5663297
  -OEChem-05191300122D

 49 51  0     0  0  0  0  0  0999 V2000
   12.3923    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    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
   10.6603    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
    9.7942   -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    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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
   10.6603   -3.0000    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
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    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
    5.4641    2.0000    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
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.5000    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    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.8100    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
    9.2573   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6900    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
   11.2163   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -3.9631    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
  1 13  2  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 28 30  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5663297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzhmAYzzoPABACMAiXWWACCCAAlIgkIiIEObMiMJjrM9ZuGMShs1RPI6ee42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,22H,3H2,1-2H3,(H,23,25,30)/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
XNFHVYURNLMVGC-ATVHPVEESA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
425.104542

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.45766

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

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

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.104542

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$