68740
  -OEChem-08092309012D

 26 26  0     0  0  0  0  0  0999 V2000
    3.1200   -1.1166    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -1.4826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -2.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -0.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -2.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    2.9239    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  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAMAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHggACCAAAADBggQtkBcMEhCgQBAnZIAAgC0REqAJQAAYMACCSAAACAAQAAAIAAKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[1-hydroxy-2-(1-imidazolyl)-1-phosphonoethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

> <PUBCHEM_IUPAC_NAME>
(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-imidazol-1-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
XRASPMIURGNCCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
271.99632466

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10N2O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.99632466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
10  15  8
11  15  8
11  16  8
14  16  8

$$$$
