Mrv0541 05061306322D          

 30 32  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007475

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
UCVZLNNJKDOOBO-UHFFFAOYSA-N

> <FORMULA>
C23H22N2O3S2

> <MOLECULAR_WEIGHT>
438.562

> <EXACT_MASS>
438.10718396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62428622414818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.908310506000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.108935805591528

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45559600624911

> <JCHEM_PKA_STRONGEST_BASIC>
2.5377537780777235

> <JCHEM_POLAR_SURFACE_AREA>
69.15

> <JCHEM_REFRACTIVITY>
124.69409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
SILICA AEROGEL

> <CAS>
977052-02-0

$$$$