Mrv1909 10081915542D          

 31 33  0  0  0  0            999 V2000
    2.3645   -1.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -0.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6158    1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5521    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02843

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(C(=O)C2=CC=C(OCCCO)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO6S/c1-3-4-6-21-22(19-15-17(24-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15,24-25H,3-6,13-14H2,1-2H3

> <INCHI_KEY>
KOCBODZSBFXCPL-UHFFFAOYSA-N

> <FORMULA>
C23H27NO6S

> <MOLECULAR_WEIGHT>
445.53

> <EXACT_MASS>
445.155908767

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93567160357063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-butyl-3-[4-(3-hydroxypropoxy)benzoyl]-1-benzofuran-5-yl}methanesulfonamide

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
2.788268945666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.89874290972044

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.218311765577987

> <JCHEM_PKA_STRONGEST_BASIC>
-2.405689890937265

> <JCHEM_POLAR_SURFACE_AREA>
105.84

> <JCHEM_REFRACTIVITY>
118.65440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02843

> <NAME>
Deaminated N,N′-didebutyl-dronedarone

> <UNII>
N9M9R8L6HY

$$$$