Mrv1909 12152018032D          

 32 36  0  0  0  0            999 V2000
    3.8066    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    3.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    3.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.9127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.0753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.9933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    1.6181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    4.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    4.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16048

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16048

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BTRX-246040

$$$$