5578
 OpenBabel05082101102D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2690    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5578

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADATBmgY/tpZIFACgAjJnZACCiCkxIKAB2CAuzJiNL6LE+VqENCotwBdK6CeQ4PwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

>  <PUBCHEM_IUPAC_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

>  <PUBCHEM_IUPAC_INCHIKEY>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
290.13789

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

>  <PUBCHEM_CACTVS_TPSA>
106

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.13789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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  16  8
10  17  8
11  14  8
12  13  8
13  15  8
14  15  8
4  16  8
4  18  8
5  17  8
5  18  8
9  11  8
9  12  8

$$$$
