2286
  -OEChem-06171818153D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.8028   -3.2233    1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -3.2456   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -0.5741   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -0.5890    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    2.5547   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -2.2360    0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0406   -2.2575   -0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2252    1.7273   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.6822    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -3.4712   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -3.4893    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.5259   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    3.5247    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.9326    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.9521   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.8367   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.8345    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.8451    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.8359   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.1813   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.1700    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    0.0637   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.0577    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.0719    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    1.0590   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -2.1456   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -2.1699    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -3.3945   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -4.2445   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -3.4086    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -4.2633    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    2.9982   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    4.2227   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    4.1417   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    4.0830    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    2.9957    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    4.2642    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296   -0.1580    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -1.0304    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -0.1804   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.0491   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.7244   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    0.7331    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    2.5268    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    2.5077   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.6296   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.6346    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    1.2151    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.1972   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  2  0  0  0  0
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 19 25  2  0  0  0  0
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 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
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 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <INCHI_KEY>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23231237955275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]methyl}oxirane

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.019296764666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8076561745021844

> <JCHEM_POLAR_SURFACE_AREA>
43.52

> <JCHEM_REFRACTIVITY>
105.72910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A diglycidyl ether

> <JCHEM_VEBER_RULE>
0

$$$$