Mrv1652304062013352D          

 21 20  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
 2499.2610 2498.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0041 2497.7378    0.0000 O   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 12  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  1  0  0  0
  5  6  1  0  0  0  0
  5 11  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
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063847

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N6O4/c12-6(3-4-8(13)18)9(19)17-7(10(20)21)2-1-5-16-11(14)15/h6-7H,1-5,12H2,(H2,13,18)(H,17,19)(H,20,21)(H4,14,15,16)/t6-,7-/m0/s1

> <INCHI_KEY>
OPINTGHFESTVAX-BQBZGAKWSA-N

> <FORMULA>
C11H22N6O4

> <MOLECULAR_WEIGHT>
302.335

> <EXACT_MASS>
302.170253212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.829535564489294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.81

> <JCHEM_LOGP>
-4.840660171740109

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.617077392344793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.54040490601822

> <JCHEM_PKA_STRONGEST_BASIC>
12.087029162506044

> <JCHEM_POLAR_SURFACE_AREA>
197.41

> <JCHEM_REFRACTIVITY>
83.83309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063847

> <GENERIC_NAME>
Glutaminylarginine

$$$$