200164
  -OEChem-12152013043D

 18 17  0     0  0  0  0  0  0999 V2000
    4.2264    0.7875    0.0487 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.8193    0.0178 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.2783   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.2825   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.3582    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    0.3681   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.6110   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -0.6011    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -0.0145   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.0224   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.9688    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.0488   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.0592    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.9788   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    1.2213   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    1.2973    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2056    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -1.2925   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <DATABASE_ID>
DB16084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-]C(=O)CCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2

> <INCHI_KEY>
WNLRTRBMVRJNCN-UHFFFAOYSA-L

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.127

> <EXACT_MASS>
144.043355897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.996686505784964

> <JCHEM_AVERAGE_POLARIZABILITY>
13.362037395378337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanedioate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.4906543626666667

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.697830626774094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9174684741961925

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
54.4132

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$