77993
  Mrv0541 02231214312D          

 27 30  0  0  1  0            999 V2000
    3.7935    0.1625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5470    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00216

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98974308379417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
382.171498776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7732624000000015

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
382.519

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.110288399657563

> <JCHEM_PKA_STRONGEST_BASIC>
8.373167080149452

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
110.94160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eletriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00216

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eletriptan

> <BRANDS>
Relpax

> <SALTS>
Eletriptan hydrobromide

$$$$