Mrv1652304062014002D          

 17 16  0  0  0  0            999 V2000
10001.0488 9999.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3346 9998.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6201 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9049 9998.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.1909 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4770 9998.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7610 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0468 9998.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3309 9999.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9049 9998.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.620110000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7634 9998.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.048810000.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.763410000.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.334610000.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4777 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7634 9998.0236    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
 12 17  1  1  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063992

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)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>
ZOKVLMBYDSIDKG-CSMHCCOUSA-N

> <FORMULA>
C10H21N3O4

> <MOLECULAR_WEIGHT>
247.295

> <EXACT_MASS>
247.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.063375784485153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-4.263217618296803

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.975864761854357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5702773441520375

> <JCHEM_PKA_STRONGEST_BASIC>
10.21134611834323

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
61.069399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063992

> <GENERIC_NAME>
Lysylthreonine

$$$$