24933772
  -OEChem-04252410442D

 42 44  0     1  0  0  0  0  0999 V2000
   11.5981   -1.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.9437    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8660   -1.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -0.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124   -1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106   -1.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106    1.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124    1.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -1.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362   -1.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -2.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4995    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 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24933772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACxAAAAHgQQAAAADAzBmAYzBoPABACMAiVSUACCCAAgIAkIiAEOjMiNZjKEsRuUMCps0ROKqUe00BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(3,4-dimethoxyphenyl)methyl]-2-thioxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-thioxo-7-veratryl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5-11-12(9-19)17-16(23)18-15(11)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QYRAPTVITWHXJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
333.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)OC

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
12  15  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  11  8
6  16  8
7  15  8
7  16  8

$$$$