71767809
  -OEChem-12022117433D

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    1.7979    3.1152    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    3.0321    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2615    3.2730   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7660    0.9991    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.2791    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0121   -4.2634   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4585   -4.8054    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2345    2.5472    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC(NCC2=CC=CC=C2)=C(NC2CCCCC2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)

> <INCHI_KEY>
WRUIDZKNUAHKTR-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O2

> <MOLECULAR_WEIGHT>
353.466

> <EXACT_MASS>
353.210327121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000019303695479

> <JCHEM_AVERAGE_POLARIZABILITY>
40.308045195074286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.179615741333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.985467317714804

> <JCHEM_PKA_STRONGEST_BASIC>
4.774130487682113

> <JCHEM_POLAR_SURFACE_AREA>
63.25000000000001

> <JCHEM_REFRACTIVITY>
107.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$