96814
  -OEChem-05302104192D

 33 33  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  9  5  1  6  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQyCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAklgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMNVYXHOSHNURL-WPRPVWTQSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
236.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

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

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
13  16  8
15  17  8
16  17  8
6  4  6
9  5  6
8  12  8
8  13  8

$$$$
