44633765
  -OEChem-05201910433D

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   -5.1011    0.2053   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.3707   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.6424    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8446    2.5944   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.0283   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.3044   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    1.1382   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.1737    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1597    2.9778   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4622    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    2.4056    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7572   -0.3178   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554    1.1006   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -2.4211    2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CNC(=O)C2=CC(=CN=C2C2=NC=CC=C2)C2=CN=CC(Cl)=C2)N=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)

> <INCHI_KEY>
CKTWQGHVNRYNCM-UHFFFAOYSA-N

> <FORMULA>
C24H20ClN5O3

> <MOLECULAR_WEIGHT>
461.91

> <EXACT_MASS>
461.1254672

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3524429634124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5'-chloro-N-[(5,6-dimethoxypyridin-2-yl)methyl]-6-(pyridin-2-yl)-[3,3'-bipyridine]-5-carboxamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.932128526

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23161486991096

> <JCHEM_PKA_STRONGEST_BASIC>
2.9694115715863583

> <JCHEM_POLAR_SURFACE_AREA>
99.12

> <JCHEM_REFRACTIVITY>
123.06899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$