Mrv1652304062013232D          

 21 20  0  0  0  0            999 V2000
 2503.0775 2500.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.0775 2501.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2502.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5055 2501.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2503.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0775 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3625 2503.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9328 2503.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2197 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2197 2504.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5049 2503.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5055 2503.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3625 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6457 2500.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9307 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2156 2500.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5007 2500.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7926 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5075 2500.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7926 2499.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 14  1  0  0  0  0
  1 19  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 13  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063778

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H26N6O3/c13-6-2-1-5-9(11(20)21)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9-/m0/s1

> <INCHI_KEY>
JQFZHHSQMKZLRU-IUCAKERBSA-N

> <FORMULA>
C12H26N6O3

> <MOLECULAR_WEIGHT>
302.379

> <EXACT_MASS>
302.206638721

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70600851313334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.68

> <JCHEM_LOGP>
-3.9032430583386004

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.88112763716569

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8236412532918314

> <JCHEM_PKA_STRONGEST_BASIC>
12.047316179513928

> <JCHEM_POLAR_SURFACE_AREA>
180.33999999999997

> <JCHEM_REFRACTIVITY>
88.53269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063778

> <GENERIC_NAME>
Arginyllysine

$$$$