134018
  -OEChem-04192420112D

 38 39  0     0  0  0  0  0  0999 V2000
    3.7891    1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    4.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQACAAADQyh3gIyj5IIFgi8ByTyTACi+KBlKDgImDU2TNgMprrksRuGeajmwBHouU+Q0GIOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BQSJTQLCZDPROO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
316.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
1  19  8
11  13  8
11  14  8
12  15  8
12  16  8
13  15  8
14  16  8
18  19  8
5  17  8
5  18  8

$$$$