Mrv1572004221605502D          

 19 21  0  0  0  0            999 V2000
    3.1026    4.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    3.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    4.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    4.9861    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -0.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  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 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019515

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC=C(OC(=O)N2CCN3CCC2CC3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2

> <INCHI_KEY>
RXLOZRCLQMJJLC-UHFFFAOYSA-N

> <FORMULA>
C14H17BrN2O2

> <MOLECULAR_WEIGHT>
325.206

> <EXACT_MASS>
324.047341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.262869906844486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3183471969999987

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.940640793630858

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
76.7654

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
SSR180711

> <CAS>
298198-52-4

> <SYNONYMS>
4-bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

$$$$