155
  Mrv0541 02231214292D          

 12 11  0  0  1  0            999 V2000
    5.6655    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00155

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.347578183664673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
175.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-3.9319578381140263

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
175.1857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.333969157335531

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-citrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00155

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Citrulline

> <SYNONYMS>
(S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-ureidovaleric acid; Citrulline; delta-Ureidonorvaline; L-2-Amino-5-ureidovaleric acid; N5-(Aminocarbonyl)ornithine; N5-Carbamoyl-L-ornithine; N5-carbamoylornithine; α-amino-δ-ureidovaleric acid; δ-ureidonorvaline

$$$$