Mrv1909 03032023512D          

 26 25  0  0  0  0            999 V2000
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   -4.3136    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2250    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7010    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11349

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3

> <INCHI_KEY>
XJNUECKWDBNFJV-UHFFFAOYSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.646

> <EXACT_MASS>
368.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.613820878112314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl 2-ethylhexanoate

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
9.60306812166667

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0715200730928

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.10379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(benzenesulfinyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cetyl ethylhexanoate

> <SYNONYMS>
Cetyl 2-ethylhexanoate; Hexadecyl 2-ethylhexanoate; Perceline oil

> <PRODUCTS>
Sebum Out Finish Pact

$$$$