Mrv1909 12161914442D          

 12 11  0  0  0  0            999 V2000
    2.1306    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7499    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  4 10  1  1  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12444

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
DATAGRPVKZEWHA-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0048281665790536055

> <JCHEM_AVERAGE_POLARIZABILITY>
17.8533116588452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(ethylcarbamoyl)butanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.420373292461693

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.887736304027854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.352835582578874

> <JCHEM_PKA_STRONGEST_BASIC>
9.312088036289436

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
42.7552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12444

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Theanine

> <SYNONYMS>
L-theanine; N-ethyl-L-glutamine; N(5)-ethyl-L-glutamine; N5-ethyl-L-glutamine; Suntheanine; Theanin

> <PRODUCTS>
Hypnosom; Patch

$$$$