Mrv1572004251601102D          

 30 33  0  0  0  0            999 V2000
    6.5402   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    5.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -0.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134   -2.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    2.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    1.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967    5.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -3.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  2  0  0  0  0
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 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 21  3  1  0  0  0  0
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 21 19  1  0  0  0  0
 22  9  2  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
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 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005427

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CN2C=C(C=N2)N2C(=O)N(CC3=CC(O)=CC=C3)C(C)(C)C2=O)C(C)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(3,4)25(20(26)29)10-15-6-5-7-17(27)8-15/h5-9,11,27H,10,12H2,1-4H3

> <INCHI_KEY>
XQKWOHNWLKRKNA-UHFFFAOYSA-N

> <FORMULA>
C21H23N5O4

> <MOLECULAR_WEIGHT>
409.446

> <EXACT_MASS>
409.175004241

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49523643868509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.9253381029999996

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41443132677583

> <JCHEM_PKA_STRONGEST_BASIC>
1.8130830500300485

> <JCHEM_POLAR_SURFACE_AREA>
104.7

> <JCHEM_REFRACTIVITY>
121.11699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl}-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3- HYDROXYBENZYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE

> <CAS>
1217341-48-4

$$$$