
 CHEMBL256688

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.3449    4.0628    0.9649 C   0  0  0  0  0
    5.3639    2.5710    0.8232 C   0  0  0  0  0
    4.3891    1.7807    1.4416 C   0  0  0  0  0
    4.3975    0.3792    1.3109 C   0  0  0  0  0
    5.3819   -0.2460    0.5166 C   0  0  0  0  0
    6.3373    0.5602   -0.1164 C   0  0  0  0  0
    6.3292    1.9498    0.0306 C   0  0  0  0  0
    5.3930   -1.6530    0.3983 N   0  0  0  0  0
    6.4394   -2.5635    0.1192 C   0  0  0  0  0
    7.7571   -2.2521    0.4607 C   0  0  0  0  0
    8.8145   -3.1270    0.1720 C   0  0  0  0  0
    8.5874   -4.3885   -0.3983 C   0  0  0  0  0
    7.2453   -4.7409   -0.6858 C   0  0  0  0  0
    6.1882   -3.8377   -0.4456 C   0  0  0  0  0
    4.7974   -4.2269   -0.8093 C   0  0  0  0  0
    3.8465   -3.4743   -0.6072 O   0  0  0  0  0
    4.5330   -5.5375   -1.4247 C   0  0  0  0  0
    3.2263   -5.8791   -1.8060 C   0  0  0  0  0
    2.9585   -7.1333   -2.3577 C   0  0  0  0  0
    3.9924   -8.0503   -2.5307 C   0  0  0  0  0
    5.2928   -7.7092   -2.1564 C   0  0  0  0  0
    5.5637   -6.4473   -1.6046 C   0  0  0  0  0
    6.9351   -6.1107   -1.1903 C   0  0  0  0  0
    7.7787   -7.0027   -1.2272 O   0  0  0  0  0
    9.6490   -5.1679   -0.9072 N   0  0  0  0  0
   10.4623   -2.5601    0.6951 S   0  0  0  0  0
   10.7195   -1.4750   -0.2470 O   0  0  0  0  0
   10.2241   -2.1560    2.0781 O   0  0  0  0  0
   11.3088   -3.7434    0.5442 O   0  0  0  0  0
    3.3379   -0.4228    2.0174 C   0  0  0  0  0
    4.7607    4.5090    0.1544 H   0  0  0  0  0
    6.3613    4.4698    0.9357 H   0  0  0  0  0
    4.9053    4.3599    1.9228 H   0  0  0  0  0
    3.6231    2.2573    2.0494 H   0  0  0  0  0
    7.1012    0.1172   -0.7515 H   0  0  0  0  0
    7.0933    2.5348   -0.4759 H   0  0  0  0  0
    4.4703   -2.0230    0.1467 H   0  0  0  0  0
    7.9954   -1.3183    0.9684 H   0  0  0  0  0
    2.4116   -5.1704   -1.6677 H   0  0  0  0  0
    1.9432   -7.3946   -2.6460 H   0  0  0  0  0
    3.7895   -9.0317   -2.9525 H   0  0  0  0  0
    6.0964   -8.4320   -2.2894 H   0  0  0  0  0
   10.5359   -4.9539   -0.4135 H   0  0  0  0  0
    9.4412   -6.1676   -0.9271 H   0  0  0  0  0
    2.5652   -0.7308    1.3062 H   0  0  0  0  0
    2.8612    0.1618    2.8118 H   0  0  0  0  0
    3.7678   -1.3098    2.4942 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 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  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>
CHEMBL256688

>  <PubChem CID>
91932502

>  <Formula>
C22H17N2O5S-

>  <Molecular Weight>
421.447000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
FYTJTDPRQJFSHH-UHFFFAOYSA-M

