12881463
  -OEChem-10061700333D

 42 42  0     0  0  0  0  0  0999 V2000
    3.1379   -2.2095    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.1889    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -0.3878    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -2.0672   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    2.4963    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.2549   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.0698   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    0.1912   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.0595    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.3063   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192   -0.1511   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.4615   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.0028   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -0.2060    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.4532   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -0.9952    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.1494    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    2.8363   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -2.7145   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.2667    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.5233    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.2158    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.8723   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -0.8737   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.7357   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.9840   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    1.0070    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -0.7400    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -1.0800   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.6536   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616    0.7274    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547   -1.0328    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    2.8316   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.3330   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    3.4469    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302   -1.2333    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.6838   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.0541   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -2.8719   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.3151    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -0.6215    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.1699    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(=O)C(CCCCCCO)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-10-11(8-6-4-5-7-9-16)13(18)15(20-3)14(19-2)12(10)17/h16H,4-9H2,1-3H3

> <INCHI_KEY>
ZANSMSYINGVIOT-UHFFFAOYSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.034232199036836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxyhexyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.7897189143333336

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394277420405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9914450362096363

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
78.11389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-hydroxyhexyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$