
 CHEMBL404659

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6050    0.5582    0.6293 C   0  0  0  0  0
    3.7255   -0.8181    0.4339 C   0  0  0  0  0
    2.5845   -1.6216    0.4029 C   0  0  0  0  0
    1.3200   -1.0407    0.5445 C   0  0  0  0  0
    1.1976    0.3318    0.7161 C   0  0  0  0  0
    2.3424    1.1357    0.7762 C   0  0  0  0  0
   -0.1407    0.9337    0.8242 C   0  0  0  0  0
   -0.2524    2.0810    1.2491 O   0  0  0  0  0
   -1.3235    0.1504    0.3777 C   0  0  0  0  0
   -1.1991   -1.2464    0.2367 C   0  0  0  0  0
    0.1122   -1.8807    0.5430 C   0  0  0  0  0
    0.2247   -3.0713    0.8180 O   0  0  0  0  0
   -2.2866   -2.0377   -0.1916 C   0  0  0  0  0
   -3.4780   -1.3641   -0.5038 C   0  0  0  0  0
   -3.6043    0.0311   -0.3580 C   0  0  0  0  0
   -2.5351    0.8148    0.0703 C   0  0  0  0  0
   -2.6251    2.2241    0.1536 N   0  0  0  0  0
   -3.2761    3.2086   -0.6126 C   0  0  0  0  0
   -3.2118    4.5361   -0.1577 C   0  0  0  0  0
   -3.8504    5.5668   -0.8639 C   0  0  0  0  0
   -4.5849    5.2926   -2.0185 C   0  0  0  0  0
   -4.6693    3.9768   -2.4658 C   0  0  0  0  0
   -4.0196    2.9477   -1.7684 C   0  0  0  0  0
   -3.7310    6.9487   -0.3867 N   0  0  0  0  0
   -4.2990    7.8408   -1.0403 O   0  0  0  0  0
   -3.0626    7.1592    0.6340 O   0  0  0  0  0
   -4.9900   -2.2260   -1.0332 S   0  0  0  0  0
   -5.1416   -1.7459   -2.4027 O   0  0  0  0  0
   -4.6634   -3.6456   -0.8885 O   0  0  0  0  0
   -5.9723   -1.7281   -0.0738 O   0  0  0  0  0
   -2.0811   -3.3909   -0.5315 N   0  0  0  0  0
    4.4943    1.1830    0.6639 H   0  0  0  0  0
    4.7080   -1.2683    0.3103 H   0  0  0  0  0
    2.6790   -2.6963    0.2606 H   0  0  0  0  0
    2.2522    2.2092    0.9264 H   0  0  0  0  0
   -4.5755    0.4763   -0.5670 H   0  0  0  0  0
   -1.8613    2.6075    0.7244 H   0  0  0  0  0
   -2.6517    4.7562    0.7482 H   0  0  0  0  0
   -5.0902    6.0791   -2.5747 H   0  0  0  0  0
   -5.2390    3.7379   -3.3614 H   0  0  0  0  0
   -4.0951    1.9419   -2.1737 H   0  0  0  0  0
   -1.4091   -3.8614    0.0762 H   0  0  0  0  0
   -2.9818   -3.8996   -0.6004 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  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 35  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 31  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 31 42  1  0  0  0
 31 43  1  0  0  0
M  CHG  3  24   1  26  -1  30  -1
M  END

>  <Chemical Name>
CHEMBL404659

>  <PubChem CID>
91935665

>  <Formula>
C20H12N3O7S-

>  <Molecular Weight>
438.390000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C20H13N3O7S/c21-18-15(31(28,29)30)9-14(22-10-4-3-5-11(8-10)23(26)27)16-17(18)20(25)13-7-2-1-6-12(13)19(16)24/h1-9,22H,21H2,(H,28,29,30)/p-1

>  <InChI Key>
BFYKRGJJESUQPP-UHFFFAOYSA-M

