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

$$$$

Similarities With All

ids scores 3 0.550335570 43 0.484662577 42 0.484662577 1 0.484662577 4 0.480122324 2 0.480122324 44 0.356097561 46 0.312500000 11 0.311653117 35 0.287719298 103 0.284345048 63 0.259016393 45 0.249258160 105 0.234726688 32 0.234726688 27 0.233128834 92 0.229166667 64 0.228723404 126 0.221978022 34 0.220289855 28 0.220289855 39 0.219047619 120 0.217973231 20 0.215189873 9 0.207468880 79 0.207317073 48 0.206439394 123 0.206073753 116 0.204968944 5 0.204152249 125 0.202479339 23 0.201634877 114 0.198818898 47 0.192848020 41 0.192634561 29 0.189265537 119 0.185336049 37 0.183098592 121 0.182524272 100 0.181538462 51 0.181538462 129 0.178885630 83 0.178885630 89 0.175438596 38 0.175182482 7 0.172588832 8 0.169836957 85 0.166666667 19 0.162454874 77 0.160183066 62 0.156593407 52 0.154121864 36 0.152985075 54 0.150819672 15 0.150819672 124 0.148514851 97 0.146268657 118 0.142589118 78 0.141683778 6 0.137931034 107 0.135135135 31 0.134770889 22 0.133587786 122 0.131438721 86 0.129411765 40 0.127737226 81 0.126099707 18 0.125000000 99 0.122905028 30 0.121951220 26 0.121951220 17 0.118902439 10 0.117782910 60 0.115501520 24 0.115501520 14 0.115501520 71 0.115207373 16 0.113043478 66 0.112582781 94 0.110878661 70 0.110817942 21 0.110759494 12 0.108761329 25 0.105421687 128 0.105263158 80 0.101369863 91 0.100000000 88 0.100000000 115 0.098039216 98 0.097387173 96 0.095940959 90 0.095940959 50 0.094462541 68 0.089020772 110 0.087837838 72 0.087378641 53 0.086687307 74 0.083870968 104 0.083557951 127 0.081690141 65 0.080536913 93 0.080419580 111 0.080385852 109 0.079411765 33 0.079411765 61 0.078651685 117 0.076086957 82 0.072202166 56 0.072000000 102 0.070063694 101 0.069767442 113 0.069204152 87 0.069204152 84 0.069204152 75 0.069204152 108 0.066666667 76 0.065517241 49 0.063636364 59 0.063291139 112 0.062706271 57 0.060693642 73 0.056603774 58 0.053191489 106 0.051020408 13 0.037037037 95 0.032686415 69 0.010989011 67 0.010600707 55 0.003636364

(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

$$$$

Similarities With All

ids scores 3 1.000000000 43 0.785977860 42 0.785977860 1 0.785977860 2 0.766423358 4 0.646258503 44 0.561797753 11 0.415204678 35 0.390151515 46 0.368539326 45 0.311526480 48 0.310699588 39 0.306122449 32 0.301694915 20 0.301694915 116 0.293333333 126 0.293023256 63 0.288590604 27 0.288461538 123 0.287037037 120 0.286868687 92 0.279518072 125 0.279120879 103 0.276190476 5 0.272394881 41 0.271903323 28 0.271903323 114 0.268750000 121 0.263485477 34 0.260479042 105 0.259016393 7 0.255434783 119 0.254310345 47 0.252010724 129 0.248447205 89 0.248447205 23 0.245762712 29 0.245562130 9 0.243589744 62 0.241887906 79 0.241379310 83 0.240740741 85 0.238764045 100 0.238709677 38 0.233716475 64 0.225464191 124 0.216783217 51 0.215189873 37 0.208633094 54 0.206185567 97 0.203761755 77 0.201421801 8 0.200836820 118 0.198818898 78 0.195698925 15 0.189830508 122 0.181818182 81 0.181538462 60 0.180064309 19 0.179487179 31 0.179271709 52 0.175182482 86 0.174311927 36 0.170454545 12 0.168789809 94 0.161925602 40 0.157303371 99 0.155172414 10 0.155131265 18 0.150819672 68 0.150470219 128 0.149253731 6 0.146718147 16 0.146268657 70 0.144021739 98 0.143564356 17 0.143302181 71 0.141509434 14 0.139751553 22 0.137931034 107 0.135135135 30 0.133802817 80 0.132394366 24 0.125766871 91 0.125000000 53 0.125000000 102 0.123745819 26 0.121951220 66 0.120000000 101 0.118055556 90 0.116541353 93 0.115523466 61 0.113043478 108 0.112582781 96 0.112359551 88 0.112359551 21 0.110759494 25 0.105421687 56 0.104395604 72 0.101639344 104 0.101369863 74 0.098039216 50 0.098039216 127 0.097142857 110 0.095238095 65 0.095238095 109 0.092261905 57 0.092261905 106 0.091872792 115 0.090909091 117 0.087912088 76 0.084210526 111 0.083870968 59 0.083870968 33 0.082595870 82 0.080000000 87 0.076655052 84 0.076655052 75 0.076655052 73 0.073482428 113 0.072916667 112 0.066225166 58 0.064516129 49 0.063636364 13 0.050000000 95 0.034800409 69 0.014705882 55 0.007299270 67 0.003508772

(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

$$$$

Similarities With All

ids scores 43 1.000000000 42 0.840000000 1 0.840000000 3 0.785977860 2 0.709459459 4 0.611464968 44 0.601108033 11 0.390109890 46 0.339702760 35 0.323129252 48 0.297244094 45 0.284057971 120 0.282101167 20 0.280757098 92 0.280092593 116 0.279661017 7 0.277044855 126 0.273127753 123 0.273127753 5 0.273049645 125 0.263598326 63 0.260869565 39 0.260869565 9 0.258333333 121 0.256972112 27 0.254437870 114 0.251984127 119 0.250517598 47 0.249673203 34 0.247887324 29 0.247887324 32 0.245398773 129 0.243401760 41 0.240896359 28 0.240896359 79 0.238964992 103 0.232558140 85 0.231382979 23 0.231382979 62 0.227146814 105 0.226586103 89 0.225433526 78 0.216842105 77 0.216091954 124 0.214890017 8 0.214580468 64 0.213032581 38 0.211267606 51 0.208333333 54 0.207119741 83 0.197740113 100 0.194117647 118 0.192816635 97 0.187134503 37 0.185430464 122 0.185251799 60 0.171686747 12 0.171686747 19 0.170068027 81 0.170028818 86 0.166666667 31 0.165789474 94 0.164210526 52 0.162162162 10 0.160550459 15 0.158385093 68 0.154302671 36 0.153310105 99 0.152173913 6 0.139285714 40 0.137457045 53 0.133738602 18 0.133738602 70 0.132992327 71 0.131991051 30 0.131578947 16 0.130919220 107 0.129337539 98 0.128205128 80 0.127659574 17 0.127536232 14 0.124277457 88 0.123239437 22 0.123239437 102 0.122257053 66 0.122257053 61 0.121546961 96 0.119298246 24 0.117816092 128 0.117782910 101 0.116883117 26 0.116883117 56 0.115789474 108 0.111801242 65 0.109677419 91 0.107638889 90 0.107638889 93 0.107023411 21 0.106824926 104 0.104166667 25 0.101983003 57 0.098870056 74 0.098159509 72 0.098159509 50 0.094801223 127 0.094339623 106 0.092409241 109 0.089635854 117 0.085034014 111 0.084848485 110 0.081761006 76 0.081699346 115 0.081570997 59 0.081570997 82 0.081355932 87 0.078175896 84 0.078175896 75 0.078175896 58 0.077702703 33 0.077562327 73 0.075075075 112 0.065015480 113 0.064308682 49 0.059659091 13 0.049853372 95 0.034034034 55 0.020547945 69 0.013605442 67 0.009836066

(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

$$$$

Similarities With All

ids scores 42 1.000000000 43 0.840000000 2 0.840000000 1 0.840000000 3 0.785977860 4 0.721088435 44 0.601108033 11 0.417366947 46 0.339702760 20 0.335526316 48 0.328629032 35 0.323129252 116 0.313043478 45 0.299120235 129 0.288753799 121 0.287755102 9 0.282377919 120 0.282101167 92 0.280092593 27 0.277108434 114 0.274747475 126 0.273127753 123 0.273127753 5 0.273049645 125 0.263598326 28 0.262108262 63 0.260869565 39 0.260869565 7 0.250645995 119 0.250517598 47 0.249673203 23 0.247978437 34 0.247887324 29 0.247887324 54 0.247491639 105 0.245398773 32 0.245398773 124 0.244367418 41 0.240896359 79 0.238964992 103 0.232558140 85 0.231382979 62 0.227146814 89 0.225433526 8 0.222991690 78 0.216842105 77 0.216091954 64 0.213032581 12 0.211838006 38 0.211267606 51 0.208333333 83 0.197740113 60 0.196923077 19 0.194444444 100 0.194117647 118 0.192816635 97 0.187134503 68 0.185975610 37 0.185430464 122 0.185251799 10 0.174013921 81 0.170028818 86 0.166666667 31 0.165789474 53 0.165625000 94 0.164210526 52 0.162162162 15 0.158385093 102 0.154838710 17 0.154302671 36 0.153310105 99 0.152173913 101 0.150501672 22 0.139285714 6 0.139285714 40 0.137457045 24 0.134110787 18 0.133738602 70 0.132992327 71 0.131991051 30 0.131578947 26 0.131578947 16 0.130919220 107 0.129337539 98 0.128205128 80 0.127659574 14 0.124277457 106 0.122033898 61 0.121546961 21 0.120120120 128 0.117782910 56 0.115789474 25 0.114613181 108 0.111801242 66 0.111801242 91 0.107638889 90 0.107638889 88 0.107638889 93 0.107023411 104 0.104166667 96 0.103806228 57 0.098870056 74 0.098159509 72 0.098159509 59 0.098159509 117 0.096219931 50 0.094801223 127 0.094339623 109 0.089635854 65 0.088607595 111 0.084848485 110 0.081761006 76 0.081699346 115 0.081570997 82 0.081355932 87 0.078175896 84 0.078175896 75 0.078175896 33 0.077562327 73 0.075075075 58 0.074074074 112 0.065015480 113 0.064308682 13 0.062314540 49 0.059659091 95 0.034034034 69 0.020547945 55 0.010169492 67 0.003257329

(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

$$$$

Similarities With All

ids scores 1 1.000000000 43 0.840000000 42 0.840000000 3 0.785977860 4 0.721088435 2 0.709459459 44 0.705014749 11 0.390109890 46 0.339702760 35 0.323129252 5 0.305454545 92 0.298122066 48 0.297244094 126 0.295964126 125 0.285106383 45 0.284057971 29 0.284057971 120 0.282101167 20 0.280757098 116 0.279661017 47 0.278074866 34 0.276657061 28 0.276657061 23 0.275482094 79 0.273865415 89 0.273273273 123 0.273127753 114 0.272177419 63 0.260869565 39 0.260869565 9 0.258333333 103 0.258160237 64 0.257142857 121 0.256972112 41 0.254957507 27 0.254437870 7 0.250645995 77 0.250591017 119 0.250517598 78 0.248380130 32 0.245398773 129 0.243401760 51 0.237804878 8 0.233240223 85 0.231382979 83 0.228985507 62 0.227146814 54 0.226973684 105 0.226586103 100 0.219219219 97 0.215568862 124 0.214890017 38 0.211267606 52 0.207017544 31 0.203804348 37 0.201342282 94 0.199566161 118 0.192816635 36 0.190647482 12 0.185975610 122 0.185251799 99 0.184357542 86 0.183673469 19 0.182130584 68 0.178787879 60 0.178787879 81 0.170028818 71 0.160550459 10 0.160550459 80 0.158469945 15 0.158385093 24 0.157738095 98 0.155131265 18 0.154798762 30 0.154362416 40 0.153310105 53 0.151234568 108 0.151125402 102 0.151125402 16 0.150141643 56 0.149051491 17 0.147492625 14 0.144117647 25 0.140762463 61 0.140449438 6 0.139285714 101 0.135313531 93 0.133561644 70 0.132992327 26 0.131578947 21 0.130303030 107 0.129337539 88 0.123239437 22 0.123239437 74 0.122257053 66 0.122257053 128 0.117782910 91 0.115384615 90 0.115384615 72 0.111801242 96 0.111498258 33 0.111428571 87 0.110738255 50 0.108359133 104 0.104166667 109 0.101983003 57 0.101983003 59 0.101538462 82 0.096219931 75 0.096026490 111 0.094801223 73 0.094801223 127 0.094339623 106 0.092409241 84 0.092409241 110 0.088607595 65 0.088607595 117 0.085034014 76 0.081699346 115 0.081570997 13 0.078313253 58 0.074074074 112 0.065015480 113 0.064308682 49 0.059659091 95 0.034034034 69 0.020547945 55 0.013605442 67 0.009836066

(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

$$$$

Similarities With All

ids scores 4 1.000000000 42 0.721088435 1 0.721088435 2 0.709459459 3 0.646258503 43 0.611464968 44 0.529100529 11 0.338624339 45 0.306784661 46 0.303719008 35 0.288079470 28 0.280346821 92 0.280092593 20 0.276729560 23 0.265027322 105 0.264797508 34 0.262108262 48 0.260038241 47 0.259552042 103 0.258160237 27 0.258160237 129 0.250737463 63 0.249230769 116 0.245360825 126 0.243010753 79 0.242748092 5 0.240069085 89 0.239766082 114 0.237254902 29 0.233983287 125 0.232653061 120 0.227188082 32 0.226586103 9 0.225152130 51 0.222891566 39 0.222891566 121 0.220502901 123 0.219409283 100 0.219219219 64 0.219143577 8 0.211248285 41 0.210382514 54 0.207119741 83 0.204545455 77 0.202272727 119 0.200795229 97 0.197640118 52 0.194444444 36 0.190647482 24 0.189602446 31 0.187667560 78 0.186858316 37 0.185430464 124 0.184818482 7 0.183374083 62 0.181333333 85 0.181122449 38 0.178082192 99 0.174515235 94 0.174097665 19 0.174061433 98 0.166265060 17 0.164670659 71 0.163218391 12 0.161194030 102 0.158576052 15 0.154798762 68 0.154302671 60 0.154302671 118 0.153564899 86 0.153409091 25 0.147492625 122 0.146086957 18 0.144171779 81 0.140449438 22 0.139285714 26 0.139072848 53 0.137195122 21 0.137195122 10 0.137078652 128 0.136150235 14 0.134110787 40 0.133561644 101 0.131578947 16 0.130919220 80 0.130666667 30 0.127868852 6 0.127208481 108 0.122257053 66 0.118750000 70 0.118686869 88 0.115384615 107 0.111801242 93 0.110738255 56 0.109947644 33 0.108262108 61 0.106267030 109 0.105113636 96 0.103806228 91 0.103806228 90 0.103806228 74 0.101538462 50 0.101538462 111 0.094801223 87 0.092409241 110 0.092063492 72 0.091463415 59 0.091463415 65 0.088607595 106 0.085245902 104 0.084398977 115 0.081570997 117 0.081355932 127 0.079787234 84 0.078175896 75 0.078175896 73 0.075075075 13 0.075075075 82 0.074074074 58 0.070469799 57 0.068681319 76 0.067741935 113 0.064308682 112 0.061728395 49 0.059659091 95 0.034034034 69 0.017064846 55 0.006756757 67 0.006535948

(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

$$$$

Similarities With All

ids scores 2 1.000000000 42 0.840000000 3 0.766423358 43 0.709459459 4 0.709459459 1 0.709459459 44 0.513089005 20 0.395189003 11 0.375000000 129 0.329153605 116 0.315904139 35 0.309764310 46 0.303719008 45 0.299120235 48 0.287109375 121 0.285132383 114 0.272177419 27 0.258160237 9 0.250517598 39 0.249230769 92 0.248306998 124 0.246527778 63 0.245398773 32 0.245398773 28 0.244382022 5 0.244367418 126 0.243010753 105 0.241590214 120 0.241054614 123 0.237687366 34 0.237430168 103 0.232558140 125 0.230142566 23 0.224867725 54 0.222950820 41 0.220385675 7 0.219143577 47 0.217834395 8 0.216253444 119 0.215291751 29 0.213698630 79 0.209509658 38 0.207017544 64 0.206982544 85 0.205729167 89 0.204545455 62 0.200542005 12 0.193251534 83 0.191011236 77 0.188764045 100 0.187134503 51 0.187134503 19 0.186206897 78 0.182004090 37 0.181518152 60 0.178787879 17 0.178787879 97 0.166666667 118 0.166358595 68 0.161194030 52 0.158249158 122 0.158172232 15 0.154798762 31 0.153645833 81 0.153409091 36 0.153310105 10 0.152619590 86 0.150141643 94 0.144927536 53 0.144171779 102 0.140127389 22 0.139285714 101 0.139072848 40 0.137457045 6 0.135231317 24 0.130813953 99 0.130666667 26 0.127868852 18 0.126888218 107 0.125786164 98 0.125581395 16 0.124653740 30 0.124183007 70 0.118686869 14 0.117816092 71 0.116997792 21 0.116766467 59 0.115264798 128 0.115207373 66 0.111801242 25 0.111428571 106 0.110738255 80 0.109947644 91 0.107638889 61 0.106267030 108 0.104938272 90 0.103806228 88 0.103806228 93 0.103333333 96 0.100000000 56 0.098445596 104 0.095607235 72 0.094801223 117 0.092465753 58 0.092465753 74 0.091463415 50 0.091463415 65 0.088607595 57 0.086592179 109 0.083565460 110 0.081761006 115 0.081570997 127 0.079787234 111 0.078313253 76 0.078175896 33 0.077562327 13 0.075075075 82 0.074074074 87 0.071197411 84 0.071197411 75 0.071197411 73 0.068656716 113 0.064308682 112 0.061728395 49 0.059659091 95 0.034034034 69 0.031141869 55 0.006756757 67 0.003257329

(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

$$$$

Similarities With All

ids scores 44 1.00000000 1 0.70501475 43 0.60110803 42 0.60110803 3 0.56179775 4 0.52910053 2 0.51308901 11 0.34106729 5 0.32773109 47 0.31289911 46 0.30426716 48 0.29609929 120 0.29380531 79 0.28592163 125 0.28273245 116 0.28273245 126 0.27952756 121 0.27818182 78 0.27701375 123 0.27450980 114 0.27355072 92 0.26774848 119 0.26355140 9 0.26119403 35 0.25613079 29 0.25304136 124 0.24802528 34 0.24396135 77 0.23917526 23 0.23556582 41 0.23501199 7 0.23281596 8 0.23067010 45 0.22911695 89 0.22772277 28 0.22037915 20 0.21938776 64 0.21929825 39 0.21628499 129 0.20975610 103 0.20975610 94 0.20656371 31 0.20608899 63 0.20100503 32 0.20100503 27 0.19806763 118 0.19557823 51 0.19500000 62 0.19489559 85 0.19419643 122 0.19249592 54 0.18983957 100 0.18610422 83 0.18377088 38 0.17183099 105 0.17156863 97 0.16870416 10 0.16767677 52 0.16526611 12 0.16120907 37 0.15902965 68 0.15829146 99 0.15617716 60 0.15538847 36 0.15472779 19 0.15235457 86 0.14903846 14 0.14676617 98 0.14403292 24 0.14392060 81 0.14081146 56 0.14022989 71 0.13779528 30 0.13661202 80 0.13501144 53 0.13231552 102 0.13157895 108 0.12860892 61 0.12735849 16 0.12735849 40 0.12569832 18 0.12373737 25 0.11893204 17 0.11893204 21 0.11528822 15 0.11528822 26 0.11528150 101 0.11229947 6 0.11079545 93 0.11019284 74 0.10824742 107 0.10539846 33 0.10287081 72 0.10256410 66 0.10256410 59 0.10256410 88 0.10140845 70 0.10042735 22 0.09831461 128 0.09664694 91 0.09523810 90 0.09523810 104 0.09251101 57 0.09241706 96 0.09217877 87 0.09214092 73 0.09137056 50 0.09137056 109 0.08983452 111 0.08040201 13 0.08040201 127 0.07900677 84 0.07754011 75 0.07754011 82 0.07713499 106 0.07466667 110 0.07216495 65 0.07216495 117 0.07123288 76 0.06613757 58 0.06539510 115 0.06435644 112 0.05316456 49 0.04952830 113 0.04947917 95 0.03367633 69 0.01648352 55 0.01648352 67 0.00795756

(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

$$$$

Similarities With All

ids scores 46 1.000000000 47 0.418635171 48 0.415162455 120 0.405017921 3 0.368539326 43 0.339702760 42 0.339702760 1 0.339702760 79 0.326271186 126 0.318949343 123 0.318949343 116 0.315884477 92 0.311411992 85 0.309576837 11 0.309128631 44 0.304267161 4 0.303719008 2 0.303719008 125 0.299465241 5 0.298921418 121 0.290102389 114 0.290102389 119 0.283450704 27 0.276744186 28 0.265033408 118 0.264214047 29 0.262222222 34 0.256637168 23 0.253731343 35 0.253658537 62 0.251101322 39 0.246478873 8 0.245982695 122 0.242472266 9 0.239795918 124 0.232456140 103 0.228187919 70 0.221505376 83 0.220000000 127 0.217889908 99 0.217294900 77 0.213358071 41 0.208510638 31 0.208510638 7 0.208333333 81 0.204081633 129 0.203947368 97 0.201357466 128 0.198818898 63 0.195945946 32 0.195945946 80 0.190889371 86 0.190582960 78 0.189509306 15 0.182897862 105 0.177383592 18 0.177304965 64 0.175675676 100 0.172185430 20 0.172185430 17 0.170842825 51 0.169603524 89 0.165605096 14 0.165532880 16 0.164473684 45 0.163934426 98 0.162213740 71 0.159926471 12 0.129670330 104 0.129629630 37 0.128504673 38 0.124700240 94 0.120661157 68 0.119825708 60 0.119825708 25 0.117391304 10 0.110915493 19 0.106132075 33 0.105376344 65 0.100938967 36 0.098795181 54 0.096916300 21 0.096916300 72 0.095238095 49 0.094505495 24 0.093617021 106 0.093525180 74 0.090293454 57 0.088983051 6 0.088235294 40 0.085714286 52 0.083140878 30 0.083140878 26 0.083140878 22 0.082926829 53 0.082608696 115 0.080536913 107 0.080536913 66 0.080536913 76 0.078014184 75 0.078014184 73 0.073333333 101 0.073226545 108 0.070953437 61 0.070564516 96 0.067307692 91 0.067307692 90 0.067307692 88 0.067307692 113 0.065420561 93 0.065420561 117 0.064748201 56 0.061895551 112 0.061085973 102 0.059210526 13 0.056892779 87 0.055555556 84 0.055555556 82 0.047169811 110 0.046875000 111 0.045454545 59 0.045454545 50 0.045454545 109 0.042596349 58 0.034965035 95 0.031166518 55 0.009546539 69 0.007142857 67 0.006976744

(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

$$$$

Similarities With All

ids scores 11 1.000000000 42 0.417366947 3 0.415204678 39 0.414634146 35 0.414545455 43 0.390109890 1 0.390109890 7 0.382857143 2 0.375000000 116 0.369614512 5 0.362428843 121 0.356989247 120 0.355967078 32 0.353333333 123 0.347319347 44 0.341067285 4 0.338624339 125 0.333333333 28 0.330330330 126 0.328735632 119 0.327472527 23 0.322857143 78 0.322654462 29 0.322388060 27 0.312693498 114 0.309128631 46 0.309128631 37 0.306569343 48 0.302371542 77 0.296568627 124 0.293693694 34 0.291545190 20 0.288888889 83 0.280966767 62 0.280346821 118 0.272177419 89 0.265671642 63 0.264797508 9 0.263598326 41 0.258522727 122 0.257633588 64 0.247422680 103 0.243401760 92 0.242696629 85 0.237967914 105 0.237804878 79 0.233333333 80 0.232558140 51 0.230303030 38 0.228571429 10 0.216346154 54 0.214983713 31 0.213698630 68 0.211838006 19 0.211267606 45 0.210382514 86 0.208333333 16 0.204747774 12 0.204334365 81 0.201183432 129 0.201133144 6 0.199248120 8 0.198100407 97 0.197640118 72 0.197324415 100 0.194117647 47 0.189054726 30 0.186206897 70 0.181333333 15 0.176656151 40 0.173758865 60 0.168168168 21 0.165625000 99 0.164835165 36 0.161403509 17 0.157738095 71 0.155251142 24 0.154302671 18 0.151234568 22 0.147482014 52 0.146666667 26 0.146666667 53 0.144171779 107 0.140127389 128 0.138823529 94 0.137860082 57 0.137426901 14 0.137426901 74 0.132911392 61 0.130919220 59 0.129337539 25 0.127536232 117 0.123239437 75 0.114478114 56 0.112860892 98 0.112643678 76 0.110738255 66 0.108359133 127 0.106267030 65 0.106109325 73 0.101538462 104 0.101298701 33 0.098870056 96 0.096219931 88 0.096219931 82 0.096219931 106 0.096026490 115 0.094801223 90 0.092465753 87 0.092409241 84 0.092409241 101 0.092063492 108 0.091463415 93 0.088815789 91 0.088737201 102 0.088145897 50 0.084848485 13 0.081570997 58 0.081355932 113 0.078175896 112 0.075000000 110 0.075000000 111 0.071856287 49 0.071839080 109 0.065753425 95 0.033000000 69 0.031141869 55 0.024054983 67 0.009836066

(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

$$$$

Similarities With All

ids scores 35 1.000000000 39 0.545454545 32 0.467005076 27 0.448113208 7 0.439215686 41 0.417391304 11 0.414545455 28 0.411255411 38 0.409937888 37 0.409356725 89 0.395454545 3 0.390151515 103 0.389140271 29 0.381355932 20 0.356807512 100 0.350467290 85 0.341085271 51 0.337962963 6 0.337748344 23 0.335907336 83 0.334782609 62 0.330612245 43 0.323129252 42 0.323129252 1 0.323129252 15 0.319587629 2 0.309764310 34 0.309236948 86 0.307692308 81 0.307692308 97 0.301801802 19 0.297142857 116 0.291777188 4 0.288079470 123 0.287709497 77 0.283489097 126 0.280555556 63 0.278761062 120 0.275294118 36 0.273809524 121 0.272277228 125 0.271540470 80 0.268595041 92 0.267441860 78 0.266483516 118 0.266009852 119 0.261658031 48 0.260465116 64 0.256849315 44 0.256130790 46 0.253658537 122 0.251732102 114 0.250608273 31 0.249042146 129 0.247967480 40 0.244186047 54 0.242718447 18 0.236714976 16 0.235042735 5 0.234086242 52 0.233695652 105 0.229787234 45 0.225563910 107 0.223350254 99 0.223107570 17 0.219730942 70 0.216417910 30 0.213903743 10 0.211838006 9 0.211442786 22 0.209580838 124 0.206827309 60 0.203539823 12 0.203539823 14 0.192982456 128 0.191558442 72 0.187192118 68 0.182608696 71 0.175226586 26 0.170103093 79 0.169463087 59 0.158653846 117 0.154285714 96 0.154285714 90 0.154285714 88 0.154285714 24 0.152542373 127 0.151394422 21 0.147982063 82 0.147727273 74 0.147619048 47 0.141496599 65 0.140703518 87 0.138297872 84 0.138297872 75 0.138297872 25 0.138075314 53 0.137777778 57 0.133333333 98 0.132716049 76 0.132275132 115 0.131455399 94 0.129533679 104 0.128676471 91 0.128491620 8 0.126470588 93 0.126315789 66 0.126168224 50 0.126168224 61 0.124513619 73 0.110599078 33 0.110204082 58 0.109890110 113 0.108808290 56 0.108303249 106 0.103092784 110 0.101941748 112 0.096618357 101 0.096618357 108 0.095454545 111 0.090497738 102 0.090497738 49 0.089361702 109 0.079365079 13 0.075892857 95 0.036199095 55 0.028409091 69 0.022598870 67 0.005263158