ChemMine::ChemmineR Helper

Reference Compound (ka-01834)

View SDF Structure Search Add to workbench

 ka-01834
  -ISIS-  04060523332D

 22 26  0  0  0  0  0  0  0  0999 V2000
    3.8792   -1.7792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2417   -1.1917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2250   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -2.7792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  3  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  4  2  0  0  0  0
 14  8  2  0  0  0  0
 15  7  2  0  0  0  0
 16  6  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 11  2  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
 15 17  1  0  0  0  0
 20 14  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
>  <id> (1632)
1632

>  <Molname> (1632)
ka-01834

>  <nomenclature> (1632)
9,10-benzeno-9-phosphanylidynemethyl-9,10-dihydroanthracen

>  <amount> (1632)
on request

>  <CAS_Registry> (1632)
104470-12-4

$$$$

(ChemmineR_Unnamed_Compound_3)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_3
  -ISIS-  08290615172D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  2  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
  7  2  1  0  0  0  0
  4  2  1  0  0  0  0
 20 18  2  0  0  0  0
 19 17  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <ID> (5100004)
5100004

>  <Supplier> (5100004)
ChemBridge

>  <clogP> (5100004)
4.700000000000000e+000

>  <RB> (5100004)
1

>  <tPSA> (5100004)
1.707000000000000e+001

>  <Hacc> (5100004)
1

>  <Hdon> (5100004)
0

>  <LogSw> (5100004)
-6.383000000000000e+000

$$$$

similarity

0.550335570469799

(ChemmineR_Unnamed_Compound_1)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_1
  -ISIS-  08290615172D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <ID> (5100001)
5100001

>  <Supplier> (5100001)
ChemBridge

>  <clogP> (5100001)
4.780000000000000e+000

>  <RB> (5100001)
1

>  <tPSA> (5100001)
1.707000000000000e+001

>  <Hacc> (5100001)
1

>  <Hdon> (5100001)
0

>  <LogSw> (5100001)
-6.553999999999999e+000

$$$$

similarity

0.484662576687117

(ChemmineR_Unnamed_Compound_42)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_42
  -ISIS-  08290615172D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  2  0  0  0  0
 21 23  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <ID> (5100246)
5100246

>  <Supplier> (5100246)
ChemBridge

>  <clogP> (5100246)
5.090000000000000e+000

>  <RB> (5100246)
1

>  <tPSA> (5100246)
3.730000000000000e+001

>  <Hacc> (5100246)
2

>  <Hdon> (5100246)
1

>  <LogSw> (5100246)
-6.833000000000000e+000

$$$$

similarity

0.484662576687117

(ChemmineR_Unnamed_Compound_43)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_43
  -ISIS-  08290615172D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  2  0  0  0  0
 21 23  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2  4  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <ID> (5100247)
5100247

>  <Supplier> (5100247)
ChemBridge

>  <clogP> (5100247)
3.860000000000000e+000

>  <RB> (5100247)
1

>  <tPSA> (5100247)
4.309000000000000e+001

>  <Hacc> (5100247)
1

>  <Hdon> (5100247)
1

>  <LogSw> (5100247)
-5.775000000000000e+000

$$$$

similarity

0.484662576687117

(ChemmineR_Unnamed_Compound_2)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_2
  -ISIS-  08290615172D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.5500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    1.3125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3042    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9 11  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  2  8  1  0  0  0  0
  4  2  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2   9   1  13  -1
M  END
>  <ID> (5100002)
5100002

>  <Supplier> (5100002)
ChemBridge

>  <clogP> (5100002)
5.090000000000000e+000

>  <RB> (5100002)
0

>  <tPSA> (5100002)
4.313999999999999e+001

>  <Hacc> (5100002)
2

>  <Hdon> (5100002)
0

>  <LogSw> (5100002)
-7.230000000000000e+000

$$$$

similarity

0.480122324159021

(ChemmineR_Unnamed_Compound_4)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_4
  -ISIS-  08290615172D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  2  8  1  0  0  0  0
  4  2  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <ID> (5100013)
5100013

>  <Supplier> (5100013)
ChemBridge

>  <clogP> (5100013)
4.609999999999999e+000

>  <RB> (5100013)
1

>  <tPSA> (5100013)
2.023000000000000e+001

>  <Hacc> (5100013)
1

>  <Hdon> (5100013)
1

>  <LogSw> (5100013)
-5.913000000000000e+000

$$$$

similarity

0.480122324159021

(ChemmineR_Unnamed_Compound_44)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_44
  -ISIS-  08290615172D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -0.9958    1.4708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8333    0.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    2.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
  2  5  1  0  0  0  0
  6  2  1  0  0  0  0
 26 21  2  0  0  0  0
 18 11  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID> (5100260)
5100260

>  <Supplier> (5100260)
ChemBridge

>  <clogP> (5100260)
4.220000000000000e+000

>  <RB> (5100260)
2

>  <tPSA> (5100260)
3.414000000000000e+001

>  <Hacc> (5100260)
2

>  <Hdon> (5100260)
0

>  <LogSw> (5100260)
-6.381000000000000e+000

$$$$

similarity

0.35609756097561

(ChemmineR_Unnamed_Compound_46)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_46
  -ISIS-  08290615172D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -1.0625   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  2  0  0  0  0
 20 21  1  0  0  0  0
 21 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 26 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  2  0  0  0  0
  2  5  2  0  0  0  0
 22 11  2  0  0  0  0
 13 20  2  0  0  0  0
 26 27  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <ID> (5100295)
5100295

>  <Supplier> (5100295)
ChemBridge

>  <clogP> (5100295)
8.620000000000001e+000

>  <RB> (5100295)
4

>  <tPSA> (5100295)
0.000000000000000e+000

>  <Hacc> (5100295)
0

>  <Hdon> (5100295)
0

>  <LogSw> (5100295)
-1.028500000000000e+001

$$$$

similarity

0.3125

(ChemmineR_Unnamed_Compound_11)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_11
  -ISIS-  08290615172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.1875   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.1292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7500    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 22  1  0  0  0  0
  9 10  1  0  0  0  0
  4  6  1  0  0  0  0
 15 19  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <ID> (5100053)
5100053

>  <Supplier> (5100053)
ChemBridge

>  <clogP> (5100053)
2.720000000000000e+000

>  <RB> (5100053)
1

>  <tPSA> (5100053)
7.244000000000000e+001

>  <Hacc> (5100053)
4

>  <Hdon> (5100053)
1

>  <LogSw> (5100053)
-3.749000000000000e+000

$$$$

similarity

0.311653116531165

(ChemmineR_Unnamed_Compound_35)

View SDF Structure Search Add to Selection

 ChemmineR_Unnamed_Compound_35
  -ISIS-  08290615172D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.9458    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <ID> (5100204)
5100204

>  <Supplier> (5100204)
ChemBridge

>  <clogP> (5100204)
3.740000000000000e+000

>  <RB> (5100204)
2

>  <tPSA> (5100204)
3.021000000000000e+001

>  <Hacc> (5100204)
2

>  <Hdon> (5100204)
0

>  <LogSw> (5100204)
-4.016000000000000e+000

$$$$

similarity

0.287719298245614