134694266
  -OEChem-09282317543D

 54 57  0     0  0  0  0  0  0999 V2000
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   -6.9399   -1.2540   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.3702    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.1650   -0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -1.3415    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    1.5314   -0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -0.2798    0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.1238    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.1767   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.8699   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.3905    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    0.4811   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    0.0211    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.8473   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.0937    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.5488   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.7129   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.7038   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -2.6693   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.3366    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.5494    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.3721    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -2.1082   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    0.0326   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -1.9742    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.8155    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.8604   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -1.8886    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -1.1772   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -2.5667   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    0.3245    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -1.1244    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0734   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.1915   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -1.5540   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    0.9103   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606    1.6738   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -3.3623   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -2.0204   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -3.2581   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.3464    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    0.7472    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    1.1705    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -3.0942   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -2.2265    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242   -0.0727    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7282    0.6311   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6060    3.7935   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)C1=CC(C)=NC2=C(C(C)=NN12)C1=C(Cl)SC(=N1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3

> <INCHI_KEY>
CLKXPWDYEYIPFS-UHFFFAOYSA-N

> <FORMULA>
C20H26ClN5OS

> <MOLECULAR_WEIGHT>
419.97

> <EXACT_MASS>
419.1546594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9133405398574543

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76610690552434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-chloro-4-[2,5-dimethyl-7-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazol-2-yl}morpholine

> <JCHEM_LOGP>
4.927609361333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.414934269623614

> <JCHEM_POLAR_SURFACE_AREA>
55.55

> <JCHEM_REFRACTIVITY>
123.21759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-chloro-4-[2,5-dimethyl-7-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazol-2-yl}morpholine

> <JCHEM_VEBER_RULE>
0

$$$$