40920453
  -OEChem-04262420402D

 52 54  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
    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  3  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
    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
    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
    9.1301    3.0247    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
    9.6268    3.8926    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
   10.6268    3.8965    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
    8.4381    3.5589    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
    9.0248    2.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    2.8149    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
    4.3860    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
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147    4.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    3.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    4.4346    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 16  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 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
40920453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADATBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiNJiqE8RuEMCIs0ROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-allyl-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-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N4O3S/c1-4-8-22-11-14-17(20-12-22)23(19(27)21-18(14)24)9-7-13-5-6-15(25-2)16(10-13)26-3/h4-6,10,20H,1,7-9,11-12H2,2-3H3,(H,21,24,27)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
AZQRVALXIPUIRL-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
389.16473685

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N4O3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

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

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

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.16473685

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
11  12  8
11  15  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  12  8
7  16  8
8  15  8
8  16  8

$$$$