
 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6577    0.6855    0.2614 C   0  0  0  0  0
    3.6533   -0.7087    0.2362 C   0  0  0  0  0
    2.4569   -1.3977    0.0317 C   0  0  0  0  0
    1.2604   -0.6888   -0.1372 C   0  0  0  0  0
    1.2628    0.6972   -0.1126 C   0  0  0  0  0
    2.4657    1.3898    0.0820 C   0  0  0  0  0
    0.0084    1.4372   -0.3332 C   0  0  0  0  0
    0.0960    2.6174   -0.6465 O   0  0  0  0  0
   -1.2925    0.7257   -0.1868 C   0  0  0  0  0
   -2.5102    1.4074   -0.0239 C   0  0  0  0  0
   -3.6942    0.6861    0.1164 C   0  0  0  0  0
   -3.6785   -0.7147    0.1209 C   0  0  0  0  0
   -2.4869   -1.4350   -0.0542 C   0  0  0  0  0
   -1.2901   -0.6873   -0.1968 C   0  0  0  0  0
    0.0026   -1.4074   -0.3809 C   0  0  0  0  0
    0.0597   -2.5760   -0.7521 O   0  0  0  0  0
   -2.4279   -2.8273    0.1741 N   0  0  0  0  0
   -5.3036   -1.5176    0.2676 S   0  0  0  0  0
   -6.1102   -0.7430   -0.6721 O   0  0  0  0  0
   -5.0490   -2.8991   -0.1389 O   0  0  0  0  0
   -5.6075   -1.3137    1.6795 O   0  0  0  0  0
   -2.6975    3.2980    0.0858 Br  0  0  0  0  0
    4.5891    1.2256    0.4135 H   0  0  0  0  0
    4.5808   -1.2604    0.3692 H   0  0  0  0  0
    2.4565   -2.4858    0.0026 H   0  0  0  0  0
    2.4752    2.4783    0.0905 H   0  0  0  0  0
   -4.6509    1.1929    0.2435 H   0  0  0  0  0
   -1.6724   -3.2862   -0.3385 H   0  0  0  0  0
   -3.3488   -3.2699   -0.0057 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
M  CHG  1  21  -1
M  END

>  <Chemical Name>
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate

>  <PubChem CID>
3844264

>  <Formula>
C14H7BrNO5S-

>  <Molecular Weight>
381.176000

>  <IUPAC Name>
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)[O-])Br

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)[O-])Br

>  <InChI Std. ID>
InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)/p-1

>  <InChI Key>
QZZSAWGVHXXMID-UHFFFAOYSA-M

