Mrv0541 08221314522D          

 41 40  0  0  1  0            999 V2000
   -2.5688    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.0755    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0536    0.0755    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5281    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8136   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2426   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -4.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -4.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  6  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  6  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 31  2  0  0  0  0
 37 31  1  0  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 28 40  1  6  0  0  0
 29 41  1  6  0  0  0
M  CHG  4  16   1  17   1  25  -1  27  -1
M  END
> <DATABASE_ID>
DBSALT000236

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@](O)(C([O-])=O)[C@@]([H])(O)C([O-])=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1

> <INCHI_KEY>
HSMKTIKKPMTUQH-WBPXWQEISA-L

> <FORMULA>
C23H42N2O12

> <MOLECULAR_WEIGHT>
538.5858

> <EXACT_MASS>
538.273774818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.318011710113428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium (2R,3R)-2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-6.28237323661016

> <ALOGPS_LOGS>
-4.18

> <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>
99.02740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000236

> <NAME>
Pentolinium tartrate

> <DRUG_DRUGBANK_ID>
DB01090

> <DRUG_NAME>
Pentolinium

> <CAS_NUMBER>
52-62-0

> <UNII>
953357GACY

$$$$