
 CHEMBL1672106

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7803    0.6758    0.7095 C   0  0  0  0  0
    3.8761   -0.7051    0.5527 C   0  0  0  0  0
    2.7221   -1.4642    0.3545 C   0  0  0  0  0
    1.4666   -0.8404    0.3115 C   0  0  0  0  0
    1.3711    0.5356    0.4600 C   0  0  0  0  0
    2.5314    1.2973    0.6616 C   0  0  0  0  0
    0.0591    1.2004    0.4002 C   0  0  0  0  0
    0.0151    2.4228    0.5088 O   0  0  0  0  0
   -1.1816    0.4024    0.1805 C   0  0  0  0  0
   -1.0788   -0.9951    0.0166 C   0  0  0  0  0
    0.2541   -1.6505    0.1210 C   0  0  0  0  0
    0.3608   -2.8736    0.0684 O   0  0  0  0  0
   -2.2359   -1.7831   -0.2020 C   0  0  0  0  0
   -3.4596   -1.1104   -0.3485 C   0  0  0  0  0
   -3.5573    0.2774   -0.2086 C   0  0  0  0  0
   -2.4423    1.0582    0.0976 C   0  0  0  0  0
   -2.5478    2.4516    0.3053 N   0  0  0  0  0
   -3.6057    3.3754    0.3519 C   0  0  0  0  0
   -3.3380    4.6927   -0.0401 C   0  0  0  0  0
   -4.3566    5.6468   -0.1506 C   0  0  0  0  0
   -5.6850    5.3200    0.1199 C   0  0  0  0  0
   -5.9495    4.0148    0.5569 C   0  0  0  0  0
   -4.9244    3.0628    0.6787 C   0  0  0  0  0
   -6.7603    6.2083   -0.0742 N   0  0  0  0  0
   -6.8075    7.3104   -0.8923 C   0  0  0  0  0
   -5.8554    7.6999   -1.6708 N   0  0  0  0  0
   -6.0005    8.8048   -2.4546 C   0  0  0  0  0
   -5.0938    9.2420   -3.1587 O   0  0  0  0  0
   -7.1966    9.4506   -2.4402 N   0  0  0  0  0
   -8.1956    9.1099   -1.6038 C   0  0  0  0  0
   -9.2307    9.7620   -1.5110 O   0  0  0  0  0
   -7.9833    8.0026   -0.8500 N   0  0  0  0  0
   -4.9719   -2.0052   -0.7613 S   0  0  0  0  0
   -4.8722   -2.0602   -2.2216 O   0  0  0  0  0
   -4.7361   -3.3371   -0.2000 O   0  0  0  0  0
   -6.0475   -1.2270   -0.1827 O   0  0  0  0  0
   -2.1489   -3.1903   -0.4608 N   0  0  0  0  0
   -3.6945   -3.8798   -2.3736 Na  0  0  0  0  0
    4.6774    1.2703    0.8690 H   0  0  0  0  0
    4.8485   -1.1917    0.5879 H   0  0  0  0  0
    2.8072   -2.5431    0.2361 H   0  0  0  0  0
    2.4681    2.3778    0.7830 H   0  0  0  0  0
   -4.5260    0.7311   -0.3929 H   0  0  0  0  0
   -1.6283    2.9050    0.3765 H   0  0  0  0  0
   -2.3241    4.9913   -0.2982 H   0  0  0  0  0
   -4.0768    6.6482   -0.4644 H   0  0  0  0  0
   -6.9648    3.6997    0.7866 H   0  0  0  0  0
   -5.1934    2.0776    1.0482 H   0  0  0  0  0
   -7.6261    5.8862    0.3336 H   0  0  0  0  0
   -7.2807   10.2803   -3.0019 H   0  0  0  0  0
   -8.7265    7.7483   -0.2206 H   0  0  0  0  0
   -1.2488   -3.5470   -0.0949 H   0  0  0  0  0
   -2.9279   -3.6335    0.0661 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 46  1  0  0  0
 21 22  1  0  0  0
 21 24  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 32  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 51  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 37 52  1  0  0  0
 37 53  1  0  0  0
M  CHG  2  36  -1  38   1
M  END

>  <Chemical Name>
CHEMBL1672106

>  <PubChem CID>
53326684

>  <Formula>
C23H15N6NaO7S

>  <Molecular Weight>
542.458000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C23H16N6O7S.Na/c24-18-15(37(34,35)36)9-14(16-17(18)20(31)13-4-2-1-3-12(13)19(16)30)25-10-5-7-11(8-6-10)26-21-27-22(32)29-23(33)28-21;/h1-9,25H,24H2,(H,34,35,36)(H3,26,27,28,29,32,33);/q;+1/p-1

>  <InChI Key>
GJMBLLXANUDGDH-UHFFFAOYSA-M

