Mrv1652306031608422D          

 43 46  0  0  0  0            999 V2000
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 23  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 26  6  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  2  0  0  0  0
 30 14  1  0  0  0  0
 30 25  2  0  0  0  0
 31 15  1  0  0  0  0
 31 26  2  0  0  0  0
 32 16  1  0  0  0  0
 33 19  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 34  1  0  0  0  0
 38 36  2  0  0  0  0
 39 35  2  0  0  0  0
 39 36  1  0  0  0  0
 40 28  1  0  0  0  0
 41 33  1  0  0  0  0
 42 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 43 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044948

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COCC(O)COC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=C(C)C=C(C)C=C1)C1=C(C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3

> <INCHI_KEY>
WYLMGXULBMHUDT-UHFFFAOYSA-N

> <FORMULA>
C36H45N3O4

> <MOLECULAR_WEIGHT>
583.773

> <EXACT_MASS>
583.341006941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57554164305134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-{3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy}phenol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
10.637224907333337

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.661574077034015

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.668821982993232

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4275781420236501

> <JCHEM_POLAR_SURFACE_AREA>
97.59000000000002

> <JCHEM_REFRACTIVITY>
206.51800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-{3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy}phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)phenol

> <CAS>
137658-79-8

$$$$