17757146
  -OEChem-04242415182D

 49 52  0     0  0  0  0  0  0999 V2000
    7.1962   -3.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940    2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -2.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0718   -1.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5506   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  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
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17757146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEAB0AAAHgQIAAAADAyF2wKzFoYIFAiiAyJiJACS2AtgILAdiCA2jJiNLqKkuRuEMCpmyBMKqAfwwLAOIQABAAAIQABCAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7<I>H</I>-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
DZAUSKKPHXFGNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
412.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
14  16  8
14  19  8
16  24  8
17  20  8
18  23  8
19  22  8
20  21  8
21  23  8
22  25  8
24  25  8
6  11  8
6  15  8
8  11  8
8  9  8
9  15  8

$$$$