Mrv1572004221605432D          

 31 35  0  0  1  0            999 V2000
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -0.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
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 19 18  2  0  0  0  0
 20  8  1  0  0  0  0
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 21 20  1  0  0  0  0
 22  7  2  0  0  0  0
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 24 10  1  0  0  0  0
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 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 20 25  1  6  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 21 26  1  1  0  0  0
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 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 24 29  1  1  0  0  0
 20 30  1  1  0  0  0
 21 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019438

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2(CCCO2)C[C@]1([H])N1CCCC1)N(C)C(=O)CC1=C2C=COC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1

> <INCHI_KEY>
JMBYBVLCYODBJQ-HFMPRLQTSA-N

> <FORMULA>
C24H32N2O3

> <MOLECULAR_WEIGHT>
396.531

> <EXACT_MASS>
396.241292898

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.653451185509596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.762618100333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.740135423228754

> <JCHEM_POLAR_SURFACE_AREA>
45.92

> <JCHEM_REFRACTIVITY>
113.27349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enadoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enadoline

> <CAS>
124378-77-4

> <SYNONYMS>
2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

$$$$