44246386
  -OEChem-05092401382D

 53 55  0     1  0  0  0  0  0999 V2000
    3.7320    1.4879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0087    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2241    1.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    4.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966    2.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    2.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    2.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    2.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    3.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9751    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 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 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>
44246386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADCzBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiNJiqE8RuEMCIswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RPFKIFDEHDLJIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
390.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=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>
12  13  8
12  15  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  13  8
7  18  8
8  15  8
8  18  8

$$$$