93539
 OpenBabel05082101102D

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.1778    0.7569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.0077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    1.0380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   -0.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002   -3.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -1.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -0.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1733   -2.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581   -2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865   -0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4850   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    4.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -1.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6971   -0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    0.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3773   -4.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -3.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5926   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93539

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
602

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuYBAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHwQQQAAADADB2hY/lZbIFAKoAjBndHDK2DkxIqAJ2DA+bJiMLeLE+dmEJChrgQ7I6CYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4,6-dimethoxy-2-pyrimidinyl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea

>  <PUBCHEM_IUPAC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonyl-urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
HWATZEJQIXKWQS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
407.051124

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H12F3N5O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
407.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC

>  <PUBCHEM_CACTVS_TPSA>
141

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.051124

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
11  15  8
11  21  8
13  22  8
13  23  8
14  22  8
14  24  8
15  16  8
16  17  8
17  19  8
19  21  8
23  25  8
24  25  8

$$$$
