Mrv0541 02231218112D          

 30 32  0  0  0  0            999 V2000
    5.6101   -1.0072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.3587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    5.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -1.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 23 26  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05416

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
YDBLKRPLXZNVNB-UHFFFAOYSA-N

> <FORMULA>
C21H18F3NO3S2

> <MOLECULAR_WEIGHT>
453.498

> <EXACT_MASS>
453.068019442

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996831386891701

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37846693101472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.697541455292665

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505515725577127

> <JCHEM_PKA_STRONGEST_BASIC>
2.143979537025459

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
121.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05416

> <SECONDARY_ACCESSION_NUMBERS>
DB13015

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cardarine

$$$$