555
  Mrv0541 02241213142D          

 20 22  0  0  0  0            999 V2000
   -0.9825   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -5.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07150

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C\C1=C2C=CC=CC2=C(C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+

> <INCHI_KEY>
VYQQTWUZKPWPRL-WOJGMQOQSA-N

> <FORMULA>
C17H13NO2

> <MOLECULAR_WEIGHT>
263.2906

> <EXACT_MASS>
263.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17792198825081074

> <JCHEM_AVERAGE_POLARIZABILITY>
28.81912756629876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.028364743666666

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.887978849433722

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.668326948826592

> <JCHEM_PKA_STRONGEST_BASIC>
2.8975873066162707

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
80.03100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME

$$$$