Mrv1652310201623032D          

 16 16  0  0  0  0            999 V2000
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11944

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC(=O)NCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
KZIMLUFVKJLCCH-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O3

> <MOLECULAR_WEIGHT>
225.248

> <EXACT_MASS>
225.111341355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142828532927844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.8486304907384516

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.100149215249484

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.145253049939782

> <JCHEM_PKA_STRONGEST_BASIC>
6.551728181512217

> <JCHEM_POLAR_SURFACE_AREA>
95.08

> <JCHEM_REFRACTIVITY>
56.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11944

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ingavirin

> <SYNONYMS>
IMIDAZOLYL ETHANAMIDE PENTANDIOIC ACID

$$$$