Mrv0541 09031316112D          

 28 31  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  3  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
    9.3432   -0.2689    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
   10.1486   -0.3550    0.0000 O   0  5  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
  4 28  1  0  0  0  0
M  CHG  2   4   1  28  -1
M  END
> <DATABASE_ID>
DBMET00089

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1

> <INCHI_KEY>
QXXCIRSBRHOOJE-PHSANKKPSA-N

> <FORMULA>
C22H26N2O3S

> <MOLECULAR_WEIGHT>
398.518

> <EXACT_MASS>
398.166413398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009903590817319596

> <JCHEM_AVERAGE_POLARIZABILITY>
43.650935781781484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.6488872166666684

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.022698840130246

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.372825798243728

> <JCHEM_PKA_STRONGEST_BASIC>
4.054895603838258

> <JCHEM_POLAR_SURFACE_AREA>
72.99

> <JCHEM_REFRACTIVITY>
112.9865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00089

> <NAME>
Eletriptan N-oxide

> <UNII>
7RGQ9Y9CLH

$$$$