16041424
  -OEChem-07282216483D

 53 56  0     0  0  0  0  0  0999 V2000
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    0.4469   -0.5895   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2288   -2.9198    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -3.9533    0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0158    0.6861   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0423   -3.5202    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -4.9189    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4724   -5.1726    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    2.5388   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -6.4291    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    3.8109    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    2.2296   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    4.8011    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    3.2198   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    4.5055   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9917   -3.4872   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0749   -3.7523    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=CC(NC2=NNC(C)=C2)=NC(\C=C\C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+

> <INCHI_KEY>
BLQYVHBZHAISJM-CMDGGOBGSA-N

> <FORMULA>
C21H25N7

> <MOLECULAR_WEIGHT>
375.48

> <EXACT_MASS>
375.217143833

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0633137708086533

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36626145190412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.828861822333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.489139464060212

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071450056273417

> <JCHEM_PKA_STRONGEST_BASIC>
7.330575753278646

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
116.50540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$