
 78510-28-8

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.8124    6.2952   -4.3747 C   0  0  0  0  0
    5.6180    5.2122   -3.4737 O   0  0  0  0  0
    6.3643    4.0866   -3.6975 C   0  0  0  0  0
    7.4199    3.9792   -4.6025 C   0  0  0  0  0
    8.1102    2.7744   -4.7248 C   0  0  0  0  0
    7.7557    1.6811   -3.9333 C   0  0  0  0  0
    6.7075    1.7683   -3.0085 C   0  0  0  0  0
    6.0163    2.9821   -2.9086 C   0  0  0  0  0
    6.3760    0.7127   -2.1336 N   0  0  0  0  0
    7.1743   -0.3571   -1.6715 C   0  0  0  0  0
    8.5391   -0.1445   -1.4565 C   0  0  0  0  0
    9.4019   -1.1933   -1.1236 C   0  0  0  0  0
    8.9281   -2.5032   -0.9777 C   0  0  0  0  0
    7.5280   -2.7130   -1.1181 C   0  0  0  0  0
    6.6596   -1.6526   -1.4479 C   0  0  0  0  0
    5.1991   -1.9054   -1.5726 C   0  0  0  0  0
    4.4144   -0.9856   -1.7904 O   0  0  0  0  0
    4.6737   -3.2728   -1.4240 C   0  0  0  0  0
    3.3015   -3.5187   -1.5939 C   0  0  0  0  0
    2.7966   -4.8121   -1.4490 C   0  0  0  0  0
    3.6538   -5.8639   -1.1346 C   0  0  0  0  0
    5.0169   -5.6195   -0.9590 C   0  0  0  0  0
    5.5250   -4.3203   -1.1030 C   0  0  0  0  0
    6.9591   -4.0707   -0.8811 C   0  0  0  0  0
    7.6533   -4.9945   -0.4648 O   0  0  0  0  0
    9.8082   -3.6031   -0.9591 N   0  0  0  0  0
   11.1092   -0.7281   -0.8555 S   0  0  0  0  0
   11.9285   -1.9301   -1.0260 O   0  0  0  0  0
   11.4406    0.1846   -1.9562 O   0  0  0  0  0
   11.1320   -0.1476    0.4714 O   0  0  0  0  0
   13.2951   -0.8597   -2.4920 Na  0  0  0  0  0
    5.1089    7.0876   -4.1022 H   0  0  0  0  0
    5.5933    5.9936   -5.4046 H   0  0  0  0  0
    6.8237    6.7066   -4.2900 H   0  0  0  0  0
    7.7379    4.8140   -5.2171 H   0  0  0  0  0
    8.9328    2.6866   -5.4293 H   0  0  0  0  0
    8.3059    0.7526   -4.0577 H   0  0  0  0  0
    5.2117    3.0856   -2.1846 H   0  0  0  0  0
    5.3670    0.5394   -2.0598 H   0  0  0  0  0
    8.9471    0.8633   -1.5400 H   0  0  0  0  0
    2.6222   -2.7032   -1.8348 H   0  0  0  0  0
    1.7321   -4.9981   -1.5784 H   0  0  0  0  0
    3.2634   -6.8724   -1.0194 H   0  0  0  0  0
    5.6790   -6.4453   -0.7039 H   0  0  0  0  0
   10.7488   -3.3872   -0.6128 H   0  0  0  0  0
    9.3993   -4.4406   -0.5296 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  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 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 26 46  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>
78510-28-8

>  <PubChem CID>
23662455

>  <Formula>
C21H15N2NaO6S

>  <Molecular Weight>
446.409000

>  <IUPAC Name>
sodium;1-amino-4-(3-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C21H16N2O6S.Na/c1-29-12-6-4-5-11(9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1

>  <InChI Key>
JPTNNWGUNYMLDB-UHFFFAOYSA-M

