2088
  -OEChem-05231317182D

 27 26  0     0  0  0  0  0  0999 V2000
    5.1350   -0.5880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    2.5880    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 11  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 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  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 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACADBgAQAAABAAhAAQAAAAIAAAAAAAAAAAIAAAAAAAAAAgAAAQAAEEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <PUBCHEM_IUPAC_NAME>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-azanyl-1-oxidanyl-1-phosphono-butyl)phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
OGSPWJRAVKPPFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-6.5

> <PUBCHEM_EXACT_MASS>
249.016725

> <PUBCHEM_MOLECULAR_FORMULA>
C4H13NO7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
249.096044

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

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

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.016725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$