11430354
  -OEChem-05102418292D

 40 41  0     0  0  0  0  0  0999 V2000
    8.9282   -1.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  CHG  2   9  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
11430354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIcCCAADA6hkCIzwIJyQRCpQ65y54CSBAAgBwA4iAEwZtoIJDKJ09GAMABimAAIyQcYAAAAAABAAAQAABAAAIAACAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-2-[(2-chloro-5-nitro-phenyl)hydrazono]-4-formyl-6-methyl-5-oxo-3-pyridyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2Z)-2-[(2-chloro-5-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxo-3-pyridinyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>)-2-[(2-chloro-5-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2Z)-2-[(2-chloro-5-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-2-[(2-chloranyl-5-nitro-phenyl)hydrazinylidene]-4-methanoyl-6-methyl-5-oxidanylidene-pyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2Z)-2-[(2-chloro-5-nitro-phenyl)hydrazono]-4-formyl-5-keto-6-methyl-3-pyridyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,17H,6H2,1H3,(H2,24,25,26)/b18-14-

> <PUBCHEM_IUPAC_INCHIKEY>
LPTDREHHTXXPLY-JXAWBTAJSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
430.0081280

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12ClN4O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
430.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NNC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=C(C1=O)C=O)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=N/C(=N\NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)/C(=C(C1=O)C=O)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.0081280

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$