
 CHEMBL524284

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.0124   -0.6663    1.5403 C   0  0  0  0  0
    3.9095   -2.0419    1.7472 C   0  0  0  0  0
    2.6680   -2.6712    1.6450 C   0  0  0  0  0
    1.5288   -1.9233    1.3209 C   0  0  0  0  0
    1.6326   -0.5554    1.1066 C   0  0  0  0  0
    2.8751    0.0799    1.2241 C   0  0  0  0  0
    0.4319    0.2223    0.7617 C   0  0  0  0  0
    0.4634    1.4489    0.8143 O   0  0  0  0  0
   -0.7989   -0.4865    0.3289 C   0  0  0  0  0
   -0.9050   -1.8752    0.5515 C   0  0  0  0  0
    0.2141   -2.5797    1.2384 C   0  0  0  0  0
    0.0752   -3.6794    1.7650 O   0  0  0  0  0
   -2.0576   -2.5908    0.1562 C   0  0  0  0  0
   -3.0436   -1.8747   -0.5395 C   0  0  0  0  0
   -2.9243   -0.4977   -0.7854 C   0  0  0  0  0
   -1.8369    0.2335   -0.3089 C   0  0  0  0  0
   -1.7124    1.6239   -0.6052 N   0  0  0  0  0
   -2.7391    2.5773   -0.8552 C   0  0  0  0  0
   -2.4770    3.7263   -1.6368 C   0  0  0  0  0
   -3.4887    4.6754   -1.8645 C   0  0  0  0  0
   -4.7558    4.4911   -1.3212 C   0  0  0  0  0
   -5.0217    3.3836   -0.5254 C   0  0  0  0  0
   -4.0146    2.4461   -0.2785 C   0  0  0  0  0
   -5.9964    5.6414   -1.6322 Cl  0  0  0  0  0
   -1.1619    4.0039   -2.2834 C   0  0  0  0  0
   -0.8167    5.1289   -2.6138 O   0  0  0  0  0
   -0.4110    2.9114   -2.5297 O   0  0  0  0  0
   -4.6188   -2.6247   -1.0546 S   0  0  0  0  0
   -4.6984   -3.8417   -0.2467 O   0  0  0  0  0
   -5.5816   -1.5865   -0.6902 O   0  0  0  0  0
   -4.4047   -2.8148   -2.4834 O   0  0  0  0  0
   -2.0784   -4.0001    0.2151 N   0  0  0  0  0
    4.9785   -0.1741    1.6243 H   0  0  0  0  0
    4.7942   -2.6254    1.9914 H   0  0  0  0  0
    2.5889   -3.7439    1.8137 H   0  0  0  0  0
    2.9617    1.1531    1.0640 H   0  0  0  0  0
   -3.7164   -0.0217   -1.3615 H   0  0  0  0  0
   -0.9906    2.0390    0.0132 H   0  0  0  0  0
   -3.2858    5.5483   -2.4816 H   0  0  0  0  0
   -6.0092    3.2314   -0.0956 H   0  0  0  0  0
   -4.2549    1.6009    0.3653 H   0  0  0  0  0
   -0.8228    2.0843   -2.1912 H   0  0  0  0  0
   -1.5530   -4.3801    1.0043 H   0  0  0  0  0
   -3.0520   -4.3553    0.1837 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 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 32 43  1  0  0  0
 32 44  1  0  0  0
M  CHG  1  31  -1
M  END

>  <Chemical Name>
CHEMBL524284

>  <PubChem CID>
59448155

>  <Formula>
C21H12ClN2O7S-

>  <Molecular Weight>
471.844000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C21H13ClN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)/p-1

>  <InChI Key>
AWDHCCPCIMVLNR-UHFFFAOYSA-M

