4987
  -OEChem-10121500452D

 52 54  0     1  0  0  0  0  0999 V2000
    3.7320    4.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -2.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -3.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -2.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -1.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -2.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -3.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 47  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  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 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  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 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgIQCAAADSrhlyY38L/MEgCgASZjZACCgC0xF6AJ2KAodpiKeGLB29GUZAhskALYyCcQAAAIAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PMXCMJLOPOFPBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
388.177837

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.8944

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.177837

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
17  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  15  8
4  19  8
5  15  8
5  16  8
6  16  8
6  18  8
7  17  8
7  19  8
9  28  3

$$$$