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
> <DRUGBANK_ID>
DB01080

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vigabatrin

> <BRANDS>
4-Amino-5-hexenoic acid; 4-Aminohexenoic acid; gamma-Vinyl GABA; GVG; Sabril (TN); Vigabatrin [USAN:BAN:INN]; Vigabatrina [Spanish]; Vigabatrine; Vigabatrine [French]; Vigabatrinum [Latin]

> <CHEMICAL_FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

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

> <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>
InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
-2.6

> <JCHEM_LOGP>
-2.1

> <ALOGPS_LOGS>
-0.13

> <JCHEM_POLARIZABILITY>
13.64

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.29

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
9.66e+01 g/l

$$$$