Mrv1572004221605172D          

 28 31  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
    6.2195   -1.0164    0.0000 C   0  0  0  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
    5.3945   -1.0164    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
    0.0000   -0.0000    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
    4.9820   -0.3020    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
    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
    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
    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
    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
    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  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 19 23  1  6  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 20 24  1  1  0  0  0
 25 21  2  0  0  0  0
 26 15  1  0  0  0  0
 22 26  1  1  0  0  0
 19 27  1  1  0  0  0
 20 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018927

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1

> <INCHI_KEY>
PGZRDDYTKFZSFR-ONTIZHBOSA-N

> <FORMULA>
C22H32N2O2

> <MOLECULAR_WEIGHT>
356.51

> <EXACT_MASS>
356.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.498351525534765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.6034946996666664

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76691968557466

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
104.43239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
U-69593

> <CAS>
96744-75-1

$$$$