Retrospective Compounds

retrospective compounds plot (racemates only)
Showing 1 through 62 of 0
Rank Compound SMILES ΔGcalc / kcal M-1 ΔGexp / kcal M-1 |ΔG-ΔGexp| / kcal M-1
1 MAT-POS-853c0ffa-9 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N 4.7 ± 0.9 −9.3 ± 0.1 14.1 ± 1.0
2 ALP-POS-ecbed2ba-16 molecule CN(CCC#N)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl 4 ± 1 −8.5 ± 0.1 13 ± 1
3 ALP-POS-ecbed2ba-22 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N 2.9 ± 0.7 −8.9 ± 0.1 11.8 ± 0.7
4 ALP-POS-ecbed2ba-21 molecule CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl 2.8 ± 1.0 −8.2 ± 0.1 11.0 ± 1.0
5 ALP-POS-ecbed2ba-3 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl 1.8 ± 1.0 −9.1 ± 0.1 11 ± 1
6 MAT-POS-983b399a-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl 1.8 ± 0.8 −8.5 ± 0.1 10.3 ± 0.8
7 ALP-POS-ecbed2ba-8 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N 1 ± 1 −9.1 ± 0.1 10 ± 1
8 EDJ-MED-cc48ee33-4 molecule Cc1cnn(c1C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C 1.6 ± 0.6 −8.5 ± 0.1 10.1 ± 0.6
9 ALP-POS-ecbed2ba-13 molecule CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N 0.3 ± 1.0 −8.6 ± 0.1 9 ± 1
10 PET-UNK-14142a25-10 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −0.9 ± 0.5 −9.6 ± 0.1 8.7 ± 0.5
11 MAT-POS-be048f2c-7 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 −1.6 ± 0.7 −9.3 ± 0.1 7.7 ± 0.8
12 MAT-POS-38eb6498-1 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −2.1 ± 0.9 −9.3 ± 0.1 7.2 ± 0.9
13 MAT-POS-853c0ffa-10 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC −2.1 ± 0.9 −9.2 ± 0.1 7.1 ± 0.9
14 ALP-POS-ecbed2ba-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −3 ± 1 −8.9 ± 0.1 5 ± 1
15 ALP-POS-ecbed2ba-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N −4.4 ± 0.8 −9.2 ± 0.1 4.7 ± 0.9
16 ALP-POS-ecbed2ba-20 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 −4 ± 1 −8.9 ± 0.1 5 ± 1
17 ALP-POS-ecbed2ba-10 molecule COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5 ± 1 −9.2 ± 0.1 4 ± 1
18 ALP-POS-ecbed2ba-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.7 ± 0.9 −9.5 ± 0.1 3.8 ± 0.9
19 MAT-POS-1bed62cf-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −5.6 ± 0.3 −9.2 ± 0.1 3.6 ± 0.3
20 ALP-POS-ecbed2ba-1 molecule CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.8 ± 0.8 −9.3 ± 0.1 3.5 ± 0.8
21 ALP-POS-ecbed2ba-6 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.6 ± 0.7 −8.8 ± 0.1 3.2 ± 0.7
22 ALP-POS-ecbed2ba-9 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N −6.6 ± 0.8 −9.2 ± 0.1 2.6 ± 0.9
23 MAT-POS-69786b79-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.5 ± 0.4 −9.7 ± 0.1 2.2 ± 0.4
24 LUO-POS-e1dab717-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.6 ± 0.3 −9.7 ± 0.1 2.2 ± 0.3
25 ALP-POS-ecbed2ba-18 molecule CCN(C)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.6 ± 1.0 −8.5 ± 0.1 2.0 ± 1.0
26 ALP-POS-ecbed2ba-14 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N −11.0 ± 0.4 −9.1 ± 0.1 1.9 ± 0.4
27 ALP-POS-ecbed2ba-7 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.9 ± 0.4 −9.7 ± 0.1 1.8 ± 0.5
28 ALP-POS-4483ae88-2 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl −7.3 ± 0.5 −9.1 ± 0.1 1.7 ± 0.5
29 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −7.3 ± 0.9 −8.9 ± 0.1 1.7 ± 0.9
30 EDJ-MED-8bb691af-6 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −8.2 ± 0.8 −9.5 ± 0.1 1.3 ± 0.8
31 MAT-POS-be048f2c-5 molecule CCn1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −10.2 ± 0.3 −8.9 ± 0.1 1.3 ± 0.3
32 EDJ-MED-cc48ee33-5 molecule Cc1cc(n(n1)C)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −9.9 ± 0.4 −8.6 ± 0.1 1.3 ± 0.4
33 MAT-POS-b4d6b7fc-5 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −10.1 ± 0.2 −9.1 ± 0.1 1.1 ± 0.2
34 MAT-POS-576f7758-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −8.9 ± 0.2 −9.7 ± 0.1 0.9 ± 0.2
35 EDJ-MED-8bb691af-8 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −8.9 ± 0.3 −9.6 ± 0.1 0.7 ± 0.4
36 ALP-POS-ecbed2ba-12 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 −10.4 ± 0.2 −9.7 ± 0.1 0.6 ± 0.3
37 MAT-POS-853c0ffa-13 molecule c1cc2cncc(c2cc1F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.8 ± 0.9 −8.4 ± 0.1 0.6 ± 0.9
38 MAT-POS-94643566-1 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl −8.2 ± 0.1 −8.6 ± 0.1 0.5 ± 0.2
39 BEN-BAS-c2bc0d80-6 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl −8.2 ± 0.1 −8.6 ± 0.1 0.5 ± 0.2
40 MAT-POS-69786b79-3 molecule CC1(CC1)NC(=O)CN2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −9.5 ± 0.1 −9.1 ± 0.1 0.4 ± 0.2
41 ALP-POS-477dc5b7-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl −8.2 ± 0.2 −8.5 ± 0.1 0.3 ± 0.3
42 MAT-POS-853c0ffa-1 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl −8.2 ± 0.1 −8.0 ± 0.1 0.3 ± 0.2
43 MAT-POS-be048f2c-6 molecule CC(C)n1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −8.8 ± 0.4 −9.1 ± 0.1 0.3 ± 0.4
44 MAT-POS-576f7758-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −9.9 ± 0.3 −9.6 ± 0.1 0.2 ± 0.3
45 EDJ-MED-33064c06-7 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl −9.3 ± 0.1 −9.1 ± 0.1 0.2 ± 0.2
46 EDJ-MED-976a33d5-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl −9.3 ± 0.1 −9.1 ± 0.1 0.2 ± 0.2
47 MAT-POS-1d5ab790-3 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl −8.1 ± 0.1 −8.0 ± 0.1 0.2 ± 0.2
48 MAT-POS-1bed62cf-1 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −9.2 ± 0.1 −9.3 ± 0.1 0.1 ± 0.2
49 EDG-MED-b1ef7fe3-1 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl −9.5 ± 0.1 −9.3 ± 0.1 0.1 ± 0.2
50 EDJ-MED-976a33d5-1 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −9.7 ± 0.3 −9.6 ± 0.1 0.1 ± 0.3
51 LUO-POS-e1dab717-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −9.7 ± 0.3 −9.6 ± 0.1 0.1 ± 0.3
52 MAT-POS-853c0ffa-22 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −9.2 ± 0.1 −9.3 ± 0.1 0.1 ± 0.2
53 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 −6.2 ± 0.1 −6.3 ± 0.1 0.1 ± 0.2
54 LUO-POS-e1dab717-10 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl −9.1 ± 0.1 −9.1 ± 0.1 0.1 ± 0.2
55 EDG-MED-b1ef7fe3-3 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)F)c5cc(ccc5C1=O)Cl −8.9 ± 0.1 −8.8 ± 0.1 0.1 ± 0.2
56 MAT-POS-853c0ffa-16 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −8.7 ± 0.1 −8.8 ± 0.1 0.1 ± 0.2
57 MAT-POS-853c0ffa-15 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −9.7 ± 0.1 −9.6 ± 0.1 0.1 ± 0.2
58 EDJ-MED-8bb691af-4 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −9.41 ± 0.08 −9.5 ± 0.1 0.1 ± 0.2
59 MAT-POS-1d5ab790-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.9 ± 0.1 −7.0 ± 0.1 0.1 ± 0.2
60 EDG-MED-b1ef7fe3-4 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)Cl)c5cc(ccc5C1=O)Cl −8.7 ± 0.1 −8.6 ± 0.1 0.0 ± 0.2
61 MAT-POS-853c0ffa-5 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.0 ± 0.1 −7.0 ± 0.1 0.0 ± 0.2
62 MAT-POS-1bed62cf-2 molecule CNC(=O)CN1CC2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −9.1 ± 0.1 −9.1 ± 0.1 0.0 ± 0.2
Last updated 2022-02-22T05:47:34.421391+00:00
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