54692914
  -OEChem-04242418282D

 41 44  0     0  0  0  0  0  0999 V2000
    9.0437   -0.4102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -1.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7073   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2896   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    2.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    2.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2646   -0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364   -0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7379   -2.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660   -2.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3544   -2.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062   -1.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2248   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAAAFiBwAAAHgQYCAAADAzB2gQz0IPAAgiuAiVycACSAIJhIBkdiAE4TMiIJiro2ZGEcAh2zwPI2QeQwOAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-hydroxy-11-oxo-<I>N</I>-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_NAME>
9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-oxidanyl-11-oxidanylidene-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-hydroxy-11-keto-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O3S/c1-2-4-11-19-20-17(25-11)18-15(23)12-14(22)10-6-3-5-9-7-8-21(13(9)10)16(12)24/h3,5-6,22H,2,4,7-8H2,1H3,(H,18,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CULYDDIZTWJTLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
356.09431156

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NN=C(S1)NC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NN=C(S1)NC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CC4)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.09431156

> <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>
1  22  8
1  24  8
12  15  8
13  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  19  8
5  14  8
5  9  8
7  22  8
7  8  8
8  24  8
9  12  8
9  13  8

$$$$