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Compound 378
  CheckMol                        TMF02:r0:m0
MF=C22H20O13 MW=492.39
 35 38  0  7  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -2.2235   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.2353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.4547   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2655   -3.7137   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3365   -3.7255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.4784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5547    0.0591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -2.1880   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -4.4470   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6493   -4.4707   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9503   -2.2235   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.0355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -3.6782   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1448   -1.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -5.9490   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -5.9372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -3.7137   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.4666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -4.4115   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -2.1525   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -4.4588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5759   -2.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    0.0473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231   -1.3838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.8516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.8634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113    0.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123   -2.1171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.3773   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0004    0.8989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.3483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5 02  0  1  0  0
  3  6 01  0  2  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  5  9  1  0  0  0  0
  5 10 01  0  1  0  0
  6 11  1  0  1  0  0
  6 12 02  0  1  0  0
  7 13 01  0  1  0  0
  8 14 02  0  1  0  0
  8 15  1  0  0  0  0
 10 16 02  0  1  0  0
 17 10  1  6  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20 02  0  1  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  1  0  0
 17 24  1  0  1  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  1  0  0
 24 29  1  6  0  0  0
 24 30  1  0  1  0  0
 28 31  1  0  1  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 32 35  1  0  0  0  0
  7 11  1  0  1  0  0
 12 16 01  0  1  0  0
 14 20 01  0  1  0  0
 30 31  1  0  1  0  0
M  END

Carmine

₹ 0.00 0.00

Chemical Name - Carmine
Mol Weight - 492.388
Smiles - Cc1c(C(O)=O)c(O)cc(C(c(c2c(c([C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@H]3O)c3O)O)c3O)=O)c1C2=O

Property Name	Property Value
Mol Name	Carmine
Molweight	492.388
Monoisotopic Mass	492.090395
Clogp	-0.9341
Clogs	-3.316
H Acceptors	13
H Donors	9
Total Surface Area	314.94
Relative Psa	0.53032
Polar Surface Area	242.51
Druglikeness	-3.0193
Mutagenic	low
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Shape Index	0.4
Molecular Flexibility	0.31471
Molecular Complexity	1.0313
Fragments	1
Non H Atoms	35
Non Ch Atoms	13
Electronegative Atoms	13
Stereo Centers	5
Rotatable Bonds	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	17
Acidic Oxygens	1
Smiles	Cc1c(C(O)=O)c(O)cc(C(c(c2c(c([C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@H]3O)c3O)O)c3O)=O)c1C2=O
InChIKey	InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14+,19-,20-,21-/m1/s1
InChI	DGQLVPJVXFOQEV-PLRRDXGLSA-N

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Carmine