44246371
  -OEChem-04262413212D

 53 55  0     1  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    3.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589    3.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    3.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    3.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    3.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  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 10  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADATBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiNJiqE8RuEMCIswROKqEew0LIOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N4O3S/c1-4-9-22-11-14-17(20-12-22)23(19(27)21-18(14)24)10-8-13-6-5-7-15(25-2)16(13)26-3/h5-7,20H,4,8-12H2,1-3H3,(H,21,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HNVKPQQOARPILL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
390.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

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

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

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$