Mrv1718009051813232D          

 23 24  0  0  0  0            999 V2000
    1.0729    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13 18  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
 16  2  1  0  0  0  0
 17  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14680

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-

> <INCHI_KEY>
HVXBOLULGPECHP-WAYWQWQTSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.353

> <EXACT_MASS>
316.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.798979282504135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.378836467

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842875210517926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.312434920114545

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
89.34649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
combretastatin A-4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14680

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Combretastatin A4

> <SYNONYMS>
2'-deoxycombretastatin A1; CA4; Combrestatin A4; Combretastatin 4; Combretastatin A-4; PHENOL, 2-METHOXY-5-(2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)-, (Z)-

$$$$