16244870
  -OEChem-05102422312D

 33 35  0     0  0  0  0  0  0999 V2000
    5.7598    2.7078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    1.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -4.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -4.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674    2.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -4.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    4.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16244870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABgAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHAQYAAAADAjBWAQzAYLAAAikAjRnQACTAIAgChlMiBgoBJiIIKKgkRGEIAh4iAIoiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-(5-methyl-2-thienyl)methyleneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-(5-methyl-2-thiophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1<I>H</I>-imidazole-2-thione

> <PUBCHEM_IUPAC_NAME>
3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-(5-methyl-2-thienyl)methyleneamino]-4-phenyl-4-imidazoline-2-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3S2/c1-11-7-8-13(20-11)9-16-18-10-14(17-15(18)19)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)/b16-9+

> <PUBCHEM_IUPAC_INCHIKEY>
HMLVXDCXWMVCJC-CXUHLZMHSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
299.05508977

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C=NN2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.05508977

> <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>
1

> <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  15  8
10  13  8
11  14  8
12  17  8
13  18  8
14  18  8
15  19  8
17  19  8
3  8  8
3  9  8
4  6  8
4  9  8
6  8  8
7  10  8
7  11  8

$$$$