Mrv1652304062013212D          

 20 19  0  0  0  0            999 V2000
 2502.1430 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4290 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7129 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.2849 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5709 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8569 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1429 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4289 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4289 2500.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2495.7149 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7129 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8570 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2850 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8570 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB111762

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
SIFXMYAHXJGAFC-WDSKDSINSA-N

> <FORMULA>
C10H19N5O5

> <MOLECULAR_WEIGHT>
289.292

> <EXACT_MASS>
289.138618732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.164137453601178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.74

> <JCHEM_LOGP>
-6.5291698978751285

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.138542468715838

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3035126233235843

> <JCHEM_PKA_STRONGEST_BASIC>
12.035020071569967

> <JCHEM_POLAR_SURFACE_AREA>
191.61999999999995

> <JCHEM_REFRACTIVITY>
77.25589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111762

> <GENERIC_NAME>
Arginylaspartic acid

$$$$