5288173
  -OEChem-02282013063D

 57 57  0     0  0  0  0  0  0999 V2000
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    4.7288   -0.1507    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    2.2776    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.0077    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -1.0437   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332    0.0407   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0804   -2.9477    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1127   -1.7223    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4447   -2.7281   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1246   -0.7421   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.3891    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -1.1689    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1662    2.4929   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+

> <INCHI_KEY>
WKYDOCGICAMTKE-NBIQJRODSA-N

> <FORMULA>
C22H33NO

> <MOLECULAR_WEIGHT>
327.5035

> <EXACT_MASS>
327.256214683

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.9121049652920573e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34504326820861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
4.787909117666668

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31470693676814

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2247132827725103

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
109.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

$$$$