
 Acid Blue 25

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.3413    3.7764   -1.1457 C   0  0  0  0  0
    2.8523    2.9655   -0.1366 C   0  0  0  0  0
    2.9273    1.5808   -0.3190 C   0  0  0  0  0
    2.4878    0.9841   -1.5058 C   0  0  0  0  0
    1.9755    1.8175   -2.5109 C   0  0  0  0  0
    1.9004    3.2024   -2.3343 C   0  0  0  0  0
    2.5959   -0.3940   -1.7687 N   0  0  0  0  0
    3.3886   -1.4134   -1.2000 C   0  0  0  0  0
    4.6392   -1.1204   -0.6509 C   0  0  0  0  0
    5.4088   -2.1046   -0.0144 C   0  0  0  0  0
    4.9817   -3.4395    0.0477 C   0  0  0  0  0
    3.7104   -3.7433   -0.5040 C   0  0  0  0  0
    2.9328   -2.7499   -1.1309 C   0  0  0  0  0
    1.6125   -3.1153   -1.7119 C   0  0  0  0  0
    1.0054   -2.3438   -2.4492 O   0  0  0  0  0
    1.0149   -4.4217   -1.3934 C   0  0  0  0  0
   -0.3228   -4.6797   -1.7210 C   0  0  0  0  0
   -0.8909   -5.9172   -1.4142 C   0  0  0  0  0
   -0.1239   -6.9006   -0.7909 C   0  0  0  0  0
    1.2124   -6.6480   -0.4768 C   0  0  0  0  0
    1.7797   -5.4021   -0.7759 C   0  0  0  0  0
    3.1915   -5.1391   -0.4529 C   0  0  0  0  0
    3.9187   -6.0832   -0.1564 O   0  0  0  0  0
    5.6635   -4.3910    0.8459 N   0  0  0  0  0
    6.9748   -1.5534    0.6631 S   0  0  0  0  0
    7.7536   -2.7594    0.9678 O   0  0  0  0  0
    7.5538   -0.6906   -0.3457 O   0  0  0  0  0
    6.6194   -0.9113    1.9313 O   0  0  0  0  0
    7.9947   -2.1251    3.1407 Na  0  0  0  0  0
    2.2915    4.8529   -1.0075 H   0  0  0  0  0
    3.1988    3.4062    0.7943 H   0  0  0  0  0
    3.3138    0.9767    0.4966 H   0  0  0  0  0
    1.6457    1.3893   -3.4545 H   0  0  0  0  0
    1.5084    3.8294   -3.1302 H   0  0  0  0  0
    1.8249   -0.7561   -2.3416 H   0  0  0  0  0
    5.0440   -0.1111   -0.7234 H   0  0  0  0  0
   -0.9263   -3.9182   -2.2122 H   0  0  0  0  0
   -1.9313   -6.1141   -1.6640 H   0  0  0  0  0
   -0.5650   -7.8662   -0.5528 H   0  0  0  0  0
    1.8077   -7.4230    0.0029 H   0  0  0  0  0
    6.6799   -4.2311    0.8208 H   0  0  0  0  0
    5.4293   -5.3532    0.5681 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  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
Acid Blue 25

>  <PubChem CID>
23675622

>  <Formula>
C20H13N2NaO5S

>  <Molecular Weight>
416.383000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
C1=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/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1

>  <InChI Key>
LIKZXCROQGHXTI-UHFFFAOYSA-M

