
 71550-19-1

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.8848   -0.2729   -3.8808 C   0  0  0  0  0
    4.6841   -0.0496   -2.6311 C   0  0  0  0  0
    4.7864    1.2259   -2.0558 C   0  0  0  0  0
    5.5422    1.4529   -0.8920 C   0  0  0  0  0
    6.2049    0.3600   -0.2950 C   0  0  0  0  0
    6.0919   -0.9181   -0.8695 C   0  0  0  0  0
    5.3385   -1.1217   -2.0237 C   0  0  0  0  0
    7.0240    0.4831    0.9629 C   0  0  0  0  0
    5.6521    2.7386   -0.3150 N   0  0  0  0  0
    4.8345    3.8869   -0.4218 C   0  0  0  0  0
    3.4467    3.7553   -0.5151 C   0  0  0  0  0
    2.6126    4.8782   -0.6282 C   0  0  0  0  0
    3.1358    6.1805   -0.6284 C   0  0  0  0  0
    4.5403    6.3182   -0.4993 C   0  0  0  0  0
    5.3774    5.1917   -0.3973 C   0  0  0  0  0
    6.8493    5.3851   -0.3066 C   0  0  0  0  0
    7.5961    4.4504   -0.0306 O   0  0  0  0  0
    7.4259    6.7109   -0.5819 C   0  0  0  0  0
    8.8076    6.8516   -0.7647 C   0  0  0  0  0
    9.3504    8.1083   -1.0378 C   0  0  0  0  0
    8.5189    9.2251   -1.1167 C   0  0  0  0  0
    7.1441    9.0865   -0.9200 C   0  0  0  0  0
    6.5988    7.8233   -0.6586 C   0  0  0  0  0
    5.1504    7.6764   -0.4465 C   0  0  0  0  0
    4.4821    8.6763   -0.2042 O   0  0  0  0  0
    2.3573    7.2905   -1.0011 N   0  0  0  0  0
    0.8531    4.5455   -0.6721 S   0  0  0  0  0
    0.1739    5.7894   -0.9765 O   0  0  0  0  0
    0.6687    3.4745   -1.6541 O   0  0  0  0  0
    0.5420    3.9937    0.6499 O   0  0  0  0  0
   -0.6220    2.3054   -0.1867 Na  0  0  0  0  0
    3.5059    0.6687   -4.2910 H   0  0  0  0  0
    3.0280   -0.9199   -3.6677 H   0  0  0  0  0
    4.5078   -0.7434   -4.6487 H   0  0  0  0  0
    4.2959    2.0613   -2.5500 H   0  0  0  0  0
    6.5974   -1.7659   -0.4118 H   0  0  0  0  0
    5.2724   -2.1201   -2.4495 H   0  0  0  0  0
    6.5816   -0.1319    1.7538 H   0  0  0  0  0
    7.0861    1.5059    1.3428 H   0  0  0  0  0
    8.0473    0.1410    0.7754 H   0  0  0  0  0
    6.6374    2.9832   -0.1479 H   0  0  0  0  0
    2.9974    2.7652   -0.4850 H   0  0  0  0  0
    9.4630    5.9848   -0.7015 H   0  0  0  0  0
   10.4221    8.2160   -1.1885 H   0  0  0  0  0
    8.9404   10.2053   -1.3291 H   0  0  0  0  0
    6.4997    9.9622   -0.9764 H   0  0  0  0  0
    1.3410    7.1537   -0.8941 H   0  0  0  0  0
    2.6909    8.1804   -0.6194 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 42  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 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 26 48  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>
71550-19-1

>  <PubChem CID>
44152334

>  <Formula>
C22H17N2NaO5S

>  <Molecular Weight>
444.437000

>  <IUPAC Name>
sodium;1-amino-4-(2,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H18N2O5S.Na/c1-11-7-8-12(2)15(9-11)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
PAFAWYISTWGZAG-UHFFFAOYSA-M

