56691984
  -OEChem-05112414092D

 37 39  0     0  0  0  0  0  0999 V2000
    6.2731   -0.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    2.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56691984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQAAAAADAyhmAYzxIMABECMAq1S0ACCCAAlIggIiAEObMiMJjrM9ZuGOSjsxxPI6aeYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-(2-furylmethylene)-1-methyl-3-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-furfurylidene)-1-methyl-3-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3S/c1-11-5-7-12(8-6-11)19-16(21)14(10-13-4-3-9-22-13)15(20)18(2)17(19)23/h3-10H,1-2H3/b14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
UBALMODBSHRBIM-GXDHUFHOSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
326.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)N(C2=S)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CO3)/C(=O)N(C2=S)C

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.07251349

> <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>
12  17  8
13  18  8
15  17  8
15  18  8
19  21  8
21  22  8
22  23  8
4  19  8
4  23  8
7  12  8
7  13  8

$$$$