9910098
  -OEChem-10051722463D

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   -3.9426   -1.4608    1.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6953   -4.2247    0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.5037    1.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6893    1.7522   -0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4946    2.5850    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8375    2.6873   -1.0952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2882    2.2400   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.7097    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1565    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.8197    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -3.0467    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -1.9255   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -3.0628   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -2.6365   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -1.3757   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.1459   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.4708    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0191   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.3058    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    0.9390    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.0185    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    2.2031   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.6613    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    3.7065   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3123    3.6832    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    3.6740    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309    0.4733    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    1.8131   -3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -4.1923    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -5.1039    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -3.3078    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3502   -2.4652   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4733    1.9824   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.3834    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUCQGGOGHZRELS-LSCFUAHRSA-N/SDF?record_type=3d

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(OCCC2=CC=C(Cl)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1

> <INCHI_KEY>
WUCQGGOGHZRELS-LSCFUAHRSA-N

> <FORMULA>
C18H20ClN5O5

> <MOLECULAR_WEIGHT>
421.84

> <EXACT_MASS>
421.1152965

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6420832552505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{6-amino-2-[2-(4-chlorophenyl)ethoxy]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.047329883333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891192645371394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454001065448079

> <JCHEM_PKA_STRONGEST_BASIC>
3.216282518280162

> <JCHEM_POLAR_SURFACE_AREA>
148.77

> <JCHEM_REFRACTIVITY>
103.77719999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$