5536
  -OEChem-10061700193D

 44 44  0     0  0  0  0  0  0999 V2000
    0.1636    2.8012   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -2.1223   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.1748   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.5127   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -1.1305    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -2.6228    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    0.4262   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.5789   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.9042   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -0.6897   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -0.8154   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.4987   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.2486   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.4901   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -0.2727    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    3.5241    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -3.1058    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.6403    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.4698    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3838    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -4.0195    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435   -0.1268    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -1.1989    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -1.3886   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.7195   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    2.3902   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.2258   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    0.4202    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    4.1574    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    2.8417    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.6855   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.6373    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    1.7089    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    0.4951    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.7627    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    5.0737    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    4.9634    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -3.4487    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -4.4985   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -4.7958    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.2141    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -1.1992    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -0.0008    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -1.9162    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
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  8 14  2  0  0  0  0
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 10 24  1  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13311

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(OCC)=C(OCC)C=C1C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

> <INCHI_KEY>
YPTFHLJNWSJXKG-UHFFFAOYSA-N

> <FORMULA>
C16H22O6

> <MOLECULAR_WEIGHT>
310.346

> <EXACT_MASS>
310.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19412495110284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.9531661486666663

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.458152264289826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4466089920484477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428320413942014

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
80.98949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trepibutone

> <JCHEM_VEBER_RULE>
0

$$$$