59948864
  -OEChem-04252403292D

 23 23  0     1  0  0  0  0  0999 V2000
    6.7871   -0.7934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0270   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    1.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -0.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59948864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADQDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQACYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-methyl-3-(2-methylthiazol-5-yl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-methyl-3-(2-methylthiazol-5-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO2S/c1-5(8(10)11)3-7-4-9-6(2)12-7/h4-5H,3H2,1-2H3,(H,10,11)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSDZLAJNZIONFJ-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
185.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
185.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(S1)CC(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(S1)C[C@H](C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.05104977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  7  8
4  10  8
4  11  8
5  8  5
7  10  8

$$$$