
 CID 136908877

 71 73  0  0  0  0  0  0  0  0999 V2000
   -4.9906    6.5530    6.6269 C   0  0  0  0  0
   -3.8622    6.7899    7.4166 C   0  0  0  0  0
   -2.6873    6.0579    7.2139 C   0  0  0  0  0
   -2.6400    5.0927    6.2063 C   0  0  0  0  0
   -3.7801    4.8410    5.4478 C   0  0  0  0  0
   -4.9576    5.5653    5.6458 C   0  0  0  0  0
   -3.7275    3.8008    4.4225 C   0  0  0  0  0
   -4.7378    3.2365    4.0245 O   0  0  0  0  0
   -2.4164    3.4499    3.8553 C   0  0  0  0  0
   -1.2487    3.6652    4.6016 C   0  0  0  0  0
   -1.3915    4.3453    5.9226 C   0  0  0  0  0
   -0.4889    4.3022    6.7503 O   0  0  0  0  0
    0.0116    3.2103    4.1218 C   0  0  0  0  0
    0.0415    2.6638    2.8303 C   0  0  0  0  0
   -1.1094    2.5936    2.0415 C   0  0  0  0  0
   -2.3506    2.9016    2.5714 C   0  0  0  0  0
   -3.4635    2.6410    1.7406 N   0  0  0  0  0
   -4.0309    3.5891    0.8382 C   0  0  0  0  0
   -4.6473    3.0870   -0.3020 C   0  0  0  0  0
   -5.5309    3.8753   -1.0550 C   0  0  0  0  0
   -5.9166    5.1341   -0.6038 C   0  0  0  0  0
   -5.1919    5.6704    0.4752 C   0  0  0  0  0
   -4.2468    4.9213    1.1810 C   0  0  0  0  0
   -7.0013    5.9284   -1.0161 N   0  0  0  0  0
   -8.2156    5.5325   -0.7590 C   0  0  0  0  0
   -9.2049    6.4731   -0.7168 N   0  0  0  0  0
  -10.3779    6.2871   -0.0602 C   0  0  0  0  0
  -10.7979    5.1739    0.4353 N   0  0  0  0  0
   -9.9801    4.0899    0.1650 C   0  0  0  0  0
  -10.5612    2.9755    0.4666 N   0  0  0  0  0
  -10.0225    1.6967    0.2687 C   0  0  0  0  0
  -10.8991    0.6872   -0.1502 C   0  0  0  0  0
  -10.4408   -0.6237   -0.3151 C   0  0  0  0  0
   -9.1072   -0.9506   -0.0626 C   0  0  0  0  0
   -8.2356    0.0397    0.3801 C   0  0  0  0  0
   -8.6991    1.3462    0.5708 C   0  0  0  0  0
  -11.6007   -1.9458   -0.7483 S   0  0  0  0  0
  -11.0049   -3.1195   -0.1076 O   0  0  0  0  0
  -12.8601   -1.5030   -0.1589 O   0  0  0  0  0
  -11.5436   -1.9427   -2.2068 O   0  0  0  0  0
   -8.7201    4.3146   -0.3586 N   0  0  0  0  0
  -11.3132    7.7005    0.1740 Cl  0  0  0  0  0
   -6.1447    3.1630   -2.5797 S   0  0  0  0  0
   -5.9784    4.2409   -3.5437 O   0  0  0  0  0
   -5.2327    2.0314   -2.7819 O   0  0  0  0  0
   -7.5014    2.8211   -2.1722 O   0  0  0  0  0
    1.4226    1.8035    2.1567 S   0  0  0  0  0
    1.4196    2.0004    0.6853 O   0  0  0  0  0
    2.6547    2.0574    2.8359 O   0  0  0  0  0
    1.0093    0.3782    2.0962 O   0  0  0  0  0
    1.1894    3.5199    4.8053 N   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
   -5.8993    7.1323    6.7809 H   0  0  0  0  0
   -3.9009    7.5519    8.1927 H   0  0  0  0  0
   -1.8154    6.2541    7.8341 H   0  0  0  0  0
   -5.8399    5.3723    5.0362 H   0  0  0  0  0
   -1.0904    2.2437    1.0173 H   0  0  0  0  0
   -4.2727    2.4648    2.3769 H   0  0  0  0  0
   -4.4967    2.0493   -0.5872 H   0  0  0  0  0
   -5.4346    6.6754    0.8171 H   0  0  0  0  0
   -3.7935    5.3721    2.0550 H   0  0  0  0  0
   -8.9284    7.4143   -0.9422 H   0  0  0  0  0
  -11.9466    0.9153   -0.3337 H   0  0  0  0  0
   -8.7729   -1.9747   -0.2009 H   0  0  0  0  0
   -7.2006   -0.2066    0.5844 H   0  0  0  0  0
   -8.0142    2.0915    0.9593 H   0  0  0  0  0
   -8.3170    3.5121   -0.8595 H   0  0  0  0  0
    2.0400    2.9918    4.6022 H   0  0  0  0  0
    1.0625    3.7162    5.8083 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 55  1  0  0  0
  2  3  1  0  0  0
  2 56  1  0  0  0
  3  4  2  0  0  0
  3 57  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 58  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 51  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 25 41  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 42  1  0  0  0
 28 29  1  0  0  0
 29 41  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 37 40  1  0  0  0
 37 39  2  0  0  0
 37 38  2  0  0  0
 41 69  1  0  0  0
 43 46  1  0  0  0
 43 45  2  0  0  0
 43 44  2  0  0  0
 47 50  1  0  0  0
 47 49  2  0  0  0
 47 48  2  0  0  0
 51 70  1  0  0  0
 51 71  1  0  0  0
M  CHG  6  40  -1  46  -1  50  -1  52   1  53   1  54   1
M  END

>  <Chemical Name>
CID 136908877

>  <PubChem CID>
136908877

>  <Formula>
C29H17ClN7Na3O11S3

>  <Molecular Weight>
840.092000

>  <IUPAC Name>
trisodium;1-amino-4-[4-[[6-chloro-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)N=C5NC(=NC(=NC6=CC(=CC=C6)S(=O)(=O)[O-])N5)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)N=C5NC(=NC(=NC6=CC(=CC=C6)S(=O)(=O)[O-])N5)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C29H20ClN7O11S3.3Na/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39;;;/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;/q;3*+1/p-3

>  <InChI Key>
VZPXDCIISFTYOM-UHFFFAOYSA-K

