
 CHEMBL498038

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.8247    0.1187    0.1712 C   0  0  0  0  0
    3.7569   -1.2630   -0.0056 C   0  0  0  0  0
    2.5215   -1.9116    0.0367 C   0  0  0  0  0
    1.3494   -1.1721    0.2398 C   0  0  0  0  0
    1.4151    0.2036    0.4075 C   0  0  0  0  0
    2.6564    0.8531    0.3832 C   0  0  0  0  0
    0.1788    0.9783    0.6023 C   0  0  0  0  0
    0.2624    2.1483    0.9675 O   0  0  0  0  0
   -1.1347    0.3484    0.2921 C   0  0  0  0  0
   -1.1930   -1.0498    0.1038 C   0  0  0  0  0
    0.0468   -1.8522    0.2976 C   0  0  0  0  0
    0.0248   -3.0577    0.5270 O   0  0  0  0  0
   -2.4028   -1.6927   -0.2407 C   0  0  0  0  0
   -3.5086   -0.8671   -0.4871 C   0  0  0  0  0
   -3.4430    0.5254   -0.3153 C   0  0  0  0  0
   -2.2876    1.1569    0.1395 C   0  0  0  0  0
   -2.2458    2.5479    0.3962 N   0  0  0  0  0
   -3.2251    3.5282    0.6589 C   0  0  0  0  0
   -2.8365    4.8749    0.6086 C   0  0  0  0  0
   -3.7705    5.9019    0.7976 C   0  0  0  0  0
   -5.1225    5.5946    0.9734 C   0  0  0  0  0
   -5.5416    4.2672    0.9745 C   0  0  0  0  0
   -4.5774    3.2535    0.8952 C   0  0  0  0  0
   -6.8727    3.9433    1.2787 N   0  0  0  0  0
   -3.3683    7.3258    0.8298 C   0  0  0  0  0
   -4.1143    8.2860    0.7700 O   0  0  0  0  0
   -2.0432    7.4870    1.0001 O   0  0  0  0  0
   -5.1509   -1.5291   -0.9065 S   0  0  0  0  0
   -5.0764   -2.9259   -0.4754 O   0  0  0  0  0
   -6.0419   -0.6909   -0.1046 O   0  0  0  0  0
   -5.2071   -1.3075   -2.3455 O   0  0  0  0  0
   -2.4116   -3.0605   -0.5896 N   0  0  0  0  0
    4.7863    0.6255    0.1421 H   0  0  0  0  0
    4.6647   -1.8372   -0.1750 H   0  0  0  0  0
    2.4705   -2.9908   -0.0967 H   0  0  0  0  0
    2.7145    1.9313    0.5197 H   0  0  0  0  0
   -4.3296    1.0939   -0.5807 H   0  0  0  0  0
   -1.3069    2.8535    0.6782 H   0  0  0  0  0
   -1.7926    5.1215    0.4293 H   0  0  0  0  0
   -5.8452    6.3923    1.1242 H   0  0  0  0  0
   -4.9132    2.2303    1.0373 H   0  0  0  0  0
   -7.1175    2.9961    0.9845 H   0  0  0  0  0
   -7.5433    4.6211    0.9320 H   0  0  0  0  0
   -1.9355    8.4576    1.0680 H   0  0  0  0  0
   -1.7388   -3.6139   -0.0563 H   0  0  0  0  0
   -3.3721   -3.4456   -0.5291 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  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 36  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 32  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 32 45  1  0  0  0
 32 46  1  0  0  0
M  CHG  1  31  -1
M  END

>  <Chemical Name>
CHEMBL498038

>  <PubChem CID>
59448167

>  <Formula>
C21H14N3O7S-

>  <Molecular Weight>
452.417000

>  <IUPAC Name>
1-amino-4-(3-amino-5-carboxyanilino)-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC(=C4)N)C(=O)O)S(=O)(=O)[O-])N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC(=C4)N)C(=O)O)S(=O)(=O)[O-])N

>  <InChI Std. ID>
InChI=1S/C21H15N3O7S/c22-10-5-9(21(27)28)6-11(7-10)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)12-3-1-2-4-13(12)20(17)26/h1-8,24H,22-23H2,(H,27,28)(H,29,30,31)/p-1

>  <InChI Key>
ADIFFDVVLPNKRZ-UHFFFAOYSA-M

