
 CHEMBL402239

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.5261    0.8422    0.1798 C   0  0  0  0  0
    8.0185   -0.4978   -0.2821 C   0  0  0  0  0
    6.6349   -0.8036   -0.3067 C   0  0  0  0  0
    6.2053   -2.0762   -0.7576 C   0  0  0  0  0
    7.1661   -3.0102   -1.1730 C   0  0  0  0  0
    8.5264   -2.7147   -1.1258 C   0  0  0  0  0
    8.9497   -1.4685   -0.6785 C   0  0  0  0  0
    4.8209   -2.3718   -0.8078 N   0  0  0  0  0
    4.1391   -3.6109   -0.7383 C   0  0  0  0  0
    4.6796   -4.6633    0.0068 C   0  0  0  0  0
    4.0056   -5.8836    0.1434 C   0  0  0  0  0
    2.7779   -6.1158   -0.4955 C   0  0  0  0  0
    2.1950   -5.0320   -1.1985 C   0  0  0  0  0
    2.8569   -3.7932   -1.3065 C   0  0  0  0  0
    2.1817   -2.6641   -2.0019 C   0  0  0  0  0
    2.7762   -1.6143   -2.2310 O   0  0  0  0  0
    0.7669   -2.7874   -2.3915 C   0  0  0  0  0
    0.0613   -1.6627   -2.8399 C   0  0  0  0  0
   -1.2814   -1.7790   -3.2048 C   0  0  0  0  0
   -1.9188   -3.0168   -3.1318 C   0  0  0  0  0
   -1.2135   -4.1388   -2.6949 C   0  0  0  0  0
    0.1314   -4.0195   -2.3195 C   0  0  0  0  0
    0.8749   -5.2051   -1.8664 C   0  0  0  0  0
    0.3965   -6.3166   -2.0722 O   0  0  0  0  0
    2.0254   -7.2784   -0.2249 N   0  0  0  0  0
    4.8247   -7.1556    1.1035 S   0  0  0  0  0
    4.3630   -8.4281    0.5779 O   0  0  0  0  0
    6.2623   -6.9142    0.9511 O   0  0  0  0  0
    4.4756   -6.8722    2.4965 O   0  0  0  0  0
    5.6235    0.2425    0.0997 C   0  0  0  0  0
    6.5747   -6.9564    3.1918 Na  0  0  0  0  0
    8.0350    1.6503   -0.3715 H   0  0  0  0  0
    9.6035    0.9442    0.0106 H   0  0  0  0  0
    8.3455    0.9650    1.2525 H   0  0  0  0  0
    6.8635   -3.9779   -1.5650 H   0  0  0  0  0
    9.2527   -3.4541   -1.4523 H   0  0  0  0  0
   10.0155   -1.2523   -0.6552 H   0  0  0  0  0
    4.3295   -1.6957   -1.4090 H   0  0  0  0  0
    5.6271   -4.5261    0.5222 H   0  0  0  0  0
    0.5524   -0.6934   -2.9038 H   0  0  0  0  0
   -1.8293   -0.9042   -3.5479 H   0  0  0  0  0
   -2.9642   -3.1104   -3.4175 H   0  0  0  0  0
   -1.7146   -5.1042   -2.6447 H   0  0  0  0  0
    2.6214   -8.0986   -0.0340 H   0  0  0  0  0
    1.3263   -7.4792   -0.9480 H   0  0  0  0  0
    5.9830    0.8359    0.9459 H   0  0  0  0  0
    4.6785   -0.1995    0.4296 H   0  0  0  0  0
    5.4219    0.9086   -0.7451 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  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 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 30 46  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
M  CHG  2  29  -1  31   1
M  END

>  <Chemical Name>
CHEMBL402239

>  <PubChem CID>
44456165

>  <Formula>
C22H17N2NaO5S

>  <Molecular Weight>
444.437000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H18N2O5S.Na/c1-11-6-5-9-15(12(11)2)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)13-7-3-4-8-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
ZMXRETZYSNXXLP-UHFFFAOYSA-M

