Mrv2304 09282321542D          

 28 31  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -4.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18545

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18545

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tildacerfont

> <SYNONYMS>
3-(5-chloro-2-morpholin-4-yl-thiazol-4-yl)-7-(1-ethyl-propyl)-2,5-dimethyl-pyrazolo(1,5-a)pyrimidine; Pyrazolo(1,5-a)pyrimidine, 3-(4-chloro-2-(4-morpholinyl)-5-thiazolyl)-7-(1-ethylpropyl)-2,5-dimethyl-; Pyrazolo(1,5-a)pyrimidine, 3-(4-chloro-2-(4-morpholinyl)-5-thiazolyl)-7-(1-ethylpropyl)-2,5-dimethyl-pyrazolo(1,3-a)pyrimidine

$$$$