Mrv1652306031606312D          

 56 59  0  0  0  0            999 V2000
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    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
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    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
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    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
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 30 10  1  0  0  0  0
 30 14  1  0  0  0  0
 30 28  1  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  2  0  0  0  0
 32 17  1  0  0  0  0
 33 18  2  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 44  5  1  0  0  0  0
 44  6  1  0  0  0  0
 44  7  1  0  0  0  0
 45 35  1  0  0  0  0
 45 41  1  0  0  0  0
 46 36  1  0  0  0  0
 46 42  1  0  0  0  0
 47 37  1  0  0  0  0
 47 43  1  0  0  0  0
 48 41  2  0  0  0  0
 48 42  1  0  0  0  0
 49 41  1  0  0  0  0
 49 43  2  0  0  0  0
 50 42  2  0  0  0  0
 50 43  1  0  0  0  0
 51 38  1  0  0  0  0
 51 44  1  0  0  0  0
 52 38  2  0  0  0  0
 53 39  2  0  0  0  0
 54 40  2  0  0  0  0
 55 28  1  0  0  0  0
 55 39  1  0  0  0  0
 56 29  1  0  0  0  0
 56 40  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043017

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)=NC(NC3=CC=C(C=C3)C(=O)NC(C)(C)C)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)

> <INCHI_KEY>
OSCJHTSDLYVCQC-UHFFFAOYSA-N

> <FORMULA>
C44H59N7O5

> <MOLECULAR_WEIGHT>
766.0

> <EXACT_MASS>
765.457768028

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
90.26410439229342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
12.392253016666665

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425895480413033

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.350710029899751

> <JCHEM_PKA_STRONGEST_BASIC>
2.7288397826598785

> <JCHEM_POLAR_SURFACE_AREA>
156.45999999999995

> <JCHEM_REFRACTIVITY>
223.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iscotrizinol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate

> <CAS>
154702-15-5

$$$$