53239944
  -OEChem-04252417102D

 42 45  0     0  0  0  0  0  0999 V2000
    9.8547    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    2.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    4.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    4.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    4.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580    5.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760    4.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  2  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  3  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHgAYAAAADAzBngY/9rbrlACgAzZnZACSjC0xMqAd2aA+fJiMbuLE+duUNChsyBPI6CeQ0PMOgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(3-methoxyphenyl)-N-(4-pyridylmethyleneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(3-methoxyphenyl)-<I>N</I>-(pyridin-4-ylmethylideneamino)-5<I>H</I>-pyrrolo[3,2-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(3-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-(4-pyridylmethyleneamino)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N6O/c1-26-15-4-2-3-14(9-15)16-11-21-18-17(16)22-12-23-19(18)25-24-10-13-5-7-20-8-6-13/h2-12,21H,1H3,(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YMOZGQKWFWKZJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
344.13855916

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.13855916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  10  8
2  12  8
21  23  8
21  24  8
23  25  8
24  26  8
3  19  8
3  9  8
4  13  8
4  19  8
6  20  1
7  25  8
7  26  8
8  12  8
8  9  8
9  10  8

$$$$