7009597
  -OEChem-05302104282D

 34 34  0     1  0  0  0  0  0999 V2000
    3.7320    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  7  5  1  6  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  9  6  1  6  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKcDaAkTGUYAAmtgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-phenyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-ammonio-3-hydroxy-1-oxopropyl]amino]-3-phenylpropanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azaniumyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-ammonio-3-hydroxy-propanoyl]amino]-3-phenyl-propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPQRSMGDOHLTBE-UWVGGRQHSA-N

> <PUBCHEM_XLOGP3>
-2

> <PUBCHEM_EXACT_MASS>
252.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)[O-])NC(=O)C(CO)[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)[C@H](CO)[NH3+]

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
7  5  6
9  6  6

$$$$
