6433573
  -OEChem-05012312413D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.1788    0.9271   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -2.3257    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    4.0092    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    3.4132   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.5069   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -1.2330   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    1.3118   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.1632   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.4037   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -2.5240    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -1.0050   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -3.1252    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -2.3657   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5555   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.2821    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    1.8218    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -1.1394    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -0.6217    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    0.8257   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    0.2093    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    1.5920   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    3.1410    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -3.1430    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.4286   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -4.1848    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -2.8344    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    0.5244   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.9861   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.4201    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -1.4885    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.1105   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.4854   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    0.0035    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    2.4764   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    4.8802    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)/b17-9+

> <INCHI_KEY>
MDFXJBQEWLCGHP-RQZCQDPDSA-N

> <FORMULA>
C15H13N3O4

> <MOLECULAR_WEIGHT>
299.286

> <EXACT_MASS>
299.090605911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0489339377996834

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12553546962787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(E)-{[(pyridin-4-yl)formamido]imino}methyl]phenoxy}acetic acid

> <JCHEM_LOGP>
0.6079892935986284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
100.88000000000001

> <JCHEM_REFRACTIVITY>
78.62639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aconiazide

> <JCHEM_VEBER_RULE>
0

$$$$