2958396
  -OEChem-05052411562D

 35 39  0     1  0  0  0  0  0999 V2000
    6.8891    1.0248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5379   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5379   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    1.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936    0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8596   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612   -0.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257   -2.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -1.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -1.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2958396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAWAEgB0AAAHgQYAAAADATF2wexHoZqFAiiAiJiJACS2AtgILAdqKAmjJidLqKkuRukMCpkyBMOqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N4O2S/c1-2-4-10(5-3-1)14-17-18-16-20(14)19-15(23-16)11-6-7-12-13(8-11)22-9-21-12/h1-8,15,19H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
XODSUAQJGIRARS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
324.06809681

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.06809681

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  8
13  17  8
14  15  8
15  17  8
16  19  8
16  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  10  8
4  11  8
6  10  8
6  7  8
7  11  8
8  9  3
9  12  8
9  13  8

$$$$