13211563
  -OEChem-04262418572D

 41 40  0     0  0  0  0  0  0999 V2000
    6.3301    3.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13211563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAgQCCAACADJAAQCAALAABAAQAAAAIAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(heptylamino)-1-phosphono-ethyl]phosphonic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(heptylamino)-1-phosphonoethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[2-(heptylamino)-1-phosphonoethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(heptylamino)-1-phosphono-ethyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(heptylamino)-1-phosphono-ethyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
WRMHTOUCTOHPIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
303.10006145

> <PUBCHEM_MOLECULAR_FORMULA>
C9H23NO6P2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.10006145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$