Mrv1652304062014242D          

 19 18  0  0  0  0            999 V2000
10023.927210024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.644310024.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710024.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.073110024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.787610024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.073110025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810024.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.498410024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.784910024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.498410023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810025.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.927210023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.507410022.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10026.791210023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.223610023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.223610024.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10028.939910022.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064131

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
IBIDRSSEHFLGSD-YUMQZZPRSA-N

> <FORMULA>
C11H23N5O3

> <MOLECULAR_WEIGHT>
273.337

> <EXACT_MASS>
273.180089621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.8691003366964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-2.7995548566144066

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.833652676605805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767267244893294

> <JCHEM_PKA_STRONGEST_BASIC>
12.05868888434352

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
80.2161

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064131

> <GENERIC_NAME>
Valylarginine

$$$$