2734570
 OpenBabel05082101102D

 33 31  0  0  0  0  0  0  0  0999 V2000
    3.5010    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2734570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
222

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggACAAACACIgAAACAAAAiAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[bis(2-carboxyethyl)phosphino]propanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[bis(3-hydroxy-3-oxopropyl)phosphanyl]propanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[bis(2-carboxyethyl)phosphino]propionic acid;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15O6P.ClH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H

>  <PUBCHEM_IUPAC_INCHIKEY>
PBVAJRFEEOIAGW-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
286.037303

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16ClO6P

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.64

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O.Cl

>  <PUBCHEM_CACTVS_TPSA>
112

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.037303

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
