Mrv1652303102016452D          

 18 17  0  0  0  0            999 V2000
 2501.7780 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4931 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2080 2500.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.9228 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6377 2500.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9228 2501.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2080 2499.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0611 2500.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3462 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6313 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9165 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2014 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4865 2500.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.7717 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0568 2500.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7717 2501.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4865 2499.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7780 2499.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095936

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
VNJVIQOAVBMTIB-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.278

> <EXACT_MASS>
261.132470724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.346546382057262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-6.41040542184633

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5388196536942744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.936717396937527

> <JCHEM_PKA_STRONGEST_BASIC>
9.560223172517821

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.142300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-L-β-aspartyl-L-lysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095936

> <GENERIC_NAME>
N6-beta-Aspartyllysine

$$$$