6428990
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.2652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428990

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQAAAAACATFwASCAAIAAAgoAIAwBAAAEAAAABAAAAEgAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,5-dihydrothiazol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4,5-dihydrothiazol-2-yl)-1-propanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_NAME>
1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-thiazolin-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MFQABLFJUQNPAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
143.040485

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=NCCS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=NCCS1

>  <PUBCHEM_CACTVS_TPSA>
54.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.040485

>  <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

$$$$
