868
  Mrv0541 02231215042D          

 42 42  0  0  0  0            999 V2000
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    8.7949    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    7.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    9.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   11.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -9.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645  -10.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -9.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -8.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0818   10.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   11.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 36  1  0  0  0  0
  7 35  1  0  0  0  0
  7 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 35  2  0  0  0  0
 11 41  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00868

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

> <INCHI_KEY>
InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86581887228658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
603.361861543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H53NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.350620347000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
603.7419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4742756540197273

> <JCHEM_POLAR_SURFACE_AREA>
121.40000000000002

> <JCHEM_REFRACTIVITY>
161.54219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonatate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00868

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzonatate

> <SYNONYMS>
Benzonatat; Benzonatate; Benzonatato; Benzonatatum

> <BRANDS>
Tesaperl; Tessalon; Zonatuss

$$$$