817
  Mrv0541 02231215012D          

 22 24  0  0  0  0            999 V2000
    4.2364    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8676    0.0000 C   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
  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
  9 10  2  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
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00817

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00817

> <SECONDARY_ACCESSION_NUMBERS>
APRD00369

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rosoxacin

> <SYNONYMS>
1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid; Acrosoxacin; Rosoxacin; Rosoxacina; Rosoxacine; Rosoxacino; Rosoxacinum

> <INTERNATIONAL_BRANDS>
Eradacil; Roxadyl

$$$$