Retrospective Transformations

retrospective compounds plot (racemates only)
Showing 1 through 59 of 0
Rank Compound SMILES ΔGcalc / kcal M-1 ΔGexp / kcal M-1 |ΔG-ΔGexp| / kcal M-1
1 ALP-POS-ecbed2ba-8 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −2.7 ± 0.7 −9.03 ± 0.04 6.3 ± 0.7
2 ALP-POS-ecbed2ba-12 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 −3.6 ± 0.2 −9.72 ± 0.01 6.1 ± 0.2
3 MAT-POS-69786b79-3 molecule CC1(CC1)NC(=O)CN2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −3.8 ± 0.2 −9.01 ± 0.02 5.3 ± 0.2
4 EDJ-MED-8bb691af-4 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.8 ± 0.2 −9.53 ± 0.01 4.8 ± 0.2
5 ALP-POS-ecbed2ba-7 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.1 ± 0.2 −9.79 ± 0.01 4.6 ± 0.2
6 MAT-POS-853c0ffa-15 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.2 ± 0.4 −9.59 ± 0.02 4.4 ± 0.4
7 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −4.6 ± 0.6 −8.88 ± 0.04 4.3 ± 0.6
8 ALP-POS-ecbed2ba-14 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N −4.8 ± 0.2 −9.03 ± 0.02 4.2 ± 0.2
9 MAT-POS-576f7758-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.8 ± 0.2 −9.79 ± 0.01 4.0 ± 0.2
10 MAT-POS-38eb6498-1 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.5 ± 0.8 −9.33 ± 0.03 3.8 ± 0.8
11 MAT-POS-853c0ffa-16 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −5.0 ± 0.3 −8.76 ± 0.07 3.7 ± 0.3
12 ALP-POS-ecbed2ba-13 molecule CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N −5.0 ± 0.4 −8.71 ± 0.03 3.7 ± 0.4
13 MAT-POS-69786b79-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.3 ± 0.2 −9.79 ± 0.01 3.5 ± 0.2
14 ALP-POS-ecbed2ba-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.0 ± 0.3 −9.50 ± 0.03 3.5 ± 0.3
15 MAT-POS-b4d6b7fc-5 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −5.5 ± 0.2 −9.02 ± 0.05 3.5 ± 0.2
16 EDJ-MED-8bb691af-8 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.2 ± 0.2 −9.57 ± 0.02 3.3 ± 0.2
17 ALP-POS-ecbed2ba-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N −6.0 ± 0.3 −9.16 ± 0.01 3.2 ± 0.3
18 ALP-POS-ecbed2ba-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −5.8 ± 0.6 −8.86 ± 0.03 3.1 ± 0.6
19 ALP-POS-ecbed2ba-1 molecule CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.4 ± 0.6 −9.39 ± 0.01 3.0 ± 0.6
20 EDJ-MED-976a33d5-1 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −6.7 ± 0.2 −9.67 ± 0.01 3.0 ± 0.2
21 EDJ-MED-8bb691af-6 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.7 ± 0.3 −9.50 ± 0.03 2.8 ± 0.3
22 ALP-POS-ecbed2ba-3 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.2 ± 0.2 −9.03 ± 0.03 2.8 ± 0.2
23 ALP-POS-ecbed2ba-6 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.0 ± 0.4 −8.85 ± 0.03 2.8 ± 0.4
24 ALP-POS-ecbed2ba-9 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N −6.4 ± 0.5 −9.26 ± 0.01 2.8 ± 0.5
25 ALP-POS-ecbed2ba-22 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N −6.1 ± 0.4 −8.88 ± 0.02 2.8 ± 0.4
26 ALP-POS-4483ae88-2 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl −6.6 ± 0.2 −9.01 ± 0.01 2.4 ± 0.2
27 MAT-POS-853c0ffa-10 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC −6.9 ± 0.4 −9.26 ± 0.01 2.3 ± 0.4
28 VLA-UCB-29506327-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O −10.38 ± 0.06 −8.07 ± 0.01 2.30 ± 0.06
29 EDG-MED-b1ef7fe3-3 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)F)c5cc(ccc5C1=O)Cl −6.6 ± 0.2 −8.74 ± 0.04 2.1 ± 0.2
30 EDG-MED-b1ef7fe3-4 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)Cl)c5cc(ccc5C1=O)Cl −6.6 ± 0.2 −8.71 ± 0.02 2.1 ± 0.2
31 MAT-POS-853c0ffa-13 molecule c1cc2cncc(c2cc1F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.3 ± 0.3 −8.35 ± 0.05 2.1 ± 0.3
32 MAT-POS-983b399a-3 molecule c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O −9.13 ± 0.07 −7.10 ± 0.02 2.04 ± 0.08
33 MAT-POS-853c0ffa-22 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −7.4 ± 0.3 −9.35 ± 0.01 1.9 ± 0.3
34 PET-UNK-14142a25-10 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −7.7 ± 0.1 −9.57 ± 0.02 1.9 ± 0.1
35 ALP-POS-477dc5b7-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl −6.7 ± 0.1 −8.48 ± 0.02 1.8 ± 0.1
36 MAT-POS-853c0ffa-1 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl −6.2 ± 0.2 −7.93 ± 0.03 1.8 ± 0.2
37 EDG-MED-b1ef7fe3-1 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl −7.9 ± 0.1 −9.40 ± 0.03 1.5 ± 0.1
38 ALP-POS-ecbed2ba-21 molecule CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.8 ± 0.2 −8.24 ± 0.02 1.5 ± 0.2
39 MAT-POS-853c0ffa-5 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.6 ± 0.3 −7.01 ± 0.05 1.5 ± 0.3
40 MAT-POS-853c0ffa-6 molecule c1cc2c(cc1Cl)C3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)CN(C2)S(=O)(=O)CC6(CC6)C#N −4.9 ± 0.5 −6.35 ± 0.03 1.4 ± 0.5
41 MAT-POS-983b399a-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl −7.07 ± 0.10 −8.48 ± 0.02 1.4 ± 0.1
42 MAT-POS-be048f2c-6 molecule CC(C)n1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.7 ± 0.2 −9.02 ± 0.01 1.3 ± 0.2
43 ALP-POS-ecbed2ba-10 molecule COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.9 ± 0.7 −9.13 ± 0.01 1.2 ± 0.7
44 EDJ-MED-976a33d5-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl −7.8 ± 0.2 −9.03 ± 0.03 1.2 ± 0.2
45 MAT-POS-1d5ab790-3 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl −6.8 ± 0.1 −7.93 ± 0.03 1.2 ± 0.1
46 MAT-POS-1d5ab790-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.9 ± 0.4 −7.01 ± 0.05 1.1 ± 0.4
47 ALP-POS-ecbed2ba-20 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 −7.9 ± 0.7 −8.90 ± 0.02 1.0 ± 0.7
48 MAT-POS-853c0ffa-9 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −8.4 ± 0.4 −9.33 ± 0.03 0.9 ± 0.4
49 MAT-POS-1bed62cf-2 molecule CNC(=O)CN1CC2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −9.9 ± 0.1 −9.04 ± 0.02 0.9 ± 0.1
50 MAT-POS-be048f2c-5 molecule CCn1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −9.8 ± 0.1 −8.96 ± 0.02 0.9 ± 0.1
51 ALP-POS-ecbed2ba-18 molecule CCN(C)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.8 ± 0.4 −8.58 ± 0.02 0.8 ± 0.4
52 MAT-POS-576f7758-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −8.9 ± 0.1 −9.67 ± 0.01 0.7 ± 0.1
53 BEN-BAS-c2bc0d80-7 molecule CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 −9.29 ± 0.07 −8.58 ± 0.01 0.72 ± 0.07
54 EDJ-MED-cc48ee33-4 molecule Cc1cnn(c1C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C −7.9 ± 0.2 −8.46 ± 0.03 0.6 ± 0.2
55 MAT-POS-1bed62cf-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −8.7 ± 0.2 −9.13 ± 0.04 0.5 ± 0.2
56 ALP-POS-ecbed2ba-16 molecule CN(CCC#N)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −8.3 ± 0.5 −8.53 ± 0.02 0.2 ± 0.5
57 MAT-POS-1bed62cf-1 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −9.5 ± 0.2 −9.33 ± 0.03 0.2 ± 0.2
58 MAT-POS-be048f2c-7 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 −9.4 ± 0.1 −9.32 ± 0.01 0.1 ± 0.1
59 EDJ-MED-cc48ee33-5 molecule Cc1cc(n(n1)C)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −8.7 ± 0.1 −8.69 ± 0.02 0.0 ± 0.1
Last updated 2022-01-08T06:28:24.208501+00:00
Generated by fah-xchem version pre-sprint-5+122.gaf80f5c