Mrv1652304062013212D          

 23 22  0  0  0  0            999 V2000
 2501.4247 2501.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4247 2500.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2499.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8619 2500.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2498.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4330 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7185 2498.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0041 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2896 2498.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5772 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5772 2497.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8321 2498.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8619 2498.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7103 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9958 2501.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2814 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5669 2501.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8525 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8525 2502.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1380 2501.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1392 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8536 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1392 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063767

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1

> <INCHI_KEY>
OMLWNBVRVJYMBQ-YUMQZZPRSA-N

> <FORMULA>
C12H26N8O3

> <MOLECULAR_WEIGHT>
330.393

> <EXACT_MASS>
330.212786729

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76777298087374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.94

> <JCHEM_LOGP>
-4.886354972676428

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.766205592605282

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667361074623653

> <JCHEM_PKA_STRONGEST_BASIC>
12.362130033690061

> <JCHEM_POLAR_SURFACE_AREA>
216.21999999999997

> <JCHEM_REFRACTIVITY>
104.64629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063767

> <GENERIC_NAME>
Arginylarginine

$$$$