Mrv1909 02012019582D          

 13 12  0  0  0  0            999 V2000
    2.1420   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
  2 12  2  0  0  0  0
  1  2  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12951

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

> <INCHI_KEY>
SRPNQDXRVRCTNK-UHFFFAOYSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.239

> <EXACT_MASS>
187.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944373378333169

> <JCHEM_AVERAGE_POLARIZABILITY>
20.496020760070657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-dimethylpropanamido)butanoic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.9965814146666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.936189544848839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.747705074298838

> <JCHEM_PKA_STRONGEST_BASIC>
-0.863845042807887

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.604

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12951

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pivagabine

> <SYNONYMS>
4-Pivalamidobutyric acid; Pivagabina; Pivagabine; Pivagabinum

> <INTERNATIONAL_BRANDS>
Tonerg

$$$$