anchor.diff:  M04,SM04,6.03,,,UV-metric pKa,17I-18018,M04,SM04_17I-18018_M04_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,
   M04,SM04,6.02,,,UV-metric pKa,17I-18019,M04,SM04_17I-18019_M04_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,
   M04,SM04,6.02,,,UV-metric pKa,17I-18020,M04,SM04_17I-18020_M04_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,
  -M04,SM04,5.97,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-09020,,SM04_17K-09020_M04_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,not used for the analysis of predicted pKa
  +M04,SM04,5.97,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-09020,M04,SM04_17K-09020_M04_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,not used for the analysis of predicted pKa
   M05,SM05,4.57,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-19007,M05,SM05_17I-19007_M05_UV-metric psKa_report.pdf,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,
  -M05,SM05,4.60,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-19008,M05,SM05_17I-19008_M05_UV-metric psKa_report.pdf,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,
  -M05,SM05,4.60,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-19009,M05,SM05_17I-19009_M05_UV-metric psKa_report.pdf,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,
  +M05,SM05,4.6,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-19008,M05,SM05_17I-19008_M05_UV-metric psKa_report.pdf,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,
  +M05,SM05,4.6,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-19009,M05,SM05_17I-19009_M05_UV-metric psKa_report.pdf,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,
   M06,SM06,2.96,11.76,,UV-metric pKa,17I-18021,M06,SM06_17I-18021_M06_UV-metric pKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,
   M06,SM06,3.11,11.74,,UV-metric pKa,17I-18022,M06,SM06_17I-18022_M06_UV-metric pKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,
   M06,SM06,3.02,11.71,,UV-metric pKa,17I-18023,M06,SM06_17I-18023_M06_UV-metric pKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,
  -M06,SM06,3.46,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-09021,,SM06_17K-09021_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
  -M06,SM06,3.40,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-10008,,SM06_17K-10008_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
  -M06,SM06,3.45,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-16011,,SM06_17K-16011_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
  +M06,SM06,3.46,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-09021,M06,SM06_17K-09021_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
  +M06,SM06,3.4,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-10008,M06,SM06_17K-10008_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
  +M06,SM06,3.45,>12,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17K-16011,M06,SM06_17K-16011_M06_UV-metric psKa_report.pdf,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,not used for the analysis of predicted pKa
   M07,SM07,6.07,,,UV-metric pKa,17I-16002,M07,SM07_17I-16002_M07_UV-metric pKa_report.pdf,c1ccc(cc1)CNc2c3ccccc3ncn2,
   M07,SM07,6.07,,,UV-metric pKa,17I-16004,M07,SM07_17I-16004_M07_UV-metric pKa_report.pdf,c1ccc(cc1)CNc2c3ccccc3ncn2,
   M07,SM07,6.09,,,UV-metric pKa,17I-20001,M07,SM07_17I-20001_M07_UV-metric pKa_report.pdf,c1ccc(cc1)CNc2c3ccccc3ncn2,
  -M07,SM07,5.96,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12006,,SM07_17J-12006_M07_UV-metric psKa_report.pdf,c1ccc(cc1)CNc2c3ccccc3ncn2,not used for the analysis of predicted pKa
  +M07,SM07,5.96,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12006,M07,SM07_17J-12006_M07_UV-metric psKa_report.pdf,c1ccc(cc1)CNc2c3ccccc3ncn2,not used for the analysis of predicted pKa
   M08,SM08,4.23,,,UV-metric pKa,17I-19001,M08,SM08_17I-19001_M08_UV-metric pKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,
  -M08,SM08,4.20,,,UV-metric pKa,17I-19002,M08,SM08_17I-19002_M08_UV-metric pKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,
  +M08,SM08,4.2,,,UV-metric pKa,17I-19002,M08,SM08_17I-19002_M08_UV-metric pKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,
   M08,SM08,4.22,,,UV-metric pKa,17I-19003,M08,SM08_17I-19003_M08_UV-metric pKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,
  -M08,SM08,4.47,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12007,,SM08_17J-12007_M08_UV-metric psKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,not used for the analysis of predicted pKa
  +M08,SM08,4.47,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12007,M08,SM08_17J-12007_M08_UV-metric psKa_report.pdf,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,not used for the analysis of predicted pKa
   M09,SM09,5.37,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-16014,M09,SM09_17I-16014_M09_UV-metric psKa_report.pdf,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl,
   M09,SM09,5.35,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-16015,M09,SM09_17I-16015_M09_UV-metric psKa_report.pdf,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl,
  -M09,SM09,5.40,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-16016,M09,SM09_17I-16016_M09_UV-metric psKa_report.pdf,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl,
  +M09,SM09,5.4,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-16016,M09,SM09_17I-16016_M09_UV-metric psKa_report.pdf,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl,
   M10,SM10,9.01,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-20020,M10,SM10_17I-20020_M10_UV-metric psKa_report.pdf,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2,
   M10,SM10,9.02,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-20021,M10,SM10_17I-20021_M10_UV-metric psKa_report.pdf,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2,
   M10,SM10,9.02,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-20022,M10,SM10_17I-20022_M10_UV-metric psKa_report.pdf,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2,
   M11,SM11,3.89,,,UV-metric pKa,17I-16005,M11,SM11_17I-16005_M11_UV-metric pKa_report.pdf,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,
   M11,SM11,3.89,,,UV-metric pKa,17I-16006,M11,SM11_17I-16006_M11_UV-metric pKa_report.pdf,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,
   M11,SM11,3.89,,,UV-metric pKa,17I-16007,M11,SM11_17I-16007_M11_UV-metric pKa_report.pdf,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,
  -M11,SM11,3.74,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-04003,,SM11_17J-04003_M11_UV-metric psKa_report.pdf,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,not used for the analysis of predicted pKa
  +M11,SM11,3.74,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-04003,M11,SM11_17J-04003_M11_UV-metric psKa_report.pdf,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,not used for the analysis of predicted pKa
   M12,SM12,5.28,,,UV-metric pKa,17I-21002,M12,SM12_17I-21002_M12_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,
   M12,SM12,5.28,,,UV-metric pKa,17I-21003,M12,SM12_17I-21003_M12_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,
   M12,SM12,5.27,,,UV-metric pKa,17I-21004,M12,SM12_17I-21004_M12_UV-metric pKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,
  -M12,SM12,5.16,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-11014,,SM12_17J-11014_M12_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,not used for the analysis of predicted pKa
  +M12,SM12,5.16,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-11014,M12,SM12_17J-11014_M12_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,not used for the analysis of predicted pKa
   M13,SM13,5.79,,,UV-metric pKa,17I-16011,M13,SM13_17I-16011_M13_UV-metric pKa_report.pdf,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,
   M13,SM13,5.76,,,UV-metric pKa,17I-16012,M13,SM13_17I-16012_M13_UV-metric pKa_report.pdf,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,
   M13,SM13,5.76,,,UV-metric pKa,17I-16013,M13,SM13_17I-16013_M13_UV-metric pKa_report.pdf,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,
  -M13,SM13,5.68,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-04005,,SM13_17J-04005_M13_UV-metric psKa_report.pdf,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,not used for the analysis of predicted pKa
  +M13,SM13,5.68,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-04005,M13,SM13_17J-04005_M13_UV-metric psKa_report.pdf,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,not used for the analysis of predicted pKa
   M15,SM14,2.59,5.31,,UV-metric pKa,17I-29002,M15,SM14_17I-29002_M15_UV-metric pKa_report.pdf,c1ccc(cc1)n2cnc3c2ccc(c3)N,
   M15,SM14,2.57,5.29,,UV-metric pKa,17I-29003,M15,SM14_17I-29003_M15_UV-metric pKa_report.pdf,c1ccc(cc1)n2cnc3c2ccc(c3)N,
   M15,SM14,2.57,5.29,,UV-metric pKa,17I-29004,M15,SM14_17I-29004_M15_UV-metric pKa_report.pdf,c1ccc(cc1)n2cnc3c2ccc(c3)N,
  -M15,SM14,2.56,5.29,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12008,,SM14_17J-12008_M15_UV-metric psKa_report.pdf,c1ccc(cc1)n2cnc3c2ccc(c3)N,not used for the analysis of predicted pKa
  +M15,SM14,2.56,5.29,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12008,M15,SM14_17J-12008_M15_UV-metric psKa_report.pdf,c1ccc(cc1)n2cnc3c2ccc(c3)N,not used for the analysis of predicted pKa
   M16,SM15,4.71,8.96,,UV-metric pKa,17K-10009,M16,SM15_17K-10009_M16_UV-metric pKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,
  -M16,SM15,4.70,8.94,,UV-metric pKa,17K-10010,M16,SM15_17K-10010_M16_UV-metric pKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,
  +M16,SM15,4.7,8.94,,UV-metric pKa,17K-10010,M16,SM15_17K-10010_M16_UV-metric pKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,
   M16,SM15,4.69,8.92,,UV-metric pKa,17K-10011,M16,SM15_17K-10011_M16_UV-metric pKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,
  -M16,SM15,4.67,9.01,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12009,,SM15_17J-12009_M16_UV-metric psKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,not used for the analysis of predicted pKa
  +M16,SM15,4.67,9.01,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12009,M16,SM15_17J-12009_M16_UV-metric psKa_report.pdf,c1ccc2c(c1)ncn2c3ccc(cc3)O,not used for the analysis of predicted pKa
   M18,SM16,5.37,10.64,,UV-metric pKa,17J-03025,M18,SM16_17J-03025_M18_UV-metric pKa_report.pdf,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl,
   M18,SM16,5.37,10.65,,UV-metric pKa,17J-03026,M18,SM16_17J-03026_M18_UV-metric pKa_report.pdf,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl,
   M18,SM16,5.38,10.65,,UV-metric pKa,17J-03027,M18,SM16_17J-03027_M18_UV-metric pKa_report.pdf,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl,
  -M18,SM16,5.35,11.01,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12010,,SM16_17J-12010_M18_UV-metric psKa_report.pdf,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl,not used for the analysis of predicted pKa
  +M18,SM16,5.35,11.01,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12010,M18,SM16_17J-12010_M18_UV-metric psKa_report.pdf,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl,not used for the analysis of predicted pKa
   M19,SM17,3.15,,,UV-metric pKa,17J-02024,M19,SM17_17J-02024_M19_UV-metric pKa_report.pdf,c1ccc(cc1)CSc2nnc(o2)c3ccncc3,
   M19,SM17,3.16,,,UV-metric pKa,17J-02025,M19,SM17_17J-02025_M19_UV-metric pKa_report.pdf,c1ccc(cc1)CSc2nnc(o2)c3ccncc3,
   M19,SM17,3.17,,,UV-metric pKa,17J-02026,M19,SM17_17J-02026_M19_UV-metric pKa_report.pdf,c1ccc(cc1)CSc2nnc(o2)c3ccncc3,
  -M19,SM17,3.20,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12011,,SM17_17J-12011_M19_UV-metric psKa_report.pdf,c1ccc(cc1)CSc2nnc(o2)c3ccncc3,not used for the analysis of predicted pKa
  -D01,SM18,2.10,9.51,10.93,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-28001,D01,SM18_17I-28001_D01_UV-metric psKa_report.pdf,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,
  +M19,SM17,3.2,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-12011,M19,SM17_17J-12011_M19_UV-metric psKa_report.pdf,c1ccc(cc1)CSc2nnc(o2)c3ccncc3,not used for the analysis of predicted pKa
  +D01,SM18,2.1,9.51,10.93,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-28001,D01,SM18_17I-28001_D01_UV-metric psKa_report.pdf,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,
   D01,SM18,2.15,9.59,11.03,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-28002,D01,SM18_17I-28002_D01_UV-metric psKa_report.pdf,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,
   D01,SM18,2.19,9.63,11.11,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-28003,D01,SM18_17I-28003_D01_UV-metric psKa_report.pdf,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,
   D02,SM19,9.59,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-28004,D02,SM19_17I-28004_D02_UV-metric psKa_report.pdf,CCOc1ccc2c(c1)sc(n2)NC(=O)Cc3ccc(c(c3)Cl)Cl,
  
positive.code: M01,SM01,9.54,,,UV-metric pKa,17I-15024,M01,SM01_17I-15024_M01_UV-metric pKa_report.pdf,c1cc2c(cc1O)c3c(o2)C(=O)NCCC3,
  M01,SM01,9.53,,,UV-metric pKa,17I-15025,M01,SM01_17I-15025_M01_UV-metric pKa_report.pdf,c1cc2c(cc1O)c3c(o2)C(=O)NCCC3,
  M01,SM01,9.53,,,UV-metric pKa,17I-16001,M01,SM01_17I-16001_M01_UV-metric pKa_report.pdf,c1cc2c(cc1O)c3c(o2)C(=O)NCCC3,
  M01,SM01,9.71,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-06011,,SM01_17J-06011_M01_UV-metric psKa_report.pdf,c1cc2c(cc1O)c3c(o2)C(=O)NCCC3,not used for the analysis of predicted pKa
  M02,SM02,5.04,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-22022,M02,SM02_17I-22022_M02_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F,
  M02,SM02,5.04,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-22023,M02,SM02_17I-22023_M02_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F,
  M02,SM02,5.02,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17I-22024,M02,SM02_17I-22024_M02_UV-metric psKa_report.pdf,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F,
  
negative.code: D08,SM23,5.45,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-07008,D08,SM23_17J-07008_D08_UV-metric psKa_report.pdf,CCOC(=O)c1ccc(cc1)Nc2cc(nc(n2)Nc3ccc(cc3)C(=O)OCC)C,
  D09,SM24,2.61,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-06007,D09,SM24_17J-06007_D09_UV-metric psKa_report.pdf,COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO,
  D09,SM24,2.58,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-06008,D09,SM24_17J-06008_D09_UV-metric psKa_report.pdf,COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO,
  D09,SM24,2.6,,,"UV-metric psKa, Yasuda-Shedlovsky Extrapolation",17J-06009,D09,SM24_17J-06009_D09_UV-metric psKa_report.pdf,COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO,