Mrv1652304062013582D          

 19 18  0  0  0  0            999 V2000
10000.4529 9998.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7386 9998.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9998.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3087 9998.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5947 9998.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8807 9998.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1645 9998.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4503 9998.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7343 9998.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3087 9997.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9999.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7386 9999.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1675 9999.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4529 9999.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8820 9998.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1675 9998.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5964 9998.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5965 9997.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3109 9998.6650    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
 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063981

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
UGTZHPSKYRIGRJ-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O5

> <MOLECULAR_WEIGHT>
275.305

> <EXACT_MASS>
275.148120788

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.04623184496959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.92

> <JCHEM_LOGP>
-6.127663341480424

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.017844318348083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259694632904861

> <JCHEM_PKA_STRONGEST_BASIC>
10.212613125675093

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
65.8973

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063981

> <GENERIC_NAME>
Lysylglutamic acid

$$$$