Mrv1909 12031922422D          

 40 44  0  0  0  0            999 V2000
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   -2.4533    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    1.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.4650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7881    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.1784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    3.2907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    3.5905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    2.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -2.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
 22 25  1  0  0  0  0
 12 13  2  0  0  0  0
  5 26  2  0  0  0  0
 13  8  1  0  0  0  0
  3 27  1  0  0  0  0
  5  7  1  0  0  0  0
 27 28  1  0  0  0  0
 10 14  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 15  1  0  0  0  0
 28 31  1  0  0  0  0
 25 35  1  0  0  0  0
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  1  4  1  0  0  0  0
 34 32  1  0  0  0  0
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  7 16  1  6  0  0  0
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  8  9  2  0  0  0  0
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  3  5  1  0  0  0  0
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 17 19  2  0  0  0  0
 33 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12228

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(F)C(=CC=C1)[C@@H]1CC[C@@H](NC(=O)N2CCC(CC2)N2C(=O)NC3=C2C=CC=N3)C(=O)N(CC(F)(F)F)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1

> <INCHI_KEY>
CGDZXLJGHVKVIE-DNVCBOLYSA-N

> <FORMULA>
C26H27F5N6O3

> <MOLECULAR_WEIGHT>
566.523

> <EXACT_MASS>
566.206479785

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.42974912792381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.6310170006666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.266030624927692

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.687045785797533

> <JCHEM_PKA_STRONGEST_BASIC>
3.1587965532247666

> <JCHEM_POLAR_SURFACE_AREA>
97.88

> <JCHEM_REFRACTIVITY>
134.60000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12228

> <SECONDARY_ACCESSION_NUMBERS>
DB05760

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Telcagepant

> <SYNONYMS>
Telcagepant

> <SALTS>
Telcagepant potassium

$$$$