16122663
  -OEChem-10051722393D

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    1.2901   -2.4329   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7341    1.0206    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -3.9325    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.6801   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    1.1845   -0.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -0.4259   -0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    1.5380    1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0919    1.1896    0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9366    1.0387   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1121   -0.0538    0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0238    0.9250    2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3563    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6063    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.6004   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    2.0304   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    3.2350   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -1.0253    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -3.6861    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.0328   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -4.7274   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    2.8072   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    4.2313    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -6.0379   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -4.9421   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    1.0456    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8497   -0.0165   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1645    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5166    1.2958    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.5142    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -1.3420    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.2919    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    3.7042   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -2.0265    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -4.3564   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    3.6664   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    2.0711   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    2.3486   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    5.1214   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    3.7880    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    4.5526    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -6.7680   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -6.4788    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -5.8744    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1

> <INCHI_KEY>
MLESJYFEMSJZLZ-MAAOGQSESA-N

> <FORMULA>
C18H26FN3O6

> <MOLECULAR_WEIGHT>
399.419

> <EXACT_MASS>
399.180563732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.680005577315086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.7434462293333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.216979849202144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27535080250403887

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
94.19669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$