72172
  -OEChem-05082410562D

 46 46  0     1  0  0  0  0  0999 V2000
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 40  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  2  0  0  0  0
  9  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
 10  6  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCILAAgCIAiHSGAICAAAgAAAIiIHIAIgKMDqA0TGEYAAklgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGGGPCQERPFHOB-RDBSUJKOSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
308.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
9  5  6
10  6  6

$$$$