Mrv1572004191603152D          

 40 40  0  0  0  0            999 V2000
   34.2946  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    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
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  9  1  0  0  0  0
 30 10  2  0  0  0  0
 30 11  1  0  0  0  0
 31 12  2  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 40 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011446

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

> <INCHI_KEY>
XXPRRHYTDCWGRP-UHFFFAOYSA-N

> <FORMULA>
C31H56O9

> <MOLECULAR_WEIGHT>
572.78

> <EXACT_MASS>
572.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.09854591027553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-(4-nonylphenoxy)-3,6,9,12,15,18,21-heptaoxatricosan-1-ol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.86661468933333

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
94.07000000000002

> <JCHEM_REFRACTIVITY>
157.9672

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23-(4-nonylphenoxy)-3,6,9,12,15,18,21-heptaoxatricosan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,6,9,12,15,18,21-Heptaoxatricosan-1-ol, 23-(nonylphenoxy)-

> <CAS>
27177-05-5

$$$$