Skip to main content
. 2022 Sep 1;12(38):24988–24997. doi: 10.1039/d2ra03936b

The structural attribute as promoters of endpoint increase/decrease, their correlation weights, the number of each attribute in each set and instances of interpretation attributes.

Endpoint SAk Split CWs run 1 CWs run 2 CWs run 3 N1 N2 N3 Defect Comments
 
Promoter of increase
pEC10 C5……0… 1 0.0518 0.65382 0.39759 113 73 54 0.0003 Absence of five-member rings
2 0.65986 1.29285 0.5346 108 67 62 0.0003
3 1.07757 1.25744 0.48657 107 78 56 0
c…c…c… 1 0.60173 0.70843 0.06133 57 23 24 0.0005 Presence of three consecutive aromatic carbons
2 0.05675 0.25722 0.44496 50 27 30 0.0005
3 0.12996 0.47028 0.75404 49 32 26 0.0001
c…(…c… 1 0.70809 0.0575 1.34021 56 22 25 0.0001 Presence of two aromatic carbon with branching
2 0.38614 0.33907 0.1424 42 29 26 0.0007
3 0.11744 0.51584 1.00395 44 37 22 0.0002
C…C…C… 1 0.5463 1.04019 0.43998 27 22 18 0.0023 Presence of three consecutive aliphatic carbons
2 1.06593 1.00475 0.65444 33 13 20 0.0006
3 0.6226 0.74328 0.93265 27 24 14 0
N…(…C… 1 0.40394 0.48781 1.00039 23 19 13 0.0013 Presence of aliphatic nitrogen and aliphatic carbon with branching
2 1.07368 0.89617 0.01453 22 11 15 0.0013
3 0.3214 0.5839 0.59097 21 23 12 0.0005
C…(…C… 1 0.44453 0.59506 1.29729 43 45 31 0.0028 Presence of two aliphatic carbon with branching
2 0.30408 0.72512 0.53272 55 36 29 0.0002
3 0.07648 0.49085 0.56336 52 40 31 0.0008
Promoter of decrease
c…n…c… 1 −0.0287 −0.44782 −1.06545 3 5 2 0.0023 Presence of aromatic nitrogen between two aromatic carbon
2 −1.23621 −0.75303 −0.19895 4 3 2 0.0005
3 −1.56359 −1.69078 −0.99982 4 2 2 0.0002
S…(…C… 1 −0.49469 −2.01565 −0.11843 3 2 2 0.0023 Presence of sulphur with branching with carbon
++++S⋯B2 Created by potrace 1.16, written by Peter Selinger 2001-2019 Created by potrace 1.16, written by Peter Selinger 2001-2019 2 −0.56135 −0.0549 −0.38003 13 9 7 0.0001 Presence of sulphur with a double bond
S…(… Created by potrace 1.16, written by Peter Selinger 2001-2019 … 3 −1.33917 −1.08063 −1.01206 4 7 3 0.0022 Presence of sulphur with branching and double bond
++++Cl⋯S Created by potrace 1.16, written by Peter Selinger 2001-2019 Created by potrace 1.16, written by Peter Selinger 2001-2019 Created by potrace 1.16, written by Peter Selinger 2001-2019 1 −0.57654 −0.35935 −0.62229 3 1 1 0.0017 Presence of chlorine with sulphur
 
Promoter of increase
pEC50 C5……0… 1 0.21385 0.49259 2.08764 111 77 46 0.0006 Absence of five-member rings
2 2.21049 0.704 1.70235 110 74 56 0
3 1.43226 1.5737 2.15936 110 75 54 0.0001
C…(…C… 1 0.25343 0.18014 0.42824 58 36 27 0.0001 Presence of two aliphatic carbon with branching
2 1.24886 0.47209 1.01774 60 35 28 0.0005
3 1.25593 0.18762 1.24105 59 34 23 0.0012
c…c…c… 1 0.30441 0.73197 0.19607 47 38 17 0.0013 Presence of three consecutive aromatic carbons
2 0.42912 0.29232 0.60473 46 31 27 0.0008
3 1.09812 0.29491 0.08848 45 36 24 0.0006
C6…A…1… 1 1.2658 0.05442 0.26358 38 21 15 0.0008 Presence of one six-member aromatic ring
2 0.40875 0.26677 0.20824 32 22 21 0.0015
3 0.89128 1.05867 0.39511 30 28 21 0.0023
C…C…C… 1 0.91697 0.94405 0.63035 32 21 14 0.0002 Presence of three consecutive aliphatic carbons
2 1.21722 1.07992 1.33949 29 24 16 0.0005
3 1.08398 1.16517 0.89018 29 17 15 0.0004
Promoter of decrease
1…n…(… 1 −0.82145 −1.58394 −0.45675 7 6 3 0.0004 Presence of aromatic nitrogen on the first ring with branching
2 −0.84679 −1.04423 −0.83943 6 3 4 0.0016
3 −0.94912 −0.6517 −0.22174 6 5 1 0.0048
S…(… Created by potrace 1.16, written by Peter Selinger 2001-2019 … 2 −0.75816 −0.71358 −1.06783 8 3 2 0.0035 Presence of sulphur with branching and double bond
++++O⋯S Created by potrace 1.16, written by Peter Selinger 2001-2019 Created by potrace 1.16, written by Peter Selinger 2001-2019 Created by potrace 1.16, written by Peter Selinger 2001-2019 3 −0.84696 −0.5927 −0.1503 14 2 5 0.0017 Presence of oxygen with sulphur
[…–…Cl… 2 −0.95022 −0.29786 −0.57338 4 2 2 0.0001 Presence of chloride ion
3 −0.92707 −0.72223 −0.89901 5 3 0 1