5289085
  -OEChem-10051721183D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.3154   -1.8856    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    0.2426   -2.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.2009   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.4886   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.1728    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -0.8041   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.0017   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    2.3940    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.6611    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    2.2228    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    2.9189    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.9473    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    0.4462    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -2.1076    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.8568   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.6786    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    1.1097   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1528    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.6354   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.4959    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -3.0558    2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.0027   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    0.4710   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.9504    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.0308    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    2.6315    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    3.8696    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    1.6083   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.7878   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.2343    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    1.9927   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.0368    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.1466   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.8659    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -3.6892    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -2.7369    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -3.6077    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.7604   -4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.3066   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    0.9279   -4.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
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 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
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 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08330

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO\C=C(\C(=O)OC)C1=C(\C=C\C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+

> <INCHI_KEY>
VEJCBCPEURAYAS-MEAXDALNSA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.3444

> <EXACT_MASS>
294.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.678958072501855e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.432779005302116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-methoxy-2-{2-[(1E)-2-phenylethenyl]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.442518431

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772567084457045

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
88.69630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$