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Compound 92
  CheckMol                        TMF02:r0:m0
MF=C27H38N2O4 MW=454.61
 33 34  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.7691   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2898    0.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3253    2.2837   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.4554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    0.8046   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.0410   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.2009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    2.3192   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.5556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    3.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    5.3247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    5.3129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    3.0647   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    4.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    6.8393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    5.3366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    4.6029   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    5.3602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    3.1120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    4.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    5.3839   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6676    4.6384   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3660    6.8985   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.9574    5.3957   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6558    7.6558   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.2472    4.6503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456    6.9103   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.5369    5.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353    7.6676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    6.9222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4 02  0  1  0  0
  2  5 01  0  1  0  0
  4  6  1  0  0  0  0
  4  7 01  0  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  3  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25 02  0  1  0  0
 24 26 01  0  1  0  0
 25 27 01  0  1  0  0
 26 28 02  0  1  0  0
 27 29  1  0  0  0  0
 27 30 02  0  1  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 10 01  0  1  0  0
 28 30 01  0  1  0  0
M  END

Verapamil

₹ 0.00 0.00

Chemical Name - Verapamil
Mol Weight - 454.609
Smiles - CC(C)C(CCCN(C)CCc(cc1)cc(OC)c1OC)(c(cc1)cc(OC)c1OC)C#N

Property Name	Property Value
Mol Name	Verapamil
Molweight	454.609
Monoisotopic Mass	454.283158
Clogp	4.9303
Clogs	-4.524
H Acceptors	6
Total Surface Area	382.56
Relative Psa	0.14928
Polar Surface Area	63.95
Druglikeness	-2.2645
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57576
Molecular Flexibility	0.65132
Molecular Complexity	0.79977
Fragments	1
Non H Atoms	33
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	13
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	19
Symmetric Atoms	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CC(C)C(CCCN(C)CCc(cc1)cc(OC)c1OC)(c(cc1)cc(OC)c1OC)C#N
InChIKey
InChI	C27H38N2O4

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Verapamil