Mrv1652301121721412D          

 22 24  0  0  1  0            999 V2000
   -0.8096    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1731    2.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8245    0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    0.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4106    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -2.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002051

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,18H,6-9H2,1H3;1H/t11-,12+,13+;

> <INCHI_KEY>
XIEGSJAEZIGKSA-LUNMCBQDSA-N

> <FORMULA>
C17H21ClN2O2

> <MOLECULAR_WEIGHT>
320.82

> <EXACT_MASS>
320.1291556

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.000371865573886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.6276225066666665

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182884899433677

> <JCHEM_PKA_STRONGEST_BASIC>
9.337251308165115

> <JCHEM_POLAR_SURFACE_AREA>
45.33

> <JCHEM_REFRACTIVITY>
81.5023

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002051

> <NAME>
Tropisetron Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11699

> <DRUG_NAME>
Tropisetron

> <CAS_NUMBER>
105826-92-4

> <UNII>
A19338Q2YO

$$$$