3523871
  -OEChem-04192412222D

 47 50  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181   -0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1552    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    1.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    2.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3523871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEABwAAAHgQIAAAADQyF2wKzFoYIFAiiAyJiJAAS2AtgILAdiAA2iJiNLqKkuRqEMCIkyBMKqAeQwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7<I>H</I>-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4O2S/c1-23-15-9-8-13(10-16(15)24-2)14-11-25-18-20-19-17(22(18)21-14)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GZKQZDCBXDRWEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
358.14634713

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4CCCCC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4CCCCC4)OC

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14634713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  14  8
4  15  8
5  14  8
5  7  8
7  15  8

$$$$