Compound 377
  CheckMol                        TMF02:r0:m0
MF=C22H23N3O9 MW=473.44
 34 33  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -0.4984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.9681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.4856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -2.9266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -2.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.0128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -4.3963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -2.4026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -1.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.9809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -3.4506   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7350   -0.9968   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.2462   -3.9490   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.6775   -4.4091   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4666    0.4984   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.1408   -1.4953   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4890   -5.4187   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.9203   -5.8788   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6041    1.4825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.2782   -0.5112   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3261   -6.3772   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.8948   -5.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0099    0.9841   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.3357    2.9777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -7.8469   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -4.9331   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1377   -7.3868   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473    1.9681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    3.5017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    3.9618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    4.3963   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -8.1792   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8822   -1.9426   -0.0000 N   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  1  0  0  0  0
  3  6  2  0  1  0  0
  4  7  2  0  1  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  1  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14 02  0  1  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 13 17 01  0  1  0  0
 14 18 01  0  1  0  0
 15 19 02  0  1  0  0
 16 20 01  0  1  0  0
 17 21 02  0  1  0  0
 18 22 02  0  1  0  0
 18 23  1  0  0  0  0
 20 24 02  0  1  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
  7 10  1  0  1  0  0
 19 22 01  0  1  0  0
 21 24 01  0  1  0  0
M  END

2D Structure

Aluminon

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Chemical Name - Aluminon
Mol Weight - 422.344
Smiles - OC(c(cc(cc1)C(c(cc2)cc(C(O)=O)c2O)=C(C=C2)C=C(C(O)=O)C2=O)c1O)=O.N.N.N

Property Name	Property Value
Mol Name	Aluminon
Molweight	422.344
Monoisotopic Mass	422.063785
Clogp	0.5314
Clogs	-2.978
H Acceptors	9
H Donors	5
Total Surface Area	296.4
Relative Psa	0.39696
Polar Surface Area	169.43
Druglikeness	0.59923
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.35484
Molecular Flexibility	0.41451
Molecular Complexity	0.87896
Fragments	4
Non H Atoms	31
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	5
Symmetric Atoms	10
Acidic Oxygens	3
Smiles	OC(c(cc(cc1)C(c(cc2)cc(C(O)=O)c2O)=C(C=C2)C=C(C(O)=O)C2=O)c1O)=O.N.N.N
InChIKey	InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
InChI	AIPNSHNRCQOTRI-UHFFFAOYSA-N

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1 — Aluminon | 2 — Aluminon