16007367
  -OEChem-10101305022D

 43 46  0     0  0  0  0  0  0999 V2000
   10.7404   -1.9387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4441   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  8 39  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  2  0  0  0  0
 10 23  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 24  2  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 26  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16007367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADAyB3hQ317bIFAisAyVzdASD+KlxarlJ2Dw/bJiOLqLk+duPPCju0RtY6CeQwOAOQAAABAAAEQCAAAAIAAAiAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]oxy]-1,3-benzothiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YUTIXVXZQIQWGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
430.071131

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13F3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.40303

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NC2=C(C=CC=C2S1)OC3=NC=NC(=C3)C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NC2=C(C=CC=C2S1)OC3=NC=NC(=C3)C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.071131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  19  8
10  23  8
10  28  8
11  12  8
11  13  8
12  16  8
13  17  8
14  20  8
14  21  8
15  24  8
16  22  8
17  22  8
18  25  8
18  26  8
20  25  8
21  26  8
23  24  8
7  11  8
7  19  8
9  15  8
9  28  8

$$$$