CAS            

   SMILES   

DCW

S_Expr

S_Calc

S_Expr- S_Calc      

Training set

 71-43-2

c1ccccc1                                                                                                                         

1.8821467

1.81

2.42411

-0.61411

 108-88-3

Cc1ccccc1                                                                                                                        

1.8841069

3.55

2.52452

1.02548

 108-38-3

Cc1cccc(C)c1

1.9176791

3.59

4.24412

-0.65412

 106-42-3

Cc1ccc(C)cc1

1.9176791

7.67

4.24412

3.42588

 108-67-8

Cc1cc(C)cc(C)c1

1.9518494

2.70

5.99437

-3.29437

 488-23-3

Cc1ccc(C)c(C)c1C^*

1.9538823

12.00

6.09849

5.90151

 119-64-2

c1ccc2CCCCc2c1

2.4181991

30.10

29.88136

0.21864

 103-65-1

CCCc1ccccc1

1.8880336

2.90

2.72564

0.17436

 98-82-8

CC(C)c1ccccc1

1.9196763

2.32

4.34642

-2.02642

 135-98-8

CCC(C)c1ccccc1

1.9216757

2.38

4.44883

-2.06883

 98-06-6

CC(C)(C)c1ccccc1

1.9538823

1.93

6.09849

-4.16849

 462-06-6

Fc1ccccc1

1.8502827

0.77

0.79200

-0.02200

 108-90-7

Clc1ccccc1 

1.9134959

8.96

4.02986

4.93014

 108-86-1

Brc1ccccc1

2.0480338

4.45

10.92105

-6.47105

 108-36-1

Brc1cccc(Br)c1

2.2658913

23.10

22.07997

1.02003

 100-42-5

C=Cc1ccccc1

1.8035422

5.97

-1.60210

7.57210

 100-47-0

N#Cc1ccccc1                                                      

1.8469712

0.58

0.62238

-0.04238

 104-92-7

COc1ccc(Br)cc1

2.2948138

29.90

23.56141

6.33859

 100-52-7

O=Cc1ccccc1

1.9834176

0.59

7.61133

-7.02133

 103-71-9

O=C=N/c1ccccc1

1.9065827

3.68

3.67575

0.00425

 108-98-5

Sc1ccccc1

2.0263206

9.84

9.80887

0.03113

 88-72-2

O=[N+]([O-])c1ccccc1C 

1.8952438

3.98

3.09496

0.88504

 99-08-1

O=[N+]([O-])c1cccc(C)c1

1.9270074

3.88

4.72193

-0.84193

 100-39-0

BrCc1ccccc1

2.0501668

8.15

11.03031

-2.88031

 98-07-7

ClC(Cl)(Cl)c1ccccc1

2.0467479

9.43

10.85518

-1.42518

Test set      

 95-47-6

Cc1ccccc1C 

1.8860692

14.30

2.62503

11.67497

 526-73-8

Cc1cccc(C)c1C

1.9196763

8.77

4.34642

4.42358

 100-41-4

CCc1ccccc1 

1.8860692

3.79

2.62503

1.16497

 104-51-8

CCCCc1ccccc1

1.8899999

4.12

2.82637

1.29363

 591-50-4

Ic1ccccc1^** 

1.8821467

3.26

2.42411

0.83589

 583-53-9

Brc1ccccc1Br

2.2285418

23.10

20.16688

2.93312

 120-82-1

Clc1cc(Cl)c(Cl)cc1 

2.0446184

13.70

10.74611

2.95389

 98-95-3

[O-][N+](=O)c1ccccc1 

1.8932720

1.14

2.99396

-1.85396

 100-66-3

COc1ccccc1 

2.0741754

8.45

12.26006

-3.81006

 2398-37-0

COc1cc(Br)ccc1 

2.2948138

28.40

23.56141

4.83859

 100-44-7

ClCc1ccccc1 

1.9154888

3.83

4.13193

-0.30193