20058
  -OEChem-10051722043D

 44 45  0     1  0  0  0  0  0999 V2000
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   -0.4768    3.2787   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -2.8235   -1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    0.8383   -0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.0151    2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -0.4905    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    4.3900    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -0.6183   -0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -1.6603   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -0.2150    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5362   -0.9763    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302    1.0665   -0.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2578   -0.6237   -0.7841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9300    2.1404    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.7760   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.5245   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.2548   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -2.7593    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.6196    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -0.5450   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    4.3433    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.0884   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2512    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.4678   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.0348    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.6030    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.5118   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -1.3081   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.7941    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.4196    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3795   -2.4804   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.5280    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -2.0461   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -1.2421   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -0.5674   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6918    6.3110    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4516    5.7939   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1

> <INCHI_KEY>
AUFUWRKPQLGTGF-FMKGYKFTSA-N

> <FORMULA>
C15H18N2O9

> <MOLECULAR_WEIGHT>
370.314

> <EXACT_MASS>
370.101230168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.341688795547356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.0918659106666677

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.701298656594782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287099696651974

> <JCHEM_POLAR_SURFACE_AREA>
137.53999999999996

> <JCHEM_REFRACTIVITY>
80.02010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$