
 PSB-716

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.2101    3.0296   -1.9415 C   0  0  0  0  0
    3.6825    1.8191   -2.4712 O   0  0  0  0  0
    4.6145    0.9435   -2.9791 C   0  0  0  0  0
    5.8214    1.3542   -3.5612 C   0  0  0  0  0
    6.7211    0.4077   -4.0546 C   0  0  0  0  0
    6.4176   -0.9465   -3.9798 C   0  0  0  0  0
    5.2098   -1.3591   -3.4133 C   0  0  0  0  0
    4.2860   -0.4272   -2.9150 C   0  0  0  0  0
    3.0838   -0.8291   -2.2872 N   0  0  0  0  0
    2.7188   -2.0382   -1.6644 C   0  0  0  0  0
    3.6939   -2.7979   -1.0112 C   0  0  0  0  0
    3.3972   -4.0345   -0.4249 C   0  0  0  0  0
    2.1105   -4.5818   -0.5005 C   0  0  0  0  0
    1.1090   -3.8095   -1.1511 C   0  0  0  0  0
    1.4016   -2.5470   -1.7067 C   0  0  0  0  0
    0.3058   -1.7356   -2.3047 C   0  0  0  0  0
    0.5155   -0.6142   -2.7572 O   0  0  0  0  0
   -1.0734   -2.2542   -2.3140 C   0  0  0  0  0
   -2.1175   -1.4594   -2.8112 C   0  0  0  0  0
   -3.4277   -1.9419   -2.8170 C   0  0  0  0  0
   -3.7007   -3.2200   -2.3339 C   0  0  0  0  0
   -2.6636   -4.0132   -1.8429 C   0  0  0  0  0
   -1.3480   -3.5253   -1.8296 C   0  0  0  0  0
   -0.2623   -4.3709   -1.3084 C   0  0  0  0  0
   -0.5087   -5.5451   -1.0442 O   0  0  0  0  0
    1.7506   -5.7149    0.2647 N   0  0  0  0  0
    4.7903   -4.8740    0.3229 S   0  0  0  0  0
    4.3102   -6.1642    0.8263 O   0  0  0  0  0
    5.7858   -4.9601   -0.7289 O   0  0  0  0  0
    5.1511   -4.0551    1.4815 O   0  0  0  0  0
    5.1510   -5.7128    2.9018 Na  0  0  0  0  0
    4.4874    3.7196   -2.7457 H   0  0  0  0  0
    5.0587    2.8439   -1.2737 H   0  0  0  0  0
    3.4221    3.5094   -1.3521 H   0  0  0  0  0
    6.0800    2.4028   -3.6504 H   0  0  0  0  0
    7.6575    0.7289   -4.5032 H   0  0  0  0  0
    7.1129   -1.6880   -4.3628 H   0  0  0  0  0
    4.9912   -2.4234   -3.3897 H   0  0  0  0  0
    2.3051   -0.1935   -2.4953 H   0  0  0  0  0
    4.7119   -2.4174   -0.9262 H   0  0  0  0  0
   -1.9134   -0.4607   -3.1937 H   0  0  0  0  0
   -4.2337   -1.3203   -3.2003 H   0  0  0  0  0
   -4.7201   -3.5993   -2.3384 H   0  0  0  0  0
   -2.8840   -5.0119   -1.4696 H   0  0  0  0  0
    2.5385   -6.3623    0.3976 H   0  0  0  0  0
    0.9212   -6.1885   -0.1146 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 24  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
M  CHG  2  30  -1  31   1
M  END

>  <Chemical Name>
PSB-716

>  <PubChem CID>
25090818

>  <Formula>
C21H15N2NaO6S

>  <Molecular Weight>
446.409000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
COC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C21H16N2O6S.Na/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1

>  <InChI Key>
REACUBXXZFBLMO-UHFFFAOYSA-M

