Mrv1652303092022352D          

 15 14  0  0  0  0            999 V2000
10034.109910033.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10033.391410033.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.675910033.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.960510033.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.245110033.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10030.529610033.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.814310033.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10030.529610034.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10034.109910032.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10034.824210031.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10035.540710032.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.824210030.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10034.824210033.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10035.540710033.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10034.824210034.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  1  0  0  0
  1 13  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095930

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1

> <INCHI_KEY>
WMQMIOYQXNRROC-LURJTMIESA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.2224

> <EXACT_MASS>
217.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.486829058845306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-(carbamoylamino)-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.8510329956666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.030159592147147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872733207277384

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4604347442751138

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
50.772800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-citrulline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095930

> <GENERIC_NAME>
N-alpha-Acetyl-L-citrulline

$$$$