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Compound 102
  CheckMol                        TMF02:r0:m0
MF=C26H28Cl2N4O4 MW=531.44
 36 40  0  5  1               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.2768   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.6246   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.2059   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9813    3.9014   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3359    2.7192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    2.4827   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4945    3.8305   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7901    3.0384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    4.0314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817    2.4118   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    4.5398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    5.1546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1537   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.2206    5.2964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.2650   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.0738    0.1655   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.5092    4.5634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -2.1399   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.2532   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7979    5.3201   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7861    6.8333   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.0865    4.5871   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.0747    7.6018   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.3752    5.3555   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.3633    6.8688   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.6520    7.6373   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402    9.1505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406    6.9043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    9.9072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293    7.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2174    9.1742   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5061    9.9308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4943   11.4441   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7947    9.1978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  1  0  0
  6 10  1  0  1  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  1  0  0
 10 14  1  0  1  0  0
 11 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17 01  0  1  0  0
 15 18 01  0  1  0  0
 16 19  1  0  0  0  0
 17 20 02  0  1  0  0
 18 21 02  0  1  0  0
 19 22  1  0  0  0  0
 22 23 02  0  1  0  0
 22 24 01  0  1  0  0
 23 25 01  0  1  0  0
 24 26 02  0  1  0  0
 25 27 02  0  1  0  0
 27 28  1  0  0  0  0
 28 29  1  0  1  0  0
 28 30  1  0  1  0  0
 29 31  1  0  1  0  0
 30 32  1  0  1  0  0
 31 33  1  0  1  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  7  8 01  0  1  0  0
 13 14  1  0  1  0  0
 20 21 01  0  1  0  0
 26 27 01  0  1  0  0
 32 33  1  0  1  0  0
M  END

Ketoconazole

₹ 0.00 0.00

Chemical Name - Ketoconazole
Mol Weight - 531.438
Smiles - CC(N(CC1)CCN1c(cc1)ccc1OC[C@@H]1O[C@@](Cn2cncc2)(c(ccc(Cl)c2)c2Cl)OC1)=O

Property Name	Property Value
Mol Name	Ketoconazole
Molweight	531.438
Monoisotopic Mass	530.14876
Clogp	3.3639
Clogs	-2.995
H Acceptors	8
Total Surface Area	384.42
Relative Psa	0.17684
Polar Surface Area	69.06
Druglikeness	8.14
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.55556
Molecular Flexibility	0.45696
Molecular Complexity	0.87083
Fragments	1
Non H Atoms	36
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	2
Rotatable Bonds	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3 Atoms	13
Symmetric Atoms	4
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	CC(N(CC1)CCN1c(cc1)ccc1OC[C@@H]1O[C@@](Cn2cncc2)(c(ccc(Cl)c2)c2Cl)OC1)=O
InChIKey
InChI	C26H28N4O4Cl2

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Ketoconazole