3D structure for (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE (DB08034)

9562794
  -OEChem-10051721133D

41 43  0     0  0  0  0  0  0999 V2000
   -1.8081   -2.5494    0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -1.0138    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.7419    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.7434   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.5312   -0.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    0.0098   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.6636    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.1998   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.2681    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6371    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1818   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    2.0451    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -2.0931   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    1.1315   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.9565    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    2.5007   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.1564    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.0344   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.8337   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.6706   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.3353   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.2364    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    1.1468    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    1.9326    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -3.0271    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -1.5608   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    2.4649    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -3.1581   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    0.7978   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    4.0229    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    3.2107   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    1.0929    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -1.9118   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    1.9843   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    0.8663    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    3.0114    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -3.6556    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -3.6330    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.1997    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.9438    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    1.0500    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE (DB08034)

Structure for (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE (DB08034)