5355414
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355414

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-(2-furyl)prop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-furanyl)-2-propenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-furyl)acrylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
PLNJUBIUGVATKW-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)/C=C/C1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1  4  8
1  8  8
4  5  8
5  7  8
7  8  8

$$$$
