Mrv1909 12031922422D          

 44 46  0  0  0  0            999 V2000
   -5.1909    1.0606    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7277   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.9421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1394    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6078   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -0.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.2121    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7054    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -1.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    3.0980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.1261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.9145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -2.1171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  2  0  0  0  0
 34 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 29 37  1  0  0  0  0
 15 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  0  0  0  0
M  CHG  2   1   1  31  -1
M  END
> <DATABASE_ID>
DBSALT002159

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CCO.FC1=C(F)C(=CC=C1)[C@@H]1CC[C@@H](NC(=O)N2CCC(CC2)N2C(=O)[N-]C3=C2C=CC=N3)C(=O)N(CC(F)(F)F)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F5N6O3.C2H6O.K/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;1-2-3;/h1-5,10,15-16,19H,6-9,11-14H2,(H2,32,33,34,39,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1

> <INCHI_KEY>
VESUVMGLUABQCA-LEVQAPRMSA-M

> <FORMULA>
C28H32F5KN6O4

> <MOLECULAR_WEIGHT>
650.692

> <EXACT_MASS>
650.20422584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.761489560812386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 1-(1-{[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl}piperidin-4-yl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-ide ethanol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.6310170006666667

> <ALOGPS_LOGS>
-3.76

> <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>
95.08000000000001

> <JCHEM_REFRACTIVITY>
132.01919999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002159

> <NAME>
Telcagepant potassium

> <DRUG_DRUGBANK_ID>
DB12228

> <DRUG_NAME>
Telcagepant

> <CAS_NUMBER>
953077-35-5

> <UNII>
L303VER2NG

$$$$