Mrv1652306151606402D
13 12 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 O 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 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
2 13 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341182
> <DATABASE_NAME>
hmdb
> <SMILES>
NC(CCCCNC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)
> <INCHI_KEY>
XIGSAGMEBXLVJJ-UHFFFAOYSA-N
> <FORMULA>
C7H15N3O3
> <MOLECULAR_WEIGHT>
189.215
> <EXACT_MASS>
189.111341355
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.598161695095836
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-6-(carbamoylamino)hexanoic acid
> <ALOGPS_LOGP>
-3.13
> <JCHEM_LOGP>
-3.487602509348793
> <ALOGPS_LOGS>
-1.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.41662578764224
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3527879090224157
> <JCHEM_PKA_STRONGEST_BASIC>
9.526529671061343
> <JCHEM_POLAR_SURFACE_AREA>
118.44
> <JCHEM_REFRACTIVITY>
45.93
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(carbamoylamino)hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$