11104
  -OEChem-10051723023D

 34 35  0     0  0  0  0  0  0999 V2000
    1.1165    0.2034   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.1993   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.9381   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.9397   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -0.0017    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.4104   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -0.4137   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -0.6645    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    0.6651    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    1.7100    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.7088    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.4394    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    0.4380    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.9347    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.9357    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.8601    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -0.8624    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.0008   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.4288   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    2.4318   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    2.5521   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -2.5446   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -1.2719    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.2694    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025    2.9466    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -2.9483    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    1.0351    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -1.0392    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -2.4418   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -1.8167   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -3.4519   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    2.4449   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    1.8205   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.4550   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001966

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OC(=O)OC1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3

> <INCHI_KEY>
ORUJFMPWKPVXLZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.72892534483664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(2-methoxyphenyl) carbonate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.542413843666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.584381449492592

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
71.51800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol carbonate

> <JCHEM_VEBER_RULE>
0

$$$$