3331
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3331

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQCgmAIwCIBABACIAiBCGAACAAAgAAAIiAAAAIkIICKAERCIIAAlwAEIiAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-carbamoyloxy-2-phenyl-propyl) carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid (3-carbamoyloxy-2-phenylpropyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-carbamoyloxy-2-phenylpropyl) carbamate

>  <PUBCHEM_IUPAC_NAME>
(3-carbamoyloxy-2-phenylpropyl) carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-aminocarbonyloxy-2-phenyl-propyl) carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid (3-carbamoyloxy-2-phenyl-propyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
WKGXYQFOCVYPAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
238.095357

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
105

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.095357

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$
