49786861
  -OEChem-04262405292D

 43 45  0     1  0  0  0  0  0999 V2000
    4.0981    1.0991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    4.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.9081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    3.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    2.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    2.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    5.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    3.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 41  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 22  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  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
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQACAAADUzF3gS+gZIIEgikAzRnRASC8KBxCjgI2DQ4bJgKJuLgkZGEcAhkwAH42AcwgMAOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(3-isopropylphenyl)thiazol-2-yl]-1-(4-pyridyl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(3-propan-2-ylphenyl)-2-thiazolyl]-1-pyridin-4-ylethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-ylethanol

> <PUBCHEM_IUPAC_NAME>
1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-ylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-yl-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-m-cumenylthiazol-2-yl)-1-(4-pyridyl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2OS/c1-13(2)14-5-4-6-15(11-14)17-12-23-18(21-17)19(3,22)16-7-9-20-10-8-16/h4-13,22H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GGUMBQSDPHQAQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
324.12963444

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC(=C1)C2=CSC(=N2)C(C)(C3=CC=NC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC(=C1)C2=CSC(=N2)C(C)(C3=CC=NC=C3)O

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.12963444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
1  8  8
10  13  8
10  17  8
12  18  8
16  19  8
17  19  8
5  2  3
20  22  8
21  23  8
3  12  8
3  8  8
4  22  8
4  23  8
7  13  8
7  16  8
9  20  8
9  21  8

$$$$