5288209
  -OEChem-10051720453D

 62 63  0     0  0  0  0  0  0999 V2000
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   10.6685    1.3276    0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4169    1.3032   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5000    0.9028   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2541   -0.8036   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -1.3793    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    0.0292   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.2510    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.1828    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.2564    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -0.5150   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    1.6433    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -0.1282   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    0.9510    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05076

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

> <INCHI_KEY>
AKJHMTWEGVYYSE-FXILSDISSA-N

> <FORMULA>
C26H33NO2

> <MOLECULAR_WEIGHT>
391.5457

> <EXACT_MASS>
391.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003559315346797039

> <JCHEM_AVERAGE_POLARIZABILITY>
47.67340632494771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.1451042870000006

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.11211592504473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447084298847619

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2461780193702023

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
128.049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$