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cycle-3.txt
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30 lines (30 loc) · 4.14 KB
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SMILES Mol. weight [kg/kmol] Sensitivity, $-\Delta G_{PFOS}$ [kJ/mol] $\Delta G_{SDS}$ [kJ/mol] Selectivity, $-\Delta\Delta G_{PFOS - SDS}$ [kJ/mol] $K_b^\mathrm{PFOS}$ $K_b^\mathrm{SDS}$ $K_b^\mathrm{PFOS}/K_b^\mathrm{SDS}$
0 CCCCCCCN 115.14 2.1$\pm$0.1 3.4$\pm$0.2 -1.3$\pm$0.3 7.9$\pm$0.3 7.5$\pm$0.5 1.0$\pm$0.1
1 CCCCCCCNC 129.15 2.7$\pm$0.3 3.3$\pm$0.3 -0.6$\pm$0.4 8.5$\pm$0.5 8.0$\pm$0.8 1.1$\pm$0.1
2 CCCCCCCN(C)C 143.17 4.3$\pm$0.9 3.3$\pm$0.5 0.9$\pm$1.1 14.5$\pm$3.8 8.3$\pm$1.4 1.8$\pm$0.5
3 CCCCCCCCCCCN 171.2 1.8$\pm$0.3 4.5$\pm$0.4 -2.8$\pm$0.5 6.3$\pm$0.5 13.3$\pm$1.9 0.5$\pm$0.1
4 CCCCCCCCCCCNC 185.21 4.7$\pm$0.5 4.8$\pm$0.4 -0.1$\pm$0.7 18.9$\pm$2.3 12.9$\pm$1.0 1.5$\pm$0.2
5 CCCCCCC[N+](C)(C)C 158.19 3.0$\pm$0.3 4.2$\pm$0.2 -1.2$\pm$0.4 11.1$\pm$1.5 11.1$\pm$0.3 1.0$\pm$0.1
6 CCCCCCCCCCCN(C)C 199.23 5.4$\pm$0.3 6.3$\pm$0.3 -0.8$\pm$0.4 23.4$\pm$2.7 22.0$\pm$2.2 1.1$\pm$0.2
7 CCCCCCCCCCC[N+](C)(C)C 214.25 5.8$\pm$0.3 6.9$\pm$0.5 -1.1$\pm$0.6 26.9$\pm$1.3 23.3$\pm$2.4 1.2$\pm$0.1
8 NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 384.99 2.0$\pm$0.4 3.3$\pm$0.4 -1.3$\pm$0.6 8.4$\pm$1.1 9.9$\pm$1.2 0.8$\pm$0.1
9 CNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 399.01 3.2$\pm$0.2 2.4$\pm$0.4 0.7$\pm$0.5 13.1$\pm$0.9 8.0$\pm$1.2 1.6$\pm$0.3
10 CN(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 413.03 5.0$\pm$0.9 4.5$\pm$0.4 0.5$\pm$0.9 23.1$\pm$5.0 16.3$\pm$2.2 1.4$\pm$0.4
11 C[N+](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 428.05 3.6$\pm$0.3 3.4$\pm$0.5 0.3$\pm$0.6 14.7$\pm$1.5 9.8$\pm$1.4 1.5$\pm$0.3
12 NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 584.98 4.6$\pm$0.6 6.5$\pm$0.4 -1.8$\pm$0.7 19.9$\pm$3.9 27.2$\pm$2.8 0.7$\pm$0.2
13 C[N+](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 628.04 5.4$\pm$0.7 7.4$\pm$0.3 -1.9$\pm$0.8 22.8$\pm$4.1 41.7$\pm$4.4 0.5$\pm$0.1
14 CN(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 613.01 6.1$\pm$0.8 8.5$\pm$0.6 -2.4$\pm$1.0 33.6$\pm$7.6 47.9$\pm$4.2 0.7$\pm$0.2
15 CNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 599.0 7.3$\pm$0.5 6.4$\pm$0.4 0.8$\pm$0.6 53.2$\pm$7.3 27.8$\pm$3.4 1.9$\pm$0.4
16 CCCCCCCP 132.11 2.5$\pm$0.1 4.7$\pm$0.1 -2.3$\pm$0.1 8.0$\pm$0.4 13.6$\pm$0.6 0.6$\pm$0.0
17 CCCCCCCCC 128.16 3.1$\pm$0.3 4.6$\pm$0.1 -1.5$\pm$0.3 10.4$\pm$0.8 13.8$\pm$0.6 0.8$\pm$0.1
18 CCCCCCCCCCCCPC 216.2 6.3$\pm$0.4 7.4$\pm$0.3 -1.0$\pm$0.5 23.8$\pm$2.0 35.3$\pm$2.0 0.7$\pm$0.1
19 C[N+](C)(C)CCCCCCCCCCC(F)(F)F 268.22 7.2$\pm$0.5 6.3$\pm$0.6 0.9$\pm$0.8 37.9$\pm$7.0 17.4$\pm$4.3 2.2$\pm$0.7
20 PCCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1370.84 5.8$\pm$0.5 7.7$\pm$0.1 -2.0$\pm$0.5 41.0$\pm$7.8 66.4$\pm$1.8 0.6$\pm$0.1
21 CCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)PC 1306.95 6.1$\pm$0.6 6.6$\pm$0.5 -0.4$\pm$0.8 51.7$\pm$11.4 47.3$\pm$8.6 1.1$\pm$0.3
22 CP(C)CCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1384.86 6.2$\pm$0.5 7.6$\pm$0.2 -1.4$\pm$0.5 43.9$\pm$8.1 62.8$\pm$4.5 0.7$\pm$0.1
23 CPCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1540.68 7.2$\pm$0.8 8.1$\pm$0.3 -0.9$\pm$0.8 65.9$\pm$22.7 79.1$\pm$9.8 0.8$\pm$0.3
24 CCCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1522.71 7.3$\pm$0.1 6.1$\pm$1.4 1.2$\pm$1.4 79.0$\pm$4.6 44.4$\pm$22.6 1.8$\pm$0.9
25 CP(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 957.41 7.7$\pm$0.8 12.5$\pm$0.2 -4.8$\pm$0.9 73.3$\pm$19.2 280.1$\pm$10.0 0.3$\pm$0.1
26 NC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 952.3 5.8$\pm$0.6 9.6$\pm$1.0 -3.8$\pm$1.1 40.5$\pm$6.4 100.4$\pm$24.1 0.4$\pm$0.1
27 CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 1033.24 6.6$\pm$0.5 10.5$\pm$0.5 -3.9$\pm$0.7 47.3$\pm$11.4 147.3$\pm$27.4 0.3$\pm$0.1
28 ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 1135.13 8.7$\pm$0.6 9.5$\pm$1.8 -0.8$\pm$1.9 89.1$\pm$25.1 90.5$\pm$38.2 1.0$\pm$0.5