1090
  Mrv0541 02231215142D          

 17 18  0  0  0  0            999 V2000
    6.7861    0.6406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.1032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1186    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB01090

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2

> <INCHI_KEY>
XSBSKEQEUFOSDD-UHFFFAOYSA-N

> <FORMULA>
C15H32N2

> <MOLECULAR_WEIGHT>
240.428

> <EXACT_MASS>
240.256549034

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.35545016829585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-6.28237323661016

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
99.0274

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01090

> <SECONDARY_ACCESSION_NUMBERS>
APRD00038

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentolinium

> <SYNONYMS>
Pentolineum; Pentolonium; Pentolonum

> <INTERNATIONAL_BRANDS>
Ansolysen

> <SALTS>
Pentolinium tartrate

$$$$