9844338
  -OEChem-03082010573D

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    1.8883    0.5651   -0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.1519   -4.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6250   -1.7283   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9488    1.5853   -0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3608    1.4407    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7383    1.5573   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.1766    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.0292    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.8394    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.7870   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.4612    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.4447    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.8962    2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.7402   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.7678    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.7867    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -2.1216    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.1214    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    2.0567    2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0598   -3.4138    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3762    2.5662   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3207    2.5891    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(CC(N)=O)N1C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)

> <INCHI_KEY>
DDYUBCCTNHWSQM-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O5

> <MOLECULAR_WEIGHT>
408.454

> <EXACT_MASS>
408.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7212866871561458e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
42.703087367041746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.648752057666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.493268504576205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3098323296279903

> <JCHEM_POLAR_SURFACE_AREA>
98.93

> <JCHEM_REFRACTIVITY>
110.44009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$