16241391
  -OEChem-05102422262D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    1.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    4.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    6.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -3.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -4.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -5.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -6.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -5.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  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 25  1  0  0  0  0
  5 13  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 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16241391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQYAAAADAzhmAYzBoLABACkAjRnQACSCAAgIgkMiAAuDJiMJqKEsRuGOCj8yBMIqAeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-(4-ethoxyphenyl)methyleneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-(4-ethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-(4-ethoxyphenyl)methylideneamino]-5-phenyl-1<I>H</I>-imidazole-2-thione

> <PUBCHEM_IUPAC_NAME>
3-[(E)-(4-ethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-(4-ethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-(4-ethoxybenzylidene)amino]-4-phenyl-4-imidazoline-2-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3OS/c1-2-22-16-10-8-14(9-11-16)12-19-21-13-17(20-18(21)23)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,20,23)/b19-12+

> <PUBCHEM_IUPAC_INCHIKEY>
GLQOGUNUNKSELM-XDHOZWIPSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
323.10923335

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C=NN2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.10923335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  15  8
11  16  8
12  17  8
12  18  8
14  19  8
14  20  8
15  21  8
16  21  8
17  19  8
18  20  8
3  8  8
3  9  8
4  6  8
4  9  8
6  8  8
7  10  8
7  11  8

$$$$