Mrv1652309042000132D          

 12 11  0  0  1  0            999 V2000
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  1  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00060

> <DATABASE_NAME>
YMDB

> <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>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <FORMULA>
C6H13N3O3

> <MOLECULAR_WEIGHT>
175.1857

> <EXACT_MASS>
175.095691297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.34757818367823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_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

> <YMDB_ID>
YMDB00060

> <GENERIC_NAME>
Citrulline

> <SYNONYMS>
(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-amino-d-ureidovalerate; A-amino-d-ureidovaleric acid; Alpha-amino-delta-ureidovalerate; Alpha-amino-delta-ureidovaleric acid; Alpha-amino-gamma-ureidovalerate; Alpha-amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-ureidonorvaline; Delta-ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-cit-oh; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-citrulline; L-cytrulline; L-N5-carbamoyl-Ornithine; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-citrulline; N-carbamylornithine; N()-carbamylornithine; N(5)-(aminocarbonyl)-DL-Ornithine; N(delta)-carbamylornithine; N<SUP>5</SUP>-(aminocarbonyl)ornithine; N5-(Aminocarbonyl)-L-ornithine; N5-(aminocarbonyl)-Ornithine; N5-(Aminocarbonyl)ornithine; N5-Carbamoyl-L-ornithine; N5-carbamoylornithine; N5-carbamylornithine; ND-carbamylornithine; Ndelta-carbamy-ornithine; Ndelta-carbamylornithine; Ngamma-carbamylornithine; Sitrulline; Ureidonorvaline; Ureidovalerate; Ureidovaleric acid

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