8830
  -OEChem-10061700193D

 38 37  0     0  0  0  0  0  0999 V2000
   -3.0014    0.1949   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1954   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -1.7782   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.7755   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    0.4310    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -0.4295    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335   -0.2942    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.2970    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -0.5464   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.5468   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.3723   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.3760   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934    0.6848    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -0.6802    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -0.5562   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.5539   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    1.0819    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    1.0945   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -1.0710    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -1.1022   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669   -0.9668    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -0.9132   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    0.9789    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    0.9065   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -1.1914    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.1679   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    1.2012    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    1.1586   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.9802   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.0396    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.0034    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -1.0243   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    1.3542   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8446    0.1440    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    1.2957    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -1.3589   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -0.1386    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -1.2813    1.0706 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
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC(=O)CCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
YUXIBTJKHLUKBD-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.663692968211166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibutyl butanedioate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.5411031740000003

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.737464829775626

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
60.822400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibutyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$