18127589
  -OEChem-05042414512D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0000   -5.0352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.5526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    4.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18127589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgYQAAAACB7l1ia/l5LIFAisATV3dAKC+KlxLzkJ2DV+bpiOZuLlu5+XOCjs0RPY6CeQwAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chlorophenoxy)-N-[4-(2-pyridyl)thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chlorophenoxy)-N-[4-(2-pyridinyl)-2-thiazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chlorophenoxy)-<I>N</I>-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-(3-chlorophenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranylphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chlorophenoxy)-N-[4-(2-pyridyl)thiazol-2-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClN3O2S/c1-11(23-13-6-4-5-12(18)9-13)16(22)21-17-20-15(10-24-17)14-7-2-3-8-19-14/h2-11H,1H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ASBLKGDUEXPMOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
359.0495256

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=NC(=CS1)C2=CC=CC=N2)OC3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=NC(=CS1)C2=CC=CC=N2)OC3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.0495256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  15  8
11  16  8
13  17  8
14  20  8
15  18  8
16  19  8
18  21  8
19  21  8
2  12  8
2  17  8
20  22  8
22  23  8
23  24  8
6  12  8
6  13  8
7  14  8
7  24  8
8  10  3

$$$$