Mrv1909 05201915312D          

 23 26  0  0  1  0            999 V2000
    0.5429    2.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9716    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.9915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    3.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5755    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    5.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3305    6.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    4.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 16  1  0  0  0  0
 10 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15439

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](C[C@@H]1N2C=NC=C2C2=CC=CC(F)=C12)[C@H]1CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1

> <INCHI_KEY>
YGACXVRLDHEXKY-WXRXAMBDSA-N

> <FORMULA>
C18H21FN2O2

> <MOLECULAR_WEIGHT>
316.376

> <EXACT_MASS>
316.158706087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98422560833749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4r)-4-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7565641903333338

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.886386127036763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756246559891666

> <JCHEM_PKA_STRONGEST_BASIC>
6.013526581798261

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
85.6068

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15439

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Navoximod

> <SYNONYMS>
Navoximod

$$$$