135533054
  -OEChem-11262023373D

 38 40  0     0  0  0  0  0  0999 V2000
    2.8988    3.0680   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    2.4052    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -2.2737   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8060    0.1557    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.2762   -0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.5849    0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.9020    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    0.0337   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.8478    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.4788    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    1.3650   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.7679   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.2333    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -0.3895   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -2.6363    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -1.7161   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    1.2493    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.2551   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -1.3402   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    0.9639    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -1.2065   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -0.3962   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    0.0125    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    1.0977    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.2051    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    2.0906   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.9701    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.3123   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -3.6689    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.0305   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.6586   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.2910   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.8259    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.5558   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.3896   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    2.0530    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -3.0302   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105    1.0651    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$