Mrv1909 08132004092D          

 31 32  0  0  0  0            999 V2000
   -3.5832    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7288    1.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7157    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6  9  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12554

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3

> <INCHI_KEY>
VYVKHNNGDFVQGA-UHFFFAOYSA-N

> <FORMULA>
C25H35NO5

> <MOLECULAR_WEIGHT>
429.557

> <EXACT_MASS>
429.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999506390850786

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65984231228351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.886193216999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.306402370223292

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
123.53700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12554

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mebeverine

> <SYNONYMS>
Mebeverina; Mebeverine; Mebeverinum

> <INTERNATIONAL_BRANDS>
Colofac; Duspatal; Duspatalin; Rudakol

> <SALTS>
Mebeverine hydrochloride

$$$$