Mrv1572004221606222D          

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   -1.7147    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5721   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8576   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001313

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-

> <INCHI_KEY>
WSXKZIDINJKWPM-IBGZLQDMSA-N

> <FORMULA>
C24H48N2O8

> <MOLECULAR_WEIGHT>
492.654

> <EXACT_MASS>
492.341066514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
17.066390895984128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid; bis(methyl(6-methylhept-5-en-2-yl)amine)

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.541069050878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8286041594909985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.1384

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(isometheptene); mucin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001313

> <NAME>
Isometheptene mucate

> <DRUG_DRUGBANK_ID>
DB06706

> <DRUG_NAME>
Isometheptene

> <CAS_NUMBER>
7492-31-1

> <UNII>
8O120FDS6P

$$$$