46861512
  -OEChem-04232418082D

 55 57  0     0  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 39  1  0  0  0  0
 20 28  1  0  0  0  0
 20 40  1  0  0  0  0
 21 29  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 30  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzhmAYzzoPABACIAiXWWACCCAAlIgAIiIEObMiMJjrM9ZuGMShs1TPI6ee42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 4-[[(<I>Z</I>)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(Z)-[2,4,6-triketo-1-(4-methoxyphenyl)hexahydropyrimidin-5-ylidene]methyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O6/c1-3-4-13-32-22(29)15-5-7-16(8-6-15)24-14-19-20(27)25-23(30)26(21(19)28)17-9-11-18(31-2)12-10-17/h5-12,14,24H,3-4,13H2,1-2H3,(H,25,27,30)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
DJQOOBULRGVOKZ-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
437.15868546

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
437.4

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

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

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.15868546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  20  8
12  21  8
18  24  8
18  25  8
20  28  8
21  29  8
22  26  8
22  27  8
24  26  8
25  27  8
28  31  8
29  31  8

$$$$