1511959
  -OEChem-05102405282D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 25  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
1511959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQMAAAADAyB2wAz0IYYUAirAqdydwCS0AtgArA/iAAQZMqIKCKgmZGEIAhgjAKIyUcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-ethanoyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N5O4S/c1-8(21)14-13(11-5-4-6-12(7-11)20(23)24)19(10(3)22)18-9(2)16-17-15(18)25-14/h4-7H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MFBJIOCCILCQCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
359.06882509

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C2N1N(C(=C(S2)C(=O)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C2N1N(C(=C(S2)C(=O)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.06882509

> <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>
13  17  8
13  18  8
17  21  8
18  23  8
21  24  8
23  24  8
7  14  8
7  15  8
8  14  8
8  9  8
9  15  8

$$$$