Mrv1572004121621162D          

 23 26  0  0  0  0            999 V2000
   -0.3894   -0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -2.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3512    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3500    2.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5066    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
 11  6  1  0  0  0  0
 14  7  1  6  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 17 22  1  1  0  0  0
 18 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00889

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O/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)/t12-,13+,14-

> <INCHI_KEY>
MFWNKCLOYSRHCJ-BTTYYORXSA-N

> <FORMULA>
C18H24N4O

> <MOLECULAR_WEIGHT>
312.417

> <EXACT_MASS>
312.195011409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5700404369317

> <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

> <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>
14.750398416936857

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00889

> <SECONDARY_ACCESSION_NUMBERS>
APRD01002

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Granisetron

> <SYNONYMS>
Granisétron; Granisetrón; Granisetron; Granisetronum

> <PRODUCTS>
Apo-granisetron; Granisetron; Granisetron Hydrochloride; Granisetron Hydrochloride Injection; Granisetron Hydrochloride Injection Sdz; Granisetron hydrochloride; Granisol; Jamp Granisetron; Kytril; Kytril 1mg/1ml; Kytril Tablets 1mg; Nat-granisetron; Sancuso; Sustol

> <INTERNATIONAL_BRANDS>
Kevatril; Sancuso; Sustol

> <SALTS>
Granisetron hydrochloride

$$$$