6918236
  -OEChem-04262412162D

 30 31  0     1  0  0  0  0  0999 V2000
    7.6822   -0.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -2.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    0.2653    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1632    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    2.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    1.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412   -1.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAFgAAAAAHggQCCAACAzJgAQAAAPAABCIQIRQQIAAAAAgAAAACIGIAEgAAAgAwCAEAAAAEACAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[8,9-bis(oxidanylidene)-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl]ethylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(8,9-diketo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BDABGOLMYNHHTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
260.05620852

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
260.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.05620852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  13  8
10  16  8
13  17  8
16  17  8

$$$$