58111426
  -OEChem-12152013133D

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    1.7921    0.4530    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.0074   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -2.1816    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.4876    2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    1.8680    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -2.0679   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.4374    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -3.3846   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7929    2.3577   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.7317    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -1.4000   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -0.7643   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=C2N=CNC2=NC=N1)C1=C(C(=O)N2C(C)=CSC2=N1)C1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1

> <INCHI_KEY>
RSIWALKZYXPAGW-NSHDSACASA-N

> <FORMULA>
C20H16FN7OS

> <MOLECULAR_WEIGHT>
421.45

> <EXACT_MASS>
421.1121075

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003457838525625575

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33493741366985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-fluorophenyl)-3-methyl-7-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.7610824126666667

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.223673327497988

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.753502321682284

> <JCHEM_PKA_STRONGEST_BASIC>
3.2039105580962244

> <JCHEM_POLAR_SURFACE_AREA>
99.16

> <JCHEM_REFRACTIVITY>
115.91590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$