Mrv1718011221711342D          

 24 27  0  0  0  0            999 V2000
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3573   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.4965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
  2 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  4  1  0  0  0  0
  9 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 15  7  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001057

> <DATABASE_NAME>
drugbank

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

> <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-SSPJITILSA-N

> <FORMULA>
C19H25ClN2O

> <MOLECULAR_WEIGHT>
332.87

> <EXACT_MASS>
332.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89985376401508

> <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[7.3.1.0^{5,13}]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>
23.550000000000004

> <JCHEM_REFRACTIVITY>
88.52129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),9(13),10-trien-2-one hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001057

> <NAME>
Palonosetron hydrochloride

> <DRUG_DRUGBANK_ID>
DB00377

> <DRUG_NAME>
Palonosetron

> <CAS_NUMBER>
135729-62-3

> <UNII>
23310D4I19

$$$$