53454590
  -OEChem-05142407222D

 45 47  0     1  0  0  0  0  0999 V2000
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 12 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53454590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADQyBmAIzzoPABACIAiXSWACCCAAlIgAIiAEGbMiMJjrM9ZuEMShs1TPI6ae42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-[1-(4-methoxyphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-yl]vinylamino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethenylamino]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethenylamino]benzoate

> <PUBCHEM_IUPAC_NAME>
4-[1-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethenylamino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-[1-(4-methoxyphenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethenylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-[2,4,6-triketo-1-(4-methoxyphenyl)hexahydropyrimidin-5-yl]vinylamino]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O6/c1-11(21-13-5-3-12(4-6-13)19(26)27)16-17(24)22-20(28)23(18(16)25)14-7-9-15(29-2)10-8-14/h3-10,16,21H,1H2,2H3,(H,26,27)(H,22,24,28)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RKZWOCDPQLIAFB-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
394.10391024

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N3O6-

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=O)C(=C)NC3=CC=C(C=C3)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=O)C(=C)NC3=CC=C(C=C3)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.10391024

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  12  3
14  17  8
14  18  8
16  23  8
16  24  8
17  20  8
18  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$