Mrv0541 02231219202D          

 11 10  0  0  1  0            999 V2000
   13.7124  -11.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4269  -11.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1414  -11.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4269  -10.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9980  -11.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7124  -12.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8559  -11.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5704  -11.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2848  -11.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9993  -11.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7138  -11.2803    0.0000 C   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
  2  4  1  1  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01714

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
PQNASZJZHFPQLE-LURJTMIESA-N

> <FORMULA>
C7H16N2O2

> <MOLECULAR_WEIGHT>
160.2141

> <EXACT_MASS>
160.121177766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9964810617741725

> <JCHEM_AVERAGE_POLARIZABILITY>
18.037221924019335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(methylamino)hexanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.9121419829334894

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7952434302703955

> <JCHEM_PKA_STRONGEST_BASIC>
10.584347443918325

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
42.5841

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01714

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epsilon-N-methyllysine

> <SYNONYMS>
N-Epsilon-methyllysine; N(6)-Methyllysine

$$$$