4788
  -OEChem-02092011523D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.0051    1.4716    1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.7231    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    2.2925   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -1.1222   -1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.6846   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.4245    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.4857    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.1282    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.7953    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    0.2969    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.1894    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.1778    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.9522    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0692   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -1.4288    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.5925   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.4637   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.9036   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -0.6565   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -0.4172   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.3367    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    1.3717    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.2654   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.4706   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.0111    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    2.2096    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.4034    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168    1.1880   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -2.4970   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.7229   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.2700    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.6765   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -1.9999   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -1.6482   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGEREEWJJVICBM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

> <INCHI_KEY>
VGEREEWJJVICBM-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10537406803930265

> <JCHEM_AVERAGE_POLARIZABILITY>
27.750957355225943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.8955405326666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29493786378175

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958485348511623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608418822447718

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.70730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$