Mrv1652310201622572D          

 35 38  0  0  0  0            999 V2000
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -5.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -6.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -4.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -4.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9969   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253   -3.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 11  1  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11881

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=CC(=C(O)C=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)

> <INCHI_KEY>
WLYWTGDTMWWNNG-UHFFFAOYSA-N

> <FORMULA>
C27H33N3O5

> <MOLECULAR_WEIGHT>
479.577

> <EXACT_MASS>
479.242021175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.64581338788975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(morpholin-4-yl)methyl]phenyl}-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.85914733359032

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.088061544039057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497155280595958

> <JCHEM_PKA_STRONGEST_BASIC>
7.049956943838056

> <JCHEM_POLAR_SURFACE_AREA>
108.06

> <JCHEM_REFRACTIVITY>
136.2465

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11881

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AUY922

$$$$