1939021
  -OEChem-04242421072D

 51 53  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 30  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 26  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1939021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAyhmAIzzoPABACMAiXSWAKCCAAhIgkIiAFG7MiNJirM8Z+GOCrsxRPK6aeQwBAOKAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[4-[(E)-[4,6-dioxo-1-(p-tolyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-methoxy-4-[(<I>E</I>)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-[4,6-diketo-1-(p-tolyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O6S/c1-13-4-7-15(8-5-13)24-21(27)16(20(26)23-22(24)31)10-14-6-9-17(18(11-14)28-2)30-12-19(25)29-3/h4-11H,12H2,1-3H3,(H,23,26,31)/b16-10+

> <PUBCHEM_IUPAC_INCHIKEY>
WKQUWUXWNVLDHX-MHWRWJLKSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
440.10420754

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=C(C=C3)OCC(=O)OC)OC)C(=O)NC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)OC)OC)/C(=O)NC2=S

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.10420754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  17  8
11  18  8
13  20  8
13  21  8
17  22  8
18  23  8
19  22  8
19  23  8
20  24  8
21  26  8
24  25  8
25  26  8

$$$$