40943631
  -OEChem-05142414072D

 59 62  0     1  0  0  0  0  0999 V2000
    3.7320    1.0117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    3.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5325    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2241    0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.4043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2241    3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165    4.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571    4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250    4.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    3.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248    1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    2.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9665    2.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    3.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502    4.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    4.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196    5.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    5.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154    4.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0750    5.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  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 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 48  1  0  0  0  0
 11 10  1  1  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  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 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
40943631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAwQIAAAAAAAACxAAAAHgQQAAAADBThmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiPJiqE8RuHMCIs0ROaqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-homoveratryl-6-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-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)/p+1/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPCAGCKXXGXXAK-OAHLLOKOSA-O

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
433.19095159

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N4O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN2C3=C(C[NH+](CN3)CC4CCCO4)C(=O)NC2=S)OC

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.19095159

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
11  10  5
15  17  8
15  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  17  8
8  21  8
9  19  8
9  21  8

$$$$