
 CHEMBL256057

 41 44  0  0  0  0  0  0  0  0999 V2000
    4.9369    3.2559    1.4983 C   0  0  0  0  0
    5.4166    2.0812    2.0701 C   0  0  0  0  0
    5.0313    0.8383    1.5548 C   0  0  0  0  0
    4.1650    0.7457    0.4612 C   0  0  0  0  0
    3.6894    1.9428   -0.0984 C   0  0  0  0  0
    4.0673    3.1874    0.4147 C   0  0  0  0  0
    3.8021   -0.4651   -0.1540 N   0  0  0  0  0
    4.3655   -1.7604   -0.1753 C   0  0  0  0  0
    5.7011   -1.9820    0.1611 C   0  0  0  0  0
    6.2388   -3.2787    0.2292 C   0  0  0  0  0
    5.4810   -4.4076   -0.1142 C   0  0  0  0  0
    4.1378   -4.1886   -0.4978 C   0  0  0  0  0
    3.5845   -2.8915   -0.5170 C   0  0  0  0  0
    2.1506   -2.7229   -0.8846 C   0  0  0  0  0
    1.6702   -1.6164   -1.1169 O   0  0  0  0  0
    1.2768   -3.9061   -0.9622 C   0  0  0  0  0
   -0.1135   -3.7499   -1.0455 C   0  0  0  0  0
   -0.9400   -4.8721   -1.1278 C   0  0  0  0  0
   -0.3817   -6.1497   -1.1368 C   0  0  0  0  0
    1.0034   -6.3040   -1.0649 C   0  0  0  0  0
    1.8316   -5.1774   -0.9714 C   0  0  0  0  0
    3.2914   -5.3409   -0.9151 C   0  0  0  0  0
    3.7701   -6.4221   -1.2494 O   0  0  0  0  0
    5.9321   -5.7171    0.1578 N   0  0  0  0  0
    7.9918   -3.3710    0.7058 S   0  0  0  0  0
    7.9397   -2.9936    2.1145 O   0  0  0  0  0
    8.3617   -4.7602    0.4336 O   0  0  0  0  0
    8.6054   -2.3935   -0.1896 O   0  0  0  0  0
    5.2470    4.2188    1.8929 H   0  0  0  0  0
    6.1008    2.1204    2.9137 H   0  0  0  0  0
    5.4109   -0.0555    2.0437 H   0  0  0  0  0
    3.0292    1.9092   -0.9615 H   0  0  0  0  0
    3.6934    4.0980   -0.0438 H   0  0  0  0  0
    2.8892   -0.4274   -0.6176 H   0  0  0  0  0
    6.3716   -1.1513    0.3715 H   0  0  0  0  0
   -0.5547   -2.7550   -1.0444 H   0  0  0  0  0
   -2.0187   -4.7490   -1.1872 H   0  0  0  0  0
   -1.0215   -7.0265   -1.2035 H   0  0  0  0  0
    1.4383   -7.3025   -1.0793 H   0  0  0  0  0
    6.9683   -5.7520    0.1911 H   0  0  0  0  0
    5.5374   -6.4157   -0.4741 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL256057

>  <PubChem CID>
7072970

>  <Formula>
C20H13N2O5S-

>  <Molecular Weight>
393.393000

>  <IUPAC Name>
1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27)/p-1

>  <InChI Key>
OPBOOIFXQHPAPJ-UHFFFAOYSA-M

