
 Bromaminic acid sodium salt

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8370    0.8948    0.5268 C   0  0  0  0  0
    3.8644   -0.4955    0.4476 C   0  0  0  0  0
    2.6755   -1.2050    0.2733 C   0  0  0  0  0
    1.4535   -0.5220    0.1797 C   0  0  0  0  0
    1.4242    0.8613    0.2602 C   0  0  0  0  0
    2.6212    1.5732    0.4320 C   0  0  0  0  0
    0.1482    1.5887    0.1495 C   0  0  0  0  0
    0.2046    2.8087    0.0697 O   0  0  0  0  0
   -1.1402    0.8407    0.0930 C   0  0  0  0  0
   -2.3915    1.4894    0.1477 C   0  0  0  0  0
   -3.5724    0.7559    0.0113 C   0  0  0  0  0
   -3.5229   -0.6254   -0.1746 C   0  0  0  0  0
   -2.3022   -1.3226   -0.1663 C   0  0  0  0  0
   -1.1037   -0.5645   -0.0496 C   0  0  0  0  0
    0.2059   -1.2752   -0.0038 C   0  0  0  0  0
    0.2622   -2.5008   -0.0795 O   0  0  0  0  0
   -2.2754   -2.7288   -0.4451 N   0  0  0  0  0
   -5.0829   -1.4859   -0.4534 S   0  0  0  0  0
   -6.0836   -0.6892    0.2232 O   0  0  0  0  0
   -5.1209   -1.5357   -1.9164 O   0  0  0  0  0
   -4.8296   -2.8284    0.0763 O   0  0  0  0  0
   -2.6515    3.3548    0.4304 Br  0  0  0  0  0
   -4.1215   -3.4574   -2.1562 Na  0  0  0  0  0
    4.7613    1.4527    0.6609 H   0  0  0  0  0
    4.8103   -1.0273    0.5206 H   0  0  0  0  0
    2.7073   -2.2913    0.2120 H   0  0  0  0  0
    2.6110    2.6608    0.4921 H   0  0  0  0  0
   -4.5418    1.2552    0.0284 H   0  0  0  0  0
   -1.3500   -3.1118   -0.1839 H   0  0  0  0  0
   -3.0024   -3.1631    0.1555 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  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 27  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 28  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 29  1  0  0  0
 17 30  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
M  CHG  2  21  -1  23   1
M  END

>  <Chemical Name>
Bromaminic acid sodium salt

>  <PubChem CID>
5076555

>  <Formula>
C14H7BrNNaO5S

>  <Molecular Weight>
404.166000

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

>  <XlogP>
-10000

>  <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.[Na+]

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

>  <InChI Std. ID>
InChI=1S/C14H8BrNO5S.Na/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);/q;+1/p-1

>  <InChI Key>
TXMRAEGWZZVGIH-UHFFFAOYSA-M

