Mrv0541 05041412042D          

 24 27  0  0  0  0            999 V2000
   -2.3755    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    4.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    4.6166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5078    4.1637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0369    4.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    4.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    4.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 13 21  1  1  0  0  0
 21 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  6  0  0  0
 13 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11699

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/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/t11-,12+,13+

> <INCHI_KEY>
ZNRGQMMCGHDTEI-ITGUQSILSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954145864925101

> <JCHEM_AVERAGE_POLARIZABILITY>
31.354700713685588

> <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

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.6276225066666665

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
81.50229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11699

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tropisetron

> <SYNONYMS>
Tropisetron

> <SALTS>
Tropisetron Hydrochloride; Tropisetron Mesylate

$$$$