Mrv1652304062013582D          

 14 13  0  0  0  0            999 V2000
10001.807410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0931 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.949310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2353 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.519210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8050 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089010000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5219 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5219 9998.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063982

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](N)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
HGNRJCINZYHNOU-LURJTMIESA-N

> <FORMULA>
C8H17N3O3

> <MOLECULAR_WEIGHT>
203.242

> <EXACT_MASS>
203.126991419

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.580439066987765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2,6-diaminohexanamido]acetic acid

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-4.201538810623137

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.572333714300651

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6771427596856525

> <JCHEM_PKA_STRONGEST_BASIC>
10.212840799632648

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
50.613

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2,6-diaminohexanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063982

> <GENERIC_NAME>
Lysylglycine

$$$$