Mrv1572004121621182D          

 26 28  0  0  0  0            999 V2000
   -3.4557   -0.0176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -2.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    1.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4880    1.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9067    1.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3881   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 13 25  1  6  0  0  0
 12 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000485

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12CCC[C@]([H])(C[C@@H](C1)NC(=O)C1=NN(C)C3=CC=CC=C13)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-;

> <INCHI_KEY>
QYZRTBKYBJRGJB-WQTKJZBYSA-N

> <FORMULA>
C18H25ClN4O

> <MOLECULAR_WEIGHT>
348.88

> <EXACT_MASS>
348.1716891

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15185227906278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.8768568383333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750398416936854

> <JCHEM_PKA_STRONGEST_BASIC>
9.000258953653715

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
101.82569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
granisetron hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000485

> <NAME>
Granisetron hydrochloride

> <DRUG_DRUGBANK_ID>
DB00889

> <DRUG_NAME>
Granisetron

> <CAS_NUMBER>
107007-99-8

> <UNII>
318F6L70J8

$$$$