Mrv1652304062013572D          

 15 14  0  0  0  0            999 V2000
10000.4527 9998.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7385 9998.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9998.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5950 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8811 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1651 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4510 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7351 9998.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9997.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9999.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4527 9999.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7385 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  6  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063975

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QOOWRKBDDXQRHC-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.269

> <EXACT_MASS>
217.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.369460034981216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.33

> <JCHEM_LOGP>
-3.6327287714842917

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032764990517077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.70515643929448

> <JCHEM_PKA_STRONGEST_BASIC>
10.212733046587022

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.106899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lys-Ala

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063975

> <GENERIC_NAME>
Lysylalanine

$$$$