65108
  -OEChem-10051722423D

 34 34  0     0  0  0  0  0  0999 V2000
    1.3748   -0.0134    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.0189   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -3.2917    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -3.2971   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.4280    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.4171   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.3557   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.3483    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.9341    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.9287   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    1.8845   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    1.8706    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -2.3860    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.3887   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    2.9858   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861    2.9685    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.2807    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0428    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.2717   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.0297   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.7491   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.5168   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.7429    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.5274    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    2.2534   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    1.0358   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    2.2417    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    1.0199    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    3.8632    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    2.6409    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    3.2965   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    3.8478   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138    2.6214   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    3.2769    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$