Mrv0541 02231215392D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01699

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C=C(/N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2-

> <INCHI_KEY>
InChIKey=KQFBUAIXCIGKAP-DJWKRKHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.70232924744989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-aminohex-4-enoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.1033382395746045

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MASS>
129.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.603700247193911

> <JCHEM_PKA_STRONGEST_BASIC>
7.062741209996802

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
35.894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-aminohex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4e)-4-Aminohex-4-Enoic Acid

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