Mrv1652304062014122D          

 16 15  0  0  0  0            999 V2000
 2501.4202 2499.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4202 2500.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2500.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2500.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2501.7919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4202 2502.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7056 2501.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2502.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7056 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9890 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2744 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5595 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8449 2499.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8497 2499.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2498.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064060

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1

> <INCHI_KEY>
SBMNPABNWKXNBJ-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O4

> <MOLECULAR_WEIGHT>
233.268

> <EXACT_MASS>
233.137556104

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.034295710242993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-4.609169603287168

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.632322000352918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6839116215847656

> <JCHEM_PKA_STRONGEST_BASIC>
10.20703887133154

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
56.650600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064060

> <GENERIC_NAME>
Seryllysine

$$$$