
 CHEMBL477339

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2910    0.4641    0.4774 C   0  0  0  0  0
    2.7538    0.2088    0.2685 C   0  0  0  0  0
    3.6319    1.2948    0.1646 C   0  0  0  0  0
    5.0223    1.1362   -0.0441 C   0  0  0  0  0
    5.5443   -0.1797   -0.1638 C   0  0  0  0  0
    4.6722   -1.2855    0.0199 C   0  0  0  0  0
    3.2903   -1.0767    0.2359 C   0  0  0  0  0
    2.4096   -2.1201    0.4259 O   0  0  0  0  0
    5.1787   -2.6880    0.0221 C   0  0  0  0  0
    4.4095   -3.6156    0.3029 O   0  0  0  0  0
    7.0161   -0.4010   -0.4830 C   0  0  0  0  0
    7.1026   -1.1629   -1.6720 O   0  0  0  0  0
    8.5072   -1.9797   -1.8871 P   0  0  0  0  0
    9.5817   -0.9116   -1.8003 O   0  0  0  0  0
    8.5194   -2.9743   -0.7327 O   0  0  0  0  0
    8.3406   -2.6212   -3.2563 O   0  0  0  0  0
    5.8971    2.2559   -0.1268 N   0  0  0  0  0
    5.3276    3.3543    0.0642 N   0  0  0  0  0
    6.1818    4.4830    0.0022 C   0  0  0  0  0
    5.8006    5.7169    0.5706 C   0  0  0  0  0
    6.6294    6.8577    0.4861 C   0  0  0  0  0
    7.8582    6.7704   -0.1751 C   0  0  0  0  0
    8.2525    5.5685   -0.7651 C   0  0  0  0  0
    7.4214    4.4430   -0.6747 C   0  0  0  0  0
    8.9260    8.2326   -0.3438 S   0  0  0  0  0
    9.6017    8.0254   -1.6240 O   0  0  0  0  0
    7.9951    9.3595   -0.3378 O   0  0  0  0  0
    9.7923    8.1406    0.8303 O   0  0  0  0  0
    4.2034    5.8621    1.4209 S   0  0  0  0  0
    4.2666    4.8531    2.4760 O   0  0  0  0  0
    4.1825    7.2356    1.9287 O   0  0  0  0  0
    3.2242    5.6129    0.3636 O   0  0  0  0  0
    0.6779   -0.3583    0.0942 H   0  0  0  0  0
    0.9755    1.3634   -0.0630 H   0  0  0  0  0
    1.0784    0.5975    1.5422 H   0  0  0  0  0
    3.2218    2.3028    0.2498 H   0  0  0  0  0
    2.9528   -2.9421    0.3987 H   0  0  0  0  0
    6.2339   -2.8860   -0.1910 H   0  0  0  0  0
    7.4876   -0.9100    0.3656 H   0  0  0  0  0
    7.5507    0.5396   -0.6406 H   0  0  0  0  0
    6.3190    7.8021    0.9253 H   0  0  0  0  0
    9.1989    5.5043   -1.2955 H   0  0  0  0  0
    7.7501    3.5199   -1.1507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
M  CHG  4  15  -1  16  -1  28  -1  32  -1
M  END

>  <Chemical Name>
CHEMBL477339

>  <PubChem CID>
136126657

>  <Formula>
C15H11N2O12PS2-4

>  <Molecular Weight>
506.349000

>  <IUPAC Name>
4-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonatooxymethyl)phenyl]diazenyl]benzene-1,3-disulfonate

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1=CC(=C(C(=C1O)C=O)COP(=O)([O-])[O-])N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1O)C=O)COP(=O)([O-])[O-])N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C15H15N2O12PS2/c1-8-4-13(11(7-29-30(20,21)22)10(6-18)15(8)19)17-16-12-3-2-9(31(23,24)25)5-14(12)32(26,27)28/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4

>  <InChI Key>
FFLAALLXNFGXRL-UHFFFAOYSA-J

