6435825
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2418   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -3.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -3.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    2.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435825

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl (Z)-3-(2-furyl)prop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(2-furanyl)-2-propenoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl (<I>Z</I>)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
propyl (Z)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl (Z)-3-(furan-2-yl)prop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(2-furyl)acrylic acid propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
RRFBKGHLBNBFGL-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
11  12  8
12  13  8
2  13  8
2  7  8
7  11  8

$$$$
