25025505
  -OEChem-10051722443D

 56 60  0     0  0  0  0  0  0999 V2000
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    6.5392    0.4229   -1.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    1.5368   -0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4479   -2.2003    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1248   -0.6615    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -2.6520    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    0.5689   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -2.6158   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4390   -1.9456   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.2958    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    1.2832   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    2.2497   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589    3.1784   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992    2.6323    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   -0.4416    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    0.4117    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -0.6334   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.8815    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    1.0732    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    0.0280   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    2.3955    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -3.0537    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -2.5468   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.9007   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.2114    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -1.4138    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -2.1768   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -0.9126   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    0.1756    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.4761    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9762    3.0178    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    1.1618   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    4.1459    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    3.3879   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246    1.6864   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$