Mrv1652309081717482D          

 29 30  0  0  0  0            999 V2000
   -4.4655   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    1.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1317    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.0937    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002562

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Br.CN1CCC[C@@H]1CC1=CNC2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O2S.BrH.H2O/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;1H;1H2/t19-;;/m1../s1

> <INCHI_KEY>
BORDVONYOHPTGR-JQDLGSOUSA-N

> <FORMULA>
C22H29BrN2O3S

> <MOLECULAR_WEIGHT>
481.45

> <EXACT_MASS>
480.108227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91954664244129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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_STRONGEST_ACIDIC>
17.110288399657563

> <JCHEM_PKA_STRONGEST_BASIC>
8.373167080149452

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
110.94159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eletriptan hydrate hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002562

> <NAME>
Eletriptan hydrobromide monohydrate

> <DRUG_DRUGBANK_ID>
DB00216

> <DRUG_NAME>
Eletriptan

> <CAS_NUMBER>
273211-28-2

> <UNII>
4139X692FA

$$$$