Mrv1572004221607012D          

 30 30  0  0  0  0            999 V2000
    4.0157    0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020773

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCNCCO.CC(OC(=O)C1(C)CCC(C(O)=O)C1(C)C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4.C4H11NO2/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4;6-3-1-5-2-4-7/h6-9,13,15H,10-11H2,1-5H3,(H,20,21);5-7H,1-4H2

> <INCHI_KEY>
WSEQDEFUEFCRLT-UHFFFAOYSA-N

> <FORMULA>
C23H37NO6

> <MOLECULAR_WEIGHT>
423.55

> <EXACT_MASS>
423.262087915

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84173086628177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,3-trimethyl-3-{[1-(4-methylphenyl)ethoxy]carbonyl}cyclopentane-1-carboxylic acid; 2-[(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.611776457333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4175183260817

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133889469059424

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
87.85119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,3-trimethyl-3-{[1-(4-methylphenyl)ethoxy]carbonyl}cyclopentane-1-carboxylic acid; diethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tocanfil

> <CAS>
5634-42-4

$$$$