5351344
  -OEChem-09051813233D

 43 44  0     0  0  0  0  0  0999 V2000
    3.4877    1.5894    0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.8008    1.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.8237   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    1.5954    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.5144    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -1.6127   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.5333   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.6689    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.6550   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -1.7494    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.4253   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.7541   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -1.6246   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.7526   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -1.0853    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.0822   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.0036    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.5388    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.0005   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.0911   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.4620    2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    2.7808   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    2.9000    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.6844    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.3219   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -3.6622   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -3.6491   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.5048    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.4909   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    0.4170   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.3237   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.9506   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    2.4326   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.6133    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.5880    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -1.1084    3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.0907   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.6576   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.3685   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    1.2299    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    3.0454    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    3.0585   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    3.6330    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$