5287705
  -OEChem-03242117153D

 57 57  0     0  0  0  0  0  0999 V2000
   -7.8321    0.6465    1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0323   -0.5287   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    2.4975    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.4998    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.2059    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -1.2094    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.0013    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.2048   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -1.2105   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    2.3732    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    3.3212   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    3.3810    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.3841   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -3.3239    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -2.3728    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.0034   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -0.0049   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.0568   -2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.0229   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.0101   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.0215    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.0167   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557   -0.0744   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    0.0251    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -0.0029    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.0004    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    2.1359   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -2.1427   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    3.3624    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.8690    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    1.8260    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    3.5868   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    4.2576   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    2.7492   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    4.3183    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    3.6477    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    2.8529    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -3.6527   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -4.3204   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -2.8558   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -3.5911    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -4.2593    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.7514    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.8248    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -3.3612    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.8682    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.1891   -3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -1.0563   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.6626   -3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.0599    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.0795   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    0.0811    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.7417   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.0336   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4647    0.1042    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8130    0.6523    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0  0  0  0
  2 25  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
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  4  6  1  0  0  0  0
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  7 26  1  0  0  0  0
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  8 27  1  0  0  0  0
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 24 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\C=C(/C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+

> <INCHI_KEY>
JMPZTWDLOGTBPM-OUQSKUGOSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6874931352756592e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9250821447193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
6.823386024666668

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5706409646118855

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.5929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$