Mrv1652306031606392D          

 41 45  0  0  1  0            999 V2000
   -1.2466    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    6.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    4.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    5.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2009    3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    7.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    5.6085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    4.4679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    2.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    5.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    2.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    4.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    2.5464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    4.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
 18  9  2  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  2  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 12  1  1  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 13  2  0  0  0  0
 31 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 13  1  0  0  0  0
 32 23  2  0  0  0  0
 33 14  2  0  0  0  0
 34 11  1  0  0  0  0
 34 15  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 38 26  1  0  0  0  0
 39 12  1  0  0  0  0
 39 36  2  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043165

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(C)(C1=NC=NC=C1F)C(CN1C=NC=N1)(OS(=O)(=O)C[C@@]12CCC([H])(CC1=O)C2(C)C)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28F3N5O4S/c1-16(23-21(29)10-30-13-32-23)26(11-34-15-31-14-33-34,19-5-4-18(27)9-20(19)28)38-39(36,37)12-25-7-6-17(8-22(25)35)24(25,2)3/h4-5,9-10,13-17H,6-8,11-12H2,1-3H3/t16?,17?,25-,26?/m0/s1

> <INCHI_KEY>
FTYCTPRDKYLVFU-IXPLTUDTSA-N

> <FORMULA>
C26H28F3N5O4S

> <MOLECULAR_WEIGHT>
563.6

> <EXACT_MASS>
563.181410065

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.46548375319475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl [(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.702177534333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.950616627410906

> <JCHEM_PKA_STRONGEST_BASIC>
2.2633420690583006

> <JCHEM_POLAR_SURFACE_AREA>
116.92999999999999

> <JCHEM_REFRACTIVITY>
146.1597

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl [(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2RS,3SR)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (1R)-10-camphorsulphonate

> <CAS>
188416-34-4

$$$$