Mrv1909 02282022212D          

 15 15  0  0  0  0            999 V2000
    1.2299    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    2.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    1.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9452    1.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04256

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@](N)(C(O)=O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
DNCAZYRLRMTVSF-JTQLQIEISA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.1986

> <EXACT_MASS>
209.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011785699323113

> <JCHEM_AVERAGE_POLARIZABILITY>
20.315520692850992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-1.4435377843253272

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.897649541168879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4630714539081853

> <JCHEM_PKA_STRONGEST_BASIC>
8.8949991915916

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
52.33080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04256

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-alpha-methyl-4-carboxyphenylglycine

> <SYNONYMS>
(+)-MCPG; (+)-α-methyl-4-carboxyphenylglycine; (S)-(+)-α-amino-4-carboxy-2-methylbenzeneacetic; (S)-(+)-α-methyl-4-carboxyphenylglycine; (S)-a-methyl-4-carboxyphenylglycine; (S)-MCPG; (S)-α-methyl-4-carboxyphenylglycine

$$$$