Mrv0541 08221314122D          

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   17.1659   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0312   -2.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5098   -2.8484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  CHG  2  28   1  38  -1
M  END
> <DATABASE_ID>
DBSALT000790

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[Cl-].NCC=C.ClCC1CO1.CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H27N.C12H27N2.C3H5ClO.C3H7N.2ClH/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4;;/h4,14H,2-3,5-13H2,1H3;5,13H,1,6-12H2,2-4H3;3H,1-2H2;2H,1,3-4H2;2*1H/q;+1;;;;/p-1

> <INCHI_KEY>
VTAKZNRDSPNOAU-UHFFFAOYSA-M

> <FORMULA>
C31H67Cl3N4O

> <MOLECULAR_WEIGHT>
618.249

> <EXACT_MASS>
616.438045907

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988379509341038

> <JCHEM_AVERAGE_POLARIZABILITY>
27.31503495940051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloromethyl)oxirane decyl(prop-2-en-1-yl)amine prop-2-en-1-amine trimethyl({6-[(prop-2-en-1-yl)amino]hexyl})azanium hydrochloride chloride

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.529682356333334

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.934270569130668

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
65.3357

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000790

> <NAME>
Colesevelam hydrochloride

> <DRUG_DRUGBANK_ID>
DB00930

> <DRUG_NAME>
Colesevelam

> <CAS_NUMBER>
182815-44-7

> <UNII>
P4SG24WI5Q

$$$$