5288998
  -OEChem-10051721173D

 28 28  0     1  0  0  0  0  0999 V2000
    2.6134    2.3999   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    3.6248    0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.0700    1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.9785    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.9052   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.1314   -0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.2650    0.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7128    1.4245   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.4598   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.5441    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.7798   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.8315    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.6709   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -0.0597    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -0.9228    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3112    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -1.9831   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    1.1258    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.4447   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.3066   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    0.1309   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -1.0699   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.8025    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -2.6452   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    0.2204    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -2.0051    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    3.2477   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -3.6845    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

> <INCHI_KEY>
ULQWGBCNOHBNDB-MRVPVSSYSA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.2087

> <EXACT_MASS>
237.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994287392948507

> <JCHEM_AVERAGE_POLARIZABILITY>
22.281338108641755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(carboxyformamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8560558009999999

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7797388828596015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788226895215152

> <JCHEM_PKA_STRONGEST_BASIC>
-6.313993349777395

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
56.35500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$