Mrv1909 12102018402D          

 21 19  0  0  0  0            999 V2000
    4.1025    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.2186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2005   -0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  4  7  1  6  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11 15  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 20  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  6  0  0  0
 19 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15993

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2.C4H7NO4/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9)/t4-;2-/m00/s1

> <INCHI_KEY>
SUUWYOYAXFUOLX-ZBRNBAAYSA-N

> <FORMULA>
C10H21N5O6

> <MOLECULAR_WEIGHT>
307.307

> <EXACT_MASS>
307.149183416

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0127077859108327

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93100003963136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid; (2S)-2-aminobutanedioic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.22

> <JCHEM_REFRACTIVITY>
53.92310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arginine aspartate

> <SYNONYMS>
Arginine L-aspartate; L-Arginine aspartate; L-Arginine-L-aspartate

$$$$