
 CHEMBL271689

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.7103    7.0309   -2.9202 C   0  0  0  0  0
    1.0390    5.5978   -2.5896 C   0  0  0  0  0
    0.2082    4.8428   -2.0693 O   0  0  0  0  0
    2.4129    5.0939   -2.8580 C   0  0  0  0  0
    3.4873    5.9631   -3.0415 C   0  0  0  0  0
    4.7774    5.4497   -3.2074 C   0  0  0  0  0
    5.0263    4.0757   -3.1734 C   0  0  0  0  0
    3.9308    3.2132   -3.0318 C   0  0  0  0  0
    2.6346    3.7124   -2.8784 C   0  0  0  0  0
    6.3125    3.5195   -3.1584 N   0  0  0  0  0
    7.5348    3.9185   -2.5677 C   0  0  0  0  0
    7.6615    5.1122   -1.8646 C   0  0  0  0  0
    8.8647    5.4914   -1.2472 C   0  0  0  0  0
    9.9922    4.6613   -1.2568 C   0  0  0  0  0
    9.8634    3.4241   -1.9295 C   0  0  0  0  0
    8.6655    3.0675   -2.5877 C   0  0  0  0  0
    8.5633    1.7275   -3.2274 C   0  0  0  0  0
    7.6356    1.4458   -3.9828 O   0  0  0  0  0
    9.5396    0.6874   -2.8725 C   0  0  0  0  0
    9.2764   -0.6536   -3.1797 C   0  0  0  0  0
   10.1639   -1.6480   -2.7681 C   0  0  0  0  0
   11.3173   -1.3036   -2.0630 C   0  0  0  0  0
   11.5952    0.0370   -1.7878 C   0  0  0  0  0
   10.7007    1.0332   -2.1955 C   0  0  0  0  0
   10.9900    2.4500   -1.9220 C   0  0  0  0  0
   12.1517    2.7845   -1.7125 O   0  0  0  0  0
   11.0930    4.8970   -0.4135 N   0  0  0  0  0
    8.8455    7.1654   -0.5333 S   0  0  0  0  0
   10.1079    7.2675    0.1898 O   0  0  0  0  0
    8.7459    7.9837   -1.7396 O   0  0  0  0  0
    7.6402    7.1299    0.2945 O   0  0  0  0  0
   -0.6499    3.4718   -0.6994 Na  0  0  0  0  0
    1.2118    7.7040   -2.2201 H   0  0  0  0  0
   -0.3700    7.1808   -2.8325 H   0  0  0  0  0
    0.9978    7.2581   -3.9502 H   0  0  0  0  0
    3.3738    7.0439   -3.0307 H   0  0  0  0  0
    5.5924    6.1531   -3.3698 H   0  0  0  0  0
    4.0966    2.1378   -3.0023 H   0  0  0  0  0
    1.8173    3.0086   -2.7664 H   0  0  0  0  0
    6.3852    2.6121   -3.6314 H   0  0  0  0  0
    6.8297    5.7955   -1.7388 H   0  0  0  0  0
    8.3757   -0.9266   -3.7256 H   0  0  0  0  0
    9.9526   -2.6910   -2.9915 H   0  0  0  0  0
   12.0039   -2.0783   -1.7294 H   0  0  0  0  0
   12.5004    0.3037   -1.2448 H   0  0  0  0  0
   11.1540    5.8883   -0.1182 H   0  0  0  0  0
   11.9750    4.5230   -0.7663 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  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 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 46  1  0  0  0
 27 47  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>
CHEMBL271689

>  <PubChem CID>
44456044

>  <Formula>
C22H15N2NaO6S

>  <Molecular Weight>
458.420000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
CC(=O)C1=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/C22H16N2O6S.Na/c1-11(25)12-6-8-13(9-7-12)24-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27;/h2-10,24H,23H2,1H3,(H,28,29,30);/q;+1/p-1

>  <InChI Key>
ZEFFHAAJFSXHDB-UHFFFAOYSA-M

