Mrv1652304062013592D          

 21 21  0  0  0  0            999 V2000
10001.807410000.0195    0.0000 C   0  0  2  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
10001.093110001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.522010001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.807410000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9508 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.665310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.665410000.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.950910001.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.8445    0.0000 C   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
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
  1 14  1  6  0  0  0
 16 15  1  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 17  2  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063989

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1

> <INCHI_KEY>
QCZYYEFXOBKCNQ-STQMWFEESA-N

> <FORMULA>
C15H23N3O3

> <MOLECULAR_WEIGHT>
293.367

> <EXACT_MASS>
293.173941613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.32248324116017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.9763945926219193

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.729455971023754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7376201863196505

> <JCHEM_PKA_STRONGEST_BASIC>
10.21263032746935

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
79.72590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063989

> <GENERIC_NAME>
Lysylphenylalanine

$$$$