
 CHEMBL271881

 48 51  0  0  0  0  0  0  0  0999 V2000
   10.9160    9.2509   -2.9178 C   0  0  0  0  0
   10.8448    7.7352   -2.8719 C   0  0  0  0  0
    9.5527    7.3580   -2.3902 O   0  0  0  0  0
    9.3498    6.0161   -2.2070 C   0  0  0  0  0
    8.1796    5.6696   -1.5293 C   0  0  0  0  0
    7.8917    4.3284   -1.2374 C   0  0  0  0  0
    8.7627    3.3052   -1.6266 C   0  0  0  0  0
    9.9029    3.6662   -2.3542 C   0  0  0  0  0
   10.2020    5.0034   -2.6358 C   0  0  0  0  0
    8.5281    1.9906   -1.1823 N   0  0  0  0  0
    9.4205    0.9275   -0.9074 C   0  0  0  0  0
   10.7743    1.1825   -0.6816 C   0  0  0  0  0
   11.7076    0.1502   -0.5248 C   0  0  0  0  0
   11.3238   -1.1945   -0.5790 C   0  0  0  0  0
    9.9457   -1.4667   -0.7683 C   0  0  0  0  0
    9.0032   -0.4235   -0.9053 C   0  0  0  0  0
    7.5540   -0.7552   -0.9936 C   0  0  0  0  0
    6.6991    0.1234   -1.0808 O   0  0  0  0  0
    7.1154   -2.1613   -0.9276 C   0  0  0  0  0
    5.7468   -2.4700   -0.9195 C   0  0  0  0  0
    5.3246   -3.8007   -0.8735 C   0  0  0  0  0
    6.2646   -4.8280   -0.8388 C   0  0  0  0  0
    7.6257   -4.5224   -0.8442 C   0  0  0  0  0
    8.0501   -3.1853   -0.8828 C   0  0  0  0  0
    9.4882   -2.8789   -0.8970 C   0  0  0  0  0
   10.2733   -3.8094   -1.0650 O   0  0  0  0  0
   12.2062   -2.2252   -0.1898 N   0  0  0  0  0
   13.4407    0.6934   -0.4334 S   0  0  0  0  0
   13.5472    1.5521   -1.6124 O   0  0  0  0  0
   13.4778    1.3798    0.8556 O   0  0  0  0  0
   14.2090   -0.5487   -0.5113 O   0  0  0  0  0
   11.8814    9.5815   -3.3121 H   0  0  0  0  0
   10.7806    9.6743   -1.9173 H   0  0  0  0  0
   10.1183    9.6562   -3.5489 H   0  0  0  0  0
   11.6289    7.3612   -2.2023 H   0  0  0  0  0
   10.9971    7.3471   -3.8855 H   0  0  0  0  0
    7.5027    6.4494   -1.1921 H   0  0  0  0  0
    6.9995    4.0934   -0.6633 H   0  0  0  0  0
   10.5976    2.9074   -2.7098 H   0  0  0  0  0
   11.1220    5.2034   -3.1743 H   0  0  0  0  0
    7.5420    1.7285   -1.1031 H   0  0  0  0  0
   11.1479    2.2024   -0.6078 H   0  0  0  0  0
    5.0047   -1.6742   -0.9503 H   0  0  0  0  0
    4.2626   -4.0342   -0.8677 H   0  0  0  0  0
    5.9425   -5.8661   -0.8086 H   0  0  0  0  0
    8.3579   -5.3283   -0.8187 H   0  0  0  0  0
   13.1936   -1.9410   -0.3315 H   0  0  0  0  0
   11.9888   -3.1243   -0.6227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
M  CHG  1  31  -1
M  END

>  <Chemical Name>
CHEMBL271881

>  <PubChem CID>
91930082

>  <Formula>
C22H17N2O6S-

>  <Molecular Weight>
437.446000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCOC1=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/C22H18N2O6S/c1-2-30-13-9-7-12(8-10-13)24-16-11-17(31(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,2,23H2,1H3,(H,27,28,29)/p-1

>  <InChI Key>
BQOUWXFQBLJGOZ-UHFFFAOYSA-M

