Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   14.6016   -7.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -9.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859   -7.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -6.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024   -9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354   -9.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1789   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6945   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8193   -8.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5523   -8.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4750   -9.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   -6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2080   -9.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   -9.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740   -8.6444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4071   -8.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0183   -7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -7.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9797   -8.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2467   -8.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4457   -7.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0476   -9.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239   -6.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328   -6.4520    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
  6 14  1  0  0  0  0
  6  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 22  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
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 20 18  1  0  0  0  0
 19 25  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20  3  1  6  0  0  0
 17  2  1  6  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024074

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1

> <INCHI_KEY>
RZRPTBIGEANTGU-IRIMSJTPSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.27833469742076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14,17-trione

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.00570046

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.013159867942825

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.987284876634927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868723836000967

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
84.27479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrenosterone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024074

> <GENERIC_NAME>
Adrenosterone

$$$$