
 PSB 06126

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.4790   -1.1339    6.2775 C   0  0  0  0  0
   -0.8797   -1.4155    6.2637 C   0  0  0  0  0
   -1.4944   -1.8262    5.0782 C   0  0  0  0  0
   -0.7679   -1.9631    3.8721 C   0  0  0  0  0
    0.6208   -1.6823    3.9080 C   0  0  0  0  0
    1.2256   -1.2684    5.1079 C   0  0  0  0  0
    1.3922   -1.8238    2.7454 C   0  0  0  0  0
    0.8103   -2.2372    1.5517 C   0  0  0  0  0
   -0.5558   -2.5114    1.5027 C   0  0  0  0  0
   -1.3640   -2.3784    2.6423 C   0  0  0  0  0
   -2.7567   -2.6518    2.5967 N   0  0  0  0  0
   -3.5385   -3.4154    1.7011 C   0  0  0  0  0
   -3.0081   -4.5632    1.1077 C   0  0  0  0  0
   -3.7477   -5.3192    0.1863 C   0  0  0  0  0
   -5.0678   -4.9812   -0.1437 C   0  0  0  0  0
   -5.6337   -3.8511    0.5037 C   0  0  0  0  0
   -4.8818   -3.0782    1.4102 C   0  0  0  0  0
   -5.5006   -1.8810    2.0414 C   0  0  0  0  0
   -4.9000   -1.2328    2.8946 O   0  0  0  0  0
   -6.8478   -1.4478    1.6383 C   0  0  0  0  0
   -7.3747   -0.2485    2.1381 C   0  0  0  0  0
   -8.6568    0.1618    1.7691 C   0  0  0  0  0
   -9.4173   -0.6253    0.9068 C   0  0  0  0  0
   -8.8944   -1.8208    0.4116 C   0  0  0  0  0
   -7.6032   -2.2292    0.7754 C   0  0  0  0  0
   -7.0604   -3.4952    0.2553 C   0  0  0  0  0
   -7.8138   -4.2496   -0.3547 O   0  0  0  0  0
   -5.7225   -5.5574   -1.2515 N   0  0  0  0  0
   -2.9045   -6.7547   -0.4790 S   0  0  0  0  0
   -3.6448   -7.1943   -1.6632 O   0  0  0  0  0
   -1.6064   -6.2545   -0.9345 O   0  0  0  0  0
   -2.8710   -7.7028    0.6155 O   0  0  0  0  0
   -1.7697   -7.1537   -2.9350 Na  0  0  0  0  0
    0.9614   -0.8162    7.1981 H   0  0  0  0  0
   -1.4679   -1.3228    7.1735 H   0  0  0  0  0
   -2.5578   -2.0528    5.1093 H   0  0  0  0  0
    2.2906   -1.0509    5.1401 H   0  0  0  0  0
    2.4595   -1.6146    2.7614 H   0  0  0  0  0
    1.4161   -2.3427    0.6580 H   0  0  0  0  0
   -0.9858   -2.8040    0.5499 H   0  0  0  0  0
   -3.2920   -1.8858    3.0266 H   0  0  0  0  0
   -2.0046   -4.8971    1.3704 H   0  0  0  0  0
   -6.7898    0.3698    2.8171 H   0  0  0  0  0
   -9.0625    1.0932    2.1583 H   0  0  0  0  0
  -10.4189   -0.3112    0.6217 H   0  0  0  0  0
   -9.4969   -2.4329   -0.2573 H   0  0  0  0  0
   -5.3882   -6.4987   -1.4887 H   0  0  0  0  0
   -6.7461   -5.5039   -1.1806 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 26  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  2  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
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
M  CHG  2  32  -1  33   1
M  END

>  <Chemical Name>
PSB 06126

>  <PubChem CID>
24868313

>  <Formula>
C24H15N2NaO5S

>  <Molecular Weight>
466.443000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C24H16N2O5S.Na/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27;/h1-12,26H,25H2,(H,29,30,31);/q;+1/p-1

>  <InChI Key>
BLOBABILSRPNHR-UHFFFAOYSA-M

