4421
  -OEChem-10051719233D

 29 30  0     0  0  0  0  0  0999 V2000
    1.4946   -2.3100   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -1.2526    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.8674   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.4067    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.5282    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.3262    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.9651   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.7231    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    1.1832    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.0032    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.1914   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -2.0466   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -0.5384    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    3.4310   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.8320   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.0606    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -0.2658    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.6790    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    3.3390    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    2.0931    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -3.0553   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    3.5434   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.8751   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    4.4290   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -2.6594   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -0.5571   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -0.8225    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    0.7993    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.3242    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

> <INCHI_KEY>
MHWLWQUZZRMNGJ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7816025438545097

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64978374509957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.7862779623654196

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.373639775003111

> <JCHEM_PKA_STRONGEST_BASIC>
6.062789089863547

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
62.8245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$