Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1575   -5.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -6.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8762   -6.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
  2 21  2  0  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024070

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C12CCC(=O)[C@@]1(C)CCC1([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-NHMXRCTMSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07758256777835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
84.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024070

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

$$$$