5389477
  -OEChem-05072414532D

 48 50  0     0  0  0  0  0  0999 V2000
    3.7320   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -4.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -4.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABgAAAHgAQAAAADCzhkAYzBIPABECIAq1S0ACCCAAkIAAIiIGODMiOJjqM9TuHGSjs1zOYqceYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-cyclohexyl-5-[1-(2-furylmethylamino)propylidene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-cyclohexyl-5-[1-(2-furanylmethylamino)propylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-1-cyclohexyl-5-[1-(furan-2-ylmethylamino)propylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5E)-1-cyclohexyl-5-[1-(furan-2-ylmethylamino)propylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-1-cyclohexyl-5-[1-(furan-2-ylmethylamino)propylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-cyclohexyl-5-[1-(2-furfurylamino)propylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h6,9-10,12,19H,2-5,7-8,11H2,1H3,(H,20,22,24)/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
LSCDYMBXKXLPIO-CCEZHUSRSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
345.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C1C(=O)NC(=O)N(C1=O)C2CCCCC2)NCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C\1/C(=O)NC(=O)N(C1=O)C2CCCCC2)/NCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
22  23  8
23  24  8
24  25  8
4  22  8
4  25  8

$$$$