Mrv0541 02241212082D          

 21 23  0  0  0  0            999 V2000
   -3.4473    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.8286    0.0000 C   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
  5  6  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
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023023

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(O)=CC2=C1COCC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3

> <INCHI_KEY>
NTXDKLARYKJXCA-UHFFFAOYSA-N

> <FORMULA>
C16H16O5

> <MOLECULAR_WEIGHT>
288.2952

> <EXACT_MASS>
288.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.679172446961054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-6,7-diol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.46776919

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.839910048420313

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086669522576742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.083894962655786

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
78.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(3-methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman

$$$$