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Compound 110
  CheckMol                        TMF02:r0:m0
MF=C37H42F2N8O4 MW=700.79
 51 57  0  7  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9517   -2.3851   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.3042   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8315    1.1044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -3.3133   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5365   -2.7610   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.2350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    2.5378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -4.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0991    5.1461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    2.6788   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8577    3.7832   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9921    6.3680   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.4842    6.2270   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3929    7.7427   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3771    7.4490   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2858    8.9646   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7779    8.8236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.6709   10.0455   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    9.9045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   11.4202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0559   11.1264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646   12.6421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4567   12.5011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3497   13.7230   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.8418   13.5820   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.7505   15.0976   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.7347   14.8039   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.6434   16.3196   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.1355   16.1786   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -14.0285   17.4005   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -13.5820   18.8339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -15.5324   17.4122   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.1721   19.3038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8039   19.7268   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -16.0023   18.8456   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -14.8157   21.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1198   21.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5350   21.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4240   21.2424   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1316   23.4865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2544   21.2424   -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  1  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
 14 16  1  1  0  0  0
 15 17 01  0  1  0  0
 15 18 01  0  1  0  0
 16 19  1  0  0  0  0
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 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 02  0  1  0  0
 34 36 01  0  1  0  0
 35 37 01  0  1  0  0
 36 38 02  0  1  0  0
 37 39 02  0  1  0  0
 39 40  1  0  0  0  0
 40 41 01  0  1  0  0
 40 42 01  0  1  0  0
 41 43  2  0  0  0  0
 41 44 01  0  1  0  0
 42 45 02  0  1  0  0
 46 44  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  1  0  0  0
 47 50  1  0  0  0  0
 48 51  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
 38 39 01  0  1  0  0
 44 45 01  0  1  0  0
M  END

Posaconazole

₹ 0.00 0.00

Chemical Name - Posaconazole
Mol Weight - 700.788
Smiles - CC[C@@H]([C@H](C)O)N(C1=O)N=CN1c(cc1)ccc1N(CC1)CCN1c(cc1)ccc1OC[C@@H](C1)CO[C@@]1(Cn1ncnc1)c(ccc(F)c1)c1F

Property Name	Property Value
Mol Name	Posaconazole
Molweight	700.788
Monoisotopic Mass	700.329708
Clogp	4.2308
Clogs	-7.42
H Acceptors	12
H Donors	1
Total Surface Area	517.79
Relative Psa	0.1944
Polar Surface Area	111.79
Druglikeness	5.895
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.54902
Molecular Flexibility	0.40989
Molecular Complexity	0.9583
Fragments	1
Non H Atoms	51
Non Ch Atoms	14
Electronegative Atoms	14
Stereo Centers	4
Rotatable Bonds	12
Rings Closures	7
Small Rings	7
Aromatic Rings	4
Aromatic Atoms	23
Sp3 Atoms	18
Symmetric Atoms	6
Amides	1
Amines	2
Aromatic Amines	2
Aromatic Nitrogens	3
Smiles	CC[C@@H]([C@H](C)O)N(C1=O)N=CN1c(cc1)ccc1N(CC1)CCN1c(cc1)ccc1OC[C@@H](C1)CO[C@@]1(Cn1ncnc1)c(ccc(F)c1)c1F
InChIKey
InChI	C37H42N8O4F2

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Posaconazole