49789494
  -OEChem-06191316292D

 51 54  0     0  0  0  0  0  0999 V2000
    6.4103   -0.6953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   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
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.3047    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
    7.9939   -1.5000    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
    4.5981    2.5000    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
    8.4939   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.6340    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
    2.8660    3.5000    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   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.5000    0.0000 C   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
    5.4641    5.0000    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
    3.1215    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
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 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
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 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHgQQAAAADAzB3gYz97bIFAikAyZiZACDqKkhKrBJmLw+bJiMLiLk+duENCxs0BPo6CewwNAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-allyl-N4-[(3-methoxyphenyl)methyl]-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-[(3-methoxyphenyl)methyl]-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
allyl-[4-(m-anisylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4OS/c1-3-12-24-23-26-19-14-20(17-9-5-4-6-10-17)29-21(19)22(27-23)25-15-16-8-7-11-18(13-16)28-2/h3-11,13-14H,1,12,15H2,2H3,(H2,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DUDPJHCRAOFWCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
402.151432

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
402.51198

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.151432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  7  8
10  12  8
13  16  8
13  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  24  8
19  25  8
20  22  8
21  22  8
24  26  8
25  26  8
4  15  8
4  8  8
5  15  8
5  9  8
7  8  8
7  9  8
9  12  8

$$$$