1641
  -OEChem-04242413182D

 28 28  0     1  0  0  0  0  0999 V2000
    4.2690   -3.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAIEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAoQCCAADQLJGCQwAIBAABCAQiBCAIACAAAgBQAIiIAAAogIICKBkxGAIAAgkAAIiAcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-azanyl-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
VSGNGLJPOGUDON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
249.0321580

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13ClNO3P

> <PUBCHEM_MOLECULAR_WEIGHT>
249.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0321580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
7  10  3
9  11  8
9  12  8

$$$$