54680746
  -OEChem-04192421562D

 31 34  0     0  0  0  0  0  0999 V2000
    3.2863    0.0738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -3.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    3.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    3.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -0.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -0.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -1.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -3.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAaIAAAAsQAAAAAAAAFgB+AAAHgQQCAAADAyB3gACwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>11,15</SUP>]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-methyl-6-oxidanyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-pentaen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O2S/c1-6-7-3-2-4-8(7)15-14-11(6)12-13(19-14)9(17)5-10(18)16-12/h5H,2-4H2,1H3,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GPPFNJSRBYDRJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
272.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CCCC2=NC3=C1C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2CCCC2=NC3=C1C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
1  15  8
11  12  8
12  13  8
12  14  8
14  15  8
15  17  8
17  19  8
18  19  8
4  10  8
4  13  8
5  14  8
5  18  8
6  10  8
6  11  8

$$$$