17393542
  -OEChem-04262403422D

 35 37  0     0  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
    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
    5.4641    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5352    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
    4.5981   -0.5352    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
    7.5464    3.2081    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
    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
    8.1342    4.0171    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
    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
    4.8101   -2.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4276    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
    4.5997    3.0052    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
    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
    5.1350   -4.8452    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
    3.7320   -5.6552    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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17393542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgYQAAAACA7l1ia9l5LIFAisATV3dAKC+KlxLzkJ2DR+bpiOZuLlu5+XOCjs0RPY6CeQwAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12ClN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20-16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NJGHNVMFXXBBRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
345.0338755

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)COC3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)COC3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.0338755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  16  8
12  17  8
15  20  8
16  18  8
17  19  8
18  21  8
19  21  8
2  10  8
2  14  8
20  22  8
22  23  8
6  10  8
6  8  8
7  23  8
7  9  8
8  14  8
9  15  8

$$$$