45378904
  -OEChem-04242422482D

 84 84  0     1  0  0  0  0  0999 V2000
    8.1987    0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    2.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    3.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    1.4235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1987    1.4235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9058    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717    1.8718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4916    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3553   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3212   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5800   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2519    3.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5460   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9930    3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8048   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7707   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0295   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683    5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2543   -5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360    1.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678    2.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    2.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    2.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    2.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5129    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7141    0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1505    1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9388   -0.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9624   -1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   -2.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123    2.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1636   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107    4.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471    4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    4.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3883   -2.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3783    2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119   -4.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9755   -4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672    5.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6078    5.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816    3.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6131   -4.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0495   -3.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7644    4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554   -5.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4147   -5.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8531   -5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5 33  2  0  0  0  0
 21  6  1  6  0  0  0
  6 33  1  0  0  0  0
  6 69  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 36  1  0  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 25  1  0  0  0  0
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 22 59  1  0  0  0  0
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 23 61  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 29  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 32  1  0  0  0  0
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 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 35  3  0  0  0  0
 32 34  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45378904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABABIGACQmAgAAAAAAAAAAIGIAAACABYAgCAHAAAFNgAQAAGI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[[(2S,3S)-3-hex-5-ynyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hex-5-ynyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-3-hex-5-ynyl-4-oxooxetan-2-yl]tridecan-2-yl] (2<I>S</I>)-2-formamido-4-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-[(2S,3S)-3-hex-5-ynyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[(2S,3S)-3-hex-5-ynyl-4-oxidanylidene-oxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methyl-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-formamido-4-methyl-valeric acid [(1S)-1-[[(2S,3S)-3-hex-5-ynyl-4-keto-oxetan-2-yl]methyl]dodecyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h2,22-27H,5,7-21H2,1,3-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YHKLBWUOXJBAIG-FWEHEUNISA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
491.36107366

> <PUBCHEM_MOLECULAR_FORMULA>
C29H49NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
491.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCC#C)OC(=O)C(CC(C)C)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCC#C)OC(=O)[C@H](CC(C)C)NC=O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.36107366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  2  5
21  6  6
7  9  6
8  11  5

$$$$
