123982
  -OEChem-04242422242D

 39 39  0     1  0  0  0  0  0999 V2000
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
 13  6  1  6  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADSjBmAQyCILQAgCIAiHSGAACAAAgAAAoiIGIAIgKIDKAkTCEYAAglgCYiAcdiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R)-4-(hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</I>)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R)-4-(oxidanylamino)-4-oxidanylidene-2-(phenylmethyl)butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-keto-butanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJCFZTVYDSKXNM-GXSJLCMTSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
294.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)CC(=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)NO

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
18  21  8
19  21  8
13  6  6
8  10  5

$$$$