339
  -OEChem-12040710492D

 15 14  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAgQCCAAAADJAAQAAABAABAAQAAAAIAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
2-aminoethylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminoethylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethylphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H

> <PUBCHEM_CACTVS_XLOGP>
-2.1

> <PUBCHEM_EXACT_MASS>
125.02418

> <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO3P

> <PUBCHEM_MOLECULAR_WEIGHT>
125.063581

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.02418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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_SUBSTANCE_ID>
8143201

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:15573

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2-Aminoethyl)phosphonate
(2-aminoethyl)phosphonic acid
2-Aminoethylphosphonate
CHEBI:15573
Ciliatine

> <PUBCHEM_XREF_EXT_ID>
CHEBI:15573

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15573

> <PUBCHEM_CID_ASSOCIATIONS>
339  1

$$$$