
 PSB-10211

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.8766    1.0121    0.4382 C   0  0  0  0  0
    4.0085   -0.3472    0.1608 C   0  0  0  0  0
    2.8825   -1.1726    0.1666 C   0  0  0  0  0
    1.6179   -0.6328    0.4378 C   0  0  0  0  0
    1.4845    0.7236    0.7000 C   0  0  0  0  0
    2.6177    1.5488    0.7106 C   0  0  0  0  0
    0.1555    1.3019    0.9520 C   0  0  0  0  0
    0.0765    2.4805    1.2859 O   0  0  0  0  0
   -1.0667    0.4720    0.7596 C   0  0  0  0  0
   -0.9278   -0.9094    0.5087 C   0  0  0  0  0
    0.4345   -1.5063    0.4528 C   0  0  0  0  0
    0.5895   -2.7244    0.4190 O   0  0  0  0  0
   -2.0682   -1.7336    0.3468 C   0  0  0  0  0
   -3.3207   -1.1010    0.3164 C   0  0  0  0  0
   -3.4528    0.2764    0.5175 C   0  0  0  0  0
   -2.3488    1.0798    0.8062 C   0  0  0  0  0
   -2.4969    2.4573    1.0836 N   0  0  0  0  0
   -3.5721    3.2642    1.5076 C   0  0  0  0  0
   -4.7833    2.7675    2.0058 C   0  0  0  0  0
   -5.8826    3.5996    2.2884 C   0  0  0  0  0
   -5.7252    4.9753    2.1106 C   0  0  0  0  0
   -4.5180    5.5016    1.6510 C   0  0  0  0  0
   -3.4591    4.6503    1.3380 C   0  0  0  0  0
   -7.0843    3.0025    2.6958 N   0  0  0  0  0
   -8.4116    3.4166    2.6093 C   0  0  0  0  0
   -8.7360    4.5982    2.1031 N   0  0  0  0  0
  -10.0372    4.8395    2.0318 C   0  0  0  0  0
  -11.0285    4.0602    2.4152 N   0  0  0  0  0
  -10.5733    2.9247    2.9056 C   0  0  0  0  0
   -9.3103    2.5364    3.0307 N   0  0  0  0  0
  -11.7536    1.8202    3.4592 Cl  0  0  0  0  0
  -10.4813    6.3474    1.3621 Cl  0  0  0  0  0
   -4.8336   -2.0311    0.0035 S   0  0  0  0  0
   -5.8718   -1.3152    0.7213 O   0  0  0  0  0
   -4.8760   -2.0227   -1.4581 O   0  0  0  0  0
   -4.5077   -3.3784    0.4772 O   0  0  0  0  0
   -1.9503   -3.1245    0.0248 N   0  0  0  0  0
   -3.7397   -3.8670   -1.7576 Na  0  0  0  0  0
    4.7535    1.6562    0.4410 H   0  0  0  0  0
    4.9888   -0.7659   -0.0564 H   0  0  0  0  0
    2.9960   -2.2342   -0.0443 H   0  0  0  0  0
    2.5239    2.6122    0.9245 H   0  0  0  0  0
   -4.4428    0.7111    0.4043 H   0  0  0  0  0
   -1.5931    2.9319    1.2068 H   0  0  0  0  0
   -4.8936    1.7046    2.1955 H   0  0  0  0  0
   -6.5328    5.6642    2.3386 H   0  0  0  0  0
   -4.4103    6.5751    1.5203 H   0  0  0  0  0
   -2.5398    5.0789    0.9453 H   0  0  0  0  0
   -7.0470    2.0096    2.8935 H   0  0  0  0  0
   -1.0147   -3.4603    0.3123 H   0  0  0  0  0
   -2.6718   -3.6178    0.5857 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  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 42  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 37  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 37 50  1  0  0  0
 37 51  1  0  0  0
M  CHG  2  36  -1  38   1
M  END

>  <Chemical Name>
PSB-10211

>  <PubChem CID>
53308118

>  <Formula>
C23H13Cl2N6NaO5S

>  <Molecular Weight>
579.344000

>  <IUPAC Name>
sodium;1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+]

>  <InChI Std. ID>
InChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-5-3-4-10(8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-6-1-2-7-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1

>  <InChI Key>
FZKKCSCTZRPZIE-UHFFFAOYSA-M

