
 40951-76-6

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.9775   -1.4079    0.6718 C   0  0  0  0  0
    3.6675   -2.6237    0.0637 C   0  0  0  0  0
    2.3338   -2.9919   -0.1192 C   0  0  0  0  0
    1.3068   -2.1326    0.2933 C   0  0  0  0  0
    1.6158   -0.9109    0.8773 C   0  0  0  0  0
    2.9543   -0.5516    1.0817 C   0  0  0  0  0
    0.5380    0.0095    1.2747 C   0  0  0  0  0
    0.8083    0.9939    1.9560 O   0  0  0  0  0
   -0.8575   -0.2664    0.8428 C   0  0  0  0  0
   -1.1815   -1.5303    0.3132 C   0  0  0  0  0
   -0.0996   -2.5335    0.1238 C   0  0  0  0  0
   -0.3601   -3.6945   -0.1811 O   0  0  0  0  0
   -2.5185   -1.8493   -0.0326 C   0  0  0  0  0
   -3.4807   -0.8291    0.0743 C   0  0  0  0  0
   -3.1548    0.4322    0.5784 C   0  0  0  0  0
   -1.8441    0.7387    0.9606 C   0  0  0  0  0
   -1.5229    2.0531    1.3650 N   0  0  0  0  0
   -1.9646    3.2901    0.8549 C   0  0  0  0  0
   -1.8718    4.4278    1.6635 C   0  0  0  0  0
   -2.3738    5.6623    1.2310 C   0  0  0  0  0
   -2.9386    5.7997   -0.0372 C   0  0  0  0  0
   -3.0767    4.6595   -0.8264 C   0  0  0  0  0
   -2.5810    3.4245   -0.3934 C   0  0  0  0  0
   -3.5671    6.9928   -0.4090 N   0  0  0  0  0
   -5.1636   -1.0828   -0.5160 S   0  0  0  0  0
   -5.0019   -0.8468   -1.9536 O   0  0  0  0  0
   -5.3935   -2.5101   -0.2796 O   0  0  0  0  0
   -5.9864   -0.1530    0.2278 O   0  0  0  0  0
   -2.8580   -3.1094   -0.6268 N   0  0  0  0  0
   -4.6222   -2.9141   -2.5189 Na  0  0  0  0  0
    5.0166   -1.1247    0.8255 H   0  0  0  0  0
    4.4649   -3.2879   -0.2628 H   0  0  0  0  0
    2.1004   -3.9473   -0.5857 H   0  0  0  0  0
    3.2045    0.3968    1.5545 H   0  0  0  0  0
   -3.9366    1.1877    0.6629 H   0  0  0  0  0
   -0.6344    2.1195    1.8742 H   0  0  0  0  0
   -1.4455    4.3529    2.6607 H   0  0  0  0  0
   -2.3327    6.5123    1.9062 H   0  0  0  0  0
   -3.5820    4.7128   -1.7868 H   0  0  0  0  0
   -2.6894    2.5712   -1.0561 H   0  0  0  0  0
   -3.6816    7.1014   -1.4114 H   0  0  0  0  0
   -3.1775    7.8191    0.0316 H   0  0  0  0  0
   -2.1071   -3.7915   -0.4229 H   0  0  0  0  0
   -3.7327   -3.4193   -0.1612 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  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
 29 43  1  0  0  0
 29 44  1  0  0  0
M  CHG  2  28  -1  30   1
M  END

>  <Chemical Name>
40951-76-6

>  <PubChem CID>
23662764

>  <Formula>
C20H14N3NaO5S

>  <Molecular Weight>
431.398000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N)S(=O)(=O)[O-])N.[Na+]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N)S(=O)(=O)[O-])N.[Na+]

>  <InChI Std. ID>
InChI=1S/C20H15N3O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,21-22H2,(H,26,27,28);/q;+1/p-1

>  <InChI Key>
BRJFZCXWKYXAOE-UHFFFAOYSA-M

