4157340
  -OEChem-05102420492D

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    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6182   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
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 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 21  2  3  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
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 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4157340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADADBmAQzAIMAAACIAiFSEACCAAAgAAAIiAEIAMiIICqI0RCEIAAohyKIiYcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-5-cinnamylidene-3-octyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-5-cinnamylidene-3-octyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34N2O3/c1-3-5-7-8-9-13-20-27-24(29)22(18-14-17-21-15-11-10-12-16-21)23(28)26(25(27)30)19-6-4-2/h10-12,14-18H,3-9,13,19-20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHAYXOGGADEHQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
410.25694295

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC

> <PUBCHEM_CACTVS_TPSA>
57.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.25694295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  21  1
23  24  1
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$