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Compound 379
  CheckMol                        TMF02:r0:m0
MF=C20H17N2Na3O10S3 MW=610.51
 38 38  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.1423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    1.1720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.9791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.9495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.0830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -1.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -3.3677   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.8308   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.8336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.7209   -4.8364   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.2161   -1.7803   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -3.7830   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8632   -5.7858   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6106   -1.2462   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2578   -5.2518   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5814   -7.2545   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    0.2522   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.7529   -2.1957   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.0501   -7.5068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -6.9727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -8.7233   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.7863   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.6908    1.2313   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.1475   -1.6616   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3997   -0.1632   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.5095    2.2847   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.9430    2.7297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.7942    0.3709   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    3.2638   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.2601    1.7951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2986   -1.0236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    0.9050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934  -10.2068   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.9542    2.2550   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    1.0682   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  1  0  0
  5  7  2  0  1  0  0
  6  8  2  0  0  0  0
  6  9  1  0  1  0  0
  7 10  1  0  1  0  0
  9 11  2  0  0  0  0
  9 12  1  0  1  0  0
 10 13 01  0  1  0  0
 11 14  1  0  0  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 14 17  1  0  0  0  0
 15 18 02  0  1  0  0
 16 19  1  0  0  0  0
 17 20 01  0  1  0  0
 17 21 02  0  1  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25 01  0  2  0  0
 20 26 02  0  1  0  0
 21 27 01  0  1  0  0
 25 28 01  0  1  0  0
 25 29 02  0  1  0  0
 26 30 01  0  1  0  0
 28 31  1  0  0  0  0
 29 32 01  0  1  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 10 12 02  0  2  0  0
 16 18 01  0  1  0  0
 27 28 02  0  1  0  0
 30 32 02  0  1  0  0
M  CHG  1   4  -1
M  CHG  1  24  -1
M  CHG  1  35  -1
M  CHG  1  36   1
M  CHG  1  37   1
M  CHG  1  38   1
M  END

Amaranth

₹ 0.00 0.00

Chemical Name - Amaranth
Mol Weight - 535.509
Smiles - [O-]S(c(cc1)cc(C=C(C2=O)S([O-])(=O)=O)c1/C2=NNc(c1ccccc11)ccc1S([O-])(=O)=O)(=O)=O.[Na+].[Na+].[Na+]

Property Name	Property Value
Mol Name	Amaranth
Molweight	535.509
Monoisotopic Mass	534.957583
Clogp	-4.4759
Clogs	-2.217
H Acceptors	12
H Donors	1
Total Surface Area	339.34
Relative Psa	0.48503
Polar Surface Area	238.2
Druglikeness	-7.176
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.42857
Molecular Flexibility	0.33116
Molecular Complexity	0.9385
Fragments	4
Non H Atoms	35
Non Ch Atoms	15
Electronegative Atoms	15
Rotatable Bonds	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	6
Symmetric Atoms	3
Acidic Oxygens	3
Smiles	[O-]S(c(cc1)cc(C=C(C2=O)S([O-])(=O)=O)c1/C2=NNc(c1ccccc11)ccc1S([O-])(=O)=O)(=O)=O.[Na+].[Na+].[Na+]
InChIKey	InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChI	VOBHRQFELWTZFS-UHFFFAOYSA-K

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Amaranth