Mrv1652305311723072D          

 49 52  0  0  0  0            999 V2000
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   -3.9207   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3498   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0786    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.7683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    0.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5009    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    1.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    2.0106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.0016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.4221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.4405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    3.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    4.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7631    5.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0486    4.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7631    6.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    5.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    5.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    6.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    5.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
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  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
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 41 45  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01473

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(F)(CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C31H35F4N3O10S/c1-29(32,15-47-28-23(41)21(39)22(40)24(48-28)27(43)44)13-20(26(42)38-30(14-36)11-12-30)37-25(31(33,34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)49(2,45)46/h3-10,20-25,28,37,39-41H,11-13,15H2,1-2H3,(H,38,42)(H,43,44)/t20-,21-,22-,23+,24-,25-,28+,29?/m0/s1

> <INCHI_KEY>
XHSMOYVDHUJUTE-XNMFSWTPSA-N

> <FORMULA>
C31H35F4N3O10S

> <MOLECULAR_WEIGHT>
717.69

> <EXACT_MASS>
717.197928165

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.74387289277837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-[(4S)-4-[(1-cyanocyclopropyl)carbamoyl]-2-fluoro-2-methyl-4-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.2761768119200354

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.036316078112318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9383566455989523

> <JCHEM_PKA_STRONGEST_BASIC>
3.0164100375316956

> <JCHEM_POLAR_SURFACE_AREA>
215.50999999999996

> <JCHEM_REFRACTIVITY>
160.77680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[(4S)-4-[(1-cyanocyclopropyl)carbamoyl]-2-fluoro-2-methyl-4-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01473

> <NAME>
M3 (Odanacatib)

> <UNII>
G5U3L6136J

$$$$