54732224
  -OEChem-04262411562D

 30 32  0     0  0  0  0  0  0999 V2000
    6.1767    1.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    1.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484   -1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54732224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHgQQCAAADQyB3gAywdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0OIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-11-isopropyl-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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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>
6-oxidanyl-11-propan-2-yl-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-isopropyl-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/C13H12N2O2S/c1-6(2)8-4-3-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h3-6H,1-2H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GJXYBAPLBVJIGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
260.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  10  8
1  11  8
11  16  8
12  13  8
16  18  8
17  18  8
4  10  8
4  9  8
5  17  8
5  8  8
7  10  8
7  12  8
7  8  8
8  11  8
9  13  8

$$$$