Mrv2304 05172316082D          

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M  END
> <DATABASE_ID>
DBSALT003351

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO2S.C6H8O7/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,15-17,19H,1-9,11-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
XMGJGSKRRWXOIF-UHFFFAOYSA-N

> <FORMULA>
C26H39NO9S

> <MOLECULAR_WEIGHT>
541.66

> <EXACT_MASS>
541.234553014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999999998150214

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68575082149509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_LOGP>
4.995463565333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
99.7275

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cetiedil citrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003351

> <NAME>
Cetiedil citrate

> <DRUG_DRUGBANK_ID>
DB13753

> <DRUG_NAME>
Cetiedil

> <CAS_NUMBER>
16286-69-4

> <UNII>
IE65P4OE02

$$$$