68875409
  -OEChem-04252409042D

 24 24  0     0  0  0  0  0  0999 V2000
    7.1485   -0.5998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    0.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    0.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68875409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACADB0gYuiRIIFAisABD3TAAA8KBxCDhAUA0oQAgAIBJgkQCEAAAEgABAQACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(2-methoxythiazol-5-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methoxy-5-thiazolyl)propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(2-methoxy-1,3-thiazol-5-yl)propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(2-methoxy-1,3-thiazol-5-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(2-methoxy-1,3-thiazol-5-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-methoxythiazol-5-yl)propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO3S/c1-11-7(10)4-3-6-5-9-8(12-2)13-6/h5H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLGGFJRFCAFKRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
201.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
201.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(S1)CCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(S1)CCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.04596439

> <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>
1  11  8
1  8  8
5  11  8
5  9  8
8  9  8

$$$$