Mrv1572004251606402D          

 32 34  0  0  0  0            999 V2000
    0.9920   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   11.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   14.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8233    9.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5858    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108   10.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   11.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   12.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1733    9.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5858   10.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657   11.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   10.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657   11.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    9.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338   11.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801   10.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801   12.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   11.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32 15  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009793

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)CCCOC(=O)CCC1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35N3O3/c1-6-18(2)10-9-15-32-24(30)14-13-19-16-20(26(3,4)5)25(31)23(17-19)29-27-21-11-7-8-12-22(21)28-29/h7-8,11-12,16-18,31H,6,9-10,13-15H2,1-5H3

> <INCHI_KEY>
HMILXGPZMQDAKE-UHFFFAOYSA-N

> <FORMULA>
C26H35N3O3

> <MOLECULAR_WEIGHT>
437.584

> <EXACT_MASS>
437.267841999

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98795445569247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexyl 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.7356

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447017905196653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3832483300845636

> <JCHEM_POLAR_SURFACE_AREA>
77.24000000000001

> <JCHEM_REFRACTIVITY>
138.3225

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhexyl 3-[3-(1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched and linear alkyl esters

> <CAS>
127519-17-9

$$$$