71587866
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.6723   -0.5486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4912    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434   -0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.5003    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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587866

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBYAABEiIAKhSgAACCAAkKBAIiBsGCMgMJjKkNBqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-methyl-3-furyl)sulfanyl]butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-methyl-3-furanyl)thio]butanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylfuran-3-yl)sulfanylbutanal

>  <PUBCHEM_IUPAC_NAME>
3-(2-methylfuran-3-yl)sulfanylbutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylfuran-3-yl)sulfanylbutanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-methyl-3-furyl)thio]butyraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KOVPWECWUZGDHY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
184.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.26

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)SC(C)CC=O

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2  12  8
2  8  8
4  6  3
7  8  8
7  9  8
9  12  8

$$$$
