10127315
  -OEChem-08092309022D

 74 74  0     1  0  0  0  0  0999 V2000
   10.3312   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    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
   12.0632    0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0000    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
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    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
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    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
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   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
   10.9851    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    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 31  1  0  0  0  0
  3 74  1  0  0  0  0
  4 31  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
 13  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  1  0  0  0  0
 23  7  1  6  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 29  2  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10127315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAADyjBgAQCCAPAAgCIAiHSGACAAAAgAAAACIGIAEgARBIAgSAUUAAAlgCIEYMYCAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,4S)-4-[[(2S)-2-[[(2R)-1-isopropylpiperidine-2-carbonyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,4S)-4-[[(2S)-3,3-dimethyl-1-oxo-2-[[oxo-[(2R)-1-propan-2-yl-2-piperidinyl]methyl]amino]butyl]-methylamino]-2,5-dimethyl-2-hexenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,4<I>S</I>)-4-[[(2<I>S</I>)-3,3-dimethyl-2-[[(2<I>R</I>)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidin-2-yl]carbonylamino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,4S)-4-[[(2S)-2-[[(2R)-1-isopropylpipecoloyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)/b17-14+/t18-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWYMMXUDTATKLG-PGLMLKKXSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
437.32535686

> <PUBCHEM_MOLECULAR_FORMULA>
C24H43N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C1CCCCN1C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]1CCCCN1C(C)C

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.32535686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  6  5
23  7  6
8  16  5

$$$$
