Mrv1909 03092318312D          

 29 29  0  0  0  0            999 V2000
   -2.2519    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03634

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)CO)C(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO6S/c1-15(6-5-7-16(2)20(25)22-12-13-29(26,27)28)8-9-18-17(3)19(24)10-11-21(18,4)14-23/h6,8-9,16,23H,5,7,10-14H2,1-4H3,(H,22,25)(H,26,27,28)/b9-8+,15-6+

> <INCHI_KEY>
BOVLETMKONPOKL-PVLPBTDDSA-N

> <FORMULA>
C21H33NO6S

> <MOLECULAR_WEIGHT>
427.56

> <EXACT_MASS>
427.202858961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999746673728

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20151171860738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5E,7E)-8-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohex-1-en-1-yl]-2,6-dimethylocta-5,7-dienamido]ethane-1-sulfonic acid

> <JCHEM_LOGP>
0.8322334738701976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.424653724094178

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5268149336177531

> <JCHEM_PKA_STRONGEST_BASIC>
-1.016783977178101

> <JCHEM_POLAR_SURFACE_AREA>
120.77

> <JCHEM_REFRACTIVITY>
115.14549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03634

> <NAME>
Retinotaurine

> <CAS_NUMBER>
81957-68-8

$$$$