137464756
  -OEChem-09122311513D

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    5.8123    1.6913    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    3.1775    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.3193    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    3.3336   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.8755   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.9447    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.4335    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -1.9769    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    2.2529   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5393    0.5658   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -2.9812    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5550    0.8938    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0615   -3.6263   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -3.3054   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.7505   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6074    3.2599   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.2544    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    0.1466    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    4.3235   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2839   -0.0801   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -3.9988    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCOCCOCCOC1=CC=C(C=C1)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO5S/c23-9-10-24-11-12-25-13-14-26-15-16-27-18-7-5-17(6-8-18)21-22-19-3-1-2-4-20(19)28-21/h1-8,23H,9-16H2

> <INCHI_KEY>
XSAIPEACQNRHOL-UHFFFAOYSA-N

> <FORMULA>
C21H25NO5S

> <MOLECULAR_WEIGHT>
403.49

> <EXACT_MASS>
403.145344083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9939304998684781

> <JCHEM_AVERAGE_POLARIZABILITY>
45.971266777667644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-{2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethoxy}ethoxy)ethoxy]ethan-1-ol

> <JCHEM_LOGP>
3.1495422119999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152154

> <JCHEM_PKA_STRONGEST_BASIC>
2.089665581892229

> <JCHEM_POLAR_SURFACE_AREA>
70.04

> <JCHEM_REFRACTIVITY>
118.11630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethoxy}ethoxy)ethoxy]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$