
 CHEMBL445413

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3927    0.2036    2.9836 C   0  0  0  0  0
    2.6909    0.2521    2.2317 C   0  0  0  0  0
    3.1499    1.4617    1.6837 C   0  0  0  0  0
    4.3421    1.5330    0.9535 C   0  0  0  0  0
    5.0832    0.3503    0.8011 C   0  0  0  0  0
    4.6544   -0.8550    1.3640 C   0  0  0  0  0
    3.4588   -0.9046    2.0747 C   0  0  0  0  0
    4.8058    2.6931    0.2984 N   0  0  0  0  0
    4.2237    3.9577    0.0474 C   0  0  0  0  0
    2.8427    4.1053   -0.0844 C   0  0  0  0  0
    2.2490    5.3664   -0.2499 C   0  0  0  0  0
    3.0160    6.5407   -0.2798 C   0  0  0  0  0
    4.4213    6.3928   -0.2276 C   0  0  0  0  0
    5.0185    5.1223   -0.0862 C   0  0  0  0  0
    6.5041    5.0110   -0.1287 C   0  0  0  0  0
    7.0762    3.9429    0.0765 O   0  0  0  0  0
    7.3165    6.1896   -0.4753 C   0  0  0  0  0
    8.6893    6.0492   -0.7254 C   0  0  0  0  0
    9.4614    7.1661   -1.0512 C   0  0  0  0  0
    8.8691    8.4259   -1.1207 C   0  0  0  0  0
    7.5045    8.5671   -0.8661 C   0  0  0  0  0
    6.7275    7.4437   -0.5486 C   0  0  0  0  0
    5.2928    7.5997   -0.2699 C   0  0  0  0  0
    4.8648    8.7286   -0.0449 O   0  0  0  0  0
    2.4434    7.7852   -0.6260 N   0  0  0  0  0
    0.4290    5.3903   -0.2677 S   0  0  0  0  0
    0.0909    4.3835    0.7369 O   0  0  0  0  0
    0.1015    6.7638    0.1167 O   0  0  0  0  0
    0.1348    5.0287   -1.6500 O   0  0  0  0  0
    0.8354    1.1411    2.8861 H   0  0  0  0  0
    1.5794    0.0245    4.0464 H   0  0  0  0  0
    0.7583   -0.5970    2.5889 H   0  0  0  0  0
    2.5561    2.3565    1.8553 H   0  0  0  0  0
    6.0057    0.3619    0.2257 H   0  0  0  0  0
    5.2470   -1.7554    1.2324 H   0  0  0  0  0
    3.1208   -1.8467    2.4971 H   0  0  0  0  0
    5.8295    2.7223    0.2431 H   0  0  0  0  0
    2.1873    3.2365   -0.0907 H   0  0  0  0  0
    9.1593    5.0694   -0.6701 H   0  0  0  0  0
   10.5247    7.0527   -1.2488 H   0  0  0  0  0
    9.4665    9.2992   -1.3714 H   0  0  0  0  0
    7.0445    9.5529   -0.9176 H   0  0  0  0  0
    1.4460    7.8173   -0.3435 H   0  0  0  0  0
    2.9722    8.5807   -0.2637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
M  CHG  1  29  -1
M  END

>  <Chemical Name>
CHEMBL445413

>  <PubChem CID>
91932498

>  <Formula>
C21H15N2O5S-

>  <Molecular Weight>
407.420000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H16N2O5S/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1

>  <InChI Key>
AYMOWRNYHLSUHI-UHFFFAOYSA-M

