59458863
  -OEChem-05052412402D

 32 32  0     0  0  0  0  0  0999 V2000
    7.1485   -0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680   -1.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0512    0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8072    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    1.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -1.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   -1.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59458863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAADgDB0gYuiRIIFAisABD3TAAA8KBxCDhAUA0oQAgAIBJgkQCEAAAEgADgQACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(2-<I>tert</I>-butyl-1,3-thiazol-5-yl)propanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO2S/c1-11(2,3)10-12-7-8(15-10)5-6-9(13)14-4/h7H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KHKQWIOWTUOEFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
227.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
227.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC=C(S1)CCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC=C(S1)CCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  10  8
1  6  8
10  12  8
4  12  8
4  6  8

$$$$