
 25492-69-7

 45 47  0  0  0  0  0  0  0  0999 V2000
    7.9142    4.8853   -1.8958 C   0  0  0  0  0
    7.5432    3.4715   -1.5650 C   0  0  0  0  0
    8.2894    2.4049   -2.0718 C   0  0  0  0  0
    7.9379    1.0850   -1.7695 C   0  0  0  0  0
    6.8294    0.7964   -0.9671 C   0  0  0  0  0
    6.0686    1.8713   -0.4885 C   0  0  0  0  0
    6.4163    3.1939   -0.7864 C   0  0  0  0  0
    6.4816   -0.5082   -0.5653 N   0  0  0  0  0
    7.2361   -1.7005   -0.4910 C   0  0  0  0  0
    8.6150   -1.6468   -0.2717 C   0  0  0  0  0
    9.4006   -2.8053   -0.2616 C   0  0  0  0  0
    8.8272   -4.0775   -0.3893 C   0  0  0  0  0
    7.4205   -4.1443   -0.5707 C   0  0  0  0  0
    6.6352   -2.9750   -0.6239 C   0  0  0  0  0
    5.1645   -3.0895   -0.8236 C   0  0  0  0  0
    4.4392   -2.0998   -0.7726 O   0  0  0  0  0
    4.5548   -4.4061   -1.0755 C   0  0  0  0  0
    3.1873   -4.4995   -1.3718 C   0  0  0  0  0
    2.5980   -5.7478   -1.5814 C   0  0  0  0  0
    3.3696   -6.9047   -1.4940 C   0  0  0  0  0
    4.7302   -6.8129   -1.1986 C   0  0  0  0  0
    5.3230   -5.5588   -0.9912 C   0  0  0  0  0
    6.7506   -5.4738   -0.6470 C   0  0  0  0  0
    7.3530   -6.5116   -0.3824 O   0  0  0  0  0
    9.6251   -5.2215   -0.5861 N   0  0  0  0  0
   11.1506   -2.5605    0.0076 S   0  0  0  0  0
   11.6869   -2.1335   -1.2670 O   0  0  0  0  0
   11.2500   -1.5756    1.0905 O   0  0  0  0  0
   11.6854   -3.8224    0.5340 O   0  0  0  0  0
   12.7778   -2.7157    2.1965 Na  0  0  0  0  0
    7.6948    5.5512   -1.0541 H   0  0  0  0  0
    7.3566    5.2248   -2.7740 H   0  0  0  0  0
    8.9860    4.9714   -2.1047 H   0  0  0  0  0
    9.1569    2.5869   -2.7026 H   0  0  0  0  0
    8.5382    0.2858   -2.1957 H   0  0  0  0  0
    5.2041    1.6838    0.1441 H   0  0  0  0  0
    5.8066    4.0040   -0.3933 H   0  0  0  0  0
    5.4678   -0.6707   -0.5794 H   0  0  0  0  0
    9.1045   -0.6881   -0.1079 H   0  0  0  0  0
    2.5751   -3.6016   -1.4360 H   0  0  0  0  0
    1.5365   -5.8168   -1.8080 H   0  0  0  0  0
    2.9124   -7.8795   -1.6514 H   0  0  0  0  0
    5.3253   -7.7214   -1.1260 H   0  0  0  0  0
   10.5532   -5.1632   -0.1529 H   0  0  0  0  0
    9.1385   -6.1007   -0.3826 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  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  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>
25492-69-7

>  <PubChem CID>
23686655

>  <Formula>
C21H15N2NaO5S

>  <Molecular Weight>
430.410000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC1=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/C21H16N2O5S.Na/c1-11-6-8-12(9-7-11)23-15-10-16(29(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>
RHIIBCBXFYNAOU-UHFFFAOYSA-M

