122444668
  -OEChem-11152219443D

 53 56  0     0  0  0  0  0  0999 V2000
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    8.4867    0.3830    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.3095    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1673   -1.5016   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9140   -0.3824   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.8187    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2661   -1.6012   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.4857   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.7330    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.6527   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.4003    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -0.5389   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    2.5609   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    0.3798    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2814    0.2956   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    2.6310   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971    1.5404    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669   -0.7859    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -1.5219   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    3.7438   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3102   -2.9318    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560   -3.9692   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8973   -2.3148    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -1.4442    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717   -1.2886   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    1.0037    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8076   -2.5318   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7503    2.2359    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCC1=CC(NC2=NC=C(O2)C2=CC=C(C=C2)N2CCNC2=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)

> <INCHI_KEY>
ZBAFYGYLXHEICJ-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O3

> <MOLECULAR_WEIGHT>
392.459

> <EXACT_MASS>
392.184840649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7531973980045573

> <JCHEM_AVERAGE_POLARIZABILITY>
43.451635031852824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-{[5-(ethoxymethyl)-2-methylphenyl]amino}-1,3-oxazol-5-yl)phenyl]imidazolidin-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.1729275716666674

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.828575624914716

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.168083672186247

> <JCHEM_PKA_STRONGEST_BASIC>
0.48394519819540394

> <JCHEM_POLAR_SURFACE_AREA>
79.63

> <JCHEM_REFRACTIVITY>
110.68079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-{[5-(ethoxymethyl)-2-methylphenyl]amino}-1,3-oxazol-5-yl)phenyl]imidazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$