Mrv1652306031609312D          

 32 34  0  0  1  0            999 V2000
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   -0.7281   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
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 32 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045623

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(CSC([H])(O1)C(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C)N1C=C(F)C(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1

> <INCHI_KEY>
AUTCQXVTOIJYOT-URSAWGJDSA-N

> <FORMULA>
C18H26FN3O4S

> <MOLECULAR_WEIGHT>
399.48

> <EXACT_MASS>
399.162805666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18293305493677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.7314915920000002

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3800585871014714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09861561117393225

> <JCHEM_POLAR_SURFACE_AREA>
95.21000000000001

> <JCHEM_REFRACTIVITY>
110.60040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-(5-fluoro-2-hydroxy-4-iminopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate

$$$$