736715
  -OEChem-05302104242D

 16 16  0     0  0  0  0  0  0999 V2000
    2.5896    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -0.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQtmBbJkgCoATT3bACCgC2xEqAJ2YA4cFiITADACQAUEAAIEAJIkaYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1H-imidazol-5-yl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1<I>H</I>-imidazol-5-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1H-imidazol-5-yl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
LOIYMIARKYCTBW-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
138.042927438

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
138.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.042927438

> <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>
1

> <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>
3  5  8
3  8  8
4  7  8
4  8  8
5  7  8

$$$$
