52914971
  -OEChem-12152013033D

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    6.3598    1.0779   -1.6809 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    0.5630   -1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3228   -0.9501   -1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0952   -0.2319   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.3851    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.6138   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    0.4017   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.5376   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.3017    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.5063    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    1.7901   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    1.5139   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.9277   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    0.2304    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -0.7993   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.7646    2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -1.7925   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    0.3237   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -3.2010   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    0.7770    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934    0.2235    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -1.2303    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    1.0712    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    2.8821    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    2.4272    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.1820    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.4114    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -2.3297   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -2.0217   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8189    1.0866   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.9664   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -2.5593   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.4379   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    2.3097   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8313   -0.1327   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    0.7406    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN(C=C1CN1CCC2(CC1)OCC(F)(F)C1=C2SC(Cl)=C1)C1=NC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3

> <INCHI_KEY>
NKQHBJNRBKHUQR-UHFFFAOYSA-N

> <FORMULA>
C22H23ClF2N4O2S

> <MOLECULAR_WEIGHT>
480.96

> <EXACT_MASS>
480.1198312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9033770254234527

> <JCHEM_AVERAGE_POLARIZABILITY>
48.128423026964725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-({2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]pyridin-3-yl}methanol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.4854865580000007

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.917246284284722

> <JCHEM_PKA_STRONGEST_BASIC>
7.970765747456494

> <JCHEM_POLAR_SURFACE_AREA>
63.41000000000001

> <JCHEM_REFRACTIVITY>
119.58130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$