15080570
  -OEChem-04232415422D

 40 39  0     1  0  0  0  0  0999 V2000
    8.0622   -2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -3.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -4.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   -1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913   -1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  3  0  0  0  0
 18 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15080570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzBgAQCCALABgBIEAGQGAgAAAAAAAAAAIGIAAECABAAACAMQAAEFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-hexynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VAKUHIGNTRXKOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
284.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  13  3

$$$$