Mrv1909 02252022552D          

 11 11  0  0  0  0            999 V2000
   -0.0616    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3673    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.2128    0.0000 S   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
  3  5  2  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03673

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
WTOFYLAWDLQMBZ-LURJTMIESA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.217

> <EXACT_MASS>
171.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005259060555924844

> <JCHEM_AVERAGE_POLARIZABILITY>
16.876962598716876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(thiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.270882534358182

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6036457036569716

> <JCHEM_PKA_STRONGEST_BASIC>
9.273490359204857

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
42.116600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03673

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-2-Thienyl-L-alanine

> <SYNONYMS>
beta-(2-Thienyl)-L-alanine; L-3-(2-thienyl)alanine

$$$$