49789310
  -OEChem-05122420182D

 47 50  0     0  0  0  0  0  0999 V2000
    8.1424   -0.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   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
    7.1962   -0.2500    0.0000 C   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
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    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
    8.1424    1.0547    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   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    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
    5.2087    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    4.5981    5.8700    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
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADAzF3g6z97bIFAikAyZiZACDqKkhKrBJmLw+bJiMLqLk+duENCxuwBPo6CeQwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-fluorobenzyl)-[2-(o-anisylamino)thieno[3,2-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19FN4OS/c1-27-18-9-5-3-7-15(18)13-24-21-25-17-10-11-28-19(17)20(26-21)23-12-14-6-2-4-8-16(14)22/h2-11H,12-13H2,1H3,(H2,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
TZDVQXGVZOVVMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
394.12636058

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19FN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.12636058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  21  8
1  9  8
12  17  8
13  16  8
13  18  8
15  19  8
15  20  8
16  22  8
17  21  8
18  23  8
19  25  8
20  26  8
22  24  8
23  24  8
25  27  8
26  27  8
6  14  8
6  8  8
7  12  8
7  14  8
8  9  8
9  12  8

$$$$