2926783
  -OEChem-05102419372D

 36 37  0     0  0  0  0  0  0999 V2000
    3.6636    1.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  3  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2926783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADADB0AQzAYPAAAiMAiFSEACDAIAgCBBIiBkIAMiIICqo0RCEAAAohyKoiYcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-5-[(5-methyl-2-thienyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-5-[(5-methyl-2-thiophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-5-[(5-methyl-2-thienyl)methylene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O3S/c1-3-4-7-16-13(18)11(12(17)15-14(16)19)8-10-6-5-9(2)20-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WVWXZUBFMBZZTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
292.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=O)C(=CC2=CC=C(S2)C)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=O)C(=CC2=CC=C(S2)C)C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
94.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  18  8
11  15  1
16  17  8
17  19  8
18  19  8

$$$$