25808905
  -OEChem-04192410132D

 58 61  0     1  0  0  0  0  0999 V2000
    3.7320    0.9357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4566    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2241    0.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6201    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    3.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    2.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    4.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7434    4.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    5.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280    5.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 14  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
25808905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACxQAAAHgQQAAAADATBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOjMiNJiqE8RuEMCpswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-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-(phenylmethyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-benzyl-1-homoveratryl-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3S/c1-29-19-9-8-16(12-20(19)30-2)10-11-27-21-18(22(28)25-23(27)31)14-26(15-24-21)13-17-6-4-3-5-7-17/h3-9,12,24H,10-11,13-15H2,1-2H3,(H,25,28,31)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
MPGYLBUVNALILU-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
439.18038691

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N4O3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN2C3=C(C[NH+](CN3)CC4=CC=CC=C4)C(=O)NC2=S)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCN2C3=C(C[NH+](CN3)CC4=CC=CC=C4)C(=O)NC2=S)OC

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.18038691

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  13  8
11  14  8
15  19  8
15  20  8
19  22  8
20  23  8
21  24  8
21  26  8
22  25  8
23  25  8
24  27  8
26  28  8
27  29  8
28  29  8
7  13  8
7  17  8
8  14  8
8  17  8

$$$$