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

$$$$