49795182
  -OEChem-04262415462D

 46 48  0     0  0  0  0  0  0999 V2000
    7.2764    0.4453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgB/AAAHgQQAAAADAjl3gaz8bbIFAikAyZiZACDoKkhCrBJmLw4ZJiKKKLg2dGFJAxokAL4yCcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-[(2,4-dimethylphenyl)methyl]-2-<I>N</I>-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-[(2,4-dimethylphenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,4-dimethylbenzyl)-[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4OS/c1-12-4-5-14(13(2)10-12)11-20-17-16-15(6-9-24-16)21-18(22-17)19-7-8-23-3/h4-6,9-10H,7-8,11H2,1-3H3,(H2,19,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCTHZZFXNQZAFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
342.15143251

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)CNC2=NC(=NC3=C2SC=C3)NCCOC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)CNC2=NC(=NC3=C2SC=C3)NCCOC)C

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.15143251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  12  8
1  22  8
10  12  8
11  16  8
12  15  8
13  14  8
14  16  8
15  20  8
20  22  8
4  10  8
4  18  8
6  15  8
6  18  8
7  11  8
7  9  8
9  13  8

$$$$