16488278
  -OEChem-04252412142D

 35 37  0     1  0  0  0  0  0999 V2000
    6.2781   -1.2745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384   -3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16488278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgQAAAAADCjF2gS/0JcIEAioAjV3dACC0ClxArAJ2CA4ZJiIKKLA2dGEJAhohgLIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methylindolin-1-yl)-2-pyrimidin-2-ylsulfanyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-pyrimidinylthio)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methyl-2,3-dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylethanone

> <PUBCHEM_IUPAC_NAME>
1-(2-methyl-2,3-dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methyl-2,3-dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methylindolin-1-yl)-2-(2-pyrimidylthio)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3OS/c1-11-9-12-5-2-3-6-13(12)18(11)14(19)10-20-15-16-7-4-8-17-15/h2-8,11H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JLZFOSKUZSHECN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
285.09358328

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC=C2N1C(=O)CSC3=NC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC=CC=C2N1C(=O)CSC3=NC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.09358328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
18  20  8
19  20  8
4  17  8
4  18  8
5  17  8
5  19  8
6  10  3
8  12  8
8  9  8
9  13  8

$$$$