Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   14.3530   -7.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   -8.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -8.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -7.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6639   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3785   -8.5630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8776   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9495   -7.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0929   -6.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8061   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325   -5.4609    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
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 17  9  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  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
 20 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  6  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 22  1  0  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 20  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024073

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1

> <INCHI_KEY>
LFWLQMQUJQUZBD-TYHLISGHSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97292680829696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.620186206333334

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.928730373737626

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.135132520441186

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6105861768735493

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.19999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α-hydroxyandrostenedione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024073

> <GENERIC_NAME>
7a-Hydroxyandrost-4-ene-3,17-dione

$$$$