970
  -OEChem-09132211293D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.9675    1.0187   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.5054   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.6633    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.1319   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.5096   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.6830    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.2862    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.0656    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    0.3099    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.2794    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    1.3283   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.6256   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.3103   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
KHPXUQMNIQBQEV-UHFFFAOYSA-N

> <FORMULA>
C4H4O5

> <MOLECULAR_WEIGHT>
132.071

> <EXACT_MASS>
132.005873229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999643387405733

> <JCHEM_AVERAGE_POLARIZABILITY>
10.120662112515525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxobutanedioic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.0418976006666667

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5760342518737325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4098314603350404

> <JCHEM_PKA_STRONGEST_BASIC>
-9.874004724451435

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
24.3338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$