K05
  Mrv0541 02241213482D          

 25 27  0  0  0  0            999 V2000
    2.5079   -0.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -1.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -5.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08034

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(\C=N\NC(=O)C2=CC(O)=C(O)C=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+

> <INCHI_KEY>
TVOPERZEGKBKAY-RGVLZGJSSA-N

> <FORMULA>
C19H16N2O4

> <MOLECULAR_WEIGHT>
336.3413

> <EXACT_MASS>
336.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04442938744491298

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05604487500146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.187809591333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.778094516831853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.332815529941362

> <JCHEM_PKA_STRONGEST_BASIC>
0.8867164785863916

> <JCHEM_POLAR_SURFACE_AREA>
91.15

> <JCHEM_REFRACTIVITY>
95.11070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE

$$$$