169830
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.6056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169830

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACACg0AIyAYAAAAiMAChSgAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiYcIiACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethylthiophene-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-2-thiophenecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethylthiophene-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
5-ethylthiophene-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethylthiophene-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethylthiophene-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CLQXZICUPGZTPE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
140.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(S1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(S1)C=O

>  <PUBCHEM_CACTVS_TPSA>
45.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.029586

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
