91514
  -OEChem-10051721223D

 25 25  0     1  0  0  0  0  0999 V2000
   -2.6480   -1.7811   -0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1095   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -0.4238   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.0354    0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.4709    0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7658    0.8901    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.2945   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.9047   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.6015   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.8990   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -0.8569    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    0.3263   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.4294    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8378    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.3263   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.9596    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.0488    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.6911    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.2502    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.8026   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3282    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.7863   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -2.3312    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.2827    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.4445   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08508

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UAQVHNZEONHPQG-SSDOTTSWSA-N/SDF?record_type=3d

> <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

$$$$