10591375
  -OEChem-04242421182D

 40 41  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10591375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQAAAAADADBmAQzAIMAAACMAiFSEACCAAAgAAgIiAEIAMiIICqIURCEIAAohwKIiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diethyl-5-[(<I>E</I>)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O2S/c1-3-18-15(20)14(16(21)19(4-2)17(18)22)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
WARNILUNFMPQTQ-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
314.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=S)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C(=C/C=C/C2=CC=CC=C2)C(=O)N(C1=S)CC

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$