377
  Mrv0541 02231214382D          

 23 27  0  0  1  0            999 V2000
    1.6254   -0.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4372    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  3  1  6  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00377

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/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/t15-,17+/m0/s1

> <INCHI_KEY>
InChIKey=CPZBLNMUGSZIPR-DOTOQJQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87020935970281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.5460127283333343

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
296.4067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.973688661046908

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
88.52130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00377

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Palonosetron

> <SYNONYMS>
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a, 4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one; (3aS)-2,3,3a,4,5,6-hexahydro-2-[(3S)-3-quinuclidinyl]-1H-benz[de]isoquinolin-1-one; Palonosetron; Palonosétron; Palonosetrón; Palonosetronum

> <BRANDS>
Aloxi; Jiouting; Onicit; Palnox; Paloxi; Palzen; Themiset; Zhiruo

> <SALTS>
Palonosetron Hydrochloride

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