Mrv1909 03162001332D          

 26 29  0  0  0  0            999 V2000
   -2.7723    0.7031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8194    1.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  2  0  0  0  0
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 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00088

> <DATABASE_NAME>
drugbank

> <SMILES>
O=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1

> <INCHI_KEY>
HHTDENYTSCXDFO-GOSISDBHSA-N

> <FORMULA>
C21H24N2O2S

> <MOLECULAR_WEIGHT>
368.492

> <EXACT_MASS>
368.155848712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999946093

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88738594659077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.390214462666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.267196640251132

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.561273001311864

> <JCHEM_PKA_STRONGEST_BASIC>
11.268357808476061

> <JCHEM_POLAR_SURFACE_AREA>
61.96

> <JCHEM_REFRACTIVITY>
105.6469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethyl eletriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00088

> <NAME>
N-Desmethyleletriptan

> <CAS_NUMBER>
153525-55-4

> <UNII>
6MOZ326Q5L

$$$$