10222114
  -OEChem-06282409272D

 56 56  0     1  0  0  0  0  0999 V2000
    8.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.5369    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
    6.5571    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 28  2  0  0  0  0
 11  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
 13  7  1  1  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10222114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQyCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUIAAglgCYiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N4O5/c1-12(2)8-14(18(27)21-11-17(25)26)23-19(28)15(22-16(24)10-20)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)/t14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEZDRVHTDXTVLT-GJZGRUSLSA-N

> <PUBCHEM_XLOGP3>
-1.9

> <PUBCHEM_EXACT_MASS>
392.20597001

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

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

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

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.20597001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
19  21  8
19  22  8
21  25  8
22  26  8
25  27  8
26  27  8
11  6  6
13  7  5

$$$$
