14130
  -OEChem-04262412152D

 33 33  0     1  0  0  0  0  0999 V2000
    4.5981    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    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
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    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
    5.1350    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACByhkAIyxoLABgCIACVSUACCCAAhIgAIiAEGbIgMNjbEsZuGeCjm9BHI6AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-3-hydroxy-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-3-hydroxybutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxyphenyl)-3-hydroxybutanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-3-hydroxybutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-3-oxidanyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-N-p-phenetyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
LIAWQASKBFCRNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
223.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
223.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CC(C)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5  1  3
10  13  8
11  14  8
12  13  8
12  14  8
8  10  8
8  11  8

$$$$