15225386
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.3226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -2.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15225386

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyDIAABEiIAKjSiAACCAAkIBAIiAEGCMgMJjKkNRqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(2-furylmethylsulfanyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-furanylmethylthio)propanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(furan-2-ylmethylsulfanyl)propanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-(furan-2-ylmethylsulfanyl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(furan-2-ylmethylsulfanyl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-furfurylthio)propionic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MXXNUXUTQGTBGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
200.050715

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCSCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCSCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
64.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.050715

>  <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>
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>
11  12  8
2  12  8
2  8  8
8  9  8
9  11  8

$$$$
