57519748
  -OEChem-10051722413D

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    2.9400    3.0252    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7294   -1.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9483    2.1574    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2698   -3.2257   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2189   -0.1263    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    0.2416    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8015   -2.7186   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0237   -4.2202   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@@H](C)CN1C(=O)N(C)C2=C1C1=CC(=CC=C1N=C2)C1=CC(=CN=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1

> <INCHI_KEY>
ACCFLVVUVBJNGT-AWEZNQCLSA-N

> <FORMULA>
C23H26N4O3

> <MOLECULAR_WEIGHT>
406.486

> <EXACT_MASS>
406.200490713

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33555456957296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methyl-1H,2H,3H-imidazo[4,5-c]quinolin-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.1220171813333337

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.342664461939531

> <JCHEM_PKA_STRONGEST_BASIC>
4.305489852938418

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
114.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methylimidazo[4,5-c]quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$