44246375
  -OEChem-05102418072D

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    4.5981    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    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   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    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
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    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
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    7.6855    4.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6070    2.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    4.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599    4.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    3.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280    4.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    4.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    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
    6.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9501   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
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  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 36  1  0  0  0  0
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  8 18  1  0  0  0  0
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  9 11  1  0  0  0  0
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 12 33  1  0  0  0  0
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 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 20  1  0  0  0  0
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 27 53  1  0  0  0  0
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 28 55  1  0  0  0  0
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 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADAThmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiNJiqE8RuGOCKswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N4O3S/c1-4-10-24-13-16-19(22-14-24)25(21(29)23-20(16)26)11-9-15-7-8-17(27-5-2)18(12-15)28-6-3/h7-8,12,22H,4-6,9-11,13-14H2,1-3H3,(H,23,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
JCOPZSBXWIKDIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
418.20386201

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OCC)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OCC)OCC

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.20386201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
11  15  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  10  8
6  18  8
8  15  8
8  18  8

$$$$