Mrv1652310211601272D          

 39 42  0  0  0  0            999 V2000
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    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6637   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -1.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 11 19  2  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12654

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CC(OCCOC)=CC(CN2C3=CC=CC=C3C(=C2C(O)=O)C2=CC=C(C=C2)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)

> <INCHI_KEY>
OIDYMQICWGYEDR-UHFFFAOYSA-N

> <FORMULA>
C32H37NO6

> <MOLECULAR_WEIGHT>
531.649

> <EXACT_MASS>
531.262087915

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.866179689389426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[3,5-bis(2-methoxyethoxy)phenyl]methyl}-3-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
6.380729108333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.693474071940752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7445297068940815

> <JCHEM_POLAR_SURFACE_AREA>
79.15000000000002

> <JCHEM_REFRACTIVITY>
152.60299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[3,5-bis(2-methoxyethoxy)phenyl]methyl}-3-(4-tert-butylphenyl)indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12654

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-376501

$$$$