Mrv1572004221605082D          

 13 12  0  0  0  0            999 V2000
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  4  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018788

> <DATABASE_NAME>
chemdb

> <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>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.661024640516555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1-hydroxy-2,2-dimethylpropylidene)amino]butanoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.5887975043521687

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.876966893522115

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.132412199869538

> <JCHEM_PKA_STRONGEST_BASIC>
6.603530295478267

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
49.12570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivagabine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pivagabine

> <CAS>
69542-93-4

$$$$