918
  Mrv0541 02231215062D          

 23 25  0  0  0  0            999 V2000
    3.6703   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    1.6394    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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00918

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHI_KEY>
WKEMJKQOLOHJLZ-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>
0.9971621190955038

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00585179093066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00918

> <SECONDARY_ACCESSION_NUMBERS>
APRD00169

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Almotriptan

> <SYNONYMS>
1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine; Almotriptan

> <PRODUCTS>
Almotriptan; Almotriptan Malate; Apo-almotriptan; Axert; Axert 12.5mg; Axert 6.25mg; Mylan-almotriptan; PMS-almotriptan; Sandoz Almotriptan; Teva-almotriptan

> <INTERNATIONAL_BRANDS>
Almogran

> <SALTS>
Almotriptan malate

$$$$