827
  Mrv0541 02231215022D          

 19 21  0  0  0  0            999 V2000
    7.2157   -0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00827

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)

> <INCHI_KEY>
VDUWPHTZYNWKRN-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O5

> <MOLECULAR_WEIGHT>
262.2182

> <EXACT_MASS>
262.05897144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9915501917647002

> <JCHEM_AVERAGE_POLARIZABILITY>
24.721923844733595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.716116835333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.930532150311056

> <JCHEM_PKA_STRONGEST_BASIC>
-4.707034096741438

> <JCHEM_POLAR_SURFACE_AREA>
88.43

> <JCHEM_REFRACTIVITY>
73.6022

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00827

> <SECONDARY_ACCESSION_NUMBERS>
APRD00873

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Cinoxacin

> <SYNONYMS>
1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid; 5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid; Cinoxacin; Cinoxacine; Cinoxacino; Cinoxacinum

> <INTERNATIONAL_BRANDS>
Cinobac; Mecicon; Tatsulexin; Urocinox

$$$$