49792108
  -OEChem-04252401312D

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    4.5981   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
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 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 14 18  2  0  0  0  0
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 16 33  1  0  0  0  0
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 17 23  2  0  0  0  0
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 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHgYQAAAADA7F3iaz97bIFAikAyZiZACDqKkhL7BJmLw+bpiMLuLl+9vENCxu0BPo6CeQwCAOAAAAAAAIABAAAAAAABAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17ClN4OS/c1-26-17-9-5-2-6-13(17)12-22-20-24-16-10-11-27-18(16)19(25-20)23-15-8-4-3-7-14(15)21/h2-11H,12H2,1H3,(H2,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FMDXAQXDRORWOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
396.0811600

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
396.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)SC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)SC=C3

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.0811600

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  12  8
12  16  8
14  18  8
15  20  8
16  19  8
17  22  8
17  23  8
18  21  8
2  10  8
2  19  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  11  8
6  13  8
7  12  8
7  13  8
9  14  8
9  15  8

$$$$