Mrv0541 02231218292D          

 21 24  0  0  1  0            999 V2000
    8.5913   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -8.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -6.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -8.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880   -6.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493   -6.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -5.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215   -5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720   -5.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7040   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -4.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
 14  4  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
 15  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000372

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13?,14?,15?,18-/m0/s1

> <INCHI_KEY>
ANPHVANSJXDRTP-VLVBFLKRSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.3496

> <EXACT_MASS>
284.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48568044975113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.1536800366666675

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.122055044057536

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326896663856502

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448305705184045

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
79.8274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000372

> <GENERIC_NAME>
16-Oxoestrone

> <SYNONYMS>
16-Ketoestrone; 16-Oxoestrone; 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione

$$$$