Mrv0541 02231220312D          

 21 24  0  0  1  0            999 V2000
   14.2963  -13.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1461  -13.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4348  -13.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -13.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112  -14.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4225  -15.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164  -16.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989  -16.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9875  -16.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640  -17.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587  -16.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412  -16.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648  -15.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823  -14.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937  -15.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400  -14.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9225  -15.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4124  -14.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328  -13.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933  -12.9458    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  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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>
FDB023786

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1

> <INCHI_KEY>
XQZVQQZZOVBNLU-KQWCVQSUSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.178407277972276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.005463712333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069883397880137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69470350021157

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2560023608068045

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023786

> <GENERIC_NAME>
4-Hydroxyestrone

$$$$