58898012
  -OEChem-04242420272D

 26 26  0     0  0  0  0  0  0999 V2000
    6.7871   -0.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58898012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADQDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-isopropylthiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-propan-2-yl-5-thiazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-isopropylthiazol-5-yl)propionic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZHCOAIIKSUDIMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
199.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
199.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NC=C(S1)CCC(=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>
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  6  8
1  8  8
4  12  8
4  6  8
8  12  8

$$$$