Mrv1533004261519112D          

 24 26  0  0  0  0            999 V2000
   -2.9772   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -3.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042974

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3

> <INCHI_KEY>
VNLZTPINKMHMPX-UHFFFAOYSA-N

> <FORMULA>
C19H25NO4

> <MOLECULAR_WEIGHT>
331.412

> <EXACT_MASS>
331.178358289

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49817205987837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.1614383586666657

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.771445274515862

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
90.43300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
neopsicaine

$$$$