
 CHEMBL402239

 47 50  0  0  0  0  0  0  0  0999 V2000
    8.6704    0.8697    0.1723 C   0  0  0  0  0
    8.1775   -0.4126   -0.4402 C   0  0  0  0  0
    6.8145   -0.7912   -0.3881 C   0  0  0  0  0
    6.4043   -2.0166   -0.9686 C   0  0  0  0  0
    7.3572   -2.8310   -1.5948 C   0  0  0  0  0
    8.7016   -2.4705   -1.6182 C   0  0  0  0  0
    9.1091   -1.2717   -1.0421 C   0  0  0  0  0
    5.0272   -2.3482   -0.9926 N   0  0  0  0  0
    4.4039   -3.6221   -0.9532 C   0  0  0  0  0
    5.0278   -4.7006   -0.3223 C   0  0  0  0  0
    4.3825   -5.9407   -0.1843 C   0  0  0  0  0
    3.0800   -6.1524   -0.6651 C   0  0  0  0  0
    2.4205   -5.0433   -1.2427 C   0  0  0  0  0
    3.0722   -3.8020   -1.3899 C   0  0  0  0  0
    2.3306   -2.6628   -1.9924 C   0  0  0  0  0
    2.9089   -1.6514   -2.3819 O   0  0  0  0  0
    0.8651   -2.7335   -2.0956 C   0  0  0  0  0
    0.1213   -1.5756   -2.3569 C   0  0  0  0  0
   -1.2712   -1.6425   -2.4272 C   0  0  0  0  0
   -1.9200   -2.8639   -2.2463 C   0  0  0  0  0
   -1.1761   -4.0211   -2.0084 C   0  0  0  0  0
    0.2206   -3.9516   -1.9323 C   0  0  0  0  0
    1.0126   -5.1717   -1.7121 C   0  0  0  0  0
    0.4906   -6.2579   -1.9484 O   0  0  0  0  0
    2.3552   -7.3205   -0.3430 N   0  0  0  0  0
    5.3781   -7.2702    0.5585 S   0  0  0  0  0
    6.6782   -7.0813   -0.0808 O   0  0  0  0  0
    5.3152   -6.9409    1.9777 O   0  0  0  0  0
    4.6775   -8.4914    0.1572 O   0  0  0  0  0
    5.7872    0.1097    0.2543 C   0  0  0  0  0
    8.0676    1.7176   -0.1682 H   0  0  0  0  0
    9.7069    1.0787   -0.1140 H   0  0  0  0  0
    8.6307    0.8049    1.2643 H   0  0  0  0  0
    7.0602   -3.7631   -2.0699 H   0  0  0  0  0
    9.4271   -3.1309   -2.0849 H   0  0  0  0  0
   10.1645   -1.0115   -1.0663 H   0  0  0  0  0
    4.5287   -1.7134   -1.6290 H   0  0  0  0  0
    6.0261   -4.5964    0.1013 H   0  0  0  0  0
    0.6244   -0.6210   -2.4985 H   0  0  0  0  0
   -1.8485   -0.7416   -2.6207 H   0  0  0  0  0
   -3.0049   -2.9180   -2.2946 H   0  0  0  0  0
   -1.6836   -4.9751   -1.8765 H   0  0  0  0  0
    2.9980   -8.1204   -0.1935 H   0  0  0  0  0
    1.6168   -7.5340   -1.0150 H   0  0  0  0  0
    6.2182    0.7068    1.0633 H   0  0  0  0  0
    4.9763   -0.4653    0.7135 H   0  0  0  0  0
    5.3639    0.7838   -0.4967 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 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
 30 45  1  0  0  0
 30 46  1  0  0  0
 30 47  1  0  0  0
M  CHG  1  29  -1
M  END

>  <Chemical Name>
CHEMBL402239

>  <PubChem CID>
91932501

>  <Formula>
C22H17N2O5S-

>  <Molecular Weight>
421.447000

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

>  <XlogP>
4.2

>  <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

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

>  <InChI Std. ID>
InChI=1S/C22H18N2O5S/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)/p-1

>  <InChI Key>
KKWWXCGTSPOABZ-UHFFFAOYSA-M

