3026
  -OEChem-10061700283D

 42 42  0     0  0  0  0  0  0999 V2000
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    0.2442    1.3244   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    0.3910    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.3919   -2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -2.7400    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.7410   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -2.4224   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.4249    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.5804    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.5808   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.1464    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.1466   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.5660   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    3.5692    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.3086    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3055   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.2931    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2925   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.1471    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.1458   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.9728    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.6293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9735   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.6298   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.5148   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.2309   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.5174    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.2336    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.8455    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6847    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.8431   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6824   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.4836   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -3.3167   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -3.7660   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    4.4867    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    3.3209    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    3.7690    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9811    0.5219   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.2616    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.2597   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <INCHI_KEY>
DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.3435

> <EXACT_MASS>
278.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.146209124049165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibutyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.627997773333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620186516919

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
77.85579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$