Mrv1652304062013572D          

 18 17  0  0  0  0            999 V2000
 9999.4034 9997.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.6891 9997.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9747 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2594 9997.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.5455 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8315 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1155 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4013 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6853 9997.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2594 9996.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9747 9998.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6891 9998.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1180 9998.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4034 9998.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8323 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1180 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8322 9998.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5467 9997.2032    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  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063978

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

> <INCHI_KEY>
CIOWSLJGLSUOME-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.278

> <EXACT_MASS>
261.132470724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05334756501354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.02

> <JCHEM_LOGP>
-6.395432709574635

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.138773241551318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3441094770337436

> <JCHEM_PKA_STRONGEST_BASIC>
10.212584795514015

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
61.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063978

> <GENERIC_NAME>
Lysylaspartic acid

$$$$