Mrv1652304062013592D          

 20 20  0  0  0  0            999 V2000
10002.474810000.6868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.760510000.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.045910000.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.330610000.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.616610000.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.902510000.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.186410000.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.472110000.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.756110000.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.3306 9999.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.045910001.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.760510001.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.189510001.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.474810001.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.189510000.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.903910000.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.657710000.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.209710000.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.797210001.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.990210001.5073    0.0000 C   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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063984

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c13-4-2-1-3-9(14)11(18)17-10(12(19)20)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
IGRMTQMIDNDFAA-UWVGGRQHSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.332

> <EXACT_MASS>
283.164439556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.106740244448225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.401394275724775

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.80101002246639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007905533175267

> <JCHEM_PKA_STRONGEST_BASIC>
10.211637113734097

> <JCHEM_POLAR_SURFACE_AREA>
147.12

> <JCHEM_REFRACTIVITY>
72.66859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063984

> <GENERIC_NAME>
Lysylhistidine

$$$$