53236148
  -OEChem-05092408552D

 56 59  0     1  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   -2.0000    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    1.0000    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
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -2.5000    0.0000 C   0  0  1  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
    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
    6.3301    0.5000    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
    3.7320   -2.0000    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
    5.4641   -4.0000    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
    7.8600   -0.0000    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
    3.7320   -5.0000    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
    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
    4.5981   -1.8800    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
    4.0420   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.5369    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   -3.6900    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
    6.0010   -5.3100    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
    7.1730    2.2167    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 24  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 15  1  0  0  0  0
  4 42  1  0  0  0  0
 14  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53236148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHgQQAAAADCjl3gaz8bfIFAikAyZiZACDoKkhCLAJmLQoRJiKaKLg2dGXJAxokAL4yCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(2-morpholinoethyl)-N4-[(1R)-1-phenylethyl]-7-vinyl-thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethenyl-N2-[2-(4-morpholinyl)ethyl]-N4-[(1R)-1-phenylethyl]thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethenyl-2-<I>N</I>-(2-morpholin-4-ylethyl)-4-<I>N</I>-[(1<I>R</I>)-1-phenylethyl]thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
7-ethenyl-2-N-(2-morpholin-4-ylethyl)-4-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethenyl-N2-(2-morpholin-4-ylethyl)-N4-[(1R)-1-phenylethyl]thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholinoethyl-[4-[[(1R)-1-phenylethyl]amino]-7-vinyl-thieno[3,2-d]pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5OS/c1-3-17-15-29-20-19(17)25-22(23-9-10-27-11-13-28-14-12-27)26-21(20)24-16(2)18-7-5-4-6-8-18/h3-8,15-16H,1,9-14H2,2H3,(H2,23,24,25,26)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIADULCZQIMHJH-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
409.19363168

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=NC(=NC3=C2SC=C3C=C)NCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=CC=C1)NC2=NC(=NC3=C2SC=C3C=C)NCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.19363168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  24  8
16  17  8
17  18  8
18  21  8
19  22  8
19  23  8
21  24  8
22  25  8
23  26  8
25  28  8
26  28  8
14  5  5
6  15  8
6  16  8
7  15  8
7  18  8

$$$$