Mrv0541 02241212482D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06706

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3

> <INCHI_KEY>
XVQUOJBERHHONY-UHFFFAOYSA-N

> <FORMULA>
C9H19N

> <MOLECULAR_WEIGHT>
141.2539

> <EXACT_MASS>
141.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997838845331967

> <JCHEM_AVERAGE_POLARIZABILITY>
18.813194597175077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(6-methylhept-5-en-2-yl)amine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3181725126666666

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.665220282817

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
47.58639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06706

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isometheptene

> <SYNONYMS>
Isometepteno; Isometheptene; Isometheptenum

> <PRODUCTS>
Isometheptene Mucate, Caffeine, Acetaminophen; Isometheptene Mucate, Caffeine, and Acetaminophen; Isometheptene Mucate, Dichloralphenazone, and Acetaminophen; Isometheptene Mucate/Dichloralphenazone/Acetaminophen; Isometheptene-Dichloral-APAP Oral; LarkaDrin; MigraTen; Nodolor; Prodrin

> <INTERNATIONAL_BRANDS>
Octanil; Octin

> <SALTS>
Isometheptene mucate

$$$$