Mrv1652310211600022D          

 32 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -6.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -7.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -8.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -7.7801    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12345

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

> <INCHI_KEY>
NFTMKHWBOINJGM-UHFFFAOYSA-N

> <FORMULA>
C22H24N8OS

> <MOLECULAR_WEIGHT>
448.55

> <EXACT_MASS>
448.179378599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64567964287748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-2-[4-(4-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl}-1,3-thiazol-2-yl)piperidin-1-yl]pyrimidine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.5318131573333336

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.086066475472924

> <JCHEM_POLAR_SURFACE_AREA>
94.74000000000001

> <JCHEM_REFRACTIVITY>
125.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-(4-{4-[4-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,3-thiazol-2-yl}piperidin-1-yl)pyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12345

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MBX-2982

$$$$