Mrv1909 11272004372D          

 24 26  0  0  0  0            999 V2000
   -3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15964

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(\C=N\NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+

> <INCHI_KEY>
SYNDQCRDGGCQRZ-VXLYETTFSA-N

> <FORMULA>
C18H14N2O4

> <MOLECULAR_WEIGHT>
322.32

> <EXACT_MASS>
322.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9673733894465069

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33797358243361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.691915535333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.997084095289022

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7744644252031225

> <JCHEM_PKA_STRONGEST_BASIC>
1.472022140182614

> <JCHEM_POLAR_SURFACE_AREA>
102.15

> <JCHEM_REFRACTIVITY>
90.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(E)-(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dynasore

> <SYNONYMS>
3-Hydroxynaphthalene-2-carboxylic acid (3,4-dihydroxybenzylidene)hydrazide; Dynamin Inhibitor I

$$$$