158403
  -OEChem-04172421042D

 32 34  0     0  0  0  0  0  0999 V2000
    4.6660    0.7277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4IABAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgQAAAAADQSA2AAyAYAAAAiIAqBSAAACAAAkCBAIiBkAAMgIIDKgFRCAIQAggAAoiYcIiMCOgAACAAAEAAAAAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylthioxanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-yl-9-thioxanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-propan-2-ylthioxanthen-9-one

> <PUBCHEM_IUPAC_NAME>
4-propan-2-ylthioxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylthioxanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylthioxanthen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKVYHNPVKUNCJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
254.07653624

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14OS

> <PUBCHEM_MOLECULAR_WEIGHT>
254.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC2=C1SC3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC2=C1SC3=CC=CC=C3C2=O

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.07653624

> <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  12  8
1  5  8
10  11  8
10  12  8
10  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  18  8
4  5  8
4  7  8
5  6  8
6  11  8
6  13  8
7  14  8

$$$$