44142100
  -OEChem-05102420162D

 49 53  0     1  0  0  0  0  0999 V2000
   10.9654   -0.8840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -2.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8185    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    0.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    1.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWJAAAAwYIAAAAAAAEAB0AAAHgYIAAAADB6l2yKzFoYIFAiiAyJiJACS2AtgJbAdiCA2jpiNLqKluxuGOCrlyBMKqAeQwLAOIAABAAABQABAAAIAAAKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chlorophenyl)-6-(4-methoxy-3-tetrahydrofuran-3-yloxy-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chlorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-7<I>H</I>-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_NAME>
3-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chlorophenyl)-6-(4-methoxy-3-tetrahydrofuran-3-yloxy-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YFPGZZRWTYUBTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
442.0866393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.0866393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
14  17  8
15  16  8
15  20  8
17  21  8
20  21  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
10  4  3
6  22  8
6  23  8
8  22  8
8  9  8
9  23  8

$$$$