67008033
  -OEChem-12152013053D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.7968    1.4371    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.8625   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.1050    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    0.2372   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.5721    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.0367   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6867   -0.3606    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -1.3013   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.7785    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -0.5368   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.1031   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9770    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.0361   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    2.1288   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.1448    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.6498    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.1586   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -2.1917   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    1.5198    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.8431   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.8689    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    3.1898   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    1.7805   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    2.0292   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -0.4450   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.0624   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -2.2279   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@@H](CC1=CC=C(N)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
QLJYLJGYIDIJPT-VIFPVBQESA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.218

> <EXACT_MASS>
195.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9956590864400979

> <JCHEM_AVERAGE_POLARIZABILITY>
20.149551267410203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.3248924121922738

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8958575527562935

> <JCHEM_PKA_STRONGEST_BASIC>
4.552354945899398

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
52.91040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$