3035850
  -OEChem-10051722543D

 48 51  0     1  0  0  0  0  0999 V2000
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    5.6233   -0.2298    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.3976   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.5730   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.7693   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -2.4968    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.7321   -0.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.3457   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    2.4830   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.0154    1.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1463    0.9829   -0.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408   -0.2870    1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9941   -0.4447   -0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1599   -1.8726   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.3917   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.7154   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.5406   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    1.1323   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -3.8864   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    3.1885   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    0.9023   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.1624   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.6597    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0537    1.1212    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.9586   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2583   -0.0212    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.5740   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5164   -3.9295   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -4.3994   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC(I)=C3)N=C(Cl)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1

> <INCHI_KEY>
IPSYPUKKXMNCNQ-PFHKOEEOSA-N

> <FORMULA>
C18H18ClIN6O4

> <MOLECULAR_WEIGHT>
544.73

> <EXACT_MASS>
544.01228

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22681041046935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.5097161406666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733143372628103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.390080934560014

> <JCHEM_PKA_STRONGEST_BASIC>
1.1310146840192499

> <JCHEM_POLAR_SURFACE_AREA>
134.42

> <JCHEM_REFRACTIVITY>
118.74900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$