53239540
  -OEChem-05112413272D

 53 56  0     0  0  0  0  0  0999 V2000
    7.2764   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  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 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 42  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
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 28  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHgQQAAAADAjl3gax8bfIFAikAyZiZACDoKkhCLAJmLQoRJiKaKLg2dGXJAxokAL4yCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-benzyl-N2-(2-morpholinoethyl)-7-vinyl-thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethenyl-N2-[2-(4-morpholinyl)ethyl]-N4-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethenyl-N2-(2-morpholin-4-ylethyl)-N4-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[2-(2-morpholinoethylamino)-7-vinyl-thieno[3,2-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5OS/c1-2-17-15-28-19-18(17)24-21(22-8-9-26-10-12-27-13-11-26)25-20(19)23-14-16-6-4-3-5-7-16/h2-7,15H,1,8-14H2,(H2,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PDBLPLFINIYNFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
395.17798161

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=CSC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=CSC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.17798161

> <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  17  8
1  20  8
15  17  8
15  18  8
16  17  8
18  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  14  8
5  15  8
6  14  8
6  16  8

$$$$