54707081
  -OEChem-05142411452D

 49 52  0     0  0  0  0  0  0999 V2000
    6.8994    1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359    2.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426    1.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    2.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    3.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    4.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    5.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    5.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 49  1  0  0  0  0
  4 17  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 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 25  2  0  0  0  0
 18 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 22 29  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQCAAADAzBngQ9wPPJkgCoAzV3VACCgCAxIiAI2aE4ZNiIJOrI0ZGEMAholyLI2QcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1-(2-phenylethyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[(<I>E</I>)-1-hydroxy-3-(1<I>H</I>-indol-3-yl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[(E)-3-(1H-indol-3-yl)-1-oxidanyl-prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1-phenethyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O4/c27-19(11-10-16-14-24-18-9-5-4-8-17(16)18)20-21(28)25-23(30)26(22(20)29)13-12-15-6-2-1-3-7-15/h1-11,14,24,27H,12-13H2,(H,25,28,30)/b11-10+,20-19-

> <PUBCHEM_IUPAC_INCHIKEY>
KJJCMRFGZNKSBM-CWBSIQJRSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
401.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN2C(=O)C(=C(C=CC3=CNC4=CC=CC=C43)O)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN2C(=O)/C(=C(/C=C/C3=CNC4=CC=CC=C43)\O)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.13755610

> <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>
2

> <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>
10  21  8
10  22  8
13  14  8
13  16  8
13  23  8
14  19  8
16  25  8
21  28  8
22  29  8
23  26  8
25  27  8
26  27  8
28  30  8
29  30  8
7  16  8
7  19  8

$$$$