Mrv1909 05201914282D          

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   -2.5785   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1300   -3.2456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14808

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1

> <INCHI_KEY>
MJVKYGMNSQJLIN-KYZVSKTDSA-N

> <FORMULA>
C18H25ClFN3O6

> <MOLECULAR_WEIGHT>
433.86

> <EXACT_MASS>
433.1415914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.59331473998887

> <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)-2-(chloromethyl)-4-fluoro-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0511281186666657

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.216999745485555

> <JCHEM_PKA_STRONGEST_BASIC>
3.817199196543202

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
98.79140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14808

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lumicitabine

> <SYNONYMS>
ALS-008176; Lumicitabine

$$$$