
 CHEMBL1672105

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.9257    0.8054    0.1164 C   0  0  0  0  0
    4.0739   -0.5739   -0.0108 C   0  0  0  0  0
    2.9535   -1.4031    0.0622 C   0  0  0  0  0
    1.6787   -0.8533    0.2641 C   0  0  0  0  0
    1.5332    0.5183    0.4051 C   0  0  0  0  0
    2.6587    1.3524    0.3260 C   0  0  0  0  0
    0.2081    1.0987    0.6736 C   0  0  0  0  0
    0.1372    2.2988    0.9297 O   0  0  0  0  0
   -1.0078    0.2384    0.6345 C   0  0  0  0  0
   -0.8635   -1.1479    0.4173 C   0  0  0  0  0
    0.5057   -1.7369    0.3570 C   0  0  0  0  0
    0.7015   -2.9474    0.4303 O   0  0  0  0  0
   -1.9952   -1.9924    0.3149 C   0  0  0  0  0
   -3.2556   -1.3987    0.4775 C   0  0  0  0  0
   -3.3941   -0.0298    0.7581 C   0  0  0  0  0
   -2.2901    0.8198    0.8046 C   0  0  0  0  0
   -2.4400    2.2031    1.0475 N   0  0  0  0  0
   -3.5148    3.1030    0.9393 C   0  0  0  0  0
   -4.6341    2.8938    0.1229 C   0  0  0  0  0
   -5.7054    3.8080    0.0669 C   0  0  0  0  0
   -5.6414    4.9395    0.8844 C   0  0  0  0  0
   -4.5432    5.1633    1.7151 C   0  0  0  0  0
   -3.4889    4.2536    1.7361 C   0  0  0  0  0
   -6.7435    3.5632   -0.8455 N   0  0  0  0  0
   -7.7485    4.3641   -1.3798 C   0  0  0  0  0
   -8.4017    3.8483   -2.4134 N   0  0  0  0  0
   -9.3155    4.6444   -2.9534 C   0  0  0  0  0
   -9.6557    5.8623   -2.5799 N   0  0  0  0  0
   -8.9494    6.2467   -1.5363 C   0  0  0  0  0
   -7.9971    5.5773   -0.9042 N   0  0  0  0  0
   -9.2906    7.8093   -0.9330 Cl  0  0  0  0  0
  -10.1231    4.0345   -4.3305 Cl  0  0  0  0  0
   -4.8104   -2.3430    0.4514 S   0  0  0  0  0
   -5.4543   -1.8192   -0.7493 O   0  0  0  0  0
   -4.3803   -3.7393    0.3864 O   0  0  0  0  0
   -5.4246   -1.9525    1.7176 O   0  0  0  0  0
   -1.8540   -3.3051   -0.1837 N   0  0  0  0  0
    4.7955    1.4555    0.0601 H   0  0  0  0  0
    5.0596   -1.0067   -0.1636 H   0  0  0  0  0
    3.0755   -2.4809   -0.0335 H   0  0  0  0  0
    2.5517    2.4303    0.4338 H   0  0  0  0  0
   -4.3975    0.3418    0.9550 H   0  0  0  0  0
   -1.5403    2.6771    1.1822 H   0  0  0  0  0
   -4.6593    2.0220   -0.5270 H   0  0  0  0  0
   -6.4460    5.6665    0.9029 H   0  0  0  0  0
   -4.5132    6.0447    2.3489 H   0  0  0  0  0
   -2.6451    4.4361    2.3968 H   0  0  0  0  0
   -6.7110    2.6665   -1.3171 H   0  0  0  0  0
   -0.9888   -3.7580    0.1159 H   0  0  0  0  0
   -2.6956   -3.8751    0.0229 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  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 41  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 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  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 49  1  0  0  0
 37 50  1  0  0  0
M  CHG  1  36  -1
M  END

>  <Chemical Name>
CHEMBL1672105

>  <PubChem CID>
91932506

>  <Formula>
C23H13Cl2N6O5S-

>  <Molecular Weight>
556.354000

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

>  <XlogP>
5.3

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C23H14Cl2N6O5S/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)/p-1

>  <InChI Key>
BLCUJFVIEUPNOP-UHFFFAOYSA-M

