6998013
  -OEChem-06201300182D

 37 37  0     1  0  0  0  0  0999 V2000
    4.5981    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  6  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6998013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADGzhmAYyCILABACIAihSmAACAAAgAAAIiIGIAIkIIDKAkTGMIAAglgAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[(1S)-1-benzyl-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-benzyl-2-keto-ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJTYRNPLVNMVPQ-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
249.136493

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.30556

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C=O

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.136493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
6  4  6

$$$$