160355
  -OEChem-05102407442D

 52 54  0     1  0  0  0  0  0999 V2000
    2.5369    2.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    2.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    3.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    1.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963    2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    3.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8406    4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836    4.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    4.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607    3.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 47  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  9  3  1  6  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQCAAADCjhnwY38L/MEgCgAyZjZACCgC0xEKAJ2KAoVJiKeCLA2VGUZAhskALYiCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]-1-butanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTIHMVBBUGXLCJ-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
354.21680947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.21680947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  13  8
2  10  8
2  15  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  3  6
4  10  8
4  14  8
5  11  8
5  15  8
6  13  8
6  14  8

$$$$