6339367
  -OEChem-04262409392D

 36 37  0     0  0  0  0  0  0999 V2000
    3.6688    2.7660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.6455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -0.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525    0.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6339367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADIqBmCAzAIPAAACIAiFSEACCAAAgBQAIiAEAAsiIICqJUxCEIAAohSKIiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-<I>tert</I>-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-tert-butyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-tert-butyl-5-(2,6-dichlorobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14Cl2N2O3/c1-15(2,3)19-13(21)9(12(20)18-14(19)22)7-8-10(16)5-4-6-11(8)17/h4-7H,1-3H3,(H,18,20,22)/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
VNFYPFMHIXJORP-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
340.0381477

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
341.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.0381477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$