16746115
  -OEChem-05072410452D

 55 57  0     1  0  0  0  0  0999 V2000
    3.7320    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   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
    7.2764   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   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
    3.7320   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  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
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    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
    3.7320    3.5000    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
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -2.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -3.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -2.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -1.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -3.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -3.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 50  1  0  0  0  0
 10  3  1  1  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgIQCAAADSrhlyY38L/MEgCgASZjZACCgC0xF6AJ2KAodpiKeGLB29GUZAhskALYyCeQAAAMAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-4-methyl-pentan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino]-4-methyl-1-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-4-methylpentan-1-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-4-methylpentan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-4-methyl-pentan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-4-methyl-pentan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27ClN6O/c1-12(2)8-16(10-28)24-20-25-18(23-15-7-5-6-14(21)9-15)17-19(26-20)27(11-22-17)13(3)4/h5-7,9,11-13,16,28H,8,10H2,1-4H3,(H2,23,24,25,26)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGZKIXYCRZWYDF-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
402.1934872

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.1934872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  18  8
18  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
10  3  5
4  16  8
4  20  8
5  16  8
5  17  8
6  17  8
6  19  8
7  18  8
7  20  8

$$$$