
 Azure KX

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.5417    0.1210    5.5206 C   0  0  0  0  0
    4.1654   -0.8704    6.4333 C   0  0  0  0  0
    3.0131   -1.6296    6.2165 C   0  0  0  0  0
    2.2257   -1.3744    5.0931 C   0  0  0  0  0
    2.5962   -0.3663    4.1982 C   0  0  0  0  0
    3.7618    0.3736    4.3909 C   0  0  0  0  0
    1.7104   -0.1018    3.0550 C   0  0  0  0  0
    2.1039    0.2341    1.9356 O   0  0  0  0  0
    0.2834   -0.4397    3.2112 C   0  0  0  0  0
    0.0776   -1.7087    3.7638 C   0  0  0  0  0
    1.0258   -2.1963    4.8015 C   0  0  0  0  0
    0.8364   -3.2504    5.3937 O   0  0  0  0  0
   -0.9251   -2.5141    3.2132 C   0  0  0  0  0
   -1.6641   -1.9567    2.1558 C   0  0  0  0  0
   -1.8502   -0.5696    2.1415 C   0  0  0  0  0
   -0.7413    0.2127    2.4872 C   0  0  0  0  0
   -0.6245    1.4280    1.7551 N   0  0  0  0  0
    0.2056    2.5598    1.9440 C   0  0  0  0  0
    0.3061    3.4591    0.8658 C   0  0  0  0  0
    1.1430    4.5838    0.9021 C   0  0  0  0  0
    1.9237    4.7479    2.0583 C   0  0  0  0  0
    1.7927    3.9001    3.1641 C   0  0  0  0  0
    0.9060    2.8301    3.1158 C   0  0  0  0  0
    3.1456    6.0830    2.1351 S   0  0  0  0  0
    3.6019    6.0472    3.5183 O   0  0  0  0  0
    4.1031    5.6196    1.1347 O   0  0  0  0  0
    2.3319    7.2280    1.7399 O   0  0  0  0  0
    1.2336    5.4663   -0.1846 N   0  0  0  0  0
    0.9673    5.3450   -1.5409 C   0  0  0  0  0
    0.6956    4.1488   -2.0625 N   0  0  0  0  0
    0.4863    4.1620   -3.3737 C   0  0  0  0  0
    0.5000    5.1862   -4.1987 N   0  0  0  0  0
    0.7791    6.3053   -3.5568 C   0  0  0  0  0
    1.0193    6.4559   -2.2618 N   0  0  0  0  0
    0.8041    7.7260   -4.5030 Cl  0  0  0  0  0
    0.1563    2.6293   -4.0586 Cl  0  0  0  0  0
   -0.7439   -2.3120    0.4498 S   0  0  0  0  0
   -0.9563   -1.0823   -0.3363 O   0  0  0  0  0
    0.6801   -2.2128    0.7932 O   0  0  0  0  0
   -1.2899   -3.5511   -0.0324 O   0  0  0  0  0
   -1.4436   -3.6254    3.9004 N   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    5.4446    0.7042    5.6984 H   0  0  0  0  0
    4.7775   -1.0541    7.3150 H   0  0  0  0  0
    2.7363   -2.4102    6.9230 H   0  0  0  0  0
    4.0598    1.1552    3.6949 H   0  0  0  0  0
   -2.6025   -0.1815    1.4506 H   0  0  0  0  0
   -1.5719    1.8051    1.5806 H   0  0  0  0  0
   -0.3222    3.3071   -0.0078 H   0  0  0  0  0
    2.3827    4.0839    4.0610 H   0  0  0  0  0
    0.7884    2.2342    4.0141 H   0  0  0  0  0
    1.6061    6.3952    0.0545 H   0  0  0  0  0
   -0.7619   -4.0623    4.5333 H   0  0  0  0  0
   -1.9124   -4.3133    3.3136 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3  4  2  0  0  0
  3 46  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 37 40  1  0  0  0
 37 39  2  0  0  0
 37 38  2  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
M  CHG  4  27  -1  40  -1  42   1  43   1
M  END

>  <Chemical Name>
Azure KX

>  <PubChem CID>
78253

>  <Formula>
C23H12Cl2N6Na2O8S2

>  <Molecular Weight>
681.383000

>  <IUPAC Name>
disodium;1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C23H14Cl2N6O8S2.2Na/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2

>  <InChI Key>
DHHMYWVFMSHEIP-UHFFFAOYSA-L

