
 CHEMBL118007

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.4906   -0.3723    1.3613 C   0  0  0  0  0
    3.0350   -1.7078    1.8673 C   0  0  0  0  0
    1.9795   -1.8515    2.7612 C   0  0  0  0  0
    1.6500   -3.1395    3.2115 C   0  0  0  0  0
    2.3966   -4.2531    2.7819 C   0  0  0  0  0
    3.4082   -4.0110    1.8496 C   0  0  0  0  0
    3.7240   -2.7691    1.4013 N   0  0  0  0  0
    4.1111   -5.0846    1.2716 N   0  0  0  0  0
    5.3410   -4.8766    1.2139 N   0  0  0  0  0
    6.0518   -5.9628    0.6530 C   0  0  0  0  0
    7.4129   -5.7769    0.3692 C   0  0  0  0  0
    8.2058   -6.8171   -0.1425 C   0  0  0  0  0
    7.6153   -8.0647   -0.3757 C   0  0  0  0  0
    6.2545   -8.2723   -0.1307 C   0  0  0  0  0
    5.4888   -7.2234    0.3943 C   0  0  0  0  0
    5.6251   -9.6209   -0.3791 C   0  0  0  0  0
    5.5456  -10.7685    0.9859 P   0  0  0  0  0
    4.9723  -12.1204    0.7176 O   0  0  0  0  0
    7.0233  -10.8700    1.5986 O   0  0  0  0  0
    4.7659  -10.0238    2.1718 O   0  0  0  0  0
    9.6825   -6.6208   -0.3950 C   0  0  0  0  0
   10.2940   -6.8534   -2.0575 P   0  0  0  0  0
    9.8120   -5.9528   -3.1443 O   0  0  0  0  0
   11.8940   -6.8047   -1.9351 O   0  0  0  0  0
   10.0910   -8.4001   -2.4323 O   0  0  0  0  0
    2.1224   -5.6719    3.2302 C   0  0  0  0  0
    0.8611   -6.5856    2.3663 P   0  0  0  0  0
    0.4660   -7.9245    2.9000 O   0  0  0  0  0
   -0.4059   -5.6257    2.1674 O   0  0  0  0  0
    1.3559   -6.7119    0.8461 O   0  0  0  0  0
    0.4928   -3.2540    4.1368 C   0  0  0  0  0
    0.2739   -4.2426    4.8244 O   0  0  0  0  0
    1.2681   -0.7796    3.2288 O   0  0  0  0  0
    4.3183   -0.4841    0.6529 H   0  0  0  0  0
    3.8439    0.2460    2.1927 H   0  0  0  0  0
    2.6742    0.1418    0.8450 H   0  0  0  0  0
    7.8536   -4.8013    0.5683 H   0  0  0  0  0
    8.2225   -8.8914   -0.7419 H   0  0  0  0  0
    4.4389   -7.3990    0.6153 H   0  0  0  0  0
    6.1581  -10.1095   -1.2032 H   0  0  0  0  0
    4.6042   -9.4642   -0.7517 H   0  0  0  0  0
    7.1226  -11.5977    2.2383 H   0  0  0  0  0
    4.4905  -10.6241    2.8888 H   0  0  0  0  0
   10.2260   -7.2970    0.2764 H   0  0  0  0  0
    9.9695   -5.6071   -0.0907 H   0  0  0  0  0
   12.3364   -6.7438   -2.8015 H   0  0  0  0  0
   10.2177   -8.5736   -3.3832 H   0  0  0  0  0
    1.9195   -5.6878    4.3046 H   0  0  0  0  0
    3.0458   -6.2616    3.1630 H   0  0  0  0  0
   -1.2159   -6.1227    1.9533 H   0  0  0  0  0
    0.8356   -7.3595    0.3377 H   0  0  0  0  0
   -0.1836   -2.3861    4.1953 H   0  0  0  0  0
    1.6376    0.0529    2.8903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 26  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 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118007

>  <PubChem CID>
135475353

>  <Formula>
C16H20N3O11P3

>  <Molecular Weight>
523.267000

>  <IUPAC Name>
[2-[[3,5-bis(phosphonomethyl)phenyl]diazenyl]-4-formyl-5-hydroxy-6-methylpyridin-3-yl]methylphosphonic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
14

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

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

>  <InChI Std. ID>
InChI=1S/C16H20N3O11P3/c1-9-15(21)13(5-20)14(8-33(28,29)30)16(17-9)19-18-12-3-10(6-31(22,23)24)2-11(4-12)7-32(25,26)27/h2-5,21H,6-8H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)

>  <InChI Key>
AKJAONLVCOKUIC-UHFFFAOYSA-N

