534281
  -OEChem-04182420132D

 34 37  0     0  0  0  0  0  0999 V2000
    3.2863   -0.5823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    3.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    2.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    3.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    3.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    1.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -3.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwQAAABYAAAEgB8AAAHgQACAAADATB2AQxh8MAAgisAiNydACDAIFkKBAJiBM+TMgIJjqi3ZOEcYhkxhGo2UeY3PLOgAABAAAEIAAAAAIAAAhAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_CAS_NAME>
16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.0<SUP>3,9</SUP>.0<SUP>12,17</SUP>]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_NAME>
16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-oxidanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O2S/c18-10-6-4-5-9-12-14(20-13(9)10)16-11-7-2-1-3-8-17(11)15(12)19/h4-6,18H,1-3,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
ROGKCGCLJPZITK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
286.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=NC3=C(C4=C(S3)C(=CC=C4)O)C(=O)N2CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=NC3=C(C4=C(S3)C(=CC=C4)O)C(=O)N2CC1

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  16  8
12  13  8
13  14  8
13  15  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  11  8
4  12  8
5  11  8
5  14  8

$$$$