29055025
  -OEChem-04262408052D

 58 61  0     1  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7741    3.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2241    1.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9942    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9705    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    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
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    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
    4.5981   -3.0000    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
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    3.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909    4.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    3.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    2.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081    1.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    4.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    2.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491    2.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592    3.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29055025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAwQIAAAAAAAACxAAAAHgQQAAAADBThmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiPJiqE8RuHMCIswROaqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-homoveratryl-6-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N4O4S/c1-27-17-6-5-14(10-18(17)28-2)7-8-25-19-16(20(26)23-21(25)30)12-24(13-22-19)11-15-4-3-9-29-15/h5-6,10,15,22H,3-4,7-9,11-13H2,1-2H3,(H,23,26,30)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPCAGCKXXGXXAK-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
432.18312656

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN2C3=C(CN(CN3)CC4CCCO4)C(=O)NC2=S)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCN2C3=C(CN(CN3)C[C@H]4CCCO4)C(=O)NC2=S)OC

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.18312656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  6
17  18  8
17  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  18  8
8  21  8
9  20  8
9  21  8

$$$$