9904203
  -OEChem-10051722443D

 44 45  0     0  0  0  0  0  0999 V2000
    6.7694    0.9202   -0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    2.4398    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.5364    2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    1.7513    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.2034    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.4315    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.6891    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.2747   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    2.3543    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.0870   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.9508   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    2.1394   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    1.0071   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -2.9473   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.3687    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -2.6751    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -1.4002   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.2626   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.0261   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.2194   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.0720   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.2902   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.8595    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.1365    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    2.5271    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    2.1612    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -0.9899    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.5340    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    3.2512    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.7693   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.3351   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439    2.8577   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.8394   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -4.7556   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -5.0480    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -4.4059    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -3.5002    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.6221   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -2.1125    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    1.6013    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.0153   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    2.0339   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -0.8309    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631    1.6902   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 44  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
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  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
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  9 29  1  0  0  0  0
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 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(/C)\C(\[H])=C1/CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

> <INCHI_KEY>
PPGNMFUMZSAZCW-VOYUZAMQSA-N

> <FORMULA>
C20H22O2

> <MOLECULAR_WEIGHT>
294.3875

> <EXACT_MASS>
294.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965757175598456

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80934253891003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z)-3,7-dimethyl-8-[(1E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]octa-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.998114580000001

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.536059277769905

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
94.70169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$