46181428
  -OEChem-11191922303D

 47 49  0     1  0  0  0  0  0999 V2000
    3.1392    3.8339    1.5660 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    3.8094   -0.0546 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    4.7346   -0.3516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.5798    1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    0.2925    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    0.1965   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.3810   -0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.6295   -0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.9956   -1.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.4034   -1.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -2.4258    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -3.4806   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -3.2061    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -4.0831    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -4.2499   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -1.8154    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.9396   -0.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2969   -0.6897    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.3600    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.8070   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.3460   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.4301   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    3.6354    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.2748    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.0796    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.2115   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.0461   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7630    0.1528    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.6384   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -4.1592   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -3.0481   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -2.5505    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -3.8390    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -3.5950    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -3.8284   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -5.3032   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -5.0472    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.2236    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.6189    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.4431   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.2765    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    0.2143   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -0.7319   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.2891    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    0.0419    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -0.1965   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    0.4260    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  0  0  0  0
  6 28  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 37  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKMLFBRLRVQVJO-ZDUSSCGKSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2CCCC2)N2C=NC(=C2)C(F)(F)F)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1

> <INCHI_KEY>
GKMLFBRLRVQVJO-ZDUSSCGKSA-N

> <FORMULA>
C18H19F3N4O3

> <MOLECULAR_WEIGHT>
396.3637

> <EXACT_MASS>
396.140925109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56612577980455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanamido]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.8383920667228075

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.827094283785435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5918852679146824

> <JCHEM_PKA_STRONGEST_BASIC>
4.208786912075162

> <JCHEM_POLAR_SURFACE_AREA>
97.11000000000001

> <JCHEM_REFRACTIVITY>
94.85319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$