952
  Mrv0541 02231215072D          

 23 25  0  0  0  0            999 V2000
    3.0791   -0.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010    1.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5003    0.0000 C   0  0  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  6  1  0  0  0  0
  1 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00952

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/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

> <INCHI_KEY>
AMKVXSZCKVJAGH-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O2S

> <MOLECULAR_WEIGHT>
335.464

> <EXACT_MASS>
335.166747749

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.993450918957979

> <JCHEM_AVERAGE_POLARIZABILITY>
38.003156129234824

> <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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.440624933

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
94.25720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00952

> <SECONDARY_ACCESSION_NUMBERS>
APRD00220

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Naratriptan

> <SYNONYMS>
N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide; N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide; Naratriptán; Naratriptan; Naratriptanum

> <PRODUCTS>
Amerge; Apo-naratriptan; Naratriptan; Naratriptan Hydrochloride; Sandoz Naratriptan; Teva-naratriptan

> <SALTS>
Naratriptan hydrochloride

$$$$