4391746
  -OEChem-05072401262D

 34 37  0     1  0  0  0  0  0999 V2000
    4.6660   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    1.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992    0.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913    1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  2  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4391746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAA8SIAAAAAAAFiR/AAAHgAQAAAACBzhlwY19r7JlACgASZjZACCiC2xMKAJ2aAu3JiPbiLEeVqXPCqu0BPaqCeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7<I>H</I>-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydro-1,4-benzodioxin-3-ylmethyl(7H-purin-6-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N5O2/c1-2-4-11-10(3-1)20-6-9(21-11)5-15-13-12-14(17-7-16-12)19-8-18-13/h1-4,7-9H,5-6H2,(H2,15,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KEQSBMDPEZPFFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
283.10692467

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC=CC=C2O1)CNC3=NC=NC4=C3NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC=CC=C2O1)CNC3=NC=NC4=C3NC=N4

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.10692467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  15  8
12  16  8
13  14  8
14  17  8
15  18  8
16  19  8
18  19  8
4  14  8
4  20  8
5  13  8
5  21  8
6  17  8
6  20  8
7  17  8
7  21  8
8  9  3

$$$$