Mrv0541 02271201342D          
 
 20 22  0  0  0  0            999 V2000
   14.3512   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0652   -8.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6438   -8.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0619   -9.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7829   -8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6438   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721   -6.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7760   -9.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2121   -8.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443  -10.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726  -10.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5039   -7.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2121   -6.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -11.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980   -7.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041674

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1O)C(=CC(=O)O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3

> <INCHI_KEY>
AZELSOYQOIUPBZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.2641

> <EXACT_MASS>
268.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.4253398682319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.7553216056666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.764832702864771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900790589723797

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
83.54540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dalbergin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dalbergin

$$$$