Mrv0541 02241212132D          

 23 26  0  0  0  0            999 V2000
   -4.3607   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -3.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -3.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  6  0  0  0
  8 13  2  0  0  0  0
 14 11  2  0  0  0  0
 11 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1

> <INCHI_KEY>
FAPWSAQOVOBPCP-NSHDSACASA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.481371390684956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.0044569033333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.516336749212178

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775250840908228

> <JCHEM_PKA_STRONGEST_BASIC>
-4.514499537337289

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
75.46250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-sophorol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0045565

> <GENERIC_NAME>
(3R)-Sophorol

$$$$