1889993
  -OEChem-09272320502D

 39 41  0     0  0  0  0  0  0999 V2000
    5.6602    0.4503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -3.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -4.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -4.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -4.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -5.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1889993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHAQAAAAADAjFXgS+gZIIEAikAzRnRACC8KBxCjgI2DQ4ZJgIIOLgkZGEIAhggADoyAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2S/c1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14/h5-12H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZROSUBKIGBSZCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
294.11906976

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.11906976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  9  8
10  14  8
10  15  8
11  16  8
13  17  8
14  19  8
15  20  8
18  19  8
18  20  8
2  17  8
2  5  8
3  11  8
3  9  8
5  8  8
7  13  8
7  8  8

$$$$