637775
  -OEChem-02092011353D

 28 28  0     0  0  0  0  0  0999 V2000
    2.7115    2.1823   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.5326   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.3997   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -0.6320   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.7231    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.2705    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1221   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.2563   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.1797   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.3471    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.0312   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.5052    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.3629   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.4796    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.2272    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.0084    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.3389    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.8958   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.4613    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.3120   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.4598   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    3.5980    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    3.7239   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    4.2008    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.3324    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.7043    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.2248    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -0.4284   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08587

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

> <INCHI_KEY>
PCMORTLOPMLEFB-ONEGZZNKSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.21

> <EXACT_MASS>
224.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0036547879564428

> <JCHEM_AVERAGE_POLARIZABILITY>
22.323224439789968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5171784069999998

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.405617871808966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.414650379012406

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6047167103077165

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
57.967200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-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

$$$$