5517961
  -OEChem-05132413332D

 57 59  0     0  0  0  0  0  0999 V2000
    7.1962   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 N   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
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  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
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    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
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6 32  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 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5517961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzBmAYzxoPABACIAiVWUACCCAAhIgAIiIEO7MiNJirM8ZuEMCps1zPK6MeQ0LIOIACBAAAAQABAAQIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[(<I>E</I>)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]amino]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[(E)-(1-homoveratryl-2,4,6-triketo-hexahydropyrimidin-5-ylidene)methyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31)/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
YIYRLFJOQLGDMQ-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
452.16958450

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)N/C=C/2\C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.16958450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  17  8
13  18  8
17  19  8
18  21  8
19  22  8
21  22  8
24  25  8
24  26  8
25  28  8
26  29  8
27  28  8
27  29  8

$$$$