Mrv1652309092223472D
11 10 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341431
> <DATABASE_NAME>
hmdb
> <SMILES>
CNC(=O)CCC(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)
> <INCHI_KEY>
ONXPDKGXOOORHB-UHFFFAOYSA-N
> <FORMULA>
C6H12N2O3
> <MOLECULAR_WEIGHT>
160.173
> <EXACT_MASS>
160.084792254
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.962940784623061
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-4-(methylcarbamoyl)butanoic acid
> <JCHEM_LOGP>
-3.7773223024225637
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.908081892431746
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2598209855458005
> <JCHEM_PKA_STRONGEST_BASIC>
9.312087195820013
> <JCHEM_POLAR_SURFACE_AREA>
92.42
> <JCHEM_REFRACTIVITY>
38.0066
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N5-methylglutamine
> <JCHEM_VEBER_RULE>
0
$$$$