72942028
  -OEChem-04282423412D

 44 44  0     1  0  0  0  0  0999 V2000
    7.1962    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 13  1  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
  4 17  2  0  0  0  0
  8  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  7  6  1  1  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72942028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADDzhgAYCCALABgCIAiHSGAAAAAAgAAAACIEIAEgCRBIAoQAXUAAGlgCIMYO82SGQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R,5S)-5-acetamido-4-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R,5S)-5-acetamido-4-amino-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>,5<I>S</I>)-5-acetamido-4-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4R,5S)-5-acetamido-4-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R,5S)-5-acetamido-4-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R,5S)-5-acetamido-4-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(13(12)15)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKPOADZCFCZMRW-YNEHKIRRSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
284.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
284.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)OC1C=C(CC(C1N)NC(=O)C)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9  1  6
8  5  6
7  6  5

$$$$
