Mrv2304 09082321062D          

 26 28  0  0  0  0            999 V2000
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -4.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8865   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -4.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -5.6602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5434   -5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -6.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   -6.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673   -7.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -7.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651   -7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -7.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200   -8.3980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -6.8288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -7.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18067

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NN=N1)O[C@H]1CC[C@@H](CC1)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3N3O4/c17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h3-4,7-9,11H,1-2,5-6H2,(H,23,24)(H,20,21,22)/t9-,11-

> <INCHI_KEY>
UINBFJPVDKLYIY-HOMQSWHASA-N

> <FORMULA>
C16H16F3N3O4

> <MOLECULAR_WEIGHT>
371.316

> <EXACT_MASS>
371.109290496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.32161371406091577

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28054130775663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(1r,4r)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy}-1H-1,2,3-triazole-4-carboxylic acid

> <JCHEM_LOGP>
4.5228121303333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.09215270830416

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1660145495739442

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3201703979356151

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
79.4312

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(1r,4r)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy}-1H-1,2,3-triazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18067

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
5-[[trans-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy]-1H-1,2,3-triazole-4-carboxylic acid

> <SYNONYMS>
5-((trans-4-(4-(trifluoromethoxy)phenyl)cyclohexyl)oxy)-1h-1,2,3-triazole-4-carboxylic acid; 5-[[trans-4-[(trifluoromethoxy)phenyl]cyclohexyl]oxy]-1H-1,2,3-triazole-4-carboxylic acid

$$$$