Mrv1652303262014172D          

 21 24  0  0  1  0            999 V2000
   16.8395  -14.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083  -13.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -13.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -12.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479  -12.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015  -12.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1153  -13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284  -14.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012942

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1

> <INCHI_KEY>
REMSDZFYMQQJFD-PEDDLLMLSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.3496

> <EXACT_MASS>
284.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.993852160789647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.5799097686666674

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957534131026907

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4612710862820215

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
80.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0012942

> <GENERIC_NAME>
Estrone-3,4-quinone

> <SYNONYMS>
Catecholestrogen quinone

$$$$