Mrv1652303062020142D          

 16 15  0  0  0  0            999 V2000
 9981.6516 9981.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.6516 9982.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9982.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0801 9982.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7954 9982.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5085 9982.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2238 9982.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9983.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9386 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.2246 9981.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5105 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7945 9981.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.0805 9980.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9980.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0801 9981.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3669 9979.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095933

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](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)/t8-/m0/s1

> <INCHI_KEY>
OCBQYJFUZHJRIU-QMMMGPOBSA-N

> <FORMULA>
C10H21N3O3

> <MOLECULAR_WEIGHT>
231.296

> <EXACT_MASS>
231.158291548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.270925047690525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-3.8435573043635003

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.666258526333472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.91408598587914

> <JCHEM_PKA_STRONGEST_BASIC>
10.41234581871853

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
60.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-aminobutyryl-lysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095933

> <GENERIC_NAME>
gamma-Aminobutyryllysine

$$$$