667484
  -OEChem-09272320502D

 34 35  0     1  0  0  0  0  0999 V2000
    3.3014    2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    3.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    3.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    4.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAAAAAADCjhngY/mJcMFACoAzT3bASCgC03EqAJ2AG4fMiKbCrAuTmXIIhqgALYqOcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1R)-1-phenylethyl]-4-imidazolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[(1<I>R</I>)-1-phenylethyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPUKDXXFDDZOKR-LLVKDONJSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
244.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.121177757

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
14  16  8
15  16  8
3  8  8
3  9  8
4  12  8
4  9  8
5  7  5
6  10  8
6  11  8
8  12  8

$$$$