Mrv1572004221605272D          

 25 28  0  0  1  0            999 V2000
    2.5487   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4053    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1198    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -1.0313    0.0000 H   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 17 21  1  1  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 15 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019124

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@]1([H])CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17?;/m1./s1

> <INCHI_KEY>
OLDRWYVIKMSFFB-GKDMBGIGSA-N

> <FORMULA>
C19H25ClN2O

> <MOLECULAR_WEIGHT>
332.87

> <EXACT_MASS>
332.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0877169733179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-trien-2-one hydrochloride

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.5460127283333343

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.973688632702442

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
88.5213

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-qhbiqo hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Palonosetron hydrochloride

> <CAS>
135729-62-3

$$$$