24801863
  -OEChem-10051721133D

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    1.4437   -1.1586    0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6593   -3.1816   -0.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.7781   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.4433    1.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5034   -0.7525    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.6631    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -0.7416    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8548    0.5080   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.0388   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.9437   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -1.4841   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.5403    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -3.4450   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.6251   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442    0.6620   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.3365    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.7194    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.4931   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.7179    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.7940   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    3.4157   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.3701    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1976   -0.2126   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -2.8747   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -4.3640   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129   -0.2707   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)

> <INCHI_KEY>
AJLILYAPRHIFAS-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O

> <MOLECULAR_WEIGHT>
365.4322

> <EXACT_MASS>
365.196408393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5576367405564602

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54103181372056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.13779708766666776

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.418210611295336

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819723044050395

> <JCHEM_PKA_STRONGEST_BASIC>
7.073317018983399

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
105.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$