Mrv1652310011601252D          

 25 28  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
   -0.3653    2.9114    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
    2.1906    2.3514    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
   -1.9608    1.0193    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
    1.2877    0.4384    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
   -1.7092    2.4259    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
   -2.2411    1.7952    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  0  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
    2.6441    1.0959    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  1  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
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.4446    0.0000 O   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
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  6  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  2  0  0  0  0
 22 17  2  0  0  0  0
 14 23  1  6  0  0  0
 24 15  1  0  0  0  0
 16 25  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006768

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15?,16-,18-,19+/m0/s1

> <INCHI_KEY>
XRCFMDPVHKVRDJ-CSSMWNFUSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2828409859977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9620273500000005

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85532016597173

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.274307143892052

> <JCHEM_PKA_STRONGEST_BASIC>
-5.295052440358944

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
84.39929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006768

> <GENERIC_NAME>
19-Oxoandrost-4-ene-3,17-dione

> <SYNONYMS>
19-Oxoandrostenedione

$$$$