779
  Mrv0541 02231215002D          

 17 18  0  0  0  0            999 V2000
    4.2364    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6386    0.0000 C   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
  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
  9 10  2  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
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00779

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00779

> <SECONDARY_ACCESSION_NUMBERS>
APRD01133

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nalidixic acid

> <SYNONYMS>
1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure; 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid; 1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid; 1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid; 1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid; 3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one; Acide nalidixique; Acido nalidixico; Acidum nalidixicum; Nalidixic acid; Nalidixinsäure

> <PRODUCTS>
NegGram

> <INTERNATIONAL_BRANDS>
Adix; Curiemylon; Degram; Delugi; Dixicon; Glanega; Gramazine; Gramoneg; Huei Yi; Lisalenb; Litalon; Nadixin; Nadon; Nagomin; Nal-acid; Nalic; Nalicid; Nalid; Nalidin; Nalidix; Naligram; Nalitomylon; Nalix; Nalixid; Nalixin; Nebactil; Negachine; Nevigramon; Unaserus; Wintomylon; Wintorin; Youdix; Zuno-Nathasid

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