
 CHEMBL271881

 49 51  0  0  0  0  0  0  0  0999 V2000
   10.9539    7.3109   -4.9709 C   0  0  0  0  0
   10.5943    6.1756   -4.0307 C   0  0  0  0  0
    9.9198    5.1679   -4.7845 O   0  0  0  0  0
    9.8250    3.9255   -4.2212 C   0  0  0  0  0
    9.2674    2.9448   -5.0421 C   0  0  0  0  0
    9.1748    1.6188   -4.6058 C   0  0  0  0  0
    9.6383    1.2414   -3.3422 C   0  0  0  0  0
   10.1578    2.2437   -2.5139 C   0  0  0  0  0
   10.2450    3.5737   -2.9433 C   0  0  0  0  0
    9.6420   -0.1215   -2.9921 N   0  0  0  0  0
   10.4301   -0.8437   -2.0683 C   0  0  0  0  0
   11.7218   -0.4057   -1.7569 C   0  0  0  0  0
   12.4992   -1.0446   -0.7865 C   0  0  0  0  0
   12.0088   -2.1418   -0.0658 C   0  0  0  0  0
   10.7257   -2.6360   -0.4237 C   0  0  0  0  0
    9.9514   -2.0035   -1.4168 C   0  0  0  0  0
    8.6310   -2.5775   -1.7959 C   0  0  0  0  0
    7.9251   -2.0386   -2.6442 O   0  0  0  0  0
    8.1681   -3.8314   -1.1774 C   0  0  0  0  0
    6.9697   -4.4212   -1.6046 C   0  0  0  0  0
    6.5247   -5.6079   -1.0206 C   0  0  0  0  0
    7.2708   -6.2091   -0.0092 C   0  0  0  0  0
    8.4616   -5.6199    0.4199 C   0  0  0  0  0
    8.9100   -4.4284   -0.1686 C   0  0  0  0  0
   10.1518   -3.8002    0.3087 C   0  0  0  0  0
   10.6673   -4.2280    1.3393 O   0  0  0  0  0
   12.8468   -2.8819    0.7911 N   0  0  0  0  0
   14.0863   -0.2992   -0.4371 S   0  0  0  0  0
   15.0065   -0.8484   -1.4109 O   0  0  0  0  0
   13.8770    1.1500   -0.5284 O   0  0  0  0  0
   14.3969   -0.5953    0.9659 O   0  0  0  0  0
   15.0512    1.5590    1.3025 Na  0  0  0  0  0
   11.4309    8.1306   -4.4251 H   0  0  0  0  0
   10.0672    7.6918   -5.4857 H   0  0  0  0  0
   11.6465    6.9576   -5.7441 H   0  0  0  0  0
    9.9278    6.5420   -3.2414 H   0  0  0  0  0
   11.5239    5.7987   -3.5893 H   0  0  0  0  0
    8.9232    3.2076   -6.0390 H   0  0  0  0  0
    8.7667    0.8681   -5.2828 H   0  0  0  0  0
   10.5012    2.0055   -1.5125 H   0  0  0  0  0
   10.6589    4.2981   -2.2509 H   0  0  0  0  0
    8.7979   -0.6239   -3.2900 H   0  0  0  0  0
   12.1541    0.4345   -2.2986 H   0  0  0  0  0
    6.3781   -3.9585   -2.3930 H   0  0  0  0  0
    5.5943   -6.0629   -1.3542 H   0  0  0  0  0
    6.9267   -7.1330    0.4485 H   0  0  0  0  0
    9.0374   -6.0925    1.2144 H   0  0  0  0  0
   13.5789   -2.3230    1.2424 H   0  0  0  0  0
   12.3347   -3.4783    1.4496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
M  CHG  2  31  -1  32   1
M  END

>  <Chemical Name>
CHEMBL271881

>  <PubChem CID>
44456081

>  <Formula>
C22H17N2NaO6S

>  <Molecular Weight>
460.436000

>  <IUPAC Name>
sodium;1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H18N2O6S.Na/c1-2-30-13-9-7-12(8-10-13)24-16-11-17(31(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
KSXJPHJLAQLPKH-UHFFFAOYSA-M

