Mrv1652304062013232D          

 23 23  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
 2499.6503 2501.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9359 2501.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2213 2501.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2213 2500.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9358 2499.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6503 2500.2007    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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063780

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
PQBHGSGQZSOLIR-RYUDHWBXSA-N

> <FORMULA>
C15H23N5O3

> <MOLECULAR_WEIGHT>
321.381

> <EXACT_MASS>
321.180089621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.232633315114256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-2.0230289106583665

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.613247365030269

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.700130833820877

> <JCHEM_PKA_STRONGEST_BASIC>
12.038419317717487

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
95.8395

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063780

> <GENERIC_NAME>
Arginylphenylalanine

$$$$