54689174
  -OEChem-04242420222D

 27 29  0     0  0  0  0  0  0999 V2000
    5.5047    1.2680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    2.0030    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 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHgQQCAAADAyB3gAywdLIEgisAyVyVACD0KBhKjgAmDQwbNgIJmLg0dGEdAxm1AHo2QeQ0LIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11,13-dimethyl-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15)4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
XAGRKPWOKCOLSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
246.04629874

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
246.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.04629874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
63

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  8  8
11  13  8
12  16  8
15  16  8
4  15  8
4  7  8
5  10  8
5  13  8
6  10  8
6  7  8
6  9  8
7  8  8
8  12  8
9  11  8

$$$$