3050417
  -OEChem-05042418572D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0511    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    2.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.4091    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8190    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    1.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    3.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    3.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3050417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAQAAAADijBmAQxAILAAACIAiFSEAACAAAgAAAIiIEIAIiIIDqI1RGEIAAolSKIiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-phenyl-5-(2-piperidylmethyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-phenyl-5-(2-piperidinylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-phenyl-5-(2-piperidylmethyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UGZAKKMLMJITLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
301.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
301.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)CC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)CC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  17  8
14  18  8
17  20  8
18  21  8
20  22  8
21  22  8
7  8  3

$$$$