21474
  -OEChem-05122403322D

 31 32  0     1  0  0  0  0  0999 V2000
    3.3014    2.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4055    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  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  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAAAAAADCjBngY/mJcMFACoAzT3bASCgC03EqAJ2AG4fMiKbCrAuTmVIIhqgALYqOcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-phenylethyl)-4-imidazolecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-phenylethyl)imidazole-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FHFZEKYDSVTYLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
11  14  8
13  16  8
14  16  8
3  8  8
3  9  8
4  12  8
4  9  8
5  7  3
6  10  8
6  11  8
8  12  8

$$$$