Mrv1652304062013582D          

 16 15  0  0  0  0            999 V2000
10000.4527 9998.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7385 9998.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9998.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5950 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8811 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1651 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4510 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7351 9998.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9997.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9999.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8815 9998.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.4527 9999.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7385 9999.9032    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 14  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063979

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3S/c10-4-2-1-3-6(11)8(13)12-7(5-16)9(14)15/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QBGPXOGXCVKULO-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3S

> <MOLECULAR_WEIGHT>
249.33

> <EXACT_MASS>
249.114712658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.327671385076144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-3.61851418214195

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.83275438027239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6297826901326333

> <JCHEM_PKA_STRONGEST_BASIC>
10.439860750268291

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
62.8332

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063979

> <GENERIC_NAME>
Lysylcysteine

$$$$