Mrv1652304062014152D          

 17 16  0  0  0  0            999 V2000
10048.289210048.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.006310048.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.720810048.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.435210048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.149710048.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.435210049.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.575810048.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10046.860310048.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.146910048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.860310047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.575810049.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.289210047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.720810047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.437010047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.869610047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.153310047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.585710047.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064080

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O4/c1-6(14)8(12)9(15)13-7(10(16)17)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
YKRQRPFODDJQTC-CSMHCCOUSA-N

> <FORMULA>
C10H21N3O4

> <MOLECULAR_WEIGHT>
247.295

> <EXACT_MASS>
247.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.6929245304723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-4.197438573952751

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.66518731152361

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7446204183899368

> <JCHEM_PKA_STRONGEST_BASIC>
10.20743327868809

> <JCHEM_POLAR_SURFACE_AREA>
138.67000000000002

> <JCHEM_REFRACTIVITY>
61.06940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064080

> <GENERIC_NAME>
Threonyllysine

$$$$