6538533
  -OEChem-05062409222D

 40 42  0     0  0  0  0  0  0999 V2000
    7.2242   -0.6739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -3.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -3.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    4.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    5.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -4.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -5.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -4.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6538533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAyBmAAzxIPABECMAqVSUACCCAAlIgkIiAEGbMiMJjrM9ZuGOSjsxRPI6aeYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(2,5-dimethyl-3-furanyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O3S/c1-10-4-6-14(7-5-10)20-17(22)15(16(21)19-18(20)24)9-13-8-11(2)23-12(13)3/h4-9H,1-3H3,(H,19,21,24)/b15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
RZEHBSHNNYBYDP-OQLLNIDSSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
340.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=S

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  16  8
17  20  8
18  21  8
19  20  8
19  21  8
2  12  8
2  16  8
8  12  8
8  14  8
9  17  8
9  18  8

$$$$