44246403
  -OEChem-05102419382D

 50 52  0     1  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0901    0.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.5347    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
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    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
    8.4837    3.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    3.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599    2.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    1.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280    2.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    3.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADATBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOjMiNJiqE8RuEMCpswROKqEew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-propyl-2-thioxo-1-veratryl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4O3S/c1-4-7-21-10-13-16(19-11-21)22(18(26)20-17(13)23)9-12-5-6-14(24-2)15(8-12)25-3/h5-6,8,19H,4,7,9-11H2,1-3H3,(H,20,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FBESZLCTQRAXBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
376.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  8
10  16  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  11  8
7  17  8
8  16  8
8  17  8

$$$$