11596613
  -OEChem-10051722473D

 56 59  0     1  0  0  0  0  0999 V2000
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    7.2532    0.9240    0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -0.8433   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.2195   -0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.9877    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.1064   -1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    0.0173    1.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    2.0317    0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5136   -0.4144   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8924   -0.0825   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -2.1846   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.9336    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -0.3328    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    0.7546   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    0.1284    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    1.5000   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.4625    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -1.9541   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -3.0350    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -0.7029   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    0.8844    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.8146   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    0.8798    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.2811   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    0.5125    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    1.2292    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    1.6285    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    0.5075   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.4995   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -2.0449    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -2.6319    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4839    1.1923   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -2.9088   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409   -1.3054   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.5018   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.6644    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -3.8195    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -3.4958    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.3219   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.5033    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    3.0562   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    2.7607   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.6115   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.4869    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.0055    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.4869    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -0.6062   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1589   -0.5820   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](NC1=CC(C)=NC2=C(C(C)=NN12)C1=CC=C(OC)C=C1C)C1=NC(C)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1

> <INCHI_KEY>
VKHVAUKFLBBZFJ-SFHVURJKSA-N

> <FORMULA>
C22H26N6O2

> <MOLECULAR_WEIGHT>
406.49

> <EXACT_MASS>
406.211724101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29409005345188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
3.8808266096666664

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.837798825836967

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
127.2423

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

$$$$