S2D
  Mrv0541 02241214082D          

 15 15  0  0  0  0            999 V2000
    0.0241    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4530    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08508

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

> <INCHI_KEY>
UAQVHNZEONHPQG-SSDOTTSWSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995431885439435

> <JCHEM_AVERAGE_POLARIZABILITY>
19.451010841704072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(phenylformamido)propanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.0943097266666664

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.178177026160371

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.659945302706831

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3198359941230495

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.6116

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZOYL-D-ALANINE

$$$$