
 CHEMBL496030

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.5035    0.8829    0.6636 C   0  0  0  0  0
    3.6612   -0.4810    0.9056 C   0  0  0  0  0
    2.5471   -1.3216    0.9053 C   0  0  0  0  0
    1.2728   -0.7986    0.6478 C   0  0  0  0  0
    1.1156    0.5575    0.4015 C   0  0  0  0  0
    2.2325    1.4046    0.4164 C   0  0  0  0  0
   -0.2217    1.1058    0.1231 C   0  0  0  0  0
   -0.3623    2.3258    0.0846 O   0  0  0  0  0
   -1.3540    0.1796   -0.1564 C   0  0  0  0  0
   -1.1792   -1.2034    0.0622 C   0  0  0  0  0
    0.0977   -1.6824    0.6613 C   0  0  0  0  0
    0.2011   -2.7815    1.1984 O   0  0  0  0  0
   -2.1977   -2.1314   -0.2575 C   0  0  0  0  0
   -3.3699   -1.6187   -0.8320 C   0  0  0  0  0
   -3.5524   -0.2399   -1.0287 C   0  0  0  0  0
   -2.5682    0.6854   -0.6787 C   0  0  0  0  0
   -2.7557    2.0684   -0.9035 N   0  0  0  0  0
   -3.9096    2.8661   -1.0178 C   0  0  0  0  0
   -3.8112    4.0762   -1.7228 C   0  0  0  0  0
   -4.9303    4.8881   -1.9249 C   0  0  0  0  0
   -6.1610    4.4924   -1.4218 C   0  0  0  0  0
   -6.2867    3.3040   -0.7129 C   0  0  0  0  0
   -5.1621    2.4954   -0.5160 C   0  0  0  0  0
   -7.2371    5.2987   -1.6495 O   0  0  0  0  0
   -4.7953   -2.6638   -1.2647 S   0  0  0  0  0
   -5.9048   -1.9331   -0.6554 O   0  0  0  0  0
   -4.7518   -2.6477   -2.7211 O   0  0  0  0  0
   -4.4940   -3.9484   -0.6325 O   0  0  0  0  0
   -1.9196   -3.5157   -0.2551 N   0  0  0  0  0
    4.3691    1.5410    0.6662 H   0  0  0  0  0
    4.6497   -0.8916    1.0964 H   0  0  0  0  0
    2.6720   -2.3857    1.0994 H   0  0  0  0  0
    2.1154    2.4703    0.2291 H   0  0  0  0  0
   -4.4778    0.0804   -1.5041 H   0  0  0  0  0
   -1.9260    2.6229   -0.6655 H   0  0  0  0  0
   -2.8562    4.3787   -2.1450 H   0  0  0  0  0
   -4.8412    5.8120   -2.4871 H   0  0  0  0  0
   -7.2403    2.9792   -0.3091 H   0  0  0  0  0
   -5.2826    1.5769    0.0537 H   0  0  0  0  0
   -8.0278    4.8287   -1.3362 H   0  0  0  0  0
   -1.2822   -3.7959    0.4919 H   0  0  0  0  0
   -2.7976   -4.0680   -0.2554 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  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 33  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 29  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 29 41  1  0  0  0
 29 42  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL496030

>  <PubChem CID>
59448191

>  <Formula>
C20H13N2O6S-

>  <Molecular Weight>
409.392000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)/p-1

>  <InChI Key>
KFBGXLCLNATBFL-UHFFFAOYSA-M

