67203741
  -OEChem-04252412222D

 55 58  0     0  0  0  0  0  0999 V2000
    9.8744   -0.4864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    2.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5713    2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0406    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504    0.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703    2.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357    2.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780   -1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   -2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 13 39  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
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 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
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 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67203741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHgQQAAAADAjh3gYz8bfIFAikAyZiZACDoKkhCLAJmLQoRJiKaCLg2dGXJAxokAL4yCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-benzyl-7-ethyl-N2-(2-morpholinoethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-N2-[2-(4-morpholinyl)ethyl]-6-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-benzyl-7-ethyl-2-<I>N</I>-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-benzyl-7-ethyl-2-N-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-N2-(2-morpholin-4-ylethyl)-6-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6-benzyl-7-ethyl-thieno[3,2-d]pyrimidin-2-yl)-(2-morpholinoethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N5OS/c1-2-16-17(14-15-6-4-3-5-7-15)28-19-18(16)24-21(25-20(19)22)23-8-9-26-10-12-27-13-11-26/h3-7H,2,8-14H2,1H3,(H3,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ROROBVQHFIDLIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
397.19363168

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC2=C1N=C(N=C2N)NCCN3CCOCC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC2=C1N=C(N=C2N)NCCN3CCOCC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.19363168

> <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  16  8
1  17  8
14  15  8
14  16  8
15  17  8
17  21  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  15  8
5  20  8
6  20  8
6  21  8

$$$$