28688
  -OEChem-05092410522D

 30 32  0     0  0  0  0  0  0999 V2000
    4.6783   -2.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    2.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAEgB8AAAHAQQAAAADADBWAQzAcLAAAikAiJiJAADAIEgCBBJiJg4AIgIYCKgmRGUIAAgkACoiAcQgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-methylbenzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1<I>H</I>-imidazole

> <PUBCHEM_IUPAC_NAME>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-methylbenzothiophen-3-yl)methyl]-2-imidazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NDNKHWUXXOFHTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
230.08776963

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
230.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2S1)CC3=NCCN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2S1)CC3=NCCN3

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.08776963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
1  8  8
11  14  8
12  15  8
14  16  8
15  16  8
4  7  8
4  8  8
7  11  8
7  12  8

$$$$