Mrv1652303262014172D          

 21 24  0  0  1  0            999 V2000
   14.9409  -11.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096  -11.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9971  -11.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721  -11.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596  -11.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721  -10.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -9.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   -9.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221  -10.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971  -10.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846  -11.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596  -11.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971  -11.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846  -12.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221  -11.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346  -11.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9971  -10.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   -9.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3029  -10.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167  -10.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8298  -11.4166    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 16  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 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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>
BMDB0109602

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)C(=O)C=C34)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11?,12?,14?,18-/m0/s1

> <INCHI_KEY>
WFPLOQDPWXNOST-PEDDLLMLSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.3496

> <EXACT_MASS>
284.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.260076818988736

> <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-2,6-diene-4,5,14-trione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.4277205510000006

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.392798621017317

> <JCHEM_PKA_STRONGEST_BASIC>
-7.459250302087497

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
80.70409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,6-diene-4,5,14-trione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109602

> <GENERIC_NAME>
Estrone-2,3-quinone

$$$$