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cycle-4.txt
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20 lines (20 loc) · 3.19 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 CP(C)CCCCCCCCC(Br)(Br)Br 421.9 5.3$\pm$0.5 8.1$\pm$0.4 -2.9$\pm$0.6 22.4$\pm$3.3 40.8$\pm$7.5 0.5$\pm$0.1
1 CPCCCCCCCCCCCCC(Br)(Br)Br 463.95 6.9$\pm$0.5 9.4$\pm$0.2 -2.5$\pm$0.5 34.0$\pm$3.6 61.2$\pm$4.8 0.6$\pm$0.1
2 CP(C)CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 442.13 5.8$\pm$0.9 8.2$\pm$0.4 -2.4$\pm$0.9 25.2$\pm$8.0 43.9$\pm$5.1 0.6$\pm$0.2
3 CN(C)CCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1367.89 5.4$\pm$0.7 7.4$\pm$0.5 -2.0$\pm$0.8 37.3$\pm$9.3 65.9$\pm$9.3 0.6$\pm$0.2
4 CCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)[N+](C)(C)C 1290.98 2.5$\pm$0.5 5.9$\pm$0.6 -3.4$\pm$0.8 13.9$\pm$2.5 37.3$\pm$7.8 0.4$\pm$0.1
5 CCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)NC 1445.8 4.9$\pm$0.5 6.6$\pm$0.5 -1.7$\pm$0.7 34.8$\pm$7.0 50.6$\pm$9.5 0.7$\pm$0.2
6 CN(C)CCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1537.72 4.8$\pm$0.1 7.7$\pm$0.7 -2.9$\pm$0.7 31.5$\pm$2.2 66.8$\pm$13.8 0.5$\pm$0.1
7 CPCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1682.48 4.2$\pm$0.2 3.5$\pm$0.5 0.7$\pm$0.5 22.0$\pm$1.0 15.6$\pm$3.0 1.4$\pm$0.3
8 PCCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1682.48 6.7$\pm$1.0 4.3$\pm$0.8 2.4$\pm$1.3 65.3$\pm$27.8 22.0$\pm$6.8 3.0$\pm$1.6
9 CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)N(C)C 824.54 6.2$\pm$1.1 10.0$\pm$0.9 -3.8$\pm$1.4 42.7$\pm$16.3 129.3$\pm$34.9 0.3$\pm$0.2
10 CP(C)CCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 943.4 7.5$\pm$1.1 8.6$\pm$0.3 -1.1$\pm$1.1 75.2$\pm$31.2 78.6$\pm$8.6 1.0$\pm$0.4
11 PC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 2149.95 4.5$\pm$0.6 8.3$\pm$0.1 -3.8$\pm$0.6 26.9$\pm$5.5 77.6$\pm$3.6 0.3$\pm$0.1
12 CN(C)CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 994.35 7.4$\pm$0.2 10.1$\pm$0.3 -2.7$\pm$0.4 66.5$\pm$4.9 173.8$\pm$26.5 0.4$\pm$0.1
13 CN(C)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 980.33 9.5$\pm$0.7 9.5$\pm$0.0 0.0$\pm$0.7 118.3$\pm$20.8 106.2$\pm$2.0 1.1$\pm$0.2
14 CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 598.0 5.5$\pm$0.5 7.1$\pm$0.4 -1.6$\pm$0.7 26.1$\pm$3.1 40.2$\pm$6.3 0.6$\pm$0.1
15 CP(C)CCC(F)(F)F 158.05 2.5$\pm$0.5 3.0$\pm$0.1 -0.5$\pm$0.5 8.9$\pm$1.4 8.9$\pm$0.4 1.0$\pm$0.2
16 C[N+](C)(C)CCCCCCCCCC(Br)(Br)Br 433.97 6.4$\pm$0.0 7.3$\pm$0.6 -0.9$\pm$0.6 31.7$\pm$0.7 30.9$\pm$5.6 1.0$\pm$0.2
17 PCCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br 1498.63 6.1$\pm$1.2 7.8$\pm$0.7 -1.8$\pm$1.4 46.3$\pm$20.2 69.7$\pm$17.2 0.7$\pm$0.3
18 NCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 980.33 7.1$\pm$0.7 9.5$\pm$0.6 -2.4$\pm$0.9 63.8$\pm$12.7 96.9$\pm$18.0 0.7$\pm$0.2