Mrv0541 02231219172D          

 16 15  0  0  0  0            999 V2000
   22.1754   -5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1754   -5.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4603   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7452   -5.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8903   -9.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8903   -8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4603   -7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1754   -8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1754   -7.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8904   -6.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8961   -5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6113   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3264   -5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0358   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0358   -7.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1813   -6.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
  4 14  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001959

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCCC(NC(=O)CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
OCBQYJFUZHJRIU-UHFFFAOYSA-N

> <FORMULA>
C10H21N3O3

> <MOLECULAR_WEIGHT>
231.292

> <EXACT_MASS>
231.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.48252051035958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-(4-aminobutanamido)hexanoic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-3.843557304370094

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.666258526333614

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9140931851841283

> <JCHEM_PKA_STRONGEST_BASIC>
10.412345818721217

> <JCHEM_POLAR_SURFACE_AREA>
118.44000000000001

> <JCHEM_REFRACTIVITY>
60.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(4-aminobutanamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001959

> <GENERIC_NAME>
Gamma-Aminobutyryl-lysine

> <SYNONYMS>
g-Aminobutyryl-lysine; gamma-Aminobutyryl-lysine; L-N2-(4-aminobutyryl)-Lysine; N2-(4-aminobutyryl)-Lysine; Na-(g-Aminobutyryl)-L-lysine; Na-(g-Aminobutyryl)lysine; Na-(gamma-Aminobutyryl)-L-lysine; Na-(gamma-Aminobutyryl)lysine; Nalpha-(g-Aminobutyryl)-L-lysine; Nalpha-(g-Aminobutyryl)lysine; Nalpha-(gamma-Aminobutyryl)-L-lysine; Nalpha-(gamma-Aminobutyryl)lysine

$$$$