Mrv0541 02231217572D          

 39 41  0  0  0  0            999 V2000
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    6.0031   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -0.1299    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 N   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
   11.8720    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    1.1648    0.0000 C   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
   12.6793    2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740    1.3349    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
   12.9356    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    0.7208    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
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    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
   13.7429    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3323    0.8909    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
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    1.6500   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04855

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

> <INCHI_KEY>
InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05334854234121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
556.297093218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H44N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-butyl-3-({4-[3-(dibutylamino)propoxy]phenyl}carbonyl)-1-benzofuran-5-yl]methanesulfonamide

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
5.277915882139469

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
556.756

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.081649410353782

> <JCHEM_PKA_STRONGEST_BASIC>
9.786987822800464

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
158.12839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
multaq

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04855

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dronedarone

> <BRANDS>
Multaq

> <SALTS>
Dronedarone Hydrochloride 

$$$$