2828334
  -OEChem-09272320502D

 31 33  0     1  0  0  0  0  0999 V2000
    8.4892    0.2077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    1.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    0.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -0.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    1.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4562    2.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  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 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2828334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQAAAADCjBngQ/wPPJkACsAzV3VACCgCAxAikI2aG4ZJiIYPLAkbGUIAhokwLIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-imidazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1<I>H</I>-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-imidazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-imidazolidinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
TXUWMXQFNYDOEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
259.07793322

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
259.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
80.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.07793322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  16  8
14  17  8
16  18  8
17  18  8
5  11  8
5  13  8
6  7  3
8  10  8
8  13  8

$$$$