157815
  -OEChem-05092415262D

 31 32  0     1  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -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
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAADCjBFwQH8L7JkACgAyZjZACAgC2xEKABWaAoVBiASABASUAUBAgIEALIACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-1,3-dimethylbut-2-enyl]-7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-4-methylpent-3-en-2-yl]-7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-4-methylpent-3-en-2-yl]-7<I>H</I>-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-4-methylpent-3-en-2-yl]-7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-4-methylpent-3-en-2-yl]-7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-1,3-dimethylbut-2-enyl]-(7H-purin-6-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N5/c1-7(2)4-8(3)16-11-9-10(13-5-12-9)14-6-15-11/h4-6,8H,1-3H3,(H2,12,13,14,15,16)/t8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGNPWLZSKYBNGQ-MRVPVSSYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
217.13274550

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
217.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=C(C)C)NC1=NC=NC2=C1NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C=C(C)C)NC1=NC=NC2=C1NC=N2

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.13274550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  6
10  12  8
2  10  8
2  15  8
3  16  8
3  7  8
4  12  8
4  15  8
5  12  8
5  16  8
7  10  8

$$$$