42600375
  -OEChem-12152013033D

 38 38  0     1  0  0  0  0  0999 V2000
    3.4567   -0.9638    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.2967    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -2.3635   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.0488   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    0.9320   -1.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.0797   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    0.0892    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6920    0.1022    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.0628    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.2399    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.2182    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.3925    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.1731   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -0.0040   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.2850   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.0804   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -2.5894    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    2.5225   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.1687   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.9173   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.8282   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.0242    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.6895    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.4238    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.4778    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.2783    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -3.1675    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.5362    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -3.1479   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.8697    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    3.1488    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    2.4748   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    3.0322   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5463   -0.5216   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.7250   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    0.9117   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/t14-/m1/s1

> <INCHI_KEY>
BAANPNDZFYBQIB-CQSZACIVSA-N

> <FORMULA>
C14H19NO4

> <MOLECULAR_WEIGHT>
265.309

> <EXACT_MASS>
265.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.014386226924509e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.903947661144564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
1.3745373503333331

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.345407991177456

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045270284269522

> <JCHEM_PKA_STRONGEST_BASIC>
-3.653368653527832

> <JCHEM_POLAR_SURFACE_AREA>
97.45999999999998

> <JCHEM_REFRACTIVITY>
71.9533

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$