111299
  -OEChem-05302104202D

 39 39  0     1  0  0  0  0  0999 V2000
    5.4641   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  8  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
 12  7  1  6  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKIDKAkTGEYAAklgCYiAec36KOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(1<I>S</I>)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenyl-ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHHOHZPNYFQJKL-QWRGUYRKSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
294.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
130

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
8  6  6
12  7  6

$$$$
