38078
 OpenBabel05082101102D

 31 29  0  0  0  0  0  0  0  0999 V2000
    1.4030    1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    7.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    5.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    5.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    5.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.1900    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  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38078

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjBgAQCCALAAhAIQACQCIAAAAAAAAAAAICIAAACAAAAACAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(phosphonomethylamino)acetic acid;propan-2-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(phosphonomethylamino)acetic acid;2-propanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(phosphonomethylamino)acetic acid;propan-2-amine

>  <PUBCHEM_IUPAC_NAME>
2-(phosphonomethylamino)acetic acid;propan-2-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phosphonomethylamino)ethanoic acid;propan-2-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isopropylamine;2-(phosphonomethylamino)acetic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZEKANFGSDXODPD-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
228.087509

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H17N2O5P

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N.C(C(=O)O)NCP(=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N.C(C(=O)O)NCP(=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
133

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.087509

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
