
 CHEMBL271673

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.5954    0.8908    0.5161 C   0  0  0  0  0
    3.7648   -0.4802    0.7057 C   0  0  0  0  0
    2.6524   -1.3231    0.7304 C   0  0  0  0  0
    1.3685   -0.7937    0.5471 C   0  0  0  0  0
    1.1999    0.5689    0.3467 C   0  0  0  0  0
    2.3146    1.4181    0.3412 C   0  0  0  0  0
   -0.1486    1.1179    0.1330 C   0  0  0  0  0
   -0.3057    2.3363    0.1623 O   0  0  0  0  0
   -1.2763    0.1936   -0.1660 C   0  0  0  0  0
   -1.0969   -1.1922    0.0261 C   0  0  0  0  0
    0.1935   -1.6778    0.5919 C   0  0  0  0  0
    0.3091   -2.7779    1.1217 O   0  0  0  0  0
   -2.1187   -2.1156   -0.2919 C   0  0  0  0  0
   -3.2888   -1.5975   -0.8686 C   0  0  0  0  0
   -3.4731   -0.2166   -1.0469 C   0  0  0  0  0
   -2.4941    0.7047   -0.6713 C   0  0  0  0  0
   -2.6911    2.0914   -0.8741 N   0  0  0  0  0
   -3.8639    2.8724   -0.8853 C   0  0  0  0  0
   -3.8250    4.1135   -1.5394 C   0  0  0  0  0
   -4.9616    4.9234   -1.6197 C   0  0  0  0  0
   -6.1524    4.4983   -1.0383 C   0  0  0  0  0
   -6.2127    3.2738   -0.3811 C   0  0  0  0  0
   -5.0724    2.4660   -0.3083 C   0  0  0  0  0
   -7.5529    5.4939   -1.1318 Cl  0  0  0  0  0
   -4.7031   -2.6453   -1.3260 S   0  0  0  0  0
   -4.5620   -2.7281   -2.7749 O   0  0  0  0  0
   -4.4619   -3.8866   -0.5891 O   0  0  0  0  0
   -5.8390   -1.8649   -0.8418 O   0  0  0  0  0
   -1.8525   -3.5020   -0.2823 N   0  0  0  0  0
    4.4600    1.5502    0.5010 H   0  0  0  0  0
    4.7614   -0.8945    0.8368 H   0  0  0  0  0
    2.7860   -2.3927    0.8851 H   0  0  0  0  0
    2.1877    2.4885    0.1929 H   0  0  0  0  0
   -4.3955    0.1136   -1.5209 H   0  0  0  0  0
   -1.8770    2.6435   -0.5787 H   0  0  0  0  0
   -2.9039    4.4433   -2.0145 H   0  0  0  0  0
   -4.9104    5.8727   -2.1441 H   0  0  0  0  0
   -7.1373    2.9296    0.0736 H   0  0  0  0  0
   -5.1467    1.5191    0.2222 H   0  0  0  0  0
   -1.2071   -3.7814    0.4583 H   0  0  0  0  0
   -2.7359   -4.0444   -0.2605 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 29 40  1  0  0  0
 29 41  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL271673

>  <PubChem CID>
24868312

>  <Formula>
C20H12ClN2O5S-

>  <Molecular Weight>
427.835000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)[O-])N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)[O-])N

>  <InChI Std. ID>
InChI=1S/C20H13ClN2O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)/p-1

>  <InChI Key>
MHSMKEQLFFWYOS-UHFFFAOYSA-M

