1166
  Mrv0541 02231215172D          

 27 30  0  0  0  0            999 V2000
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    1.6500   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   -0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720   -0.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   -1.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622   -1.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8708    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
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 21 26  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01166

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)

> <INCHI_KEY>
RRGUKTPIGVIEKM-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O2

> <MOLECULAR_WEIGHT>
369.4607

> <EXACT_MASS>
369.216475133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0809519598612178e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.149419481042855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.3055661830000007

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.416320514141507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6692036354670087

> <JCHEM_POLAR_SURFACE_AREA>
81.93

> <JCHEM_REFRACTIVITY>
117.13489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01166

> <SECONDARY_ACCESSION_NUMBERS>
APRD00155

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cilostazol

> <SYNONYMS>
3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone; 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone; 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril; 6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one; Cilostazol; Cilostazole; Cilostazolum

> <PRODUCTS>
Cilostazol; Pletal

$$$$