72943187
  -OEChem-06202408572D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981   -4.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -4.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -2.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456   -2.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -1.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    4.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72943187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQYQAAADAihnwKz+J7IFAKqAyZifHCShCshEqAdmCAwdJmIaKLA2dGcpAhgnALIyCcQgMAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[6-[3-(methanesulfonamido)-4-methyl-phenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl <I>N</I>-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[3-(methanesulfonamido)-4-methyl-phenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UYBRROMMFMPJAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
404.12667431

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.12667431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  17  8
11  22  8
12  15  8
12  20  8
13  19  8
14  15  8
14  16  8
16  21  8
17  18  8
18  19  8
20  21  8
6  17  8
6  22  8
6  7  8
7  13  8

$$$$
