11078239
 OpenBabel05082101102D

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.8424    1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -4.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    4.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    2.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    3.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    3.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    5.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689    5.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11078239

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
600

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzBngQ/gJPMEACoA7V3VACCgCA1AiAI2CE4ZNiIIPrI1ZGEIYhohSLIyccciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]methylene]hexahydropyrimidine-2,4,6-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-methyl-4-(1-oxo-2-phenylethyl)-2-pyrrolyl]methylidene]-1,3-diazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME>
5-[[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[1-methyl-4-(2-phenylethanoyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]methylene]barbituric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O4/c1-21-10-12(15(22)7-11-5-3-2-4-6-11)8-13(21)9-14-16(23)19-18(25)20-17(14)24/h2-6,8-10H,7H2,1H3,(H2,19,20,23,24,25)

>  <PUBCHEM_IUPAC_INCHIKEY>
LIPZQVAZIUPUMM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
337.106256

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
337.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=C1C=C2C(=O)NC(=O)NC2=O)C(=O)CC3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=C1C=C2C(=O)NC(=O)NC2=O)C(=O)CC3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
97.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.106256

>  <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>
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>
16  18  8
16  19  8
18  22  8
19  23  8
22  25  8
23  25  8
5  11  8
5  8  8
8  10  8
9  10  8
9  11  8

$$$$
