60953
  -OEChem-10051719293D

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    7.5383    0.3737   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7669   -0.5089   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    0.4314    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.2555    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

> <INCHI_KEY>
GAGWJHPBXLXJQN-UORFTKCHSA-N

> <FORMULA>
C15H22FN3O6

> <MOLECULAR_WEIGHT>
359.3501

> <EXACT_MASS>
359.149263656

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02311135068885848

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93609197046743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7680360469999987

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.58846629011208

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.626069347893116

> <JCHEM_PKA_STRONGEST_BASIC>
0.07348816553113491

> <JCHEM_POLAR_SURFACE_AREA>
120.69

> <JCHEM_REFRACTIVITY>
82.746

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$