
 25492-67-5

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9351   -1.4370   -2.2059 C   0  0  0  0  0
    4.3925   -2.6569   -2.9001 C   0  0  0  0  0
    5.2851   -3.5730   -3.4796 C   0  0  0  0  0
    4.8111   -4.7097   -4.1318 C   0  0  0  0  0
    3.4418   -4.9365   -4.2212 C   0  0  0  0  0
    2.5448   -4.0285   -3.6548 C   0  0  0  0  0
    3.0032   -2.8913   -2.9752 C   0  0  0  0  0
    2.1128   -1.9299   -2.4416 N   0  0  0  0  0
    0.8184   -2.0917   -1.8878 C   0  0  0  0  0
    0.4759   -3.2862   -1.2442 C   0  0  0  0  0
   -0.7531   -3.4253   -0.5907 C   0  0  0  0  0
   -1.6965   -2.3825   -0.5612 C   0  0  0  0  0
   -1.3265   -1.1473   -1.1486 C   0  0  0  0  0
   -0.0915   -1.0071   -1.8118 C   0  0  0  0  0
    0.2580    0.2999   -2.4317 C   0  0  0  0  0
    1.2536    0.4191   -3.1407 O   0  0  0  0  0
   -0.5887    1.4783   -2.1905 C   0  0  0  0  0
   -0.1685    2.7422   -2.6270 C   0  0  0  0  0
   -0.9647    3.8640   -2.3924 C   0  0  0  0  0
   -2.1829    3.7268   -1.7291 C   0  0  0  0  0
   -2.6067    2.4668   -1.3038 C   0  0  0  0  0
   -1.8044    1.3406   -1.5344 C   0  0  0  0  0
   -2.2567    0.0132   -1.0907 C   0  0  0  0  0
   -3.4062   -0.1191   -0.6759 O   0  0  0  0  0
   -2.8933   -2.5064    0.2192 N   0  0  0  0  0
   -1.0556   -4.9734    0.2839 S   0  0  0  0  0
   -0.3303   -5.9833   -0.4544 O   0  0  0  0  0
   -0.5878   -4.6350    1.6307 O   0  0  0  0  0
   -2.5178   -5.0799    0.2889 O   0  0  0  0  0
   -2.4846   -3.8895    2.3970 Na  0  0  0  0  0
    4.7068   -0.5390   -2.7887 H   0  0  0  0  0
    6.0220   -1.4951   -2.0843 H   0  0  0  0  0
    4.5039   -1.3404   -1.2038 H   0  0  0  0  0
    6.3581   -3.4062   -3.4215 H   0  0  0  0  0
    5.5097   -5.4162   -4.5717 H   0  0  0  0  0
    3.0667   -5.8178   -4.7344 H   0  0  0  0  0
    1.4800   -4.2170   -3.7616 H   0  0  0  0  0
    2.1884   -1.0555   -2.9799 H   0  0  0  0  0
    1.1873   -4.1109   -1.2022 H   0  0  0  0  0
    0.7803    2.8580   -3.1490 H   0  0  0  0  0
   -0.6342    4.8445   -2.7290 H   0  0  0  0  0
   -2.8046    4.6005   -1.5461 H   0  0  0  0  0
   -3.5624    2.3682   -0.7922 H   0  0  0  0  0
   -3.2975   -3.4358   -0.0087 H   0  0  0  0  0
   -3.5612   -1.7698   -0.0678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
M  CHG  2  29  -1  30   1
M  END

>  <Chemical Name>
25492-67-5

>  <PubChem CID>
23674540

>  <Formula>
C21H15N2NaO5S

>  <Molecular Weight>
430.410000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C21H16N2O5S.Na/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1

>  <InChI Key>
JUUHQEFCLDKFAL-UHFFFAOYSA-M

