63019963
  -OEChem-05142413332D

 26 26  0     1  0  0  0  0  0999 V2000
    6.7871   -1.1280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.1801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0270   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    0.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -1.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -1.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  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>
63019963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADQDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYEQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-methylthiazol-5-yl)methyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-methyl-5-thiazolyl)methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-methylthiazol-5-yl)methyl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2S/c1-3-7(9(11)12)4-8-5-10-6(2)13-8/h5,7H,3-4H2,1-2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
YTSSVFGHCVEMJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
199.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
199.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC1=CN=C(S1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC1=CN=C(S1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1  12  8
1  8  8
4  11  8
4  12  8
5  7  3
8  11  8

$$$$