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cycle-8.txt
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25 lines (25 loc) · 3.56 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 CCCN(C)C 87.1 0.8$\pm$0.3 0.4$\pm$0.2 0.4$\pm$0.3 4.9$\pm$0.5 3.0$\pm$0.1 1.7$\pm$0.2
1 NC(F)(F)C(F)(F)C(F)(F)F 185.01 -0.4$\pm$0.3 0.3$\pm$0.2 -0.8$\pm$0.4 3.4$\pm$0.4 3.3$\pm$0.2 1.0$\pm$0.1
2 CNC(F)(F)C(F)(F)C(F)(F)F 199.02 1.4$\pm$0.2 1.4$\pm$0.2 0.0$\pm$0.3 6.3$\pm$0.4 5.6$\pm$0.3 1.1$\pm$0.1
3 CN(C)C(F)(F)C(F)(F)C(F)(F)F 213.04 1.6$\pm$0.4 3.1$\pm$0.2 -1.5$\pm$0.4 6.8$\pm$1.0 9.1$\pm$0.7 0.7$\pm$0.1
4 C[N+](C)(C)C(F)(F)C(F)(F)C(F)(F)F 228.06 1.3$\pm$0.2 1.6$\pm$0.4 -0.2$\pm$0.4 6.3$\pm$0.4 5.2$\pm$0.6 1.2$\pm$0.2
5 CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)[N+](C)(C)C 757.63 6.8$\pm$0.4 8.4$\pm$0.6 -1.6$\pm$0.7 51.5$\pm$7.5 80.3$\pm$15.4 0.6$\pm$0.2
6 CCCCCP 104.08 1.2$\pm$0.6 2.1$\pm$0.2 -0.9$\pm$0.6 5.7$\pm$0.9 5.7$\pm$0.4 1.0$\pm$0.2
7 CP(C)CCCCCCCCCC(F)(F)F 256.16 5.4$\pm$0.4 7.2$\pm$0.1 -1.8$\pm$0.4 22.3$\pm$3.2 27.1$\pm$0.6 0.8$\pm$0.1
8 C[N+](C)(C)CCCCCCCC(Br)(Br)C(Br)(Br)Br 575.77 4.7$\pm$0.3 3.0$\pm$0.1 1.7$\pm$0.3 21.6$\pm$1.8 10.9$\pm$0.5 2.0$\pm$0.2
9 CCCCCCCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)N(C)C 498.95 6.3$\pm$0.5 8.2$\pm$0.7 -1.9$\pm$0.9 42.9$\pm$7.0 67.3$\pm$18.3 0.6$\pm$0.2
10 CP(C)CCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 561.74 6.0$\pm$0.8 8.0$\pm$0.4 -2.0$\pm$0.9 38.4$\pm$10.6 65.2$\pm$10.7 0.6$\pm$0.2
11 CCCCCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)P(C)C 1023.34 5.0$\pm$0.7 7.7$\pm$0.4 -2.6$\pm$0.8 33.0$\pm$8.6 63.3$\pm$8.1 0.5$\pm$0.2
12 CCCCCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)N(C)C 1006.37 6.7$\pm$0.7 8.5$\pm$0.2 -1.8$\pm$0.8 59.7$\pm$16.3 79.4$\pm$5.7 0.8$\pm$0.2
13 CN(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 612.69 6.5$\pm$0.0 8.0$\pm$0.8 -1.5$\pm$0.8 48.1$\pm$2.7 68.8$\pm$19.0 0.7$\pm$0.2
14 CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 398.02 4.7$\pm$0.6 3.9$\pm$0.5 0.8$\pm$0.8 21.2$\pm$3.0 11.4$\pm$1.9 1.9$\pm$0.4
15 C[N+](C)(C)CCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1199.06 5.7$\pm$0.2 6.0$\pm$0.1 -0.3$\pm$0.3 42.1$\pm$3.6 36.7$\pm$2.0 1.1$\pm$0.1
16 CPCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 697.58 6.2$\pm$0.4 9.1$\pm$0.4 -2.9$\pm$0.6 46.4$\pm$7.6 93.4$\pm$16.2 0.5$\pm$0.1
17 CN(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 694.63 6.3$\pm$0.2 8.3$\pm$0.2 -2.0$\pm$0.3 44.8$\pm$3.0 72.2$\pm$4.7 0.6$\pm$0.1
18 C[N+](C)(C)CCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1354.88 3.9$\pm$0.7 8.2$\pm$0.9 -4.3$\pm$1.1 22.1$\pm$4.9 71.4$\pm$23.5 0.3$\pm$0.1
19 CN(C)CCCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1381.9 6.0$\pm$0.9 9.9$\pm$0.2 -3.9$\pm$0.9 46.0$\pm$15.9 145.4$\pm$11.1 0.3$\pm$0.1
20 CNC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(C)(Cl)Cl 782.5 5.4$\pm$0.9 8.1$\pm$0.5 -2.8$\pm$1.1 33.7$\pm$11.1 73.8$\pm$14.1 0.5$\pm$0.2
21 C[N+](C)(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 873.53 7.0$\pm$0.7 8.5$\pm$0.4 -1.5$\pm$0.8 64.6$\pm$15.1 73.9$\pm$13.7 0.9$\pm$0.3
22 CNCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 980.33 6.5$\pm$1.5 9.0$\pm$0.4 -2.6$\pm$1.5 56.2$\pm$30.4 96.9$\pm$11.1 0.6$\pm$0.3
23 CN(C)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1991.17 7.3$\pm$0.1 11.7$\pm$0.8 -4.4$\pm$0.8 71.5$\pm$4.0 283.0$\pm$56.1 0.3$\pm$0.1