Mrv1652305311722562D          

 43 45  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
   -3.2076   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -2.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.5061   -0.4555    0.0000 O   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    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    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
    3.2128    0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.3785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9298   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3589    0.3785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6443    0.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0734    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9300   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  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
 20 21  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
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  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 17 22  1  1  0  0  0
  2  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5 11  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
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 20 31  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 41  1  6  0  0  0
 39 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01470

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(F)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)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31F4NO10S/c1-26(2,28)12-17(24(38)42-25-20(35)18(33)19(34)21(41-25)23(36)37)32-22(27(29,30)31)15-6-4-13(5-7-15)14-8-10-16(11-9-14)43(3,39)40/h4-11,17-22,25,32-35H,12H2,1-3H3,(H,36,37)/t17-,18-,19-,20+,21-,22-,25-/m0/s1

> <INCHI_KEY>
CLXDIFUURVULNN-WTOYAVKFSA-N

> <FORMULA>
C27H31F4NO10S

> <MOLECULAR_WEIGHT>
637.6

> <EXACT_MASS>
637.160480028

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.718085612473374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7342390916666661

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21263628109986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.454414222701623

> <JCHEM_PKA_STRONGEST_BASIC>
0.9352569713272453

> <JCHEM_POLAR_SURFACE_AREA>
179.69

> <JCHEM_REFRACTIVITY>
140.21720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01470

> <NAME>
M10 (Odanacatib)

> <UNII>
LL57Y74UPA

$$$$