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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949487

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1949487 (TID: 104457), and it has 13 rows and 330 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

332 features

pXC50 (target)	numeric	11 unique values 0 missing
molecule_id (row identifier)	nominal	13 unique values 0 missing
SdssC	numeric	12 unique values 0 missing
ATS4m	numeric	13 unique values 0 missing
Se	numeric	12 unique values 0 missing
C.041	numeric	2 unique values 0 missing
Si	numeric	12 unique values 0 missing
CATS2D_01_LL	numeric	4 unique values 0 missing
Sp	numeric	12 unique values 0 missing
CATS2D_01_NL	numeric	3 unique values 0 missing
SpMax3_Bh.s.	numeric	7 unique values 0 missing
CATS2D_02_DD	numeric	2 unique values 0 missing
SpMax4_Bh.i.	numeric	10 unique values 0 missing
CATS2D_02_DN	numeric	2 unique values 0 missing
SpMax5_Bh.i.	numeric	10 unique values 0 missing
CATS2D_02_NL	numeric	4 unique values 0 missing
SpMax8_Bh.i.	numeric	12 unique values 0 missing
CATS2D_03_DD	numeric	2 unique values 0 missing
SpMin2_Bh.p.	numeric	11 unique values 0 missing
CATS2D_05_LL	numeric	5 unique values 0 missing
SpMin4_Bh.p.	numeric	10 unique values 0 missing
CATS2D_07_AL	numeric	6 unique values 0 missing
SpMin5_Bh.p.	numeric	10 unique values 0 missing
CATS2D_07_DA	numeric	3 unique values 0 missing
SpMin8_Bh.i.	numeric	11 unique values 0 missing
CATS2D_08_AL	numeric	8 unique values 0 missing
SpMin8_Bh.p.	numeric	13 unique values 0 missing
CATS2D_09_DL	numeric	5 unique values 0 missing
TIC1	numeric	13 unique values 0 missing
Eig06_AEA.ri.	numeric	12 unique values 0 missing
TIC2	numeric	12 unique values 0 missing
Eig06_EA.ri.	numeric	12 unique values 0 missing
TIC3	numeric	12 unique values 0 missing
Eig09_EA.ri.	numeric	12 unique values 0 missing
TIC4	numeric	12 unique values 0 missing
GATS8i	numeric	13 unique values 0 missing
TIC5	numeric	12 unique values 0 missing
MATS3s	numeric	12 unique values 0 missing
X0Av	numeric	13 unique values 0 missing
N.	numeric	10 unique values 0 missing
X1Kup	numeric	13 unique values 0 missing
N.072	numeric	2 unique values 0 missing
X1MulPer	numeric	11 unique values 0 missing
nCONN	numeric	2 unique values 0 missing
X1Per	numeric	12 unique values 0 missing
nRCONHR	numeric	2 unique values 0 missing
X1v	numeric	13 unique values 0 missing
P_VSA_LogP_6	numeric	3 unique values 0 missing
X2v	numeric	13 unique values 0 missing
P_VSA_s_5	numeric	3 unique values 0 missing
X3v	numeric	13 unique values 0 missing
SIC2	numeric	12 unique values 0 missing
ATSC5e	numeric	13 unique values 0 missing
SM02_EA.ri.	numeric	11 unique values 0 missing
Chi1_EA.dm.	numeric	12 unique values 0 missing
SpMax5_Bh.p.	numeric	8 unique values 0 missing
GATS7e	numeric	13 unique values 0 missing
SpMin2_Bh.i.	numeric	7 unique values 0 missing
IC2	numeric	12 unique values 0 missing
SpMin2_Bh.m.	numeric	13 unique values 0 missing
SaasC	numeric	13 unique values 0 missing
SpMin4_Bh.e.	numeric	8 unique values 0 missing
ATS8v	numeric	13 unique values 0 missing
SpMin4_Bh.i.	numeric	9 unique values 0 missing
CATS2D_03_AL	numeric	6 unique values 0 missing
SpMin5_Bh.i.	numeric	8 unique values 0 missing
DLS_04	numeric	4 unique values 0 missing
TIE	numeric	13 unique values 0 missing
DLS_cons	numeric	7 unique values 0 missing
ARR	numeric	9 unique values 0 missing
Eig07_AEA.bo.	numeric	10 unique values 0 missing
ATS1m	numeric	12 unique values 0 missing
Eig07_EA.bo.	numeric	9 unique values 0 missing
ATS1v	numeric	13 unique values 0 missing
Eig08_EA.bo.	numeric	9 unique values 0 missing
ATS2m	numeric	13 unique values 0 missing
Eig11_AEA.bo.	numeric	10 unique values 0 missing
ATS2s	numeric	13 unique values 0 missing
Eig11_EA.bo.	numeric	10 unique values 0 missing
ATS2v	numeric	13 unique values 0 missing
Eig12_AEA.bo.	numeric	10 unique values 0 missing
ATS3s	numeric	12 unique values 0 missing
Eig13_AEA.bo.	numeric	9 unique values 0 missing
ATS3v	numeric	12 unique values 0 missing
Eta_beta	numeric	13 unique values 0 missing
ATS4v	numeric	13 unique values 0 missing
Eta_F	numeric	13 unique values 0 missing
ATS5s	numeric	13 unique values 0 missing
Eta_FL	numeric	13 unique values 0 missing
ATS5v	numeric	12 unique values 0 missing
MATS1i	numeric	13 unique values 0 missing
ATS6m	numeric	13 unique values 0 missing
PCD	numeric	10 unique values 0 missing
ATS6s	numeric	12 unique values 0 missing
piID	numeric	10 unique values 0 missing
ATS6v	numeric	13 unique values 0 missing
piPC01	numeric	9 unique values 0 missing
ATS7m	numeric	11 unique values 0 missing
piPC02	numeric	9 unique values 0 missing
ATS7v	numeric	11 unique values 0 missing
piPC03	numeric	10 unique values 0 missing
ATS8m	numeric	13 unique values 0 missing
SCBO	numeric	9 unique values 0 missing
ATS8s	numeric	13 unique values 0 missing
SM02_AEA.bo.	numeric	10 unique values 0 missing
ATSC1e	numeric	13 unique values 0 missing
SM02_EA.bo.	numeric	9 unique values 0 missing
ATSC1s	numeric	13 unique values 0 missing
SM03_AEA.bo.	numeric	10 unique values 0 missing
ATSC2e	numeric	13 unique values 0 missing
SM04_EA.ri.	numeric	12 unique values 0 missing
ATSC2s	numeric	13 unique values 0 missing
SpAD_AEA.bo.	numeric	10 unique values 0 missing
ATSC3e	numeric	13 unique values 0 missing
SpAD_EA.bo.	numeric	10 unique values 0 missing
ATSC6e	numeric	13 unique values 0 missing
BIC3	numeric	10 unique values 0 missing
ATSC6i	numeric	13 unique values 0 missing
PW3	numeric	8 unique values 0 missing
ATSC6p	numeric	13 unique values 0 missing
X2A	numeric	8 unique values 0 missing
ATSC7s	numeric	13 unique values 0 missing
IC4	numeric	12 unique values 0 missing
ATSC8e	numeric	13 unique values 0 missing
IC5	numeric	11 unique values 0 missing
BIC2	numeric	11 unique values 0 missing
SM04_EA.bo.	numeric	10 unique values 0 missing
CATS2D_01_AN	numeric	3 unique values 0 missing
SM09_EA.dm.	numeric	8 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
SM10_EA.dm.	numeric	9 unique values 0 missing
CATS2D_02_AL	numeric	6 unique values 0 missing
SM11_EA.dm.	numeric	8 unique values 0 missing
CATS2D_04_DN	numeric	2 unique values 0 missing
SM12_EA.dm.	numeric	9 unique values 0 missing
CATS2D_06_NL	numeric	4 unique values 0 missing
SM13_EA.dm.	numeric	8 unique values 0 missing
CATS2D_07_AN	numeric	2 unique values 0 missing
BLTA96	numeric	11 unique values 0 missing
CATS2D_07_NL	numeric	3 unique values 0 missing
BLTD48	numeric	11 unique values 0 missing
CATS2D_08_DA	numeric	2 unique values 0 missing
BLTF96	numeric	11 unique values 0 missing
CATS2D_09_AN	numeric	3 unique values 0 missing
MLOGP	numeric	12 unique values 0 missing
Chi0_EA.bo.	numeric	10 unique values 0 missing
MLOGP2	numeric	12 unique values 0 missing
Chi0_EA.dm.	numeric	13 unique values 0 missing
AAC	numeric	11 unique values 0 missing
Chi0_EA.ri.	numeric	12 unique values 0 missing
AECC	numeric	8 unique values 0 missing
Chi1_EA.bo.	numeric	10 unique values 0 missing
Chi1_EA.ri.	numeric	12 unique values 0 missing
Dz	numeric	11 unique values 0 missing
Eig02_EA.dm.	numeric	7 unique values 0 missing
Eig03_AEA.dm.	numeric	9 unique values 0 missing
Eig03_EA.dm.	numeric	4 unique values 0 missing
Eig05_AEA.dm.	numeric	12 unique values 0 missing
Eig06_AEA.dm.	numeric	10 unique values 0 missing
Eig06_EA.dm.	numeric	7 unique values 0 missing
Eig07_AEA.dm.	numeric	10 unique values 0 missing
Eig07_EA.dm.	numeric	6 unique values 0 missing
Eig08_AEA.dm.	numeric	12 unique values 0 missing
Eig08_EA.dm.	numeric	3 unique values 0 missing
Eig09_AEA.dm.	numeric	12 unique values 0 missing
Eig10_AEA.dm.	numeric	11 unique values 0 missing
Eig11_AEA.dm.	numeric	12 unique values 0 missing
Eig14_AEA.dm.	numeric	8 unique values 0 missing
Eig15_AEA.dm.	numeric	9 unique values 0 missing
Eta_alpha_A	numeric	9 unique values 0 missing
Eta_betaS	numeric	10 unique values 0 missing
Eta_C	numeric	13 unique values 0 missing
Eta_epsi	numeric	12 unique values 0 missing
GATS2e	numeric	13 unique values 0 missing
GATS2i	numeric	13 unique values 0 missing
GATS2p	numeric	13 unique values 0 missing
GATS2s	numeric	12 unique values 0 missing
GATS3e	numeric	13 unique values 0 missing
GATS3s	numeric	13 unique values 0 missing
GATS8p	numeric	13 unique values 0 missing
IAC	numeric	12 unique values 0 missing
IC1	numeric	13 unique values 0 missing
MATS1e	numeric	13 unique values 0 missing
MATS1m	numeric	13 unique values 0 missing
MATS4e	numeric	13 unique values 0 missing
MATS7p	numeric	12 unique values 0 missing
MW	numeric	12 unique values 0 missing
nCp	numeric	3 unique values 0 missing
nHAcc	numeric	6 unique values 0 missing
nHet	numeric	6 unique values 0 missing
nRCOOH	numeric	3 unique values 0 missing
O.057	numeric	3 unique values 0 missing
Psi_e_0	numeric	13 unique values 0 missing
Psi_i_0	numeric	13 unique values 0 missing
Psi_i_1	numeric	13 unique values 0 missing
P_VSA_i_3	numeric	12 unique values 0 missing
P_VSA_LogP_4	numeric	7 unique values 0 missing
P_VSA_MR_2	numeric	8 unique values 0 missing
P_VSA_s_6	numeric	8 unique values 0 missing
S1K	numeric	12 unique values 0 missing
S3K	numeric	12 unique values 0 missing
SAtot	numeric	13 unique values 0 missing
SdO	numeric	13 unique values 0 missing
SM02_EA.dm.	numeric	11 unique values 0 missing
SM03_EA.dm.	numeric	9 unique values 0 missing
SM04_EA.dm.	numeric	11 unique values 0 missing
SM05_EA.dm.	numeric	10 unique values 0 missing
SM06_EA.dm.	numeric	11 unique values 0 missing
SM07_EA.dm.	numeric	8 unique values 0 missing
SM08_EA.dm.	numeric	10 unique values 0 missing
SpAD_AEA.ri.	numeric	12 unique values 0 missing
SpAD_EA.dm.	numeric	11 unique values 0 missing
SpMAD_EA.dm.	numeric	13 unique values 0 missing
SpMax2_Bh.s.	numeric	6 unique values 0 missing
SpMax5_Bh.s.	numeric	8 unique values 0 missing
SpMax5_Bh.v.	numeric	8 unique values 0 missing
SpMax6_Bh.s.	numeric	8 unique values 0 missing
SpMax7_Bh.e.	numeric	13 unique values 0 missing
SpMax7_Bh.m.	numeric	13 unique values 0 missing
SpMax7_Bh.s.	numeric	7 unique values 0 missing
SpMax8_Bh.s.	numeric	10 unique values 0 missing
SpMin4_Bh.m.	numeric	9 unique values 0 missing
Sv	numeric	12 unique values 0 missing
TIC0	numeric	12 unique values 0 missing
TPSA.Tot.	numeric	10 unique values 0 missing
VvdwMG	numeric	12 unique values 0 missing
VvdwZAZ	numeric	12 unique values 0 missing
Vx	numeric	12 unique values 0 missing
X0v	numeric	13 unique values 0 missing
XMOD	numeric	12 unique values 0 missing
ZM1Mad	numeric	12 unique values 0 missing
ZM2Mad	numeric	12 unique values 0 missing
H.051	numeric	6 unique values 0 missing
ZM2MulPer	numeric	12 unique values 0 missing
ZM2Per	numeric	12 unique values 0 missing
ZM2V	numeric	12 unique values 0 missing
ATS4s	numeric	13 unique values 0 missing
ATSC3s	numeric	13 unique values 0 missing
ATSC4e	numeric	13 unique values 0 missing
ATSC4s	numeric	13 unique values 0 missing
ATSC7e	numeric	13 unique values 0 missing
DELS	numeric	13 unique values 0 missing
IC3	numeric	10 unique values 0 missing
Psi_e_1	numeric	13 unique values 0 missing
P_VSA_p_2	numeric	9 unique values 0 missing
P_VSA_v_2	numeric	9 unique values 0 missing
SAacc	numeric	9 unique values 0 missing
TPSA.NO.	numeric	9 unique values 0 missing
MATS8i	numeric	12 unique values 0 missing
MATS4s	numeric	13 unique values 0 missing
MATS3e	numeric	12 unique values 0 missing
CIC2	numeric	12 unique values 0 missing
Eig08_AEA.bo.	numeric	10 unique values 0 missing
Eig09_AEA.bo.	numeric	9 unique values 0 missing
SM04_AEA.bo.	numeric	10 unique values 0 missing
SM05_AEA.bo.	numeric	10 unique values 0 missing
SM14_EA.dm.	numeric	9 unique values 0 missing
SM15_EA.dm.	numeric	8 unique values 0 missing
MATS8p	numeric	13 unique values 0 missing
MATS5s	numeric	12 unique values 0 missing
SpMin4_Bh.s.	numeric	11 unique values 0 missing
SpMin4_Bh.v.	numeric	9 unique values 0 missing
AMR	numeric	13 unique values 0 missing
ATS1e	numeric	12 unique values 0 missing
ATS1i	numeric	13 unique values 0 missing
ATS1p	numeric	13 unique values 0 missing
ATS2e	numeric	13 unique values 0 missing
ATS2i	numeric	13 unique values 0 missing
ATS2p	numeric	13 unique values 0 missing
ATS3e	numeric	13 unique values 0 missing
ATS3i	numeric	13 unique values 0 missing
ATS3m	numeric	12 unique values 0 missing
ATS3p	numeric	11 unique values 0 missing
ATS4e	numeric	13 unique values 0 missing
ATS4i	numeric	13 unique values 0 missing
ATS4p	numeric	12 unique values 0 missing
ATS5e	numeric	13 unique values 0 missing
ATS5i	numeric	13 unique values 0 missing
ATS5m	numeric	13 unique values 0 missing
ATS5p	numeric	12 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6i	numeric	13 unique values 0 missing
ATS6p	numeric	13 unique values 0 missing
ATS7e	numeric	13 unique values 0 missing
ATS7i	numeric	13 unique values 0 missing
ATS7p	numeric	13 unique values 0 missing
ATS8e	numeric	13 unique values 0 missing
ATS8i	numeric	13 unique values 0 missing
ATS8p	numeric	13 unique values 0 missing
ATSC1i	numeric	13 unique values 0 missing
ATSC1p	numeric	13 unique values 0 missing
ATSC2i	numeric	13 unique values 0 missing
ATSC2p	numeric	13 unique values 0 missing
ATSC2v	numeric	13 unique values 0 missing
ATSC3i	numeric	13 unique values 0 missing
ATSC3m	numeric	13 unique values 0 missing
ATSC3p	numeric	13 unique values 0 missing
ATSC3v	numeric	13 unique values 0 missing
ATSC4i	numeric	13 unique values 0 missing
ATSC4m	numeric	13 unique values 0 missing
ATSC5i	numeric	13 unique values 0 missing
ATSC5m	numeric	13 unique values 0 missing
ATSC5v	numeric	13 unique values 0 missing
ATSC6m	numeric	13 unique values 0 missing
ATSC6v	numeric	13 unique values 0 missing
ATSC7i	numeric	13 unique values 0 missing
ATSC7m	numeric	13 unique values 0 missing
ATSC7p	numeric	13 unique values 0 missing
ATSC7v	numeric	13 unique values 0 missing
ATSC8i	numeric	13 unique values 0 missing
ATSC8m	numeric	13 unique values 0 missing
ATSC8p	numeric	13 unique values 0 missing
ATSC8v	numeric	13 unique values 0 missing
CATS2D_04_AN	numeric	4 unique values 0 missing
CIC0	numeric	12 unique values 0 missing
Eta_C_A	numeric	13 unique values 0 missing
Eta_L	numeric	13 unique values 0 missing
GATS3v	numeric	12 unique values 0 missing
GATS5p	numeric	13 unique values 0 missing
ISIZ	numeric	10 unique values 0 missing
MATS2s	numeric	13 unique values 0 missing
MATS5p	numeric	12 unique values 0 missing
nAT	numeric	10 unique values 0 missing
nBT	numeric	10 unique values 0 missing
ON0V	numeric	12 unique values 0 missing
ON1V	numeric	12 unique values 0 missing
PDI	numeric	10 unique values 0 missing
PHI	numeric	12 unique values 0 missing
Psi_i_s	numeric	12 unique values 0 missing
P_VSA_e_5	numeric	7 unique values 0 missing
P_VSA_m_3	numeric	7 unique values 0 missing
S2K	numeric	12 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

332

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

331

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

25.54

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2KurtosisOfNumericAtts

0.27

Second quartile (Median) of kurtosis among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

0.4

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.39

Second quartile (Median) of means among attributes of the numeric type.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.95

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.58

Second quartile (Median) of skewness among attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.25

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.35

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxKurtosisOfNumericAtts

12.85

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.32

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

839.21

Maximum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.07

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.7

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.35

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-2.87

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.3

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxSkewnessOfNumericAtts

3.58

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.78

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

85.62

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.43

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.33

Third quartile of standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.38

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanKurtosisOfNumericAtts

0.68

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanMeansOfNumericAtts

38.99

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.06

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.38

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile1StdDevOfNumericAtts

0.1

First quartile of standard deviation of attributes of the numeric type.

Show all 62 properties