
 UNII-344PKU9JSY

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8186    5.0239   -9.4609 C   0  0  0  0  0
    4.7453    5.0808   -8.0419 O   0  0  0  0  0
    5.8802    4.7388   -7.3603 C   0  0  0  0  0
    7.1555    4.6144   -7.9086 C   0  0  0  0  0
    8.2378    4.2583   -7.0952 C   0  0  0  0  0
    8.0707    4.0430   -5.7232 C   0  0  0  0  0
    6.7894    4.1796   -5.1807 C   0  0  0  0  0
    5.7041    4.5224   -5.9937 C   0  0  0  0  0
    9.2019    3.7214   -4.9488 N   0  0  0  0  0
    9.4212    3.9305   -3.5707 C   0  0  0  0  0
    9.0387    5.1399   -2.9891 C   0  0  0  0  0
    9.2423    5.3837   -1.6248 C   0  0  0  0  0
    9.8152    4.4180   -0.7813 C   0  0  0  0  0
   10.1550    3.1712   -1.3619 C   0  0  0  0  0
   10.0008    2.9497   -2.7429 C   0  0  0  0  0
   10.4410    1.6605   -3.3269 C   0  0  0  0  0
   10.6243    1.5399   -4.5343 O   0  0  0  0  0
   10.6382    0.5066   -2.4395 C   0  0  0  0  0
   10.7068   -0.7841   -2.9766 C   0  0  0  0  0
   10.8512   -1.8805   -2.1271 C   0  0  0  0  0
   10.9418   -1.6869   -0.7480 C   0  0  0  0  0
   10.9011   -0.3956   -0.2166 C   0  0  0  0  0
   10.7445    0.7036   -1.0681 C   0  0  0  0  0
   10.7135    2.0728   -0.5243 C   0  0  0  0  0
   11.1626    2.2827    0.5996 O   0  0  0  0  0
    9.8195    4.5784    0.6173 N   0  0  0  0  0
    8.8918    7.0515   -1.0730 S   0  0  0  0  0
    7.4641    7.0946   -0.8455 O   0  0  0  0  0
    9.7471    7.2807    0.0976 O   0  0  0  0  0
    9.4001    7.9152   -2.1450 O   0  0  0  0  0
   10.7092    9.1044   -0.8613 Na  0  0  0  0  0
    3.8191    5.2297   -9.8557 H   0  0  0  0  0
    5.1129    4.0249   -9.8002 H   0  0  0  0  0
    5.4942    5.7902   -9.8544 H   0  0  0  0  0
    7.3490    4.8039   -8.9584 H   0  0  0  0  0
    9.2292    4.1809   -7.5352 H   0  0  0  0  0
    6.6102    4.0023   -4.1234 H   0  0  0  0  0
    4.7138    4.6176   -5.5545 H   0  0  0  0  0
    9.7097    2.9084   -5.3181 H   0  0  0  0  0
    8.5994    5.9227   -3.6081 H   0  0  0  0  0
   10.6355   -0.9381   -4.0518 H   0  0  0  0  0
   10.8892   -2.8856   -2.5411 H   0  0  0  0  0
   11.0470   -2.5435   -0.0857 H   0  0  0  0  0
   10.9818   -0.2506    0.8590 H   0  0  0  0  0
    9.8789    5.5562    0.9230 H   0  0  0  0  0
   10.4838    3.9657    1.1009 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  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  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>
UNII-344PKU9JSY

>  <PubChem CID>
23680506

>  <Formula>
C21H15N2NaO6S

>  <Molecular Weight>
446.409000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

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

>  <InChI Key>
UKZVMBMYDRZSBX-UHFFFAOYSA-M

