Mrv1652304062013232D          

 22 22  0  0  0  0            999 V2000
 2500.3657 2501.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0806 2501.0263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0806 2500.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8017 2499.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5166 2500.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8017 2498.9757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0868 2498.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3716 2498.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6567 2498.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9439 2498.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2290 2498.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2290 2497.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4833 2498.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5166 2498.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7955 2501.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5104 2501.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7955 2502.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9788 2501.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3114 2501.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5663 2500.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3913 2500.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6462 2501.0354    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  1  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063775

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N7O3/c13-8(2-1-3-17-12(14)15)10(20)19-9(11(21)22)4-7-5-16-6-18-7/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/t8-,9-/m0/s1

> <INCHI_KEY>
BNODVYXZAAXSHW-IUCAKERBSA-N

> <FORMULA>
C12H21N7O3

> <MOLECULAR_WEIGHT>
311.346

> <EXACT_MASS>
311.170587564

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.80353780866627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.51

> <JCHEM_LOGP>
-4.450928346385138

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.829153042304842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3618663133718463

> <JCHEM_PKA_STRONGEST_BASIC>
11.975841348373061

> <JCHEM_POLAR_SURFACE_AREA>
183.0

> <JCHEM_REFRACTIVITY>
88.78219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063775

> <GENERIC_NAME>
Arginylhistidine

$$$$