Mrv1909 02282018122D          

 13 12  0  0  0  0            999 V2000
    2.4197   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7697   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    1.0718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
DB03977

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1

> <INCHI_KEY>
MXNRLFUSFKVQSK-QMMMGPOBSA-O

> <FORMULA>
C9H21N2O2

> <MOLECULAR_WEIGHT>
189.2752

> <EXACT_MASS>
189.160302926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970587300943989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.970027046327672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5S)-5-amino-5-carboxypentyl]trimethylazanium

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-6.198754912366285

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.407558396399149

> <JCHEM_PKA_STRONGEST_BASIC>
9.526420173475088

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
63.7924

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03977

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trimethyllysine

> <SYNONYMS>
(S)-2-amino-6-(trimethylammonio)hexanoic acid; (S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium; epsilon-N-Trimethyl-L-lysine; epsilon-Trimethyl-L-lysine; epsilon-Trimethyllysine; N-Trimethyllysine; N6,N6,N6-Trimethyl-L-lysine; Nε-trimethyllysine; trimethyllysine; ε-N-trimethyl-L-lysine; ε-trimethyl-L-lysine; ε-trimethyllysine

$$$$