> [H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])C=CC(=O)C(=O)[C@]12CO > <INCHI_IDENTIFIER> InChI=1S/C19H26O3/c1-18-9-2-3-14(18)13-6-4-12-5-7-16(21)17(22)19(12,11-20)15(13)8-10-18/h5,7,12-15,20H,2-4,6,8-11H2,1H3/t12?,13-,14-,15-,18-,19-/m0/s1 > <INCHI_KEY> MMFXYRUVLDPUFI-YQQVEUKQSA-N > <FORMULA> C19H26O3 > <MOLECULAR_WEIGHT> 302.414 > <EXACT_MASS> 302.188194697 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 48 > <JCHEM_AVERAGE_POLARIZABILITY> 33.93247970411764 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione > <ALOGPS_LOGP> 2.99 > <JCHEM_LOGP> 3.7157063993333344 > <ALOGPS_LOGS> -4.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.20761425118103 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.766789519582296 > <JCHEM_PKA_STRONGEST_BASIC> -2.8382416686548417 > <JCHEM_POLAR_SURFACE_AREA> 54.37 > <JCHEM_REFRACTIVITY> 85.75239999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.03e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00945 > <GENERIC_NAME> 19-Hydroxyandrostendione $$$$