25808834
  -OEChem-05072422162D

 62 65  0     1  0  0  0  0  0999 V2000
    3.7320    0.4998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1168    5.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0207    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2241    0.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268    2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6201    4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    5.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    2.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    3.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248    1.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    3.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    5.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7434    3.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191    4.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367    5.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144    6.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.9632    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 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  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
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25808834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACxQAAAHgQQAAAADATBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOjMiNJiqE8RuEMCpswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O4S/c1-30-18-7-4-17(5-8-18)13-27-14-19-22(25-15-27)28(24(33)26-23(19)29)11-10-16-6-9-20(31-2)21(12-16)32-3/h4-9,12,25H,10-11,13-15H2,1-3H3,(H,26,29,33)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
IXMBEMJWQHHTSK-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
469.19095159

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N4O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C[NH+]2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C[NH+]2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.19095159

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  14  8
12  15  8
16  20  8
16  21  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
8  14  8
8  18  8
9  15  8
9  18  8

$$$$