Mrv1909 10012018062D          

 21 19  0  0  0  0            999 V2000
    3.5077   -0.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1079   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -1.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    0.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  1  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003047

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3.C4H6O5/c7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9)/t4-;/m0./s1

> <INCHI_KEY>
DROVUXYZTXCEBX-WCCKRBBISA-N

> <FORMULA>
C10H19N3O8

> <MOLECULAR_WEIGHT>
309.275

> <EXACT_MASS>
309.117214584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0130874807910737

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36675495931367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(carbamoylamino)pentanoic acid; 2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-3.9319578381140263

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.33396915733553

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2682474980163243

> <JCHEM_PKA_STRONGEST_BASIC>
9.225134668659093

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
41.329

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citrulline malate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003047

> <NAME>
Citrulline malate

> <DRUG_DRUGBANK_ID>
DB00155

> <DRUG_NAME>
Citrulline

> <CAS_NUMBER>
70796-17-7

> <UNII>
PAB4036KHO

$$$$