Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05105

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N3O3

> <MOLECULAR_WEIGHT>
381.349

> <EXACT_MASS>
381.130026072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.35358515068756e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46116680469569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.039220539666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6388538042407297

> <JCHEM_POLAR_SURFACE_AREA>
74.18

> <JCHEM_REFRACTIVITY>
104.11530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05105

> <SECONDARY_ACCESSION_NUMBERS>
DB08716

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pleconaril

> <SYNONYMS>
Pleconaril

$$$$