1080
  Mrv0541 02231215132D          

  9  8  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2977

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCC(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

> <INCHI_KEY>
PJDFLNIOAUIZSL-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.635304328033918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminohex-5-enoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.0949147846992218

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6081127693185415

> <JCHEM_PKA_STRONGEST_BASIC>
9.905622436434145

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.2907

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vigabatrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2977

> <NAME>
Vigabatrin

> <CAS>
60643-86-9

> <SYNONYMS>
4-Amino-5-hexenoic acid; gamma-Vinyl GABA; gamma-Vinyl-gamma-aminobutyric acid; GVG; Sabril; Sabrilan; Sabrilex; Vigabatrina; Vigabatrine; Vigabatrinum

> <TYPES>
Organic Compound; Amine; Drug; Enzyme Inhibitor; Anticonvulsant; GABA Agent; Metabolite; Synthetic Compound

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