Mrv1572004221607052D          

 25 28  0  0  0  0            999 V2000
   -1.6070   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    2.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020832

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)N1CC2CC(CN(CC3=CC=CC=C3)C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2

> <INCHI_KEY>
DLNAKYFPFYUBDR-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O

> <MOLECULAR_WEIGHT>
335.451

> <EXACT_MASS>
335.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.631880363114234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}aniline

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.184177013000001

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.876409977507725

> <JCHEM_POLAR_SURFACE_AREA>
49.57

> <JCHEM_REFRACTIVITY>
102.45329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}aniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ambasilide

> <CAS>
83991-25-7

$$$$