6505747
  -OEChem-04252403462D

 40 42  0     0  0  0  0  0  0999 V2000
    6.2731   -0.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -3.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6505747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQAAAADQyhmAIzxIPABECMAq1S0ACCCAAlIgkIiAEGbMiMJjrM9ZuGOSjsxRPI6aeYgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-(2-furylmethylene)-1-(4-isopropylphenyl)-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-(2-furanylmethylidene)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
(5E)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-furfurylidene)-1-p-cumenyl-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O3S/c1-11(2)12-5-7-13(8-6-12)20-17(22)15(16(21)19-18(20)24)10-14-4-3-9-23-14/h3-11H,1-2H3,(H,19,21,24)/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
KUEJADYSPIXLLC-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
340.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CO3)/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>
10  14  8
11  15  8
21  22  8
22  23  8
23  24  8
3  21  8
3  24  8
8  10  8
8  11  8
9  14  8
9  15  8

$$$$