134168328
  -OEChem-12152013173D

 56 60  0     0  0  0  0  0  0999 V2000
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    6.2848   -0.1682    2.0028 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    0.3206   -1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.7079    0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -4.9184    0.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    3.4564   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104   -1.5129   -2.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -3.5807    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.7242    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -2.9070   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -1.3019    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.4868   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.6857    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    1.3327    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.4225   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.7386    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.6152    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.8103   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.7935   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.2832    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    3.3809    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.6678    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.5420    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.6137    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    0.4138   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.1791   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.0207    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385    0.0777   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.2951    1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -0.3757   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209   -0.6334   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -0.4160    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -0.8803    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -1.1191   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -3.6782   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -3.1752    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.6778    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -3.4908   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -2.8682   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.7033    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -1.4173    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -1.5313   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.0173   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -5.3682    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -5.4954   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.4691    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    3.4359   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    4.4650    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    3.2134    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.9241    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.5611   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GHILNKWBALQPDP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1CCN(CC1)C1=C(C=NC2=CC=C(C=C12)C1=C(O)C(=CC=C1)C#N)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2

> <INCHI_KEY>
GHILNKWBALQPDP-UHFFFAOYSA-N

> <FORMULA>
C27H22F2N4O

> <MOLECULAR_WEIGHT>
456.497

> <EXACT_MASS>
456.17616767

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5304529141579488

> <JCHEM_AVERAGE_POLARIZABILITY>
46.896125084308046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.6634610035900934

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07496324299999

> <JCHEM_PKA_STRONGEST_BASIC>
10.033344935517485

> <JCHEM_POLAR_SURFACE_AREA>
86.16999999999999

> <JCHEM_REFRACTIVITY>
128.1974

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$