Mrv1652310201623392D          

 16 16  0  0  0  0            999 V2000
    0.9753   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12223

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=C(OCCCC)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
XBRWELTXMQSEIN-UHFFFAOYSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.272

> <EXACT_MASS>
226.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.78943495993874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutoxycyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.637414018666667

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.761323882758085

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
62.04480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squaric acid dibutyl ester

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12223

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Squaric acid dibutyl ester

> <SYNONYMS>
Squaric acid dibutyl ester; Squaric acid dibutylester

$$$$