151410
  -OEChem-05302104212D

 44 44  0     1  0  0  0  0  0999 V2000
    6.0010   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  2  0  0  0  0
 10  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  8  5  1  6  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAklgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCZYYEFXOBKCNQ-STQMWFEESA-N

> <PUBCHEM_XLOGP3>
-2.7

> <PUBCHEM_EXACT_MASS>
293.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
293.36

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.17394160

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
10  4  6
8  5  6

$$$$
