287180
  -OEChem-10051719233D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.8632   -2.3202    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -1.3770   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417    0.7520    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.4259   -0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    0.1747   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.3791   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.9307    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    2.7732   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.5667   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.4977    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.1507   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.1975    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -0.0450   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.9972    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.7762    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.2682    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    3.5258    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -0.1464   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -1.2811   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.9656    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -1.0113   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    1.1349    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.7979   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    3.3208   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.5499   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    2.0313   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -3.0014    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -2.6245    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    3.5785    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    3.0469    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.5499    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -2.2557   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.7878    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -1.7650   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.0757    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383   -1.4840   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 36  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)

> <INCHI_KEY>
XBPZXDSZHPDXQU-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O3

> <MOLECULAR_WEIGHT>
294.3047

> <EXACT_MASS>
294.100442324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9089239432345306

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80407384119559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.885882113100447

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.003595613027

> <JCHEM_PKA_STRONGEST_BASIC>
4.890257560253224

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
83.05569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$