549404
  -OEChem-05211307012D

 18 18  0     0  0  0  0  0  0999 V2000
    5.3122    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -0.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -0.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAAAADhgwYvmBbJlACoABK3bAQAgC2TEqAJQYCYMACCSAAACCATAAAIEAKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1H-imidazole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1H-imidazole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 1H-imidazole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1H-imidazole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-imidazole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
UHYNYIGCGVDBTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
140.058578

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
140.13992

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NC=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NC=CN1

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.058578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  9  8
4  10  8
4  5  8
9  10  8

$$$$