Mrv1718012261816542D          

 27 30  0  0  0  0            999 V2000
   -3.7343    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    0.0337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -1.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.8324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4488    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 22 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7 26  2  0  0  0  0
  7 27  2  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>
PWVXXGRKLHYWKM-LJQANCHMSA-N

> <FORMULA>
C22H26N2O2S

> <MOLECULAR_WEIGHT>
382.519

> <EXACT_MASS>
382.171498776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.989743083696865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.265395096122138

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56056550774181

> <JCHEM_PKA_STRONGEST_BASIC>
8.373167078122131

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00945

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eletriptan

> <SYNONYMS>
Eletriptán; Eletriptan; élétriptan; Eletriptanum

> <PRODUCTS>
Apo-eletriptan; Apo-eletriptan Tablets; Auro-eletriptan; Eletriptan; Eletriptan HBR; Eletriptan Hydrobromide; Eletriptan hydrobromide; Jamp Eletriptan; Mylan-eletriptan; PMS-eletriptan; Relpax; Teva-eletriptan

> <SALTS>
Eletriptan hydrobromide; Eletriptan hydrobromide monohydrate

$$$$