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Compound 146
  CheckMol                        TMF02:r0:m0
MF=C18H24I3N3O9 MW=807.12
 33 33  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4925   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.2269   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.2269   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5704   -1.4688   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -3.7194   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.7194   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -2.2150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -4.4656   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4538   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6533   -4.4538   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.0474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.2032   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -1.4569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -3.7075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    0.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -5.9463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -1.4451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -4.4538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.3216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -6.6806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -6.6806   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859   -2.1795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -8.1731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977   -3.6720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -1.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -8.9075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2155   -2.1558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -8.1494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993  -10.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904  -11.1463   -0.0000 O   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  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12 02  0  1  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 12 01  0  1  0  0
M  END

Ioversol

₹ 0.00 0.00

Chemical Name - Ioversol
Mol Weight - 807.101
Smiles - OCCN(C(CO)=O)c(c(I)c(C(NCC(CO)O)=O)c(I)c1C(NCC(CO)O)=O)c1I

Property Name	Property Value
Mol Name	Ioversol
Molweight	807.101
Monoisotopic Mass	806.864676
Clogp	-1.8211
Clogs	-3.606
H Acceptors	12
H Donors	8
Total Surface Area	397.99
Relative Psa	0.3623
Polar Surface Area	199.89
Druglikeness	5.7441
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.45455
Molecular Flexibility	0.63182
Molecular Complexity	0.91853
Fragments	1
Non H Atoms	33
Non Ch Atoms	15
Electronegative Atoms	15
Stereo Centers	2
Rotatable Bonds	12
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	15
Symmetric Atoms	11
Amides	3
Smiles	OCCN(C(CO)=O)c(c(I)c(C(NCC(CO)O)=O)c(I)c1C(NCC(CO)O)=O)c1I
InChIKey	InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
InChI	AMDBBAQNWSUWGN-UHFFFAOYSA-N

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Ioversol