57692895
  -OEChem-04182410452D

 67 67  0     1  0  0  0  0  0999 V2000
    8.0191   -1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992    1.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -0.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    1.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382    1.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -0.1548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0191   -0.1548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7262    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    0.2935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0191   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169   -0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757   -1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    1.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4004   -3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5206    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882    1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    0.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   -0.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5345   -0.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581   -1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1217   -2.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    1.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    2.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957   -1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123    2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1987    0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9590    2.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9590    3.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0822    3.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0080    3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487    2.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6871    2.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016   -3.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5609   -3.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9993   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5848    2.4960    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
 11  2  1  1  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5 28  2  0  0  0  0
 20  6  1  6  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  1  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57692895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAIAACQmAAAAAAAAAAAAIGIAAACABYAACAHAAAFNgAQAAGI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[[(3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]hexyl] (2S)-2-formamido-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-formamido-3-methylbutanoic acid [(2S)-1-[(3S)-3-hexyl-4-oxo-2-oxetanyl]heptan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[(3<I>S</I>)-3-hexyl-4-oxooxetan-2-yl]heptan-2-yl] (2<I>S</I>)-2-formamido-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-[(3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-yl] (2S)-2-formamido-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[(3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]heptan-2-yl] (2S)-2-formamido-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-formamido-3-methyl-butyric acid [(1S)-1-[[(3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]hexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19?,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWGVIIVMPMBQFV-DQTVCYTJSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
397.28282334

> <PUBCHEM_MOLECULAR_FORMULA>
C22H39NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1C(OC1=O)CC(CCCCC)OC(=O)C(C(C)C)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H]1C(OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)NC=O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.28282334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  2  5
20  6  6
7  9  3
8  10  5

$$$$