441047
  -OEChem-10051721263D

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   10.3875    3.9151   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6474   -1.0772   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6397    2.4212    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4103   -2.8697   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCOCC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

> <INCHI_KEY>
JLSNWEWWUSOSMP-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2N2O6

> <MOLECULAR_WEIGHT>
473.347

> <EXACT_MASS>
472.116791988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.423023969486472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
50.293911420254304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.664638265333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115898708553182

> <JCHEM_PKA_STRONGEST_BASIC>
2.7343258562052037

> <JCHEM_POLAR_SURFACE_AREA>
95.54

> <JCHEM_REFRACTIVITY>
117.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$