5389640
  -OEChem-04262415552D

 49 51  0     1  0  0  0  0  0999 V2000
    3.6750    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    7.1962   -1.5194    0.0000 O   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   -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
    2.8660    2.9806    0.0000 C   0  0  3  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
    2.8660    1.9806    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
    3.7320    0.4806    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
    2.8660   -0.0194    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
    5.4641    0.4806    0.0000 C   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
    2.0000    0.4806    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
    6.3301   -3.0194    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
    7.1962   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    4.6483    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
    3.9725    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    5.1360    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
    2.4675   -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
    4.8535   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1020    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
    6.8671    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABAAAAHgAQAAAADBzhmAYzAIPABACIAiVSUACCAAAgAAAIiIEIBMiKICqI0RGHIAhslyKYiUeQkAIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-benzyl-5-[1-(tetrahydrofuran-2-ylmethylamino)propylidene]hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-benzyl-5-[1-(tetrahydrofurfurylamino)propylidene]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O4/c1-2-15(20-11-14-9-6-10-26-14)16-17(23)21-19(25)22(18(16)24)12-13-7-4-3-5-8-13/h3-5,7-8,14,20H,2,6,9-12H2,1H3,(H,21,23,25)/b16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
PFBNKLOZYVRYCQ-FOCLMDBBSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
357.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)NCC3CCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C\1/C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)/NCC3CCCO3

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  11  3

$$$$