Mrv1652305311722532D          

 46 49  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
   -1.7877    0.3425    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
    3.2076    1.6113    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
    2.4904    2.0195    0.0000 C   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
   -0.3674    2.0016    0.0000 F   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
    1.7786    1.6025    0.0000 C   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
    4.6399    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.3442    0.0000 C   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
    2.5061   -0.4555    0.0000 O   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
    2.5009    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.7773    0.0000 C   0  0  1  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
    0.3547    0.7683    0.0000 C   0  0  1  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
   -0.3571    0.3514    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
   -1.0654   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.4640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    1.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3837    3.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    2.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
 12 11  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
 16 13  1  0  0  0  0
 33 31  1  0  0  0  0
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 31 21  1  1  0  0  0
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 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01469

> <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)NC1(CC1)C1=NC(CS1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34F4N4O6S2/c1-28(2,31)14-21(26(42)38-29(12-13-29)27-37-22(16-45-27)25(41)35-15-23(39)40)36-24(30(32,33)34)19-6-4-17(5-7-19)18-8-10-20(11-9-18)46(3,43)44/h4-11,21-22,24,36H,12-16H2,1-3H3,(H,35,41)(H,38,42)(H,39,40)/t21-,22?,24-/m0/s1

> <INCHI_KEY>
UEBZMZSLTYWZTH-WKJLPXBYSA-N

> <FORMULA>
C30H34F4N4O6S2

> <MOLECULAR_WEIGHT>
686.74

> <EXACT_MASS>
686.185589831

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.8006872002631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{1-[(2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamido]cyclopropyl}-4,5-dihydro-1,3-thiazol-4-yl)formamido]acetic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.0241573349714344

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.059641637653247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7769741260218543

> <JCHEM_PKA_STRONGEST_BASIC>
3.0969782050532233

> <JCHEM_POLAR_SURFACE_AREA>
154.02999999999997

> <JCHEM_REFRACTIVITY>
162.85930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{1-[(2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamido]cyclopropyl}-4,5-dihydro-1,3-thiazol-4-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01469

> <NAME>
M6 (Odanacatib)

> <UNII>
RS3324X9KL

$$$$