Mrv2304 09132317312D          

 36 39  0  0  1  0            999 V2000
    6.3391    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    2.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5289    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    2.9480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.8243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    2.6343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -2.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -2.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -4.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 24  1  0  0  0  0
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  8 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18174

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(O)CCOC1=CC2=C(C3=CC=CC=C3[C@]2(O)C(F)(F)F)C(=C1)C1=CN(N=C1)C(C)(C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28F3N3O4/c1-23(2,34)9-10-36-16-11-18(15-13-31-32(14-15)24(3,4)22(30)33)21-17-7-5-6-8-19(17)25(35,20(21)12-16)26(27,28)29/h5-8,11-14,34-35H,9-10H2,1-4H3,(H2,30,33)/t25-/m1/s1

> <INCHI_KEY>
KNPYQCPWTWANOG-RUZDIDTESA-N

> <FORMULA>
C26H28F3N3O4

> <MOLECULAR_WEIGHT>
503.522

> <EXACT_MASS>
503.203190883

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.961369035571463

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51647939045718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(9R)-9-hydroxy-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)-9H-fluoren-4-yl]-1H-pyrazol-1-yl}-2-methylpropanamide

> <JCHEM_LOGP>
3.061255524333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.162654667998527

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059770822284499

> <JCHEM_PKA_STRONGEST_BASIC>
2.1846765158875447

> <JCHEM_POLAR_SURFACE_AREA>
110.6

> <JCHEM_REFRACTIVITY>
139.60710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(9R)-9-hydroxy-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl}-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18174

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JTT-251

$$$$