
 CHEMBL331250

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.1103   -0.8292   -0.0369 C   0  0  0  0  0
    2.4972   -0.2589   -0.0285 C   0  0  0  0  0
    2.7431    1.1051    0.0816 C   0  0  0  0  0
    4.0725    1.5472    0.0848 C   0  0  0  0  0
    5.1305    0.6227   -0.0057 C   0  0  0  0  0
    4.7858   -0.7273   -0.1384 C   0  0  0  0  0
    3.4982   -1.1587   -0.1323 N   0  0  0  0  0
    5.8043   -1.7038   -0.1793 N   0  0  0  0  0
    5.4517   -2.7726   -0.7195 N   0  0  0  0  0
    6.4848   -3.7369   -0.7437 C   0  0  0  0  0
    7.8461   -3.4422   -0.5710 C   0  0  0  0  0
    8.8157   -4.4493   -0.6197 C   0  0  0  0  0
    8.4555   -5.7813   -0.8553 C   0  0  0  0  0
    7.1001   -6.0810   -1.0375 C   0  0  0  0  0
    6.1308   -5.0707   -0.9815 C   0  0  0  0  0
    9.7079   -7.0128   -0.9456 P   0  0  0  0  0
   10.8717   -6.9531   -0.0105 O   0  0  0  0  0
    8.9962   -8.4513   -0.8950 O   0  0  0  0  0
   10.1753   -7.0377   -2.4836 O   0  0  0  0  0
    6.5929    1.0141    0.0010 C   0  0  0  0  0
    7.3207    1.3753   -1.5966 P   0  0  0  0  0
    7.1691    0.3267   -2.6464 O   0  0  0  0  0
    6.8025    2.8230   -2.0430 O   0  0  0  0  0
    8.8553    1.7142   -1.2766 O   0  0  0  0  0
    4.2996    3.0111    0.1824 C   0  0  0  0  0
    5.3790    3.5275   -0.0901 O   0  0  0  0  0
    1.7359    2.0259    0.1801 O   0  0  0  0  0
    1.1366   -1.9218   -0.1045 H   0  0  0  0  0
    0.5496   -0.4525   -0.8979 H   0  0  0  0  0
    0.5844   -0.5633    0.8854 H   0  0  0  0  0
    8.1684   -2.4182   -0.4000 H   0  0  0  0  0
    9.8639   -4.1908   -0.4728 H   0  0  0  0  0
    6.7901   -7.1089   -1.2203 H   0  0  0  0  0
    5.0826   -5.3258   -1.1236 H   0  0  0  0  0
    9.6798   -9.1467   -0.8412 H   0  0  0  0  0
    9.5133   -6.6719   -3.0988 H   0  0  0  0  0
    7.1837    0.1999    0.4389 H   0  0  0  0  0
    6.7676    1.8377    0.7009 H   0  0  0  0  0
    6.3828    3.3463   -1.3157 H   0  0  0  0  0
    9.3523    1.8481   -2.1070 H   0  0  0  0  0
    3.4451    3.6391    0.4858 H   0  0  0  0  0
    0.8668    1.5980    0.0936 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331250

>  <PubChem CID>
135500108

>  <Formula>
C14H15N3O8P2

>  <Molecular Weight>
415.235000

>  <IUPAC Name>
[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)pyridin-2-yl]diazenyl]phenyl]phosphonic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)P(=O)(O)O)CP(=O)(O)O)C=O)O

>  <Isomeric SMILES>
CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)P(=O)(O)O)CP(=O)(O)O)C=O)O

>  <InChI Std. ID>
InChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)

>  <InChI Key>
GDDSBXNCKXRFIS-UHFFFAOYSA-N

