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Compound 104
  CheckMol                        TMF02:r0:m0
MF=C31H44N2O5S MW=556.76
 39 41  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.4721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -0.4485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -1.4162   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    1.4398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.7113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.5901   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4194   -3.1275   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4375   -0.8851   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8946   -3.4225   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9096   -2.3014   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8923   -0.8615   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.5224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -2.2896   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3321   -0.3895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    2.2778   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    2.2778   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.4533   -1.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    3.7884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.5460   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.8931   -0.9087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    4.5437   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8175    2.3014   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.0143   -1.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    3.8002   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5429    4.5555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    3.8238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    4.5791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    3.8474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    4.6027   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891    3.8710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    6.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    4.6263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    6.8805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619    3.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    8.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    4.6499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    9.1583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7 02  0  1  0  0
  6  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 01  0  1  0  0
  9 12 02  0  2  0  0
 11 13 02  0  1  0  0
 11 14  1  0  0  0  0
 12 15 01  0  1  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20 02  0  1  0  0
 18 21 01  0  1  0  0
 19 22  1  0  0  0  0
 20 23 01  0  1  0  0
 21 24 02  0  1  0  0
 22 25  1  0  0  0  0
 23 26 02  0  1  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 12 01  0  1  0  0
 13 15 01  0  1  0  0
 24 26 01  0  1  0  0
M  END

Dronedarone

₹ 0.00 0.00

Chemical Name - Dronedarone
Mol Weight - 556.765
Smiles - CCCCc1c(C(c(cc2)ccc2OCCCN(CCCC)CCCC)=O)c(cc(cc2)NS(C)(=O)=O)c2o1

Property Name	Property Value
Mol Name	Dronedarone
Molweight	556.765
Monoisotopic Mass	556.297093
Clogp	6.7266
Clogs	-8.42
H Acceptors	7
H Donors	1
Total Surface Area	449.56
Relative Psa	0.1796
Polar Surface Area	97.23
Druglikeness	0.70822
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecular Flexibility	0.60063
Molecular Complexity	0.89531
Fragments	1
Non H Atoms	39
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	17
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	19
Symmetric Atoms	7
Amides	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CCCCc1c(C(c(cc2)ccc2OCCCN(CCCC)CCCC)=O)c(cc(cc2)NS(C)(=O)=O)c2o1
InChIKey
InChI	C31H44N2O5S

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Dronedarone