18083820
  -OEChem-05032421592D

 38 40  0     1  0  0  0  0  0999 V2000
    2.8660   -5.5352    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0352    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
    2.8660   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.8126    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
    2.0000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.7262    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
    5.8669    5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    4.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    6.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    5.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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>
18083820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgRQAAABqBzl1ga/l5LIFAisATV3dAKC+KlxKj0J2DV+bLiOZuLkuZ+XOCjs0RPY6jeQwAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14BrN3O2S/c1-11(23-13-7-5-12(18)6-8-13)16(22)21-17-20-15(10-24-17)14-4-2-3-9-19-14/h2-11H,1H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QEDWLCRNRXCASG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
402.99901

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14BrN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.3

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

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.99901

> <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

$$$$