
 CHEMBL404450

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.7732    5.4456    0.1069 C   0  0  0  0  0
    7.4274    4.0136   -0.1673 C   0  0  0  0  0
    6.5066    3.6901   -1.1678 C   0  0  0  0  0
    6.2101    2.3522   -1.4521 C   0  0  0  0  0
    6.8199    1.3059   -0.7463 C   0  0  0  0  0
    7.7276    1.6426    0.2621 C   0  0  0  0  0
    8.0292    2.9784    0.5515 C   0  0  0  0  0
    6.5537   -0.0169   -1.1406 N   0  0  0  0  0
    7.2916   -1.2170   -1.0381 C   0  0  0  0  0
    8.6742   -1.2028   -0.8502 C   0  0  0  0  0
    9.4021   -2.3867   -0.6461 C   0  0  0  0  0
    8.7855   -3.6451   -0.6927 C   0  0  0  0  0
    7.3904   -3.6700   -0.9226 C   0  0  0  0  0
    6.6531   -2.4782   -1.0828 C   0  0  0  0  0
    5.1790   -2.5599   -1.2772 C   0  0  0  0  0
    4.5217   -1.5889   -1.6398 O   0  0  0  0  0
    4.4851   -3.8333   -1.0185 C   0  0  0  0  0
    3.0875   -3.8668   -0.9226 C   0  0  0  0  0
    2.4316   -5.0764   -0.6840 C   0  0  0  0  0
    3.1668   -6.2538   -0.5516 C   0  0  0  0  0
    4.5577   -6.2216   -0.6587 C   0  0  0  0  0
    5.2156   -5.0057   -0.8869 C   0  0  0  0  0
    6.6799   -4.9754   -1.0176 C   0  0  0  0  0
    7.2687   -6.0310   -1.2336 O   0  0  0  0  0
    9.4511   -4.8156   -0.2698 N   0  0  0  0  0
   11.1917   -2.1666   -0.4053 S   0  0  0  0  0
   11.5517   -1.3246   -1.5430 O   0  0  0  0  0
   11.2398   -1.5192    0.9019 O   0  0  0  0  0
   11.7287   -3.5264   -0.4597 O   0  0  0  0  0
    8.2014    5.9072   -0.7889 H   0  0  0  0  0
    8.5093    5.5344    0.9128 H   0  0  0  0  0
    6.8786    6.0007    0.4060 H   0  0  0  0  0
    6.0295    4.4746   -1.7492 H   0  0  0  0  0
    5.5154    2.1270   -2.2573 H   0  0  0  0  0
    8.2134    0.8692    0.8526 H   0  0  0  0  0
    8.7537    3.1910    1.3345 H   0  0  0  0  0
    5.6084   -0.1594   -1.5079 H   0  0  0  0  0
    9.2308   -0.2673   -0.8633 H   0  0  0  0  0
    2.5085   -2.9517   -1.0303 H   0  0  0  0  0
    1.3474   -5.0994   -0.6038 H   0  0  0  0  0
    2.6595   -7.1979   -0.3678 H   0  0  0  0  0
    5.1299   -7.1428   -0.5617 H   0  0  0  0  0
   10.4790   -4.7123   -0.3651 H   0  0  0  0  0
    9.0983   -5.6618   -0.7194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
M  CHG  1  29  -1
M  END

>  <Chemical Name>
CHEMBL404450

>  <PubChem CID>
3362671

>  <Formula>
C21H15N2O5S-

>  <Molecular Weight>
407.420000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CC1=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/C21H16N2O5S/c1-11-6-8-12(9-7-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1

>  <InChI Key>
BSXYUOSITLGJAD-UHFFFAOYSA-M

