Mrv1909 10081915512D          

 32 34  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
    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
   11.6158    1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    2.2227    0.0000 O   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  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 31  8  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02842

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)

> <INCHI_KEY>
VPABLERXURTAFT-UHFFFAOYSA-N

> <FORMULA>
C23H25NO7S

> <MOLECULAR_WEIGHT>
459.51

> <EXACT_MASS>
459.135173323

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91391409218384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(2-butyl-5-methanesulfonamido-1-benzofuran-3-carbonyl)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.133407263333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.218312672039119

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492118255439514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97059810241914

> <JCHEM_POLAR_SURFACE_AREA>
122.91

> <JCHEM_REFRACTIVITY>
118.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02842

> <NAME>
Propanoic acid-dronedarone

> <UNII>
P7K8A6HQU5

$$$$