6437356
  -OEChem-05092400542D

 31 31  0     1  0  0  0  0  0999 V2000
    6.8671   -2.2985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7015    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  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 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACAPAAhCIQCDSCICAAAAAAAAIAIGIAAACQAgAASAUQAACEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-phosphonoprop-2-enyl]-2-piperazinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+

> <PUBCHEM_IUPAC_INCHIKEY>
VZXMZMJSGLFKQI-ORCRQEGFSA-N

> <PUBCHEM_XLOGP3_AA>
-7

> <PUBCHEM_EXACT_MASS>
250.07185858

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N2O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
250.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC(N1)C(=O)O)CC=CP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.07185858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  14  3

$$$$