Mrv1572004221606342D          

 24 25  0  0  0  0            999 V2000
    4.2672    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -2.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  2  0  0  0  0
 18  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001246

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H

> <INCHI_KEY>
AWEZYKMQFAUBTD-UHFFFAOYSA-N

> <FORMULA>
C17H26ClN3O2S

> <MOLECULAR_WEIGHT>
371.92

> <EXACT_MASS>
371.143426

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.652687885833004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide hydrochloride

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.440624933

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.113643722273398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.549356572949735

> <JCHEM_PKA_STRONGEST_BASIC>
9.182862337667046

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
94.25719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naratriptan hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001246

> <NAME>
Naratriptan hydrochloride

> <DRUG_DRUGBANK_ID>
DB00952

> <DRUG_NAME>
Naratriptan

> <CAS_NUMBER>
143388-64-1

> <UNII>
10X8X4P12Z

$$$$