91844733
  -OEChem-12152013033D

 59 62  0     1  0  0  0  0  0999 V2000
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    1.6853   -1.2675   -1.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.4472    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.8550   -0.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.0421   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8511   -1.4052   -0.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6527   -2.8880    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.5798    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.0325   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8341    3.2608    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9331   -1.2108   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.5459    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -0.7986   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8402   -0.9887    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -1.6513   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    0.0059   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -2.7915    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -4.3741    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -3.2849    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.1921   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.4835   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7272    3.1254   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    4.7438   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    4.5126   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    2.2881    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.1226    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C2N=C(NC[C@H]3CCNC[C@@H]3O)C=C(NCC3=CC=CC=C3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1

> <INCHI_KEY>
YCVGLKWJKIKVBI-MJGOQNOKSA-N

> <FORMULA>
C22H30N6O

> <MOLECULAR_WEIGHT>
394.523

> <EXACT_MASS>
394.24810961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013154349214126

> <JCHEM_AVERAGE_POLARIZABILITY>
45.77050549002736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.322771740666668

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.60400964307766

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.54643938712932

> <JCHEM_PKA_STRONGEST_BASIC>
9.725661008268581

> <JCHEM_POLAR_SURFACE_AREA>
86.51

> <JCHEM_REFRACTIVITY>
128.76850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$