Mrv1652304062014132D          

 19 18  0  0  0  0            999 V2000
10048.290110048.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.007210048.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.721710048.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.436010048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.150510048.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.436010049.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.576710048.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10046.861210048.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.147710048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.861210047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.576710049.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.290110047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.721710047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.437810047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.870410047.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10051.154110047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.586610047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.586610048.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10053.302910047.2216    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
  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
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064069

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N5O4/c1-5(16)7(11)8(17)15-6(9(18)19)3-2-4-14-10(12)13/h5-7,16H,2-4,11H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
HYLXOQURIOCKIH-VQVTYTSYSA-N

> <FORMULA>
C10H21N5O4

> <MOLECULAR_WEIGHT>
275.309

> <EXACT_MASS>
275.159354176

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.697365197571344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.30802438293955

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.546405171683574

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5775289723284596

> <JCHEM_PKA_STRONGEST_BASIC>
12.033716677953462

> <JCHEM_POLAR_SURFACE_AREA>
174.55

> <JCHEM_REFRACTIVITY>
77.183

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064069

> <GENERIC_NAME>
Threonylarginine

$$$$