Mrv0541 02231218062D          

 33 34  0  0  0  0            999 V2000
    5.6655   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05197

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

> <INCHI_KEY>
GFWRVVCDTLRWPK-KPKJPENVSA-N

> <FORMULA>
C27H30O6

> <MOLECULAR_WEIGHT>
450.5235

> <EXACT_MASS>
450.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998353100465026

> <JCHEM_AVERAGE_POLARIZABILITY>
51.21997188758081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.6177869996666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.216738668350347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418970739163133

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
130.5876

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05197

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sofalcone

> <SYNONYMS>
Sofalcone

$$$$