Mrv1652306031607022D          

 24 26  0  0  0  0            999 V2000
   -4.6762    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    2.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043548

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3

> <INCHI_KEY>
BDNMABJZSXTKAQ-UHFFFAOYSA-N

> <FORMULA>
C21H31NO2

> <MOLECULAR_WEIGHT>
329.484

> <EXACT_MASS>
329.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.375121938140126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.183832629666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.004644596846214

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
98.28669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bornaprine

> <JCHEM_VEBER_RULE>
1

> <NAME>
bornaprine

> <CAS>
20448-86-6

$$$$