Mrv1572004221605232D          

 31 33  0  0  0  0            999 V2000
    3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    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
    9.8408   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -5.6052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 19 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019049

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3

> <INCHI_KEY>
SYHDSBBKRLVLFF-UHFFFAOYSA-N

> <FORMULA>
C27H32ClNO2

> <MOLECULAR_WEIGHT>
438.01

> <EXACT_MASS>
437.212157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46372731875335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
6.480374898333334

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.310831297341014

> <JCHEM_PKA_STRONGEST_BASIC>
9.317802087971172

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.44039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triparanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Triparanol

> <CAS>
78-41-1

$$$$