Mrv1909 08112015272D          

 28 30  0  0  0  0            999 V2000
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   -1.7861   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13588

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3

> <INCHI_KEY>
KBAFPSLPKGSANY-UHFFFAOYSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.5237

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892048972262312

> <JCHEM_AVERAGE_POLARIZABILITY>
44.740106075805876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.582761381666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962059476101427

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
113.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naftidrofuryl

> <SYNONYMS>
Nafronyl; Naftidrofurilo; Naftidrofuryl; Naftidrofurylum

> <INTERNATIONAL_BRANDS>
Dubimax; Dusodril; Gevatran; Iridus; Praxilene

> <SALTS>
Nafronyl oxalate

$$$$