1178
  -OEChem-04260609182D

 16 16  0     0  0  0  0  0  0999 V2000
    7.0064    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQtmBbJkgCoATT3bACCgC2xEqAJ2YA4cFiITADACQAUEAAIEAJIkaYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3H-imidazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3H-imidazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3H-imidazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3H-imidazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3H-imidazol-4-yl)acrylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h8-9H

> <PUBCHEM_CACTVS_XLOGP>
0.133

> <PUBCHEM_CACTVS_EXACT_MASS>
138.043

> <PUBCHEM_OPENEYE_MF>
C6H6N2O2

> <PUBCHEM_OPENEYE_MW>
138.124

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

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

> <PUBCHEM_CACTVS_TPSA>
65.98

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
138.043

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
150823

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000104983

> <PUBCHEM_SUBSTANCE_SYNONYM>
104-98-3
2-Propenoic acid, 3-(1H-imidazol-4-yl)-
3-(1H-Imidazol-4-yl)-2-propenoic acid
3-Imidazol-4-ylacrylic acid
4-25-00-00786 (Beilstein Handbook Reference)
4-Imidazoleacrylic acid
5-Imidazoleacrylic acid
BRN 0081405
CCRIS 3414
EINECS 203-258-4
Imidazole-4-acrylic acid
Imidazoleacrylic acid
NSC 66357
UROCANIC ACID
Urocaninic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
104-98-3

> <PUBCHEM_XREF_EXT_ID>
000104983

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000104983

> <PUBCHEM_CID_ASSOCIATIONS>
1178  1

> <PUBCHEM_BONDANNOTATIONS>
3  8  8
3  9  8
4  10  8
4  9  8
6  7  1
8  10  8

$$$$