_____________________________________________________________________________ Model of log10_of_pkA _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 2111 4696.5461177 F=104.6173044 Mean 1 4683.4789259 rsquare=0.9760213 Total (corrected) 2110 13.0671918 s=0.0143623 Regression 591 12.7538573 0.0215801 Residual 1519 0.3133346 0.0002063 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 1.5410844 0.00135834 1134.53 <<0.00000001 Number of S(=O)(=O)(F)(OH) -1.2189335 0.0144016 84.6385 <<0.00000001 Number of C(=O)(OH)-0.11548483 0.00408017 28.3039 <<0.00000001 Number of P+(H)(H)(H)(H) -0.49693525 0.0102348 48.5536 <<0.00000001 Number of S(=O)(=O)(OH)C(F)(F)(F) -0.46185324 0.0107413 42.9978 <<0.00000001 Number of P(=O)(OH)(OH) -0.09260834 0.00244705 37.845 <<0.00000001 Number of C(H)(H)(H)(H) 0.3459211 0.0102413 33.777 <<0.00000001 Number of C(H)(H)=C(H)(H) 0.33527693 0.0102405 32.7404 <<0.00000001 Number of Cl(=O)(=O)(=O)(OH) -0.34016705 0.0102187 33.2886 <<0.00000001 Number of I(H) -0.35623321 0.0102169 34.8669 <<0.00000001 Number of Br(H) -0.32803741 0.0102166 32.1083 <<0.00000001 Number of O+(H) -0.24388346 0.00844849 28.8671 <<0.00000001 Partial_Charge_ 1 -0.097433902 0.00520132 18.7325 <<0.00000001 Number of C(H)(H)(H) 0.0056222877 0.00089091 6.31072 0.000000000337483 Number of C*(OH)C*(H) 0.027326768 0.00749625 3.64539 0.000273443 Number of C(H)(H)(H)C=N -0.10709008 0.0107024 10.0062 4.63432E-23 Number of C*(H)C*(H)C*(H)C* -0.02871274 0.00502562 5.71327 0.0000000126533 Number of C(H)(H)(H)C(=O)C(H)(H)(H) 0.071304806 0.00722307 9.87181 1.68083E-22 Number of C(H)(H)(H)C#N 0.15515821 0.0144046 10.7715 2.24642E-26 Number of C(H)#C(H)0.14772002 0.010542 14.0125 1.00893E-42 Number of C*(H)C*(H)N* -0.064644881 0.00365133 17.7045 <<0.00000001 Number of C*(H)N* -0.017599763 0.00410135 4.29121 0.0000185732 Number of C(H)(H)(OH) 0.039639998 0.00302438 13.1068 8.63768E-38 Number of C(H)(H)C(H)(H)(OH) 0.044447035 0.00563455 7.8883 4.87376E-15 Number of C(H)(NH2)-0.017474297 0.00195144 8.95454 7.30596E-19 Number of C(H)(H)(H)C(H) -0.12681353 0.00650686 19.4892 <<0.00000001 Number of C(H)(H)C(H)(H)(H) 0.0063325963 0.00287837 2.20006 0.0279107 Number of C!(H)(H)C!(H)(H) 0.024643522 0.00164474 14.9832 <<0.00000001 Number of C(H)(H)(H)C*N* -0.046222184 0.00358756 12.884 1.28075E-36 Number of Cl(H) -0.23787643 0.00950985 25.0137 <<0.00000001 Number of S(=O)(=O)(OH)C(H)(H)C(H)(H)(NH2) -0.099678636 0.00899599 11.0803 8.9722E-28 Number of C(H)(H)(H)C(H)C(H)(H)(H) 0.12351723 0.00920561 13.4176 1.88263E-39 Number of N(H)(H)(H) 0.26558319 0.0102202 25.986 <<0.00000001 Number of C*(H)C*(H)C*O+(H) -0.17320691 0.00892525 19.4064 <<0.00000001 Number of N(H)C*N*C*(Cl) -0.039863128 0.00579402 6.88005 7.85791E-12 Number of C(H)(H)N -0.064972065 0.00495492 13.1126 8.04519E-38 Number of C*(H)C*C*N*(H) -0.12144915 0.0217564 5.58222 0.0000000268056 Number of C*(H)C*(H)C*(H)C*(=O) -0.13655744 0.00764133 17.8709 <<0.00000001 Number of C(H)(H)C(H)(H)OC(H)(H) 0.14542605 0.00823433 17.6609 <<0.00000001 Number of C!(OH)=C!C!(=O) -0.034718081 0.00428584 8.10065 9.14957E-16 Number of Cl(=O)(=O)(OH) -0.13954301 0.0144023 9.68891 9.46946E-22 Number of C*(H)C*(Cl)C*(NH2) -0.084125593 0.0065126 12.9174 8.57411E-37 Number of N!(H)C!(H)=C!(H) 0.050750341 0.00523998 9.68522 9.80228E-22 Number of C*(OH)C*N* -0.070174165 0.00630094 11.1371 4.92221E-28 Number of N!(H)C!(H)(H)N! -0.10661653 0.00935289 11.3993 2.96781E-29 Number of C!(H)(OH)C!(H)(OH)C!(H)(OH) 0.018297084 0.00208338 8.78239 3.24225E-18 Number of N(H)C#N -0.25299057 0.0412277 6.13642 0.00000000100522 Number of C(H)(H)(H)C(H)(H)NC#N 12.031299 4.34316 2.77017 0.00565175 Number of C!(H)(H)C!(H)(H)O! -0.24736984 0.0107056 23.1066 <<0.00000001 Number of C!(H)(H)C!(H)(H)O!C!(H)(H) 0.12354726 0.0125523 9.84262 2.21916E-22 Number of P(=O)(OH)(OH)OC(H)C(H)(H) 0.054274853 0.00791021 6.86137 8.93178E-12 Number of C(H)(H)(OH)C(H)(H)(H) 0.042238347 0.0105127 4.01784 0.0000607937 Number of C(H)(H)(H)C(H)(H)OC(H)(H) 0.095159188 0.00663504 14.3419 1.4013E-44 Number of C(H)#C -90.205917 37.0398 2.43538 0.0149586 Number of C(H)(H)(H)C*C*C!(H)(H) -1.5066701 0.295388 5.10065 0.00000036873 Number of C(H)(F)(F)(F) 0.16908523 0.014432 11.716 9.25913E-31 Number of H 0.24425118 0.0144264 16.9308 <<0.00000001 Number of O+(H)(H)(H) -0.13369593 0.0144551 9.24902 5.37572E-20 Number of N-(H) 0.31185299 0.0151173 20.6289 <<0.00000001 Number of S(=O)(=O)(OH)C(H)(H)(H) -0.15416273 0.0107508 14.3396 1.4013E-44 Number of C(H)(H)(H)(OH) 0.07868734 0.00835792 9.41471 1.19766E-20 Number of C(H)(H)(H)N!C!(H)=C!(H) -0.16624963 0.0203119 8.18485 4.66099E-16 Number of C!(H)C!(H)=C!C! -0.11935088 0.0221969 5.37693 0.0000000841431 Number of C(H)(H)(H)C(OH)C(H)(H)(H) 0.027668586 0.0028068 9.85771 1.92243E-22 Number of C(H)(H)(H)COC(H)(H)(H) -0.11471529 0.00727273 15.7733 <<0.00000001 Number of C(H)(H)(H)SiO -0.055682171 0.00484709 11.4878 1.13627E-29 Number of N(=O)(=O)(OH) -0.14659028 0.0102114 14.3556 1.12104E-44 Number of C(NH2)C* -0.40945891 0.0155698 26.2983 <<0.00000001 Number of C*(H)C*(H)N*(=O) -0.082290679 0.00722126 11.3956 3.08878E-29 Number of C(H)(H)(H)C(H)(H)C(H)(H)(H) 0.16425149 0.00722558 22.7319 <<0.00000001 Number of C(H)(H)=C(H)C(H)(H)(H) 0.41361985 0.015764 26.2383 <<0.00000001 Number of S(=O)(=O)(OH)(OH) -0.091093019 0.00510468 17.845 <<0.00000001 Number of S(=O)(OH)(OH) -0.048603646 0.00720025 6.75028 1.90065E-11 Number of C(H)(H)(H)C(=O)OC 0.15611756 0.014885 10.4882 4.01198E-25 Number of C(=S)(NH2)(NH2) -1286.8907 513.089 2.50813 0.0122119 Number of N+(H)(H)(H)C*C*N(=O)(=O) -0.15510574 0.0110629 14.0203 9.13647E-43 Number of O(H)(H) 0.082610391 0.0102095 8.0915 9.84168E-16 Number of N*(H)C*(H)C*(H)C* -0.14804816 0.014436 10.2555 4.07425E-24 Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H)(H) 0.16147481 0.00722539 22.3483 <<0.00000001 Number of N(H)=CC* 0.090142533 0.0075034 12.0136 3.30434E-32 Number of C*(H)C*C=N 0.055052854 0.0126004 4.36915 0.0000130776 Number of C(H)(H)(H)C(H)=C(H)C(H)(H) 0.27218181 0.0176875 15.3884 <<0.00000001 Number of C(H)=C(H)C(H)(H) 0.26943657 0.0146796 18.3544 <<0.00000001 Number of C(H)(H)(H)OC(H)(H)(H) 0.13005917 0.00722608 17.9986 <<0.00000001 Number of C(H)(H)OC(H)(H) -0.094651386 0.00914971 10.3447 1.68381E-24 Number of C!(H)=C!(H)C!(H)(H) 0.084083609 0.00794932 10.5775 1.62984E-25 Number of C(H)(H)(H)C(H)C!C!(=O) -0.12745751 0.0242303 5.26026 0.000000158402 Number of C(=O)(NH2)C(H)(H)(H) 0.068697423 0.014394 4.77265 0.00000194284 Number of C*(H)C*N*-0.012573919 0.00300461 4.18487 0.0000297026 Number of C*(NH2)C*C*N* 0.054260273 0.0112638 4.81724 0.00000155912 Number of C(H)(NH2)C(H)(H)(H) 0.017071726 0.00395837 4.31282 0.0000168613 Number of C(H)(H)(OH)C(H)=C(H)(H) 0.042602874 0.0105019 4.05668 0.0000515855 Number of C*(H)C*C*(NH2)C*(H) -0.035128955 0.0111465 3.15156 0.0016468 Number of C(=O)(OH)C!=C!(H) 0.12643258 0.015178 8.32998 1.43595E-16 Number of C(H)(H)(H)N! -0.030992165 0.00410402 7.55166 6.35833E-14 Number of N+(H)(H)(H)C*C*C* -0.032220442 0.00527167 6.112 0.00000000116868 Number of As(=O)(OH)(OH)(OH) -0.044881415 0.00510464 8.79227 2.97848E-18 Number of C(H)C(=O)O 0.045397215 0.0104753 4.33373 0.0000153489 Number of C*(H)C*(=O)C*(H) -0.040678971 0.0051681 7.87117 5.56788E-15 Number of C(H)(H)(Br)C(=O) 0.071242742 0.0144023 4.94664 0.000000814746 Number of C(H)(H)C(H)(H)O -0.052598283 0.00505235 10.4107 8.73111E-25 Number of As(=O)(OH) -0.23260644 0.0370366 6.28045 0.000000000408738 Number of C!(H)C(=O)(OH) 0.026201835 0.00435339 6.01873 0.00000000206739 Number of C(=O)(OH)C!(H)N!(H) -0.019879809 0.00504745 3.93859 0.0000846249 Number of C(H)(H)(Cl)(OH) 0.068680026 0.0144001 4.76943 0.00000197383 Number of C*(H)C*C*O! -0.059508029 0.00609438 9.76441 4.65507E-22 Number of C(H)(H)(H)OC*C*(H) 0.10625063 0.0122591 8.66708 8.66835E-18 Number of C#N(NH2) -0.11392072 0.0144033 7.90933 4.13716E-15 Number of N(H)C(=O)OC* 0.2244436 0.0181807 12.3452 7.40109E-34 Number of N+(H)(H)(H)N+(H)(H)(H) -0.12722552 0.0144225 8.82135 2.31938E-18 Number of C(=O)(OH)C(H)(F)(F) -0.044474069 0.0102292 4.34776 0.0000144074 Number of C(H)(H)(H)NC#N -0.055987332 0.00737155 7.59505 4.59255E-14 Number of C(H)(H)(H)NC(H)(=O) -0.14295216 0.0144824 9.87077 1.69763E-22 Number of P(=O)(OH)OC(H)(H)(H) -0.056757797 0.00722441 7.85639 6.24466E-15 Number of P(=O)(F)(OH)(OH) -0.057998724 0.00720035 8.05499 1.31554E-15 Number of C(H)(=O)(NH2) -0.13844752 0.014401 9.61375 1.91073E-21 Number of C!(H)=C!(H)O! -0.10437789 0.00836787 12.4737 1.6591E-34 Number of P(=O)(OH)(OH)OC!(H)O! -0.099888563 0.0111795 8.93494 8.6682E-19 Number of C!(OH)O!P!(=O) -0.086626448 0.01024 8.45963 4.93657E-17 Number of C(NH2)(NH2)=N(H) 0.027421432 0.0072025 3.80721 0.000144554 Number of C(H)(H)C(=O)C(H)(H)C(H)(H)(H) 0.17633894 0.0198431 8.88666 1.3189E-18 Number of Te(H)(H) -0.087618515 0.00840232 10.4279 7.34884E-25 Number of F(H) -0.069080956 0.00836253 8.26077 2.52357E-16 Number of O(H)(OH) 0.039126229 0.0102088 3.83258 0.000130515 Number of I-(H)(=O)(=O)(=O) -0.22593568 0.0155921 14.4904 1.4013E-45 Number of C(H)(H)(OH)(OH) 0.027627517 0.00510528 5.41156 0.0000000695691 Number of N*(NH2) -0.12593202 0.0144412 8.72032 5.51265E-18 Number of Na++(H)O-S(=O)(=O) -0.21212861 0.0508316 4.17317 0.0000312582 Number of C*(H)C*(Cl)C*C(H) -0.10354244 0.0144938 7.14391 1.24373E-12 Number of S(=O)(=O)(OH)C(F)(F) -0.10497273 0.0147823 7.10126 1.6826E-12 Number of P(=O)(OH)(OH)(OH) -0.045209449 0.00510475 8.85634 1.71481E-18 Number of O-(H) 0.086493678 0.0144653 5.97938 0.0000000026234 Number of C(H)(H)(H)CO- 0.042030778 0.00722086 5.82075 0.00000000675537 Number of C(OH)C(H)(H)N! -0.040990043 0.0164372 2.49373 0.0127169 Number of C(=O)(OH)C(Cl)(Cl)(Cl) -0.037235934 0.00838189 4.44243 0.00000935515 Number of C(=O)(OH)C(F)(F)(F) -0.050546244 0.00838195 6.03037 0.00000000192619 Number of C(H)(H)(H)N(=O) -0.034620252 0.00405532 8.53699 2.59192E-17 Number of C(H)N(=O)(=O) -0.046887375 0.00487648 9.615 1.88865E-21 Number of C(=O)(NH2)(NH2) -0.064530604 0.0072009 8.96146 6.87743E-19 Number of N(H)N=C(H)C* -0.11776195 0.0146503 8.03817 1.50308E-15 Number of C*(OH)C*(NH2)C*(H) 0.25045672 0.0139035 18.014 <<0.00000001 Number of C*(H)C*(Cl)N* -0.020662496 0.0062833 3.28848 0.00102385 Number of C(=O)(OH)C(H)C(H)(H)(SH) 0.082822606 0.0103398 8.0101 1.87641E-15 Number of N+!(H)(H)-0.16574194 0.0249653 6.63888 4.00702E-11 Number of N(H)C*N*C* -0.018624729 0.00277888 6.70225 2.62521E-11 Number of C(H)(NH2)C(H)(H)C(H)(H)O 0.058224164 0.00855555 6.80542 1.30831E-11 Number of N!(H)=C!(H) -0.12456167 0.0145208 8.57815 1.83586E-17 Number of C*(H)C*C*=N! -0.044727903 0.0060291 7.41866 1.70516E-13 Number of C*(H)C*(H)C*C(H)(H)(H) -0.087644175 0.0117488 7.45981 1.25883E-13 Number of C(H)(H)(H)C(H)(OH)C(H)(H)C(H)(H)(H) 0.067484617 0.0151126 4.46546 0.00000841126 Number of N(H)C(=O)O -0.068107598 0.0079617 8.5544 2.24048E-17 Number of C!(OH)C!(H)(H)C!(H)O -0.078324966 0.0148208 5.2848 0.000000138815 Number of N!(H)C!(H)C!(H) 0.025388652 0.00719319 3.52954 0.000425194 Number of C(H)(OH)(OH) 0.033179205 0.0101951 3.25441 0.00115423 Number of C(H)(H)(H)C(H)N(H)C* 0.14815712 0.0160462 9.23314 6.20008E-20 Number of S(=O)(=O)(OH)C*C*(OH) 0.096314147 0.0159203 6.04978 0.00000000171134 Number of C*(H)C*(H)C*N 0.08336965 0.0196643 4.23965 0.000023352 Number of C(H)(H)(H)C(H)NC(H)(H)(H) 0.063362725 0.00529301 11.971 5.34442E-32 Number of C(=O)(OH)C!(H)C!(H)N! 0.079532549 0.0144951 5.48686 0.0000000458253 Number of Se(=O)(=O)(=O)(OH) -0.10123185 0.0144061 7.02701 2.83667E-12 Number of C(H)(H)(H)C(H)(OH)C(H)(H)(H) 0.066062376 0.00949314 6.95896 4.55808E-12 Number of C!(H)(OH)N!=C! 0.054572899 0.0143945 3.79122 0.000154116 Number of C!(H)=C!(H)N!C(H)(H)(H) 0.15555124 0.0323775 4.8043 0.00000166225 Number of C(H)(NH2)C(H)(H)SC(H)(H)(H) 0.09407036 0.014506 6.48491 0.000000000110253 Number of C*(H)C*S!(=O)(=O) -0.098583467 0.0144391 6.82754 1.12548E-11 Number of Se(=O)(=O)(OH)(OH) -0.096909985 0.0144001 6.72982 2.18155E-11 Number of S(H)(H)(=O)(=O) -0.10958912 0.0144171 7.60131 4.38139E-14 Number of N+(H)(H)(H)C(H)(H)C(H)(H)S(=O)(=O) -0.098052472 0.0144011 6.80869 1.27956E-11 Number of C*(H)C*C!O! -0.037849575 0.00776448 4.87471 0.00000117094 Number of C*(H)C*(H)C*C*(NH2) -0.066522039 0.0183018 3.63472 0.000284942 Number of N(NH2)=C -0.041563049 0.0133973 3.10235 0.00194535 Number of C(H)(H)(SH)C(H)(H)O -0.10218913 0.0158159 6.46115 0.000000000128638 Number of C(=O)(OH)C(H)OC* 0.04834741 0.00820745 5.89067 0.00000000446504 Partial_Charge_ 3 -0.04640954 0.00553041 8.3917 8.65367E-17 Number of C!(NH2) -0.039613862 0.00569186 6.95973 4.53363E-12 Number of S(=O)(=O)(OH) -0.01885117 0.00346084 5.44699 0.0000000571997 Number of C*(NH2)C*(H)N* 0.018854786 0.00878911 2.14524 0.0320471 Number of C(H)(H)(H)NC(H)=N -0.039881635 0.0072647 5.48979 0.0000000450833 Number of S(=O)(OH)C* -0.10077376 0.00664255 15.171 <<0.00000001 Number of C*(H)C*(H)N*C*(H) 0.027524408 0.00736124 3.7391 0.000189601 Number of C*(OH)C*C*(=O)O* -0.061236959 0.00846737 7.23211 6.62129E-13 Number of C*(OH)C*C*C*(H) 0.0093238959 0.00224674 4.14996 0.000034574 Number of C(H)(H)(H)N*C*(=O)N* -0.072492436 0.00882098 8.21818 3.56266E-16 Number of C(H)(NH2)C(H)(H)C(H)(H)O(NH2) 9.8782101 2.07577 4.75881 0.00000207941 Number of C(=O)(OH)(OH) -0.034451127 0.00510471 6.74888 1.91857E-11 Number of Cl(H)(H)(=O)(OH) -0.090354897 0.0144008 6.27429 0.000000000424938 Number of C!(H)(H)C!(H)N(H) -0.1241577 0.00829458 14.9685 <<0.00000001 Number of C(H)(H)(NH2)C(=O) -0.025454089 0.00672009 3.78776 0.000156265 Number of N+!(H) -0.03798674 0.00720053 5.27555 0.000000145906 Number of N(H)(OH)C(=O)C! 0.10228579 0.0165876 6.16641 0.000000000834758 Number of Se(H)(H) -0.0802394 0.0102458 7.83147 7.57317E-15 Number of C(=O)(OH)C*C*(NH2)C*(OH) 0.086381748 0.0144312 5.98577 0.00000000252412 Number of C(H)(H)(H)C(H)C! 0.19206946 0.0248805 7.71967 1.78729E-14 Number of C*(H)C*C*(H)N* -0.039876379 0.00659014 6.05091 0.00000000169954 Number of C*(H)C*S*(H) 0.14009316 0.0159254 8.79685 2.86353E-18 Number of C!(H)=C!C!(H)(H) 0.090341419 0.0153622 5.88075 0.00000000473658 Number of P(H)(OH)(OH) -0.046610758 0.00720015 6.47358 0.000000000118674 Number of P(OH)(OH)(OH) -0.090618715 0.0144007 6.29268 0.000000000378344 Number of C*(H)C*(Cl)C*(Cl)C*(H) 0.1518164 0.0241003 6.29937 0.000000000362663 Number of C(H)(H)(OH)C#C(H) -695.72723 285.197 2.43946 0.0147909 Number of S(H)(=O)(=O)(OH) -0.093689509 0.0144001 6.50618 9.59937E-11 Number of C#N(SH) -0.077626303 0.0102415 7.57956 5.15912E-14 Number of C!(H)S!C!C(=O) -0.082654156 0.0145498 5.68078 0.0000000152643 Number of C(H)(H)C(H)(H)OC* 0.053575616 0.00891212 6.01155 0.00000000215945 Number of C*(H)C*(NH2)C*(H) -0.069611341 0.00330353 21.0718 <<0.00000001 Number of C(H)(H)(NH2)C(H)(H)C(=O)O 0.12079832 0.0157542 7.66769 2.654E-14 Number of N(H)C(=O)C(H)(H)C(=O) 0.076210879 0.0175908 4.33244 0.0000154387 Number of C*(H)C*(H)C*(SH) -0.021995703 0.00407633 5.39595 0.0000000758051 Number of C(H)(H)(H)C(=O)C*N* -0.092737176 0.0155568 5.96119 0.00000000292742 Number of P(=O)(OH)(OH)O 0.055484399 0.00318391 17.4265 <<0.00000001 Number of C!(H)(OH)C!(H)(OH)C!(H)C(H)(H) -0.30450535 0.109911 2.77048 0.00564638 Number of N*(OH)C* -0.077625923 0.0107147 7.2448 6.04375E-13 Number of C!(H)=C!N!C(H)(H)(H) -0.1204505 0.014403 8.36288 1.09671E-16 Number of C(=O)(OH)C(H)(NH2)C(H)(H)O 0.094846249 0.014963 6.33871 0.000000000282498 Number of N!(H)C*C*N* 0.1622126 0.0248802 6.51974 8.78582E-11 Number of C!(H)(H)C!(H)(H)C!(H)(H)C!(H)(H) -0.020102253 0.00257491 7.80696 9.15094E-15 Number of C(H)(H)(H)OC* -0.10322708 0.0149073 6.9246 5.78191E-12 Number of C(=O)(OH)C(H)(Cl)(Cl) -0.032280605 0.0102298 3.15553 0.00162465 Number of C(H)(H)(H)C(H)(H)C(H)N(H) 0.13774976 0.0157606 8.74015 4.65458E-18 Number of N+(H)(H)(H)C(H)(H)C(=O)O- -0.085026689 0.014401 5.9042 0.0000000041191 Number of C(H)(H)(H)C(H)=C(H) 0.13574401 0.0121437 11.1782 3.18239E-28 Number of C(H)(OH)C(H)(OH)C(H)(OH)C(H)(H)(OH) 0.032017391 0.00561104 5.70614 0.000000013186 Number of C(=O)(OH)C(H)(H)N(H)C(H)(H)(H) -0.022050137 0.00732939 3.00845 0.00265685 Number of C(H)(H)(H)P+(H)(H)(H) -0.084570453 0.014398 5.87378 0.00000000493691 Number of I(=O)(OH)(OH)(OH)(OH)(OH) -0.036842372 0.00729278 5.0519 0.00000047505 Number of C(H)(H)C(H)(H)OC(=O) -0.064883493 0.0163211 3.97543 0.0000726166 Number of Se(=O)(OH)(OH) -0.042084221 0.0072001 5.84495 0.00000000585634 Number of C(H)(H)(H)C*C*(NH2) -0.08889439 0.0146847 6.05354 0.00000000167253 Number of C!(H)(H)C!(H)(H)N! -0.04254435 0.00348485 12.2084 3.58525E-33 Number of P(=O)(OH)(OH)C(OH)C(H)(H) 0.063800626 0.00787073 8.10606 8.76346E-16 Number of C(=O)(OH)C(H)(NH2)C(H)C(H)(H) 0.12832578 0.0107883 11.8949 1.25877E-31 Number of C(H)(H)C(H)(H)N -0.019980144 0.00441103 4.52958 0.00000623989 Number of C(H)(H)(H)ON(H) -0.17782417 0.021917 8.11353 8.25631E-16 Number of C(H)(H)(OH)C(H)(H)(OH) 0.030705975 0.00532666 5.76458 0.00000000939001 Number of P(=O)(OH)(OH)OC(H)(H)C(H)(OH) -3.3471553 1.19091 2.81059 0.00499068 Number of C(H)(OH)C(H)(OH)C(H) -0.069177538 0.014615 4.73332 0.00000235535 Number of C(H)(H)(H)C(H)C(=O) 0.12485448 0.010024 12.4556 2.04949E-34 Number of C(=O)(OH)C(F)(F) -0.051938295 0.0144144 3.60321 0.000321582 Number of N!(H)C!N!C!(H)(H) 0.13334347 0.0193123 6.90457 6.63838E-12 Number of C(OH) -0.015323552 0.00461449 3.32075 0.000913067 Number of C(=O)(OH)C=C(H)C(H)(H)(H) 0.133599 0.012897 10.3589 1.46269E-24 Number of N(OH)=CC(H)(H)(H) 0.019283399 0.00591178 3.26186 0.00112449 Number of N!(H)C! -0.054756101 0.0118586 4.61742 0.00000411928 Number of C(=O)(OH)C*C*N 0.059415061 0.0132395 4.48771 0.00000758672 Number of C(H)(H)(H)C(H)C(H)(H)N! 0.13308102 0.0160631 8.28488 2.07462E-16 Number of N*(H)C*(=O)N*C*(NH2) -0.070275024 0.0144624 4.85916 0.00000126562 Number of C(H)(=O)(OH) -0.067656256 0.00795898 8.50062 3.51117E-17 Number of C(H)(H)(OH)C(H)(OH)C(H)(H)(OH) 0.060837213 0.0144645 4.20596 0.0000270848 Number of I(=O)(=O)(OH) -0.068881489 0.0145919 4.72052 0.00000250689 Number of N(H)(=O)(=O) -0.082336284 0.0144084 5.71445 0.0000000125669 Number of C(H)(H)(OH)C(H)(OH)C(H)(H)(H) 0.037346821 0.0151619 2.46321 0.0138492 Number of C(=O)(OH)C(H)(H)OC(H) 0.1262607 0.0160411 7.87108 5.57183E-15 Number of C(H)(H)(H)C(H)C(=O)(OH) 0.16048637 0.0143682 11.1696 3.48679E-28 Number of C(H)N+(H)(H)(H) 0.1386476 0.0167236 8.29054 1.98108E-16 Number of C(H)(H)(H)C!C! 0.058869183 0.0089519 6.57617 0.000000000060675 Number of C*(H)C*N -0.030663123 0.00378734 8.09621 9.47945E-16 Number of C*(OH)C*C0.01708989 0.00600473 2.84607 0.00446899 Number of C(H)(H)C(H)(H)OO 0.062504664 0.0156819 3.98579 0.0000695435 Number of S(=O)(=O)(NH2)C!C!(H) -0.08585351 0.0210263 4.08315 0.0000460863 Number of S(=O)(OH)(OH)=S -0.06307584 0.0124534 5.06495 0.000000443996 Number of C(H)(H)(H)NC*C*(H) 0.097596355 0.0100667 9.69496 8.94735E-22 Number of C*(H)C*(SH) -0.029035656 0.00389144 7.46142 1.24395E-13 Number of C(H)(H)(H)As(=O)C(H)(H)(H) -0.10404244 0.00915252 11.3676 4.1797E-29 Number of C*(H)C*(NH2)C* -0.084881388 0.00920098 9.22525 6.65478E-20 Number of C!(H)=C!(H)C!(H)=C! 0.076346152 0.0134316 5.68406 0.0000000149785 Number of N!(H)C!(H)(H)C!(H)(H)N! -0.033719562 0.00778648 4.33053 0.0000155717 Number of C(H)(NH2)C*C*(H)C* 0.041277956 0.0146443 2.8187 0.0048668 Number of C*(H)C*N*C*(NH2) -0.030613642 0.0118436 2.58483 0.00980913 Number of C*(H)C*(H)C*(NH2)C*(H) -0.029527618 0.00593046 4.97898 0.000000691059 Number of N(H)S(=O)(=O) -0.023756348 0.0029736 7.98908 2.2145E-15 Number of C(H)(H)(NH2)C#N -0.05109822 0.00836856 6.10598 0.00000000121283 Number of C(=O)(OH)C*C*C*(Cl) 0.082775675 0.0207543 3.98836 0.0000687973 Number of C!(OH)C*C* -0.035037477 0.00849849 4.12279 0.0000388802 Number of C(=O)(OH)C(H)(H)C(H)(H) 0.0099041006 0.00282028 3.51174 0.000454531 Number of C*(H)C*S(=O)(=O)C* -0.093344875 0.0143991 6.48268 0.000000000111864 Number of N+!(H)(H)C!(H)(H) 0.059650932 0.0177703 3.35679 0.000802533 Number of C(=O)(OH)C(H)C(=O)(NH2) 0.079824105 0.0144158 5.53728 0.0000000345488 Number of C!(H)C!(=O)C* -0.038996164 0.00722103 5.40036 0.000000073991 Number of N!(H)O! 0.053299289 0.00739487 7.2076 7.89456E-13 Number of S(=O)(=O)(OH)O- -0.081210084 0.0147898 5.49095 0.0000000447912 Number of C(H)(SH)C(=O) 0.066990219 0.0144401 4.63917 0.00000371247 Number of C(=O)(OH)C(H)N(H)C(H)(H)(H) 0.10207997 0.0158442 6.44272 0.000000000144942 Number of N(H)C(H)C(H)(H)C* 0.050683267 0.0113574 4.46259 0.00000852396 Number of C!(OH)=C!(H) 0.042548455 0.00919924 4.62522 0.00000396877 Number of C(H)(OH)C(H)N(H) 0.13784397 0.0105237 13.0985 9.55943E-38 Number of C(=O)(OH)C(H)C(H)(H)S -0.11898898 0.0179603 6.6251 4.39075E-11 Number of C(H)(H)(H)C!(H)C! -0.040305164 0.00924955 4.35753 0.0000137852 Number of C(H)(H)C(=O)O 0.016847301 0.00527457 3.19406 0.00142355 Number of C(H)(H)(H)C(H)(=O) 0.043040667 0.0144034 2.98824 0.00283829 Number of N(=O)(OH)-0.072923273 0.0144002 5.06406 0.000000446046 Number of C(H)(OH)C(=O)N(H)C(H) 0.085770868 0.0144236 5.94657 0.00000000319647 Number of C(=O)(OH)C(H)C(H)(H)C(H)(OH) 0.075210378 0.0144851 5.19224 0.000000227719 Number of C*(NH2)C*(H)C*C(=O) -0.27837148 0.067104 4.14836 0.0000348144 Number of C(NH2)=N 0.049547501 0.0117497 4.21693 0.0000258108 Number of C*(H)C*N!=C!(H) -0.054126147 0.0145736 3.71399 0.000209312 Number of C*(H)C*C*C!(H)(H) -0.030561836 0.00476865 6.40891 0.000000000180253 Number of N(H)S(=O)(=O)N -0.04508834 0.0147702 3.05266 0.00229656 Number of P(=O)(OH)O- -0.032348428 0.00591502 5.46886 0.0000000506588 Number of C(H)(=O)O- 0.054972742 0.0148137 3.71095 0.000211829 Number of C(H)(H)(H)As(=O)(OH) 0.062072881 0.017228 3.60303 0.000321806 Number of C(H)(=O)(=O)C(H)(H) 0.066389866 0.0161621 4.10775 0.000041479 Number of Sb(=O)(OH) -0.082014762 0.0156251 5.24891 0.000000168346 Number of C(H)(H)(H)C(=O)O -0.015704168 0.00367479 4.27349 0.0000201 Number of C(H)(H)(H)C(H)(H)OC! -0.10138004 0.014407 7.03684 2.64805E-12 Number of N!(H)C!(=O)O! 0.063496657 0.0240994 2.63478 0.00848068 Number of C(=O)(OH)C=N -0.053107202 0.0151694 3.50094 0.000473257 Number of C*(H)N*N*C* 0.27881405 0.0255434 10.9153 5.06391E-27 Number of C(H)(H)(H)N -0.011123593 0.00185947 5.98214 0.00000000258016 Number of O(NH2)C(H)(H)(H) -0.068337113 0.0143977 4.74639 0.00000220975 Number of N(H)(OH)C(=O)C*C*(NH2) 0.091510803 0.0170354 5.3718 0.0000000865406 Number of N!(H)C!(H)C!(H)C!(H)(H) -0.061753381 0.0133732 4.61769 0.00000411396 Number of C(H)(H)(H)S(=O)(=O)N(H)C(=O) -0.063250586 0.0146748 4.31016 0.0000170635 Number of C*(OH)C*N(=O)(=O) -0.045054752 0.00423408 10.641 8.5492E-26 Number of C(=O)(OH)C*C*N(=O)(=O) -0.022849496 0.0104088 2.1952 0.0282577 Number of C*(H)C*C*(H)C* -0.10831147 0.0190777 5.67738 0.0000000155658 Number of N!(H)C!(H)(H)C!(H)(H)O! -0.035509974 0.0093371 3.8031 0.000146954 Number of N(H)C*C*C(H)(H)(H) -0.013424005 0.00324151 4.14129 0.0000358966 Number of P(=O)(OH)(OH)OC(H)(H)C(H)(H)(H) -0.066443078 0.0145524 4.56577 0.00000526309 Number of P(=O)(OH)(OH)OC(H)(H)(H) -0.067160882 0.0145524 4.6151 0.00000416501 Number of N(H)C(H)(H)C#N -0.025737287 0.00510803 5.03859 0.000000508858 Number of C(H)(NH2)C(H)(H)C!=C!(H) 0.028282629 0.0068955 4.10161 0.000042586 Number of N(H)C(=O)C(H)(H)S -0.080170482 0.0156433 5.1249 0.000000324801 Number of S(=O)(=O)(OH)(NH2) -0.022041995 0.00510446 4.31818 0.0000164604 Number of C(H)(H)(NH2)C(H)C(H) -0.026739061 0.00856158 3.12315 0.00181358 Number of C(H)(H)(H)C(H)OC(H) -28.503017 1.36308 20.9107 <<0.00000001 Number of C(H)(H)(H)N!C!(H)(H) 0.018793689 0.00548029 3.42933 0.000616713 Number of C*(H)C*(H)N*C* -0.078776322 0.00750123 10.5018 3.50037E-25 Number of C*(NH2)N*-0.0071472474 0.00148613 4.80931 0.00000162154 Number of C(H)(H)(H)N*C*(H)C* 0.062202591 0.0108391 5.7387 0.0000000109178 Number of N!(H)C*C*(H)N* -0.078171603 0.0161418 4.84281 0.00000137319 Number of C(=O)(OH) crossed with Number of C(=O)(OH) 0.049673662 0.00427265 11.626 2.50181E-30 Number of C(=O)(OH) crossed with Number of P(=O)(OH)(OH) 0.048140235 0.00416488 11.5586 5.24057E-30 Number of C(=O)(OH) crossed with Number of C(H)(H)(H) -0.0053316574 0.0014961 3.5637 0.000373785 Number of C(=O)(OH) crossed with Number of C*(H)C*(H)C*C(H)(H) 0.035479926 0.0162412 2.18456 0.029031 Number of C(=O)(OH) crossed with Number of C*(H)C*(H)N* 0.051608872 0.00880124 5.86382 0.00000000523753 Number of C(=O)(OH) crossed with Number of C(H)(H)N 0.05446611 0.0116799 4.66324 0.00000330742 Number of C(=O)(OH) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) 0.14827143 0.0143641 10.3224 2.10221E-24 Number of C(=O)(OH) crossed with Number of C*(H)C*(NH2)C*(H) 0.077899002 0.0150957 5.16036 0.000000269554 Number of C(=O)(OH) crossed with Number of C*(H)C*N 0.033174727 0.0077387 4.28686 0.0000189373 Partial_Charge_ 1 crossed with Number of C*(H)C*(H)C*C(H)(H) -0.039656021 0.00929997 4.2641 0.0000209561 Partial_Charge_ 1 crossed with Number of C*(H)C*(H)N* 0.2710813 0.0327727 8.27155 2.31213E-16 Partial_Charge_ 1 crossed with Number of C(H)(H)(H)C*N* 0.14674325 0.0384975 3.81176 0.000141936 Partial_Charge_ 1 crossed with Number of N+(H)(H)(H)C* -0.57869142 0.0387691 14.9266 <<0.00000001 Partial_Charge_ 1 crossed with Number of N(H)C#N 1.3216236 0.312251 4.23256 0.0000240941 Partial_Charge_ 1 crossed with Number of C(H)(H)C(=O)C(H)(H)C(H)(H)(H) -6.5323563 0.809496 8.06966 1.17088E-15 Partial_Charge_ 1 crossed with Number of C(H)(NH2)C(H)(H)C(H)(H)O(NH2) -59.799927 12.6349 4.73292 0.0000023599 Partial_Charge_ 1 crossed with Number of N!(H)C! 0.25469455 0.0833183 3.05688 0.00226456 Partial_Charge_ 1 crossed with Number of C(H)(H)(H)NC*C*(H) -2.9801843 0.514134 5.79651 0.00000000778955 Partial_Charge_ 1 crossed with Number of N(H)(NH2) -0.56989801 0.0569565 10.0058 4.64905E-23 Partial_Charge_ 1 crossed with Number of C*(H)C*C*(H)C* 0.64587384 0.119147 5.42082 0.0000000661044 Partial_Charge_ 1 crossed with Number of C(H)(H)(H)C(H)OC(H) 2387.4143 114.263 20.894 <<0.00000001 Number of C(H)(H)(H) crossed with Number of C*(H)N*(=O) -0.042171314 0.00587895 7.17328 1.00902E-12 Number of C(H)(H)(H) crossed with Number of C!(H)=C!(H)C!(H)(H) -0.11263315 0.0342827 3.28543 0.00103495 Number of C(H)(H)(H) crossed with Number of C*(H)C*N(H) -0.059842672 0.0102053 5.86388 0.00000000523563 Number of C(H)(H)(H) crossed with Number of C*(H)C*(H)C*C(H)(H)(H) 0.10940518 0.0085031 12.8665 1.58016E-36 Number of C(H)(H)(H) crossed with Number of C(H)(H)(H)C(H)C(=O)(OH) -0.079130977 0.0090717 8.72284 5.39547E-18 Number of C(H)(H)(H) crossed with Number of C*(H)N*N* -0.2433093 0.0267599 9.09233 2.17552E-19 Number of C*(H)C*(H)C*C(H)(H) crossed with Number of C*(H)C*(H)C*C(H)(H) -0.0045601041 0.00176175 2.5884 0.00970861 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*(H)C*(H)C* 0.030360196 0.004159 7.29988 4.05978E-13 Number of C*(H)C*(H)C*(H)C* crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) 2.229907 0.174972 12.7443 6.80629E-36 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*C(H)(H)(H) 0.15312985 0.0181014 8.45955 4.9399E-17 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*N(H) -0.12856755 0.00663275 19.3838 <<0.00000001 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*(H)C*C(H)(H)(H) 0.11415227 0.0212544 5.37076 0.0000000870342 Number of C*(H)C*(H)N* crossed with Number of C*(H)C*(Cl)N* -0.066454984 0.0159718 4.16076 0.0000329906 Number of C*(H)C*(H)N* crossed with Number of C*(H)C*(NH2)C*(H) 0.17277557 0.0100257 17.2333 <<0.00000001 Number of C(H)(H)(OH) crossed with Partial_Charge_ 2 -0.23198466 0.023349 9.93552 9.14268E-23 Number of C(H)(NH2) crossed with Number of C(=O)(OH)C(H)C(H)(H)(SH) -0.074734919 0.0177982 4.19902 0.0000279212 Number of C(H)(H)(H)C(H) crossed with Number of C(=O)(OH)C(H)C* 0.074493714 0.00683153 10.9044 5.67302E-27 Number of C(H)(H)(H)C*N* crossed with Number of C*(H)C*C*(H)C*(H) -0.20090729 0.0216896 9.26284 4.74729E-20 Number of C*(H)C*N=N crossed with Number of C*(H)C*(H) -0.0328006 0.00559616 5.86127 0.00000000531713 Number of C*(H)C*N=N crossed with Number of C*(H)C*C*(H)C*(H) 0.033259761 0.00728121 4.56789 0.00000521086 Number of C*(H)N*(=O) crossed with Number of C*(H)C*(H) -0.017661776 0.00171106 10.3221 2.10774E-24 Number of C*(H)N*(=O) crossed with Number of C(H)(H)(H)OC*C*(H) -0.015228692 0.00529337 2.87694 0.0040559 Number of C*(H)C*C*N*(H) crossed with Number of C*(H)C*C*N*(H) 0.03864089 0.0125309 3.08366 0.00207119 Number of N!(H)C!(H)=C!(H) crossed with Number of N!(H)C! -0.059069902 0.0134096 4.40505 0.0000111055 Number of C(H)(H)(H)C(H)C!C!(=O) crossed with Number of N!(H)C! -0.10805269 0.0202929 5.32465 0.000000111893 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) 0.0017515909 0.000447921 3.91049 0.0000950187 Number of C*(H)C*(H) crossed with Number of C(H)(H)(H)N! -0.041834958 0.0086128 4.8573 0.00000127744 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H)C*N -0.027348194 0.00928425 2.94566 0.003258 Number of C*(H)C*(H) crossed with Number of S(=O)(=O)(OH) 0.11874347 0.0584015 2.03323 0.0421545 Number of C*(H)C*N* crossed with Number of C*(H)C*(H)N*C* 0.093551993 0.0129697 7.21313 7.5879E-13 Number of C(=O)(OH)C!=C!(H) crossed with Partial_Charge_ 2 -0.61087888 0.129252 4.72625 0.00000243789 Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) 0.23731142 0.00971556 24.4259 <<0.00000001 Number of C(H)(H)(H)OC*C*(H) crossed with Number of C*(H)C*(H)C*(SH) -0.13025185 0.00893447 14.5786 <<0.00000001 Number of C(H)(H)(H)OC*C*(H) crossed with Number of C*(H)C*C*(H)C*(H) 0.099262416 0.00981241 10.116 1.59805E-23 Number of C*(H)C*(NH2)C*(OH) crossed with Partial_Charge_ 2 -3816.0488 1180.41 3.23282 0.00124464 Partial_Charge_ 2 crossed with Number of C(H)(H)(SH)C(H)(H)NC(H)(H) -0.26059556 0.0441505 5.90244 0.00000000416277 Partial_Charge_ 2 crossed with Number of C*(H)C*(SH) 1.2766095 0.405286 3.1499 0.00165614 Partial_Charge_ 2 crossed with Number of C*(H)C*(H)C*(NH2)C*(H) -5.6306801 0.82711 6.80766 0.000000000012886 Number of C*(H) crossed with Number of C*(H) -0.0024393699 0.000553758 4.40512 0.0000111019 Number of C*(H) crossed with Number of N!(H)C*C*N* -0.1387759 0.0262163 5.29349 0.000000132452 Partial_Charge_ 3 crossed with Number of C!(H)(H)C!(H)C!(H)(H) -1.1967273 0.212653 5.6276 0.0000000207063 Number of C!(H)(H)C!(=O) crossed with Number of C!(H)(H)C!(=O) -0.016956022 0.00187538 9.04139 3.41104E-19 Number of C(H)(H)(OH)C! -0.063684285 0.0116695 5.45732 0.0000000540138 Number of C*(OH)C*(Cl) -0.017594839 0.00331817 5.30257 0.000000126116 Number of P(=O)(OH)(OH)C(H)(H)C(H)(H)(NH2) 0.065550119 0.0104318 6.28367 0.000000000400504 Number of C(H)(H)(OH)S(=O)(=O) -0.070683599 0.014656 4.82283 0.00000151652 Number of C*(H)C*N(H)C(H)(H)(H) 0.061403628 0.0124435 4.93458 0.000000866094 Number of C(H)(H)(OH)C(H)C(H)(H)(H) -0.032519694 0.00733811 4.43162 0.00000983212 Number of N*(OH)C*(H)C*(H)C* -0.06100307 0.0144388 4.22493 0.0000249187 Number of C(NH2) -0.01109368 0.00424887 2.61097 0.00909252 Number of C*(H)C*C*S(=O)(=O) -0.028435938 0.0122463 2.32199 0.020328 Number of C(=O)(NH2)N(H)N(=O)(=O) -0.055053815 0.0144003 3.82309 0.000135608 Number of C(=O)(OH)C(H)(H)OC(=O) 0.062010564 0.0154366 4.01712 0.0000609775 Number of N(H)C!=N!N! -0.03780872 0.0102883 3.67492 0.000243858 Number of N!(H)C!C!-0.054627959 0.0106282 5.13992 0.000000300185 Number of C!(H)C* 0.018281931 0.00540794 3.38057 0.000736525 Number of C*(NH2)C*C(=O)C(H)(H)(H) -0.066571325 0.0182033 3.6571 0.000261335 Number of C(H)(H)(NH2)C(H)C(H)(H) -0.020245414 0.0073665 2.74831 0.00604139 Number of C!(H)(H)C!(H)(H)C!(H)C!(H) 0.029349988 0.0104804 2.80046 0.00514943 Number of C!(OH)C!(H)C(H)(OH) -0.046113186 0.0144169 3.19856 0.00140162 Number of C!(H)Sn -0.018754706 0.00480628 3.90212 0.0000983401 Number of C(H)(H)(NH2)C* -0.061893627 0.00930023 6.65506 3.59809E-11 Number of C*(OH)C*(Br) -0.022232074 0.00555477 4.00234 0.0000648845 Number of C(H)(H)(H)C(=O)C(H)(H)C(H)(H)(H) 0.048484363 0.0146664 3.30581 0.000962895 Number of C(H)(H)(H)N!C*C*(=O) 0.03031227 0.0109289 2.7736 0.00559281 Number of C(NH2)(NH2)=NO 0.030944448 0.007209 4.29248 0.0000184687 Number of N(H)C!C!(H)(H) -0.055562802 0.0143974 3.85923 0.00011716 Number of C*(H)C*(Cl)C*(Cl) -0.016249038 0.00561776 2.89244 0.00386176 Number of C(=O)(OH)C*C*(=O)C* 0.088262863 0.00788051 11.2001 2.51851E-28 Number of C!(H)(OH)C!(H)(H)C!(H)(H) 0.017266998 0.00284207 6.07549 0.0000000014624 Number of C#N(OH) -0.062037926 0.0144001 4.30815 0.0000172184 Number of C(H)(H)(H)C(H)(H)NC(H)(H) -0.02462193 0.00413715 5.95143 0.00000000310454 Number of C(=O)(OH)C!(H)C!(H)(H)N! 0.050644904 0.00879092 5.76105 0.00000000958554 Number of C*(H)N*(=O)C*O -0.041579433 0.0115836 3.58952 0.000338846 Number of C(H)(H)(NH2)C(H)(H)N 0.041905344 0.0146205 2.86621 0.00419535 Number of C(H)(H)(OH)C(H)(H)N! -0.035495769 0.0106934 3.31942 0.000917411 Number of C!(H)(OH)C!(H)(OH)C!(OH) 0.048479967 0.0144137 3.36347 0.00078346 Number of N(H)=N#N -0.05951903 0.0144061 4.13153 0.0000374423 Number of C(H)(H)(H)N=C(=S) 0.036935065 0.0144807 2.55064 0.0108227 Number of P(=O)(OH)(OH)O- 0.38287559 0.0960899 3.98456 0.0000699013 Number of C(=O)(OH)C(H)(H)N(=O)(=O) -0.030208856 0.0102668 2.94238 0.00329249 Number of C*(H)C*(OH)C*N(=O)(=O) 0.038362987 0.0110719 3.46488 0.000541063 Number of C(H)(H)(H)C(H)N(=O)(=O) -0.025598736 0.00741954 3.45018 0.000571235 Number of N(H)C(H)C(=O)N 0.014904618 0.00480155 3.10412 0.00193376 Number of C!(H)(OH)C!(H)(H)C!(H)N! -0.048170526 0.0144725 3.32843 0.000888386 Number of P(=O)(OH)(OH)O(OH) 0.037272435 0.0104338 3.57227 0.000361825 Number of N+(H)(H)(H)S(=O)(=O) -0.042714871 0.0102089 4.18407 0.0000298064 Number of C(=O)(OH)O- 0.080043197 0.0142025 5.63584 0.0000000197543 Number of C(=O)(OH)C(Br)(Br)(Br) -0.041470047 0.0144144 2.87699 0.00405517 Number of C(=O)(NH2)C!(H)C!(H)(H)O! -0.059625458 0.0163484 3.64717 0.000271573 Number of C*(OH)N*C*(H)C*(H) -0.047739822 0.0160397 2.97636 0.00295013 Number of O+(H)C(H)(H) 0.026265046 0.00833144 3.15252 0.0016414 Partial_Charge_ 2 crossed with Number of C*(NH2)C*(H)C*C(=O) 10.913406 3.12473 3.49259 0.0004882 Number of C!(OH)=N!-0.040719651 0.0112293 3.62619 0.000294458 Number of N*(H)C*(=O)C*(SH) -0.044840269 0.0144 3.1139 0.00187108 Number of C(H) 0.012013804 0.00260099 4.61893 0.00000408966 Number of C(=O)(OH)C(H)(NH2)C(=O)(OH) 0.018629324 0.00727766 2.5598 0.0105425 Number of N+(H)(H)(H)C*C* 0.047064293 0.00693709 6.78444 1.50858E-11 Number of N(H)C(=O)N(H)C(H)(H) -0.10755207 0.0127466 8.43768 5.92077E-17 Number of C(=O)(OH)CC(H)(H)(H) 0.013162561 0.00468794 2.80775 0.00503482 Number of C(H)(H)(OH)C!(H)C!(H)(H) -0.022056185 0.00770887 2.86114 0.00426273 Number of C*(H)C*N(H)C! 0.11467399 0.017412 6.58592 5.68955E-11 Number of C*(H)C*C*S! -0.063619964 0.0204678 3.1083 0.00190679 Number of N(NH2) -0.035708111 0.0102274 3.4914 0.000490372 Number of N(H)C=N(H) 0.0075457226 0.00360167 2.09506 0.0362843 Number of C(H)(H)C(H)(H)C(H)(H)C(H)(H)(NH2) 0.13525943 0.017844 7.5801 5.13851E-14 Number of C(H)(H)C(H)(H)C(H)(H) -0.27180585 0.0244902 11.0986 7.40116E-28 Number of C(NH2)C#N-0.04674482 0.0149996 3.1164 0.0018554 Number of N(H)N(H)C(H)(H)C(H)(H)(H) -0.031022258 0.0102689 3.02098 0.00254983 Number of S(=O)(OH)S(=O)(OH) -0.048616361 0.00720026 6.75202 1.87836E-11 Number of P(=O)(OH)(OH)C(H)(H)N(H) 0.025953596 0.0083014 3.12641 0.00179363 Number of N!(H)C*C*(=O) -0.028614502 0.0101991 2.80558 0.00506861 Number of N+!(H)=C!(H) -0.044041052 0.0160665 2.74117 0.00617364 Number of C(H)(H)N+* -6.2224016 0.554116 11.2294 1.84313E-28 Number of N+(H)(H)(H)C(H)C(=O)O- -0.094637379 0.0045925 20.607 <<0.00000001 Number of C(H)(H)C*N* -0.025572602 0.012194 2.09715 0.0360994 Number of C(=O)(OH)C(H)(H) 0.0051203477 0.00148327 3.45206 0.000567277 Number of C(=O)(OH)C(H)(H)C(H)(H)C(H) 0.012609968 0.0058742 2.14667 0.0319333 Number of N!(H)C!(H)(H) -0.0049860273 0.00199735 2.49632 0.0126247 Number of C(H)(H)N!C!(H) -0.048501693 0.0199086 2.43621 0.0149242 Number of C*(H)N*N*-0.03491424 0.0148484 2.35138 0.0187952 Number of C(H)#CC* 145.70184 59.7258 2.43951 0.014789 Number of S(H)(H) -0.035072118 0.0102424 3.42422 0.000628353 Number of C(H)(H)(H)C*C*(SH) -0.045870107 0.0152897 3.00007 0.00273081 Number of N+*(H)(=O) -0.039241418 0.0144755 2.71088 0.00676491 Number of Si(OH) 0.052352674 0.0154478 3.38901 0.000714343 Number of C(H)(H)(SH)C* -0.066151291 0.0149772 4.4168 0.0000105237 Number of C(=O)(OH)C(H)(OH)C(H)(OH) 0.0093310075 0.00362249 2.57586 0.0100667 Partial_Charge_ 1 crossed with Number of C*(H)C*(H)C*C(H)(H)(H) -0.11835653 0.0389194 3.04107 0.00238641 Number of C*(H)C*(I)C* -0.023243483 0.00859654 2.70382 0.0069098 Number of N!(H)=N!C! 0.040106591 0.013605 2.94792 0.00323431 Number of C(=O)(OH)C(H)(H)C(H) 0.010627641 0.00406297 2.61573 0.00896718 Number of N*(H)N*(H) -0.043406568 0.0143983 3.01471 0.00260293 Number of N(H)(OH)C(H)(H)(H) -0.041975752 0.014394 2.9162 0.00358062 Number of C(H)(H)(NH2)C(F)(F)(F) -0.045051306 0.0144055 3.12737 0.00178782 Number of S(=O)(=O)(NH2)C(F)(F)(F) -0.032146841 0.01021 3.14855 0.00166378 Number of C(H)(NH2) crossed with Number of C*(H)C*(H) -0.021888597 0.0069546 3.14736 0.00167056 Number of C(H)(H)(H)OC*N* -0.061853737 0.00774456 7.98673 2.25593E-15 Number of C!(H)(NH2) -0.028334871 0.00515613 5.49538 0.0000000436975 Number of C(H)(H)(H)C(=O)OC(H)(H) -0.024482373 0.010791 2.26879 0.0233819 Number of C(H)(H)(SH)C(=O) -0.024289057 0.00835773 2.90618 0.00369686 Number of C*(H)C*(H)N*C(H)(H)(H) 0.036445264 0.0110525 3.29747 0.000991785 Number of C(=O)(OH) crossed with Number of C*(H)C*N(H) -0.040717412 0.0119802 3.39873 0.000689571 Number of C!(H)(H)C!(H)(H)C!(H)(H)C! -0.11051762 0.0253081 4.36689 0.0000132125 Number of C(=O)(OH)C*C*(H) 0.0056628124 0.000946606 5.98223 0.00000000257874 Number of C(H)(NH2)C(H)(H)O -0.059679713 0.0208269 2.86551 0.00420457 Number of C(H)(H)(OH)C(H)(H)(Cl) 0.035990991 0.0145305 2.47692 0.0133298 Number of C(H)(H)(H)C!O!C!(H)(H) -0.041569017 0.0146501 2.83746 0.00459089 Number of C!(H)(OH)C!(H)=C!(H)C!(H) 0.051624969 0.0156237 3.30426 0.000968194 Number of C(H)(H)OC(H)(H)N! -0.040989816 0.0177373 2.31094 0.0209319 Number of C*(H)C*(NH2)C*(OH) 15.952913 5.01808 3.17909 0.0014988 Number of C(H)(H)N!-0.044109233 0.0157127 2.80723 0.00504292 Number of C(H)(H)(H)NC*C* -0.10062128 0.0161972 6.21227 0.000000000627331 Number of C!(H)(H)S!C!(H)(H) -0.045843985 0.0146964 3.11939 0.00183673 Number of C(H)(H)(H)C(H)NC(H) -0.0083047766 0.00265783 3.12465 0.00180437 Number of N(H)C(H)(H)C(F)(F)(F) -0.040057119 0.0144054 2.78071 0.00547224 Number of Te(=O)(OH)(OH) -0.043775506 0.00720433 6.07628 0.00000000145537 Number of C(H)(H)CC(H)(H) 0.0061901463 0.00294442 2.10233 0.0356422 Number of N(H)OC(H)(H)(H) 0.11101678 0.0193743 5.7301 0.0000000114769 Number of C(H)(H)C!C*C*(H) 0.014315634 0.00504645 2.83677 0.00460072 Number of N!(H)C!C(H)(H)C(H) 0.026685443 0.00851135 3.13528 0.00174055 Number of N!(H)C!(H)C(H)(H) 0.026957095 0.00907409 2.97078 0.00300404 Number of N!(H)C!=N! 0.018255046 0.00704031 2.59293 0.00958185 Number of Te(OH)(OH)(OH)(OH)(OH)(OH) -0.016637135 0.00720047 2.31056 0.020953 Number of C*(H)C*(H)N* crossed with Number of C(H)(H)(H)C*C*C*(H) -0.080505937 0.0166626 4.83154 0.0000014523 Number of C(H)(H)(H)C(H)(OH) 0.0226877 0.00461357 4.9176 0.000000943743 Number of C*(H)C*(I)C*(OH) -0.025877479 0.00726433 3.56227 0.000375816 Number of C*(OH)C*(H)C*N* -0.055293448 0.0153641 3.59887 0.000326964 Number of C(=O)(OH) crossed with Number of C(=O)(OH) crossed with Number of C(=O)(OH) -0.0071751485 0.00108363 6.6214 4.49987E-11 Number of C(=O)(OH) crossed with Number of C*(H)C*(H)C*C(H)(H) crossed with Number of C*(H)C*(H)C*C(H)(H) -0.023508335 0.0103004 2.28227 0.0225727 Number of C(=O)(OH) crossed with Partial_Charge_ 3 crossed with Number of C!(H)(H)C!(H)C!(H)(H) 1.7244961 0.570695 3.02175 0.00254341 Number of C(=O)(OH) crossed with Number of N+(H)(H)(H)C(H)C(=O)O- 0.052828863 0.01602 3.29769 0.000991027 Partial_Charge_ 1 crossed with Number of C*(OH)C*(H) -0.16300066 0.0500186 3.2588 0.00113662 Partial_Charge_ 1 crossed with Number of C(H)(H)(H)C(H)(H)NC#N -947.23016 340.11 2.78507 0.00539942 Partial_Charge_ 1 crossed with Partial_Charge_ 2 0.054195561 0.00688253 7.87436 5.43151E-15 Partial_Charge_ 1 crossed with Number of P(=O)(OH)(OH)OC(H)(H)C(H)(OH) 17.298819 6.24812 2.76864 0.00567824 Partial_Charge_ 1 crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) -1.8977902 0.101724 18.6562 <<0.00000001 Partial_Charge_ 1 crossed with Number of P(=O)(OH)(OH)O- -3.7289023 1.0097 3.69308 0.000227181 Partial_Charge_ 1 crossed with Number of C(=O)(OH)O- 0.097433902 0.0207222 4.70192 0.00000274385 Partial_Charge_ 1 crossed with Number of C(H)(H)C(H)(H)C(H)(H) 1.8248419 0.161761 11.2811 1.05994E-28 Number of C(H)(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) -0.07904271 0.0034442 22.9495 <<0.00000001 Number of C(H)(H)(H) crossed with Number of N(H)C(H)(H)C(H)(H)C(H)(H) 0.022342671 0.0100354 2.22639 0.0260936 Number of C(H)(H)(H) crossed with Number of C(H)(H)C(H)(H)C(H)(H)C(H)(H)(NH2) -0.16937171 0.015397 11.0003 2.0827E-27 Number of C(H)(H)(H) crossed with Number of C(H)(H)C(H)(H)C(H)(H) 0.13210472 0.0112286 11.765 5.37368E-31 Number of C(H)(H)(H) crossed with Number of C(H)(H)C*N* -2.2662718 0.172961 13.1028 9.07217E-38 Number of C(H)(H)(H) crossed with Number of C!(H)(H)C!(H)(H)C!(H)(H)C! 0.093156517 0.027253 3.41821 0.000642323 Number of C*(OH)C*(H) crossed with Number of C*(H)N* -0.02172365 0.00750307 2.8953 0.0038269 Number of C*(H)C*(H)C*(H)C* crossed with Partial_Charge_ 3 -0.52803421 0.143962 3.66787 0.00025064 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) -0.0032641762 0.000391295 8.34198 1.3017E-16 Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H) crossed with Number of C*(H) 0.0034702963 0.00109044 3.18246 0.00148154 Number of C*(H)C*(H)N* crossed with Number of C*(H)N* 0.01070112 0.00341987 3.1291 0.00177739 Number of C*(H)C*(H)N* crossed with Number of C*(H)C*N* 0.021191763 0.00496587 4.26748 0.0000206438 Number of C*(H)C*(H)N* crossed with Number of C*(H)C*(=O)C*(H) 0.015588624 0.00446551 3.49089 0.000491301 Number of C*(H)C*(H)N* crossed with Number of C*(NH2)C*(H)N* -0.061227947 0.0139919 4.37595 0.00001268 Number of C*(H)N* crossed with Number of C*(H)C*(H) crossed with Number of C*(H) -0.0028780908 0.000858383 3.35292 0.000813762 Number of C(H)(H)(OH) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) -0.0016093879 0.000712112 2.26002 0.0239215 Number of C(H)(H)C(H)(H)(OH) crossed with Partial_Charge_ 3 1.3294333 0.558544 2.38018 0.0173927 Number of C!(H)(H)C!(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) -0.039530102 0.00748007 5.28472 0.000000138871 Number of C!(H)(H)C!(H)(H) crossed with Number of C(H)(H)C(H)(H)C(H)(H) 0.029803701 0.0118238 2.52064 0.0117873 Number of C!(H)(H)C!(H)(H) crossed with Number of N!(H)C!(H)(H) -0.0036807072 0.00152944 2.40657 0.0161886 Number of C(H)(H)(H)C(H)C(H)(H)(H) crossed with Number of C(H)(H)(H)C(H)C(H)(H)(H) 0.0055722436 0.00176849 3.15084 0.00165083 Number of C(H)(H)N crossed with Partial_Charge_ 2 -0.30871671 0.14923 2.06873 0.0386926 Number of C*(H)C*C*N*(H) crossed with Number of C*(OH)C*C*C*(H) -0.041930124 0.017807 2.3547 0.0186287 Number of C(H)#C crossed with Partial_Charge_ 2 11999.558 4919.74 2.43906 0.0148074 Number of C(=S)(NH2)(NH2) crossed with Partial_Charge_ 2 10296.996 4105.65 2.50801 0.012216 Number of C*(H)C*N* crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) -0.0019632145 0.000489281 4.01245 0.0000621869 Number of C(H)(H)C(H)(H)O crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) 0.18862431 0.0216665 8.7058 6.23874E-18 Partial_Charge_ 2 crossed with Partial_Charge_ 2 crossed with Number of C*(H)C*(H)C*(NH2)C*(H) -41.166603 14.1424 2.91086 0.00364212 Partial_Charge_ 2 crossed with Number of C(H)(H)C(H)(H)C(H)(H)C(H)(H)(NH2) -3.480891 0.290297 11.9908 4.27546E-32 Partial_Charge_ 2 crossed with Number of P(=O)(OH)(OH)C(H)(H)C(H)(H)C(H)(H) -0.15738142 0.0628628 2.50357 0.0123698 Number of C*(H)C*OC(H)(H)(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) 0.0024456184 0.000859015 2.847 0.00445598 Partial_Charge_ 3 crossed with Number of C(H)(H)(NH2)C(=O) 0.28118524 0.11915 2.35993 0.0183689 Partial_Charge_ 3 crossed with Number of C!(H)(OH)C!(H)(OH)C!(H)C(H)(H) 1.7681769 0.750513 2.35596 0.0185661 Partial_Charge_ 3 crossed with Number of C*(H)C*(H) crossed with Number of S(=O)(=O)(OH) -7.9761562 2.97645 2.67976 0.00742486 Partial_Charge_ 3 crossed with Partial_Charge_ 2 crossed with Number of C*(H)C*(SH) -134.60747 57.768 2.33014 0.0198927 Partial_Charge_ 3 crossed with Number of C*(OH)C*(Br) 0.27015534 0.124776 2.16512 0.03049 Partial_Charge_ 3 crossed with Number of C(H)(H)C(H)(H)C(H)(H) -1.5458151 0.138781 11.1385 4.85056E-28 Partial_Charge_ 3 crossed with Number of C!(H)(H)S!C!(H)(H) 1.7051239 0.787406 2.16549 0.0304615 Number of C*(H)C*(H)N*C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) -0.0012784927 0.00060406 2.1165 0.0344193 Number of C(H)(H)(H)C(H)C! crossed with Number of C(H)(H)(H)C(H)C! -0.045060996 0.0176906 2.54717 0.0109304 Number of C!(H)(H)C!(H)(H)C!(H)(H)C!(H)(H) crossed with Partial_Charge_ 3 crossed with Number of C!(H)(H)C!(H)C!(H)(H) 2.5347495 0.938968 2.69951 0.00699966 Number of C!(H)(H)C!(H)(H)N! crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) 0.011924505 0.00517859 2.30265 0.0213953 Number of C*(H)C*(NH2)C* crossed with Number of C*(NH2)N* 0.044442255 0.0204412 2.17415 0.0298045 Number of C*(H)C*(H)C*(NH2)C*(H) crossed with Number of C(H)(H)(H)C(H)(H)NC(H)(H) 0.044465348 0.00792863 5.6082 0.0000000231286 Number of C(=O)(OH)C(H)(H)C(H)(H) crossed with Number of C(=O)(OH) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) -0.14813659 0.0157501 9.40547 1.30309E-20 Number of C(H)(H)(H)N crossed with Number of C(H)(H)(OH) crossed with Partial_Charge_ 2 0.97244102 0.450273 2.15967 0.0309105 Number of C(H)(H)(H) crossed with Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) 0.012701205 0.00124234 10.2236 5.57402E-24 Number of C(H)(H)(H) crossed with Number of C*(H)C*(H)C*(H)C* crossed with Number of C*(H)C*(H)C*C(H) -0.11437752 0.0182907 6.25333 0.000000000484912 Number of C(H)(H)(H) crossed with Number of C*(H)C*N(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) -0.043855138 0.0185714 2.36143 0.0182948 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) 0.00027612125 0.0000272169 10.1452 1.20192E-23 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H) crossed with Number of C*(H) -0.000395431530.000105085 3.76297 0.000172489 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H)C*C(H)(OH) -0.0018240423 0.000340744 5.35312 0.0000000958346 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of N(H)C(=O)N(H)C(H)(H) 0.021742631 0.00475887 4.56886 0.00000518696 Number of C*(H)C*(H) crossed with Number of C*(H)C*(H) crossed with Number of C*(H)C*(H)C*C(H) -0.0022707861 0.000316762 7.16875 1.04212E-12 Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H)C(H)(H) crossed with Number of N(H)C(H)(H)C(H)(H)C(H)(H) 0.021638716 0.00577358 3.74788 0.000183124 Partial_Charge_ 2 crossed with Number of C*(H)C*(H)C*(NH2)C*(H) crossed with Partial_Charge_ 2 crossed with Number of C*(H)C*(H)C*(NH2)C*(H) 109.7264 20.5317 5.34425 0.000000100586 Number of C*(H) crossed with Number of C*(H) crossed with Number of C*(H)C*(H)C*C* -0.0025950619 0.000691652 3.75198 0.000180179 Number of C!(H)(H)C!(=O) crossed with Number of C!(H)(H)C!(=O) crossed with Number of N!(H)C!(H)(H) 0.069925837 0.0145677 4.80005 0.00000169749 Number of C(NH2) crossed with Number of C(H)(H)C(H)(H)C(H)(H) -0.070038617 0.0182681 3.83393 0.000129806 Number of C(H)(H)(H)C(H)(H)NC(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)NC(H)(H) 0.0043915161 0.000948939 4.62782 0.00000391973 Number of C*(OH)C*(H)C*(H)C*(H) crossed with Number of C*(OH)C*(H)C*(NH2) -0.065959141 0.0144209 4.57385 0.0000050661 ------------------------------------------------------------------ note: response variable: log10_of_pkA Printout of response values, predicted values and residuals: observed predicted residual abscisic acid 1.4752179 1.4528687 0.022349175 acematacin 1.4409218 1.4409218 -1.3820056E-12 acetaldehyde 1.5862588 1.5862588 -1.1435297E-13 acetamide 1.6031531 1.6031531 1.110223E-14 Acetaminophen 1.5428355 1.535622 0.0072135031 acetaminophen 1.5363162 1.5348152 0.0015009207 acetamiprid 1.4099468 1.4037426 0.0062042014 Acetanilide 1.4084233 1.4095109 -0.0010875301 acetanilide 1.406554 1.4088006 -0.002246575 Acetanilide (2nd entry) 1.406554 1.4095109 -0.0029568688 acetazolamide 1.5078667 1.4921832 0.015683584 acetic acid 1.4736447 1.4528636 0.020781135 acetoacetanilide 1.5524347 1.5524347 9.4146912E-14 acetoacetic acid 1.4560745 1.4566154 -0.00054087059 acetoacetic acid 1.4560745 1.4565932 -0.00051857106 Acetohydroxamic acid 1.5365686 1.5321959 0.0043727243 Acetominophen 1.5428355 1.535622 0.0072135031 acetone 1.6919723 1.6919723 9.0372154E-14 acetonitrile 1.698977 1.698977 -6.8833828E-15 acetophenone 1.6679273 1.6620635 0.0058637764 Acetophenone oxime 1.5620645 1.5527868 0.0092775943 acetopyruvic acid 1.4410791 1.450461 -0.0093819201 Acetoxime 1.5613496 1.5727829 -0.011433241 Acetylacetone 1.5314893 1.5478849 -0.016395625 N-Acetylaspartic acid 1.4493674 1.4541579 -0.004790544 4-Acetylbenzenethiol 1.481884 1.5033594 -0.021475375 N-acetylcysteine 1.5380809 1.5345118 0.0035691331 acetylene 1.698977 1.6945901 0.0043868902 acetylenedicarboxylic acid 1.4270121 1.4362553 -0.0092432657 N-acetylmethionine 1.4358573 1.4512804 -0.015423123 2-acetylpyridine 1.4429625 1.4429625 -3.0730973E-13 3-acetylpyridine 1.4499534 1.4628931 -0.012939691 4-acetylpyridine 1.4562265 1.4640456 -0.0078192437 aconitic acid 1.4440575 1.4301707 0.013886849 Acridine 1.4835988 1.4758744 0.007724422 acridine 1.4857329 1.4758753 0.0098576676 acrylic acid 1.4662122 1.4641989 0.0020131855 actenosporin 1.5044819 1.5208774 -0.016395437 acyclovir 1.435698 1.435698 1.0214052E-13 adenine 1.5415894 1.5441034 -0.0025140904 Adenylic acid 1.4594047 1.4439611 0.015443578 adipic acid 1.4689498 1.46434 0.0046098339 ADP 1.4313768 1.431977 -0.00060020119 Alanine 1.4369702 1.452453 -0.015482789 B-Alanine 1.4568336 1.4524841 0.004349479 Beta-alanine 1.4563783 1.4579167 -0.0015384451 Beta-alanine ester 1.5331466 1.5331466 1.7563728E-13 L-Alanine 1.4368113 1.4524442 -0.015632831 Alanylalanine 1.4490278 1.4630972 -0.01406941 Alanylalanylalanine 1.4531778 1.4637054 -0.010527635 Alanylalanylalanylalanine 1.4536364 1.4472537 0.006382802 Alanyllysylalanine 1.4494909 1.4471973 0.0022935588 Alanyllysylalanylalanine 1.4560745 1.4477059 0.0083686225 Alanyllysylalanylalanylalani1.4553142 1.4476331 0.0076809721 alclofenac 1.469834 1.4686096 0.001224324 aldioxa 1.524796 1.5203539 0.0044421027 alectinib 1.505839 1.5080466 -0.0022076641 alendronic acid 1.4428059 1.4428059 -1.9984014E-15 allobarbital 1.5154872 1.5177498 -0.0022625693 D-Alloenduracididine 1.4393455 1.4364452 0.0029002905 L-4-allohydroxyproline 1.4300882 1.4183505 0.011737638 allopurinol 1.5465527 1.5485609 -0.0020082172 D-Allothreonine 1.4331425 1.4322588 0.00088358956 alloxan 1.5001103 1.5260763 -0.025966048 allyl alcohol 1.6074637 1.6075709 -0.00010720459 Allylamine 1.5377034 1.5337589 0.0039445129 allylamine 1.5403396 1.5337589 0.0065807318 Allylamine (2nd entry) 1.5402144 1.5337589 0.0064555597 Allyldimethylamine 1.5286701 1.5297396 -0.0010695802 N-allylmethylamine 1.5454408 1.5334872 0.011953706 alphaprodine 1.5245365 1.5089781 0.015558355 aluminum sulfate 1.4540946 1.4584864 -0.0043917918 Aluminum trihydroxide 1.5587183 1.5269096 0.031808645 ambrisentan 1.4624101 1.4557793 0.0066308258 ametryn 1.4639051 1.4617552 0.0021498746 amicetin 1.5490133 1.53211 0.016903177 amidephrine 1.5327647 1.5304611 0.0023036448 amidosulfuron 1.4560745 1.4560745 -1.4588331E-13 amiloride 1.5276403 1.5101228 0.017517587 aminacrine 1.5434573 1.5409431 0.0025140904 a-Aminoacetic acid 1.4372241 1.4529023 -0.015678119 Aminoacetonitrile 1.4814543 1.4818362 -0.00038195509 aminoacetonitrile 1.4820272 1.4818362 0.00019097755 2-aminoacetonitrile 1.4820272 1.4818362 0.00019097755 2'-aminoacetophenone 1.434901 1.434901 5.595524E-14 3'-aminoacetophenone 1.4557705 1.4557705 4.8183679E-14 4'-aminoacetophenone 1.4432757 1.4343302 0.0089454828 2-aminoacridine 1.5185246 1.5235944 -0.0050697592 3-aminoacridine 1.5185246 1.521997 -0.0034723766 4-aminoacridine 1.4677681 1.4673541 0.00041393063 9-aminoacridine 1.5434573 1.5540031 -0.01054585 a-Aminoadipic acid 1.4336228 1.440539 -0.0069162045 B-Aminoalanine 1.4188117 1.4358449 -0.01703318 p-aminoazobenzene 1.4443698 1.4689219 -0.024552131 2-aminobenzohydroxamic acid 1.5336553 1.5336553 1.4788171E-13 4-Aminobenzohydroxamic acid 1.5353044 1.527914 0.007390359 2-aminobenzoic acid 1.4336228 1.4574209 -0.023798084 3-aminobenzoic acid 1.4740824 1.4740824 -2.8865799E-15 3-aminobenzoic acid 1.4482549 1.4630917 -0.014836822 4-aminobenzoic acid 1.4759734 1.4677849 0.0081884498 p-aminobenzoic acid (PABA) 1.4374462 1.4678897 -0.030443406 3-aminobenzonitrile 1.4432443 1.454002 -0.010757639 4-aminobenzonitrile 1.4271584 1.4272066 -0.000048334758 a-Amino-B-hydroxybutyric aci1.4413936 1.4322613 0.0091322325 a-Amino-B-hydroxyphenylpropi1.4345819 1.434603 -0.000021091586 a-Amino-B-hydroxypropionic a1.4347415 1.439064 -0.0043225694 a-Amino-B-(2-iminoimidazolid1.4393455 1.4317091 0.0076364088 a-Amino-B-3-Indolepropionic 1.5102878 1.4604541 0.04983364 a-Amino-B-methyl-valeric aci1.4372877 1.437235 0.000052620206 2-amino-1-butanol 1.5380809 1.5400779 -0.0019969479 N-(4-Aminobutyl)-3-aminoprop1.4502616 1.4646168 -0.014355153 2-aminobutyric acid 1.4401344 1.4356437 0.0044907508 alpha-Aminobutyric acid 1.4360164 1.4076297 0.028386755 g-aminobutyric acid (GABA) 1.463097 1.4670928 -0.0039958414 g-Aminobutyrine 1.4289573 1.4318995 -0.0029421856 6-aminocaproic acid 1.4688022 1.4660991 0.002703079 N-e-(2-Amino-2-carboxyethyl)1.4345819 1.4330736 0.0015081899 2-Amino-2-cyanopropane 1.4814543 1.4814543 -2.9691805E-12 1-Aminocyclopropane-1-carbox1.4429625 1.4372878 0.0056747175 aminocyclopyrachlor 1.4720366 1.4630406 0.0089959288 Amino-d-guanidinovaleric aci1.43522 1.4305871 0.0046329587 Amino dihydrogen phosphate 1.4440575 1.4308642 0.013193234 a-Amino-(2,5-dihydro-5-methy1.4377635 1.4348971 0.0028663091 2-Amino-4,5-dimethylphenol h1.5490133 1.549602 -0.00058883056 2-Aminoethanesulfonic acid 1.3927112 1.4028938 -0.010182532 aminoethyl ethanolamine 1.5080017 1.5467534 -0.0387518 2-Aminoethylphosphonic acid 1.4969409 1.4963696 0.00057128287 a-Amino-g-[2-(4-carboxy)-thi1.4578942 1.4578942 -7.9753981E-12 a-Amino-g-hydroxybutyric aci1.4426492 1.4526204 -0.0099711455 a-Aminoglutaramic acid 1.4341025 1.4322652 0.0018374271 a-Aminoglutaric acid 1.4344221 1.4381249 -0.0037027872 a-Amino-g-N-acetylaminobutyr1.4690973 1.4514191 0.017678188 p-aminohippuric acid 1.4598569 1.4570696 0.0027871539 2-Amino-5-hydroxy-4-oxopenta1.4313768 1.4391304 -0.0077536078 O-(2-Amino-3-hydroxypropyl)-1.5078667 1.497973 0.0098938597 2-aminoisobutyric acid 1.4371289 1.441568 -0.004439075 a-Aminoisobutyric acid 1.4371289 1.4416388 -0.0045099012 a-Aminoisocaproic acid 1.4369384 1.4284755 0.0084629534 a-Aminoisovaleric acid 1.4369384 1.4380836 -0.0011451929 a-Amino-3-keto-5-isoxazolidi1.4913731 1.485328 0.0060450993 a-Amino-3-keto-4-isoxazoline1.4785782 1.4848734 -0.0062951948 aminomalonic acid 1.4521056 1.4521056 -5.3428151E-11 aminomethyl propanediol 1.52894 1.5484684 -0.019528402 2-amino-2-methyl-1-propanol 1.5464786 1.5464194 0.00005922703 a-Amino(O-guanidyl)-g-hydrox1.4393455 1.4373527 0.0019928266 aminophenazone 1.477133 1.4764956 0.00063729967 2-Aminophenol 1.5404648 1.5404648 2.5070168E-11 3-Aminophenol 1.542462 1.5338744 0.008587678 4-Aminophenol 1.5477847 1.5352596 0.01252511 2-Aminophenol hydrochloride 1.543954 1.5433651 0.00058883027 m-aminophenol 1.4679159 1.4679159 4.5963233E-13 o-aminophenol 1.4748106 1.4748106 2.642131E-11 p-aminophenol 1.4840266 1.4795703 0.0044562817 2-amino-3-phosphonopropionic1.4345819 1.4026881 0.031893689 3-aminopropionitrile 1.5145586 1.5337207 -0.019162189 2-Aminopryidine 1-oxide 1.4420218 1.4420245 -0.0000026558887 2-aminopyridine 1.5032568 1.4986994 0.0045574256 3-aminopyridine 1.4917932 1.5061827 -0.014389554 4-aminopyridine 1.5336553 1.5288588 0.0047965166 3-Aminopyridine 1-oxide 1.4227673 1.4167752 0.0059920601 4-Aminopyridine 1-oxide 1.4577428 1.4577428 1.6209256E-13 aminopyrine 1.477133 1.4765106 0.00062233431 p-aminosalicylic acid 1.4321803 1.4567418 -0.024561593 a-Aminosuccinamic acid 1.529184 1.529184 -1.3766766E-14 a-Aminosuccinic acid 1.4315376 1.4328098 -0.0012721784 2-aminotetralin 1.5432086 1.5357759 0.0074327081 2-aminothiazole 1.4823134 1.4922458 -0.0099324901 amisulpride 1.5361898 1.5345792 0.0016106371 amitraz 1.4653949 1.4653949 3.3861802E-13 amitriptyline 1.5365686 1.5505645 -0.013995888 amitrole 1.4653949 1.491405 -0.026010063 ammonia 1.7993461 1.7993461 -1.2878587E-14 ammonia 1.7993461 1.7993461 -1.2878587E-14 2-Ammoniumbenzoic acid 1.4211235 1.4530793 -0.031955849 4-Ammoniumbenzoic acid 1.4537892 1.4598889 -0.0060996688 ammonium bromide 1.477133 1.513445 -0.036312003 Ammoniumbutyl Phosphonate 1.4401344 1.4405559 -0.00042152594 Ammonium chloride 1.5365686 1.5144851 0.022083543 Ammoniumethyl phosphonate 1.4385551 1.4293518 0.0092033036 Ammonium hydroxide 1.4910928 1.5159696 -0.024876904 Ammonium ion 1.534544 1.5147697 0.019774383 2-ammoniumnapthene 1.4647996 1.4583791 0.0064204438 Ammoniumpentyl phosphonate 1.4409218 1.444465 -0.003543207 ammonium sulfamate 1.4913731 1.514666 -0.023292879 amobarbital 1.5164138 1.5323846 -0.015970793 amphetamine 1.5428355 1.550787 -0.0079514524 n-amylamine 1.5518256 1.5608836 -0.0090579623 anabasine 1.5563123 1.5326935 0.023618806 Aniline 1.4710101 1.4780957 -0.0070856423 Aniline 1.475683 1.4780998 -0.0024168948 aniline 1.4713036 1.4780998 -0.0067962063 Aniline (2nd entry) 1.471597 1.4780957 -0.006498774 Aniline (3rd entry) 1.4718901 1.4780957 -0.006205637 p-anisic acid 1.4693921 1.4687572 0.00063486339 anisole acid conjugate 1.266956 1.266956 3.5083048E-14 Anserine 1.4417078 1.4497447 -0.0080368919 anserine 1.4415507 1.4496996 -0.0081489244 anthracene-1-carboxylic acid1.4577428 1.4549187 0.0028240974 anthracene-9-carboxylic acid1.4571369 1.4434528 0.013684102 Anthranilic acid 1.4768434 1.4574243 0.019419132 anthranilic acid 1.4336228 1.4222926 0.011330164 anthraquinone 1.5105559 1.5244758 -0.013919899 anticapsin 1.4668796 1.4712584 -0.0043788087 antipyrine 1.4216173 1.4216173 1.3899992E-13 apomorphine 1.5304662 1.5261302 0.0043359674 apramycin 1.5250553 1.524727 0.00032826624 aprobarbital 1.5183929 1.5083108 0.010082168 N-a-(1-Carboxyethyl)-arginin1.4209588 1.4248139 -0.0038550955 arecoline 1.507327 1.5276873 -0.020360369 Arginine 1.4316983 1.4486754 -0.016977031 arginine 1.43522 1.4305871 0.0046329587 Arginine Phosphate 1.4440575 1.4399801 0.0040773558 Arginine (Ref. 6) 1.4341025 1.4486754 -0.014572809 arsenamide 1.4624101 1.4411258 0.021284401 Arsenic acid 1.434901 1.434901 -7.9936058E-15 Arsenic trihydroxide 1.5342903 1.526404 0.0078862272 ascorbic acid [vitamin C] 1.4727683 1.4727683 -3.4461323E-13 Asparagine 1.4316983 1.4318314 -0.00013301572 asparagine 1.4316983 1.4259135 0.005784933 Aspartic acid 1.432822 1.4204816 0.012340386 aspartic acid 1.4315376 1.4208061 0.010731611 Aspartylhistidine 1.4474807 1.4513938 -0.0039131339 Aspirin 1.4548572 1.4410461 0.01381104 aspirin 1.4547048 1.4412012 0.013503609 Atenolol 1.5340364 1.5273101 0.0067262836 atenolol 1.5390862 1.5275584 0.0115278 ATP 1.4471706 1.4727004 -0.025529724 atrazine 1.4265244 1.4200621 0.006462371 atrolactic acid 1.4553142 1.4375651 0.017748969 Atropine 1.5369473 1.5384101 -0.0014628312 atropine 1.5369473 1.5379931 -0.0010457741 axitinib 1.474228 1.502558 -0.0283299 Azaserine 1.525703 1.5256517 0.000051318257 azaserine 1.525703 1.5078285 0.017874589 azathioprine 1.5168104 1.5168666 -0.000056128232 6-azauridine 1.5001103 1.5198832 -0.019772829 azelaic acid 1.4705694 1.4648356 0.0057336935 azepane 1.5571558 1.5533235 0.0038323887 azetidine 1.5597967 1.5585479 0.001248779 2-Azidoacetic acid 1.4476357 1.439612 0.0080235973 azilsartan medoxomil 1.4927717 1.4927717 -7.4606987E-14 azimsulfuron 1.4563783 1.4541513 0.0022270181 aziridine 1.5190507 1.5250632 -0.0060125035 azithromycin 1.5281554 1.5215681 0.0065873913 azobenzene 1.3434246 1.337767 0.0056575579 azocyclotin 1.4823134 1.4823134 -3.7747583E-15 barbital 1.5203631 1.5085764 0.011786767 barbituric acid 1.4630088 1.4563781 0.0066305795 B,B'-Dithiodi-(a-aminopropio1.4149868 1.4150537 -0.000066883425 benazolin 1.4477905 1.4402106 0.0075800074 bensulfuron-methyl 1.4800186 1.4692888 0.010729766 bentazone 1.4540946 1.4503547 0.0037399062 benzanilide 1.4193081 1.4193081 8.3044682E-14 Benzene 1.832514 1.8130578 0.019456273 Benzenesulfinic acid 1.4329823 1.441017 -0.0080347126 Benzenesulfinic acid (ref.721.4287956 1.441017 -0.012221366 benzene sulfonic acid 1.4401975 1.4401975 -9.4969366E-11 Benzenethiol 1.4998356 1.4935335 0.0063021295 benzidine 1.472183 1.4609205 0.011262558 benzilic acid 1.4479454 1.4371978 0.010747661 benzocaine 1.4394718 1.4594623 -0.01999047 benzo[f]quinoline 1.4655436 1.4492872 0.016256411 Benzohydroxamic acid 1.5299538 1.5289168 0.0010370075 Benzoic acid 1.4653949 1.4654973 -0.00010230457 benzoic acid 1.4652462 1.4654922 -0.00024613782 benzophenone oxime 1.5599163 1.5593301 0.00058625918 Benzoquinoline 1.4778562 1.4595518 0.018304421 1,2,3-benzotriazole 1.5233667 1.5370765 -0.013709701 N-Benzoylpiperazine 1.5156196 1.506647 0.0089727361 benzpiperylon 1.5014812 1.5275899 -0.026108742 Benzyl alcohol 1.6068199 1.6067674 0.000052449563 benzyl alcohol 1.6063901 1.6067621 -0.00037192347 Benzylamine 1.5358106 1.5358951 -0.000084605832 benzylamine 1.5356841 1.535894 -0.00021002071 Benzylamine (2nd entry) 1.5361898 1.5358951 0.00029462654 Benzylmethylamine 1.5388352 1.539345 -0.00050980586 N-Benzylmethylamine 1.5400892 1.539345 0.00074426463 4-Benzyloxypyridine 1-oxide 1.4312159 1.4113473 0.019868597 1-Benzyloxypyrid-2-one 1.367371 1.364319 0.0030520896 1-Benzyloxypyrid-4-one 1.4406071 1.432099 0.0085080368 benzylpenicillinic acid 1.4431192 1.4525102 -0.0093911514 Benzylphenone oxime 1.5599163 1.5593319 0.00058440032 Benzylphosphonate 1.4361756 1.429821 0.0063545308 2-Benzylpyrroline 1.5062454 1.4934416 0.012803792 (Benzylthio)acetic acid 1.4583479 1.4664202 -0.0080723176 Betaine 1.4287956 1.4533472 -0.024551632 BHT 1.5709025 1.5716349 -0.00073235377 bicine 1.5231063 1.4654561 0.057650238 Bicyclo[2.2.2]octane-1-carbo1.501618 1.4921284 0.0094895894 p-biphenylamine 1.4676201 1.4588301 0.008789991 2,2'-bipyridine 1.467324 1.4660817 0.0012422809 bithionol 1.4745195 1.4871005 -0.01258105 blasticidin-S 1.4377635 1.4409176 -0.0031541889 Boric acid 1.5344172 1.5252857 0.0091314744 boric acid 1.534544 1.525285 0.0092590507 bromadiolone 1.4630088 1.4734374 -0.010428708 Bromoacetic acid 1.4449937 1.4522467 -0.0072529498 bromoacetic acid 1.4454612 1.4522499 -0.0067887963 bromoacetone 1.6138504 1.6138504 1.4233059E-13 3-bromoaniline 1.4560745 1.4533973 0.0026772756 4-bromoaniline 1.4603086 1.451895 0.0084134974 4-Bromobenoic acid 1.4624101 1.4579952 0.0044149109 4-Bromobenzenesulfinic acid 1.4296039 1.4215986 0.0080053518 2-Bromobenzoic acid 1.4448378 1.4523069 -0.0074689775 2-bromobenzoic acid 1.4453053 1.452302 -0.0069966312 3-Bromobenzoic acid 1.4595555 1.4576436 0.0019118445 4-bromo-Bicyclo[2.2.2]octane1.4924923 1.5011451 -0.0086527392 2-Bromobutyric acid 1.446705 1.4522642 -0.0055590933 Bromoethyl Phosphonate 1.4353794 1.4301978 0.0051816357 bromofumaric acid 1.4226031 1.4357474 -0.013144208 bromomaleic acid 1.422439 1.4357474 -0.013308366 2-Bromo-5-methylphenyl Phosp1.4283099 1.4329917 -0.0046818373 Bromomethyl Phosphonate 1.4173191 1.4305153 -0.013196247 2-Bromophenol 1.524017 1.5204619 0.0035550776 2-bromophenol 1.5244067 1.5204705 0.0039361343 3-Bromophenol 1.532892 1.5268098 0.006082267 4-Bromophenol 1.5358106 1.5269353 0.0088752424 4-bromophenol 1.5336553 1.526925 0.0067303125 bromophenoxim 1.4837414 1.4782209 0.0055204714 2-Bromophenylphosphonic acid1.4255475 1.4246469 0.00090060738 bromothymol blue 1.506516 1.4955812 0.010934856 3-Bromotropolone 1.5044819 1.5223936 -0.017911742 bromoxynil 1.4603086 1.4825441 -0.022235561 bromperidol 1.5269955 1.5218198 0.0051756934 brucine 1.5221939 1.5101769 0.01201695 bupivacaine 1.520101 1.5344217 -0.014320696 buprenorphine 1.5225852 1.5365039 -0.013918705 1,3-butanediol 1.6031531 1.5984674 0.0046858001 1,4-butanediol 1.596606 1.5951257 0.0014802763 2,3-butanediol 1.6009817 1.5827814 0.01820023 1-butanol 1.6138504 1.6098019 0.0040484508 2-butanol 1.6294179 1.6294179 -5.8397731E-14 2-butanone 1.5987993 1.5987993 -5.9952043E-15 2-butanone oxime 1.5734612 1.5598723 0.013588889 2-Butenoic acid 1.4661379 1.4643822 0.0017556705 butethal 1.5166782 1.5086178 0.008060554 n-Butoxyacetic acid 1.4572885 1.4553053 0.0019830943 3-n-butoxybenzoic acid 1.4661379 1.4625183 0.0036196127 4-n-butoxybenzoic acid 1.4702754 1.46365 0.0066254125 butroxydim 1.4677681 1.496017 -0.028248942 n-Butylamine 1.5513378 1.5396583 0.01167958 n-butylamine 1.5513378 1.5396614 0.011676496 t-Butylamine 1.5508496 1.5347817 0.016067857 n-butyl 4-aminobenzoate 1.4388715 1.4506923 -0.011820805 2-t-Butylbenzoic acid 1.4542472 1.4573392 -0.0030919383 3-t-Butylbenzoic acid 1.4665831 1.4615867 0.0049964115 4-t-Butylbenzoic acid 1.4683594 1.4632586 0.0051007033 Butyl-1,4-diamine 1.5543778 1.5343171 0.020060636 n-Butyl Dihydrogen Phosphate1.4281479 1.4281479 -5.5511151E-14 N-Butylglycine 1.4360164 1.4558713 -0.019854974 1-n-Butyl-2-methylpyrrolidin1.5493811 1.5493811 -8.8817842E-13 1-n-Butyl-2-methylpyrroline 1.5670359 1.6090827 -0.042046797 Butylnicotinate 1-oxide 1.3984749 1.4404964 -0.042021573 Butylparaben 1.5246662 1.5267135 -0.002047231 butylparaben 1.5246662 1.5267056 -0.0020394423 n-Butyl Phosphonate 1.4407644 1.4309591 0.0098053636 t-Butyl Phosphonate 1.4439012 1.4411715 0.0027297128 (n-Butylthio)acetic acid 1.4595555 1.4572092 0.0023462498 n-butyric acid 1.4745195 1.4677473 0.0067721447 n-Butyrohydroxamic acid 1.5314893 1.5322222 -0.00073291251 n-Butyrohydroxamic acid (ref1.5375775 1.5322222 0.0053552836 cacodylic acid 1.4244047 1.4244047 2.4202862E-14 caffeic acid 1.471597 1.465179 0.0064180158 Caffeine 1.4082537 1.4082537 5.7848393E-11 Canaline 1.5340364 1.5340364 1.0016943E-10 canaline 1.4377635 1.4377635 1.0045098E-10 Canavanine 1.5105559 1.5105559 -3.375078E-14 canavanine 1.4393455 1.4373527 0.0019928266 capric acid 1.475683 1.4763647 -0.00068177254 caproic acid 1.4753778 1.4752517 0.00012619747 caprylic acid 1.4755377 1.475968 -0.00043033596 Captopril 1.5415894 1.4779757 0.063613594 captopril 1.4578942 1.4779674 -0.020073242 Carbamazepine 1.5899587 1.5886005 0.0013581205 Carbamazepine 1.6123686 1.5886005 0.023768011 N-carbamoylmethyl-imino-diac1.4361756 1.4408931 -0.0047175749 carbendazim 1.4653949 1.4675893 -0.0021943138 carbomycin 1.4377635 1.4377635 1.2767565E-13 Carbonic acid 1.4563783 1.4563783 1.1146639E-13 carbonic acid 1.4563783 1.4563783 1.1146639E-13 Beta-carboxyaspartic acid 1.4116334 1.424975 -0.01334172 3-Carboxybenzenesulfonate 1.4646506 1.4715277 -0.0068770135 4-carboxybenzenesulfonate 1.4640543 1.4610873 0.0029669011 2-Carboxybenzoate 1.4830279 1.4577867 0.025241338 3-Carboxybenzoate 1.4713036 1.4716972 -0.00039358903 4-Carboxybenzoate 1.4745195 1.4613522 0.013167206 2-Carboxy-3-carboxymethyl-4-1.4345819 1.4330891 0.0014926806 2-carboxyethyliminodiacetic 1.4323407 1.4408945 -0.0085537331 3-Carboxy-4-hydroxyphenylala1.4313768 1.4308027 0.00057413813 2-Carboxyoctylphosphonate 1.4149868 1.4155773 -0.00059044879 (4-carboxyphenoxy)-hydroxy-o1.4616607 1.4470091 0.014651622 m-Carboxyphenylalanine 1.4232591 1.426932 -0.0036728568 m-Carboxyphenylglycine 1.4683594 1.4683594 -3.2440717E-13 2-carboxyphenyl phosphonic a1.426687 1.4234301 0.0032569251 m-Carboxytyrosine 1.4313768 1.4308027 0.00057413813 Carnosine 1.5028477 1.4634967 0.039351009 L-carnosine 1.4415507 1.462388 -0.020837262 Catechol 1.5375775 1.5437156 -0.0061381902 catechol 1.5378293 1.5250647 0.012764527 cephaloridine 1.4502616 1.45164 -0.0013784487 Chloral hydrate 1.5398387 1.559363 -0.019524354 chlorambucil 1.4878565 1.4662397 0.021616898 chlordiazepoxide 1.474228 1.474228 1.2079227E-13 chlorfenac 1.4578942 1.4390339 0.018860314 chlorfluazuron 1.5198386 1.5182942 0.001544442 chlorhexidine 1.5536501 1.5536501 2.4424907E-13 Chloric acid 1.3802259 1.3802259 1.5387691E-13 chlorimuron-ethyl 1.4653949 1.4697047 -0.0043098181 Chloroacetic acid 1.4449937 1.4521774 -0.0071836715 chloroacetic acid 1.4443698 1.4521766 -0.0078067761 2-chloroaniline 1.4418806 1.4428796 -0.00099901529 3-chloroaniline 1.4551771 1.4585134 -0.0033362459 4-chloroaniline 1.4621404 1.4610989 0.0010415929 2-Chloroanilinium 1.4102846 1.404958 0.0053266571 4-Chlorobenzenehydroxamic ac1.5389607 1.5215346 0.017426172 3-Chlorobenzenethiol 1.4882801 1.4791011 0.0091789691 4-Chlorobenzenethiol 1.4933299 1.491671 0.0016589388 2-Chlorobenzoic acid 1.446239 1.452531 -0.0062919981 2-chlorobenzoic acid 1.4454612 1.4525272 -0.0070660431 3-Chlorobenzoic acid 1.4598569 1.4587426 0.0011142277 3-chlorobenzoic acid 1.4597062 1.4587271 0.00097904843 4-Chlorobenzoic acid 1.4622604 1.4581007 0.0041596787 4-chlorobenzoic acid 1.4622604 1.4581029 0.004157376 3-chloro-4-cresol 1.5384582 1.5413874 -0.0029292472 2-Chloro-2,2-difluoroethanol1.5638465 1.5655137 -0.0016672243 2-chloroethanol 1.594512 1.594512 1.1013412E-13 chlorofumaric acid 1.4278237 1.4358573 -0.0080336006 2-Chloro-2'-Hydroxybiphenyl 1.5518256 1.5424761 0.0093495818 2-Chloro-3'-Hydroxybiphenyl 1.5417141 1.5341758 0.0075383778 2-Chloro-3-Hydroxybiphenyl 1.5232366 1.5070142 0.016222438 2-Chloro-4'-Hydroxybiphenyl 1.5384582 1.5291575 0.0093007134 2-Chloro-4-Hydroxybiphenyl 1.5285414 1.5178775 0.01066398 2-Chloro-5-Hydroxybiphenyl 1.5351777 1.5279031 0.0072746472 2-Chloro-6-Hydroxybiphenyl 1.5414646 1.5432489 -0.0017843496 3-Chloro-2'-Hydroxybiphenyl 1.5501159 1.5384867 0.01162916 3-Chloro-2-Hydroxybiphenyl 1.5327647 1.5216061 0.011158645 3-Chloro-3'-Hydroxybiphenyl 1.5422128 1.5384824 0.0037304375 3-Chloro-4'-Hydroxybiphenyl 1.5366949 1.528836 0.0078588333 3-Chloro-4-Hydroxybiphenyl 1.5170746 1.5022441 0.014830396 3-Chloro-5-Hydroxybiphenyl 1.5321275 1.5340023 -0.001874897 3-Chloro-6-Hydroxybiphenyl 1.543954 1.5378288 0.0061251549 4-Chloro-2-Hydroxybiphenyl 1.5408399 1.5417849 -0.00094495039 4-Chloro-3-Hydroxybiphenyl 1.5228459 1.5050941 0.017751848 Chloromaleic acid 1.4268496 1.4358573 -0.0090076905 Chloromethanol 1.594512 1.594512 6.9499961E-14 Chloromethyl Phosphonate 1.4216173 1.4305599 -0.0089426097 2-Chloro-4-nitrophenol 1.4831707 1.4985507 -0.015379835 2-Chloro-4-nitrophenyl phosp1.4169866 1.4201336 -0.003146908 chlorophacinone 1.4533308 1.4533308 4.196643E-14 2-Chlorophenol 1.524796 1.525703 -0.00090701465 2-chlorophenol 1.525444 1.5257065 -0.0002625109 3-Chlorophenol 1.5317446 1.5271994 0.0045453138 3-chlorophenol 1.5330193 1.5271937 0.0058256546 4-Chlorophenol 1.5363162 1.5270739 0.0092422115 4-chlorophenol 1.5366949 1.5270694 0.0096253911 2-chlorophenylphosphonic aci1.4253844 1.4246961 0.00068826636 (3-chlorophenyl)-propanoic a1.4710101 1.4630071 0.0080029098 (3-chlorophenyl)-propenoic a1.4667314 1.4580101 0.0087212538 3-chloro-p-toluidine 1.4631582 1.4799649 -0.016806548 chloroquine 1.5453172 1.5453172 2.4602542E-13 chlorothiazide 1.5031204 1.5233489 -0.020228419 Chlorous acid 1.4313768 1.4313768 9.5035091E-14 chloroxylenol 1.5403646 1.5433596 -0.0029950186 chlorpromazine 1.5353044 1.5157553 0.019549033 chlorpropamide 1.4790108 1.4790108 4.9626969E-13 chlorsulfuron 1.4563783 1.454152 0.002226291 chlortetracycline 1.4517989 1.4408857 0.010913235 chlorxylenol 1.5403646 1.5433596 -0.0029950186 cholic acid 1.4768434 1.474799 0.0020443713 Choline 1.5899587 1.5592244 0.030734258 Chromotropic acid 1.4823134 1.4991354 -0.016822049 ciliatine 1.4969409 1.4975121 -0.00057128287 cimetidine 1.5024382 1.4995697 0.0028685327 Cinnoline 1.4415507 1.4583995 -0.016848788 cinosulfuron 1.4730606 1.4804065 -0.0073459321 Ciprofloxacin 1.4969409 1.5002378 -0.0032969767 Ciprofloxacin 1.492632 1.5002378 -0.0076057911 ciprofloxacin 1.492632 1.5001582 -0.0075261858 cis-butenedioic acid 1.4300882 1.44591 -0.015821818 cis-butenocic acid 1.4689498 1.4643822 0.0045675281 cis-Caronic acid 1.4368113 1.4614949 -0.024683509 cis-chloropropenoic acid 1.4571369 1.4639053 -0.0067684599 1,3-cis-cyclobutanedicarboxy1.4628592 1.4622715 0.00058775517 1,3-cis-cyclohexanedicarboxy1.4639051 1.4562199 0.0076851291 1,2-cis-cyclopentanedicarbox1.4607598 1.461344 -0.00058428798 1,2-cis-cyclopropanedicarbox1.4522589 1.4612538 -0.0089947889 cis-1,2-dihydroxycyclohexane1.474228 1.4816028 -0.0073747127 cis-1,3-dihydroxycyclohexane1.4713036 1.4814447 -0.010141082 cis-1,4-dihydroxycyclohexane1.4748106 1.4642032 0.010607312 cis-2,3-diiminobutane 1.527898 1.5464606 -0.018562688 cis-2,6-Dimethylpiperidine 1.5553461 1.5456744 0.0096717374 cis-2-methylpropenoic acid 1.4668796 1.4721508 -0.0052711237 cis-phenylpropenoic acid 1.4606093 1.4645855 -0.0039761788 citicoline 1.4683594 1.4767379 -0.0083785467 citraconic acid 1.4360164 1.443675 -0.0076585924 citric acid 1.4485643 1.4348404 0.013723841 citric acid 1.4439012 1.434603 0.0092982305 citrulline 1.4382386 1.4472582 -0.0090196338 clanobutin 1.4777117 1.4653406 0.012371057 clarithromycin 1.5313615 1.5199807 0.011380863 clofazimine 1.5251849 1.5301914 -0.0050065028 clofencet 1.4445258 1.4394785 0.0050473139 clonidine 1.5191821 1.5171194 0.0020626802 cloquintocet-mexyl 1.4586501 1.4605185 -0.001868433 cloransulam-methyl 1.4743738 1.4949182 -0.020544412 cloxacillin 1.4437449 1.4526179 -0.0088729924 cloxyquin 1.4557705 1.4626086 -0.0068380218 clozapine 1.5118942 1.5226883 -0.010794117 Cocaine 1.526479 1.5318154 -0.0053364332 codeine 1.5212795 1.5212795 3.375078E-14 colchicine 1.4289573 1.4354601 -0.0065027061 coniine 1.5563123 1.5605254 -0.0042131571 cortivazol 1.4840266 1.4911107 -0.007084162 coumatetralyl 1.4734988 1.4730248 0.00047389168 4-CPA 1.4557705 1.4556198 0.00015065365 Creatine 1.4420218 1.4357095 0.0063123717 Creatine Phosphate 1.4424925 1.4465698 -0.0040773558 Creatinine 1.4748106 1.4676611 0.0071494589 creatinine 1.474228 1.4909862 -0.016758146 creosol 1.5475385 1.5458375 0.0017009827 m-Cresol 1.5450696 1.538857 0.0062125786 m-cresol 1.5451934 1.5510098 -0.0058163693 o-Cresol 1.5475385 1.5482064 -0.00066791003 o-cresol 1.5475385 1.5480304 -0.00049177581 p-Cresol 1.5464293 1.5438261 0.0026031635 p-cresol 1.5472922 1.5438502 0.0034420635 crocetin 1.4682115 1.4577377 0.010473884 cromolyn 1.416654 1.4397871 -0.0231332 Crotonic acid 1.472622 1.4643822 0.0082398197 crotonic acid 1.4649485 1.4643822 0.00056626217 Cyanamide 1.416654 1.416654 2.1094237E-14 cyanazine 1.41281 1.4192724 -0.006462371 Cyanic acid 1.4612105 1.4612105 7.2386541E-14 cyanoacetic acid 1.4382386 1.4571526 -0.018913949 B-Cyanoalanine 1.4265244 1.4341758 -0.0076514119 3-Cyanobenzoic acid 1.4563783 1.463122 -0.0067436569 4-Cyanobenzoic acid 1.4556184 1.4585708 -0.0029524576 4-cyano-Bicyclo[2.2.2]octane1.4899698 1.501492 -0.011522107 N-(2-Cyanobutyl)diethylamine1.5450696 1.5442479 0.0008217172 N-(2-Cyanodimethylmethyl)die1.5331466 1.5367169 -0.0035703038 N-(Cyanoethyl)amphetamine 1.5082712 1.5184703 -0.010199088 N-(2-Cyanoethyl)diethylamine1.513894 1.5018158 0.012078214 2-(Cyanoethyl(ethyl)amino)pr1.4705694 1.4725304 -0.001961001 N-(Cyanoethyl)norcodeine 1.4868668 1.469636 0.017230866 2-(Cyanomethyl(ethyl)amino)a1.3874042 1.4475067 -0.060102381 1-Cyanomethylpiperidine 1.4705694 1.4705694 -1.2253643E-10 3-Cyanophenol 1.526479 1.5472925 -0.020813527 4-Cyanophenol 1.5178661 1.5280502 -0.010184066 4-Cyanophenol 1.5179979 1.5280592 -0.010061395 3-cyanopyridine 1.4214528 1.4546846 -0.033231877 cyanuric acid 1.5078667 1.5193764 -0.011509585 cyclobarbital 1.5120277 1.5261374 -0.01410952 Cyclodecylamine 1.5422128 1.5448023 -0.0025894863 Cyclododecylamine 1.5393373 1.5448399 -0.0055026752 Cycloheptadecylamine 1.5387095 1.5446429 -0.00593339 Cycloheptylamine 1.543954 1.5649219 -0.020967873 Cyclohexanecarboxylic acid 1.475683 1.4905512 -0.01486827 1,2,3-cyclohexanetrione trio1.5185246 1.5223762 -0.0038515904 Cyclohexanohydroxamic acid 1.5403396 1.5759419 -0.035602327 cyclohexanone 1.5599163 1.5707345 -0.010818224 Cyclohexylamine 1.5418389 1.5551167 -0.013277739 Cyclohexylamine 1.5519476 1.5402989 0.011648576 cyclohexylamine 1.5518256 1.5551103 -0.0032845831 cyclohex-1,2-ylenediamine 1.5470458 1.5274156 0.019630235 Cyclohexylmethylamine 1.5501159 1.538012 0.012103935 2-Cyclohexylpyrrolidine 1.5538929 1.5538929 -2.7600144E-13 2-Cyclohexylpyrroline 1.5178661 1.5151283 0.0027378064 cycloleucine 1.4412364 1.43787 0.0033663874 Cyclononylamine 1.5434573 1.5447044 -0.0012471507 Cyclooctadecylamine 1.5383325 1.5198094 0.018523112 Cyclopentadecylamine 1.5383325 1.5648122 -0.026479693 cyclopentadiene 1.6020688 1.6213282 -0.019259408 1,3-cyclopentadiene 1.6334766 1.6213282 0.012148443 4-(2,4-cyclopentadienyl)tolu1.6020688 1.5813255 0.020743279 cyclopentanol 1.6329714 1.6366373 -0.0036660149 cyclopentobarbital 1.5158845 1.5252641 -0.0093795694 cyclopropane 1.7853357 1.5894091 0.19592644 cyclosulfamuron 1.4777117 1.4773191 0.00039255436 Cyclotetradecylamine 1.5383325 1.5448892 -0.0065567363 Cyclotridecylamine 1.5394627 1.520111 0.019351661 Cycloundecylamine 1.5404648 1.5402961 0.00016864589 cycloxydim 1.4649485 1.4687449 -0.003796329 cymoxanil 1.5403396 1.5403396 1.9828583E-13 cyprodinil 1.4689498 1.4856411 -0.016691402 cyromazine 1.4803061 1.4988959 -0.018589746 Cysteic acid 1.4296039 1.4295932 0.000010710452 Cysteine 1.426687 1.4359182 -0.0092311734 L-Cysteine 1.4281479 1.4340321 -0.0058842148 L-Cysteinesulfinic acid 1.4329823 1.4319009 0.0010813815 Cystine 1.4257104 1.4155955 0.01011484 L-Cystine 1.4149868 1.4154929 -0.0005059882 Cystinyldiglycine 1.4490278 1.4527596 -0.0037318065 Cystinyldiglycine (ionic, Re1.4490278 1.4774941 -0.028466243 Cystinyldiglycine (Ref 6) 1.4490278 1.4527596 -0.0037318065 2,4-D 1.4429625 1.4469827 -0.0040201461 dalapon 1.4279858 1.4515375 -0.023551652 dalfampridine 1.5336553 1.5288588 0.0047965166 daminozide 1.4724758 1.4574968 0.014978948 dapsone 1.4379219 1.4379219 8.1934459E-14 2,4-DB 1.4764086 1.4660747 0.010333925 deanol 1.535431 1.5354371 -0.0000061772989 decylamine 1.5519476 1.5392376 0.012709903 n-Decylamine 1.5319998 1.5392376 -0.0072377771 delta1-tetrahydrophthalic ac1.4473257 1.440552 0.0067736572 deoxycholic acid 1.4994233 1.4921211 0.0073022037 desipramine 1.5490133 1.5561464 -0.0071331654 desmedipham 1.5786484 1.593496 -0.014847483 desmetryn 1.4624101 1.462898 -0.00048793081 desmosine 1.4265244 1.4243844 0.0021400864 beta-D-galactose 1.5788776 1.5744042 0.0044733319 alpha-D-glucose 1.5788776 1.5827971 -0.0039194687 beta-D-glucose 1.5788776 1.5827971 -0.0039194687 diacetylmorphine 1.5178661 1.5166442 0.0012218576 Diallylamine 1.5351777 1.5328487 0.0023290541 Diallylmethylamine 1.5287986 1.5354224 -0.0066238195 Diamine (ionic) 1.520101 1.5180249 0.0020760193 a,e-Diamino-a-hydroxycaproic1.4334627 1.4498203 -0.016357552 2,2,-diaminobutyric acid 1.4289573 1.4532928 -0.024335489 a-g-Diaminobutyric acid 1.4289573 1.4321041 -0.003146749 a,e-Diaminocaproic acid 1.4339427 1.4293649 0.0045778216 a,e-Diaminopimelic acid 1.4281479 1.4155737 0.012574226 2,3-Diaminopropionic acid 1.4188117 1.4319361 -0.013124473 a,B-diaminopropionic acid 1.4188117 1.4320279 -0.013216197 a,d-Diaminovaleric acid 1.4304106 1.4292414 0.0011691916 Diammonium ion 1.3823919 1.3823919 8.2378548E-14 1,4-Diazabicyclo[2.2.2]octan1.446705 1.446705 -7.3718809E-14 diazepam 1.4533308 1.4542886 -0.00095789437 O-Diazoacetylserine 1.525703 1.5257543 -0.000051318257 DiBromomethyl phosphonate 1.4173191 1.4302396 -0.012920509 3,5-Dibromotyrosine 1.4341025 1.432068 0.0020346295 dicamba 1.430894 1.430894 -6.8389738E-14 Di-(Carboxymethyl)-aminometh1.4313768 1.4399887 -0.0086119585 Dichloroacetic acid 1.419804 1.4194732 0.00033080258 dichloroacetic acid 1.4191427 1.4194735 -0.00033080258 2,2-Dichloroethanol 1.5785339 1.5536203 0.024913494 DichloroMethyl Phosphonate 1.4173191 1.4303563 -0.013037167 dichlorophen 1.5132284 1.5312786 -0.018050203 2,5-dichlorophenol 1.5120277 1.5095803 0.0024475267 3,6-dichloropicolinic acid 1.4360164 1.4301195 0.0058969702 dichlorprop 1.4487188 1.4516788 -0.0029599043 Diclofenac 1.4639051 1.4568814 0.0070236321 diclofenac 1.4646506 1.4571609 0.0074897329 dicloran 1.3512321 1.3507326 0.00049950765 Dicyanamide 1.4014145 1.4014428 -0.000028298216 2-N,6-N-Di(2,3-dihydroxybenz1.474228 1.4466711 0.027556961 diethanolamine 1.5309781 1.5398905 -0.0089124879 Diethylamine 1.5560709 1.5448788 0.011192151 diethylamine 1.5560709 1.5448788 0.011192151 Diethylaminoacetic acid 1.4320197 1.429551 0.0024686921 Diethylaminoacetonitrile 1.469834 1.4573557 0.012478253 Diethylaminoacetonitrile (Re1.4705694 1.4573557 0.013213702 4-(Diethylamino)butanenitril1.5351777 1.5436739 -0.0084961718 Diethylaminobutyronitrile 1.5351777 1.5436739 -0.0084961718 diethylaminoethanol 1.542462 1.5486552 -0.0061930739 6-(diethylamino)hexanenitril1.5497487 1.5443714 0.0053772554 Diethylaminohexanonitrile 1.5497487 1.5443714 0.0053772554 Beta-Diethylaminopropionitri1.5132284 1.5446285 -0.031400088 N,N-diethylaniline 1.4992857 1.4886819 0.010603778 Diethylcyanamide 1.3617431 1.3617431 7.5695517E-10 Diethylcyanimide 1.4183147 1.4183147 7.5919671E-10 Diethyldimethylaminium 1.5476617 1.5500077 -0.0023460758 diethylenetriamine 1.5496261 1.5306135 0.019012636 B,B-diethylglutaric acid 1.456682 1.4646251 -0.0079431841 1,2-diethylhydrazine 1.5146914 1.5151635 -0.00047223485 Diethyl ketoxime 1.5751972 1.5535704 0.021626828 Diethylmalonic acid 1.4347415 1.4311072 0.0036342929 Diethyl peroxide 1.5658574 1.551181 0.014676441 diflufenzopyr 1.4164876 1.4129976 0.0034899164 diflumetorim 1.469834 1.5023575 -0.032523569 difluoroacetic acid 1.4189773 1.4062827 0.012694528 2,2-Difluoroethanol 1.5682112 1.5658667 0.0023444768 2,2-Difluoroethylamine 1.5121614 1.5331588 -0.020997377 2,2-Difluoropropane-1,3-diol1.5563123 1.5391419 0.017170334 3,3-Difluoropropan-1-ol 1.5768112 1.5718298 0.0049814214 Diglycylcystine 1.4426492 1.4426492 -1.9406698E-13 Dihydroergometrine 1.5105559 1.5062479 0.0043079788 9,10-dihydrolysergic acid 1.5224547 1.5034739 0.018980909 9,10-dihydrolysergol 1.5224547 1.5224547 -1.1168844E-13 Dihydrorhizobitoxine 1.5078667 1.4971983 0.010668436 4,5-Dihydroxybenzene-1,3-dis1.5751972 1.5751972 1.1768364E-13 Dihydroxyfumaric acid 1.4173191 1.414083 0.0032360803 dihydroxy(oxo)germane 1.5262204 1.5183152 0.0079052672 3,4-Dihydroxyphenylalanine (1.4364935 1.4335339 0.0029596537 Dihydrozanthurenic acid 1.4345819 1.4305298 0.0040519736 1,2-diiminobutane 1.5223243 1.5415167 -0.019192355 1,2-diiminobutane (2nd entry1.520887 1.5415167 -0.020629734 1,2-diiminoethane 1.5182613 1.5354289 -0.017167598 1,2-diimino-2-methylpropane 1.526479 1.5413361 -0.014857121 3,5-Diiodo-L-tyrosine 1.4333026 1.431859 0.0014436551 Diiodomethyl phosphonate 1.4199691 1.429497 -0.0095279217 3,5-Diiodotyrosine 1.4347415 1.431875 0.0028664507 Diisobutyl peroxide 1.5775011 1.5775011 6.30207E-12 diisopropanolamine 1.5327647 1.5251261 0.0076386309 diisopropylamine 1.5571558 1.5611123 -0.0039563966 Di-isopropylamine 1.556915 1.5473378 0.0095772259 diisopropyl ether 1.3159873 1.3159873 4.3200554E-11 Diisopropyl peroxide 1.5693834 1.5969958 -0.027612429 2,3-dimercaptosuccinic acid 1.4377635 1.4362601 0.0015033073 dimethipin 1.5548623 1.5688829 -0.014020729 N,N-dimethylacetamide 1.5536501 1.5386374 0.015012772 Dimethylamine 1.5519476 1.533586 0.018361583 dimethylamine 1.5530429 1.533586 0.01945688 Dimethylaminoacetic acid 1.4326617 1.4376366 -0.0049749743 Dimethylaminoacetic acid (ca1.4305718 1.4513477 -0.020775894 Dimethylaminoacetonitrile 1.4653949 1.4672502 -0.0018552812 p-dimethylaminoazobenzene 1.4465498 1.4401376 0.0064121224 2-(Dimethylamino)benzoic aci1.524017 1.5155306 0.008486337 3-(Dimethylamino)benzoic aci1.4785782 1.4722191 0.0063591097 4-(Dimethylamino)benzoic aci1.4775671 1.4902853 -0.012718219 3-dimethylaminopropionitrile1.5051609 1.5084199 -0.0032588476 4-Dimethylaminopyridine 1.5458118 1.545774 0.000037762446 4-Dimethylaminopyridine N-ox1.4606093 1.4618391 -0.0012297533 2-Dimethylaminopyridine 1-ox1.435698 1.4333141 0.0023839683 2-Dimethylammoniumphenol 1.5108238 1.5279772 -0.017153321 3-Dimethylammoniumphenol 1.5185246 1.5201869 -0.0016623308 4-Dimethylammoniumphenol 1.5185246 1.5289954 -0.010470767 N,N-dimethylaniline 1.4792989 1.48579 -0.006491086 2,6-dimethylanilinium 1.5017548 1.4983844 0.0033704634 2,6-Dimethylbenzoic acid 1.4504156 1.4531058 -0.0026903069 N,N-dimethylbenzylamine 1.5303382 1.5315107 -0.0011725187 Dimethylcyanimide 1.4183147 1.4183147 1.398881E-13 1,2-Dimethyl-delta2-tetrahyd1.5631346 1.5466774 0.016457187 N,N-dimethylethanolamine 1.535431 1.5354248 0.0000061748324 Dimethylethylamine 1.543954 1.5357269 0.0082271434 N,N-dimethylethylamine 1.5460589 1.535727 0.010331791 N,N-dimethyl formamide 1.3927112 1.3927112 1.6076029E-13 B,B-dimethylglutaric acid 1.4578942 1.4525861 0.0053080879 2,6-dimethyl-4-heptylphenol 1.5471691 1.5392538 0.0079153208 5,5-dimethylhydantoin 1.5339094 1.5185468 0.015362613 Dimethyl Hydrogen Phosphate 1.419804 1.419804 -1.0191847E-13 N,O-dimethylhydroxylamine 1.4734988 1.4734988 -6.1506356E-14 Dimethylisobutylamine 1.5429599 1.5631441 -0.020184115 Dimethylisopropylamine 1.5477847 1.5477847 -3.6948222E-13 Dimethyl-n-butylamine 1.5443262 1.5364718 0.0078543937 Dimethyl-n-propylamine 1.543954 1.5364039 0.0075500486 Dimethyl peroxide 1.5623025 1.5523385 0.0099639818 2,4-dimethylphenol 1.5514599 1.541644 0.0098158726 2,6-dimethylphenol 1.5513378 1.5480728 0.0032650284 3,4-dimethylphenol 1.5485222 1.543769 0.0047532246 3,5-dimethylphenol 1.5464293 1.5453397 0.0010895688 1,2-Dimethylpiperidine 1.5472922 1.5470288 0.00026353184 1,1-Dimethylpropyl Phosphona1.4453053 1.4412149 0.004090454 1,2-Dimethylpyrrolidine 1.5472922 1.5470729 0.00021943443 Dimethyl-sec-butylamine 1.5490133 1.5470506 0.0019626357 Dimethyl-t-butylamine 1.5504829 1.5576433 -0.0071603763 N,N-dimethyltoluamine 1.5303382 1.5234444 0.0068937247 N,N-dimethyltryptamine 1.5273825 1.5331137 -0.0057311361 Di-n-butylamine 1.5593177 1.5593177 1.0519585E-11 Di-n-Butyl Hydrogen Phosphat1.4268496 1.4169906 0.0098590236 Di-n-isobutylamine 1.5502383 1.5502383 2.9563019E-12 dinitrophenol 1.4637558 1.469063 -0.005307253 2,4-dinitrophenol 1.4637558 1.4626309 0.0011249258 2,5-dinitrophenol 1.4801624 1.4793496 0.00081273488 2,6-dinitrophenol 1.4580455 1.4541583 0.0038871875 dinocap 1.5763507 1.5942253 -0.017874589 dinoseb 1.471597 1.4688483 0.0027485555 Di-n-propylamine 1.5563123 1.5450221 0.011290195 di-n-propylamine 1.5563123 1.5450246 0.011287623 B,B-di-n-propylglutaric acid1.4577428 1.4646599 -0.0069170697 Di-n-Propyl Hydrogen Phospha1.4247316 1.4296108 -0.0048793233 Di-n-propylMalonic acid 1.4325012 1.4427506 -0.010249274 1,4-dioxane 1.344015 1.344015 1.5165647E-13 1,3-dioxolane 1.3263525 1.3191795 0.0071729166 diphenhydramine 1.5312337 1.5336819 -0.0024481977 Diphenylamine 1.4116334 1.4100643 0.0015689782 diphenylamine 1.4112966 1.4100645 0.0012321085 Diphenylaminium 1.4112966 1.4272518 -0.015955245 Diphenylmethane 1.7671618 1.7730684 -0.0059065642 Diphenylmethane 1.7671618 1.7730669 -0.0059049702 Diphenylthiocarbazone 1.469834 1.4681954 0.0016385174 5-diphophomevalonic acid 1.4659894 1.4553339 0.010655445 diphosphoglyceric acid 1.5105559 1.5105559 1.1324275E-14 dipotassium phosphate 1.572881 1.5731441 -0.00026304121 Di-sec-butylamine 1.5564328 1.5564328 5.3734794E-14 2,6-Di-t-butylanilinium 1.4764086 1.4813842 -0.0049755741 Di-tert-butyl peroxide 1.5775011 1.557007 0.020494092 Dithionous acid 1.4297653 1.4297653 1.0547119E-13 DL-methionine 1.4358573 1.4343387 0.0015185252 DL-Tartaric acid 1.4476357 1.4474608 0.00017486683 DNOC 1.4670278 1.4720418 -0.0050140116 n-dodecylamine 1.535431 1.5392894 -0.0038584135 dodemorph 1.5195762 1.551542 -0.031965952 dodine 1.5314893 1.5314893 -1.3766766E-13 dofetilide 1.5051609 1.4850931 0.020067811 domoic acid 1.4345819 1.4331656 0.0014163072 domperidone 1.5172065 1.5361065 -0.018899869 Dopamine 1.5305942 1.5322533 -0.0016590748 dopamine 1.5305942 1.5322624 -0.0016681744 doxifluridine 1.5105559 1.5198791 -0.0093231974 DPX-A7881 1.4713036 1.4647703 0.0065332321 dronabinol 1.5514599 1.5505993 0.00086049596 droperidol 1.5113593 1.5202971 -0.0089376513 DSMA 1.4639051 1.4729283 -0.0090231504 Ebanol 1.475683 1.4706688 0.0050141909 ecgonine 1.5576372 1.5576372 -4.3298698E-14 edoxudine 1.5438299 1.526173 0.017656831 Enalapril 1.4471706 1.4524785 -0.0053079925 enduracididine 1.4393455 1.4449081 -0.0055626547 Ephedrine 1.5477847 1.545105 0.0026797096 Ephedrine 1.5397134 1.545105 -0.0053915698 ephedrine 1.5471938 1.5444819 0.0027118602 Epinephrine 1.525703 1.5289716 -0.0032685313 epinephrine 1.5262204 1.5289943 -0.0027738255 Epinine 1.5286701 1.5321685 -0.0034984183 Ergometrine 1.5024382 1.5062044 -0.0037662196 ergometrine 1.5024382 1.505989 -0.0035507705 Ergometrinine 1.5092134 1.5062044 0.0030090115 ethametsulfuron methyl 1.4713036 1.4654452 0.0058584195 Ethane-1,1-diol 1.5852442 1.5657198 0.019524354 ethanethiol 1.5514599 1.5389553 0.012504572 Ethanoic acid 1.4736447 1.4528762 0.020768585 Ethanol 1.6127925 1.6122621 0.00053026387 ethanol 1.6117319 1.6122621 -0.00053026387 Ethanolamine 1.5378293 1.5504984 -0.012669074 ethanolamine 1.5378166 1.5504992 -0.012682508 ethene 1.8750659 1.8750659 4.4408921E-15 ethephon 1.4393455 1.4317635 0.0075819893 ethirimol 1.4777117 1.4814615 -0.0037498937 ethoxyacetic acid 1.4563783 1.4577873 -0.0014089709 2-Ethoxybenzoic acid 1.4655436 1.4572738 0.0082697142 3-Ethoxybenzoic acid 1.4646506 1.461007 0.0036436699 4-ethoxybenzoic acid 1.4690973 1.4629263 0.0061710021 2-Ethoxypyridine 1-oxide 1.4179831 1.4194329 -0.0014498092 Ethyl acetoacetate 1.5563123 1.5644735 -0.0081611928 Ethylamine 1.5518256 1.5395439 0.012281822 Ethylamine (ionic) 1.5519476 1.5257505 0.026197052 Ethylammonium 1.5514599 1.5257505 0.025709366 2-Ethylbenzoic acid 1.4589521 1.4574267 0.0015254783 4-Ethylbenzoic acid 1.4676201 1.4640666 0.0035535153 Ethylcyanamide 1.4183147 1.4204937 -0.0021790206 Ethyl Dihydrogen phosphate 1.4248948 1.4248948 -6.3407057E-12 ethylene 1.8750659 1.8750659 4.4408921E-15 ethylenediamine 1.5431092 1.5342278 0.0088813743 Ethylenediamine 1.5121614 1.5342278 -0.022066453 Ethylenediamine (ionic) 1.5038017 1.5193052 -0.015503474 Ethylenediamine-N,N-diacetic1.485449 1.485449 -1.6350699E-11 ethylenediaminetetraacetic a1.4278561 1.4227214 0.0051346989 Ethylene glycol 1.6031531 1.6031528 0.00000036351048 ethylene glycol 1.6031531 1.6031535 -0.0000003635102 ethylene glycol ethyl ether 1.5998919 1.5959765 0.003915491 ethylene glycol methyl ether1.5998919 1.6014444 -0.0015524222 ethyl ether 1.7403691 1.7416223 -0.00125326 Beta-ethylglutaric acid 1.4667314 1.4673663 -0.00063491811 2-ethylhexanoic acid 1.4745048 1.4615048 0.013000114 EthylMalonic acid 1.4471706 1.4311558 0.01601482 Ethyl-2-mercaptoacetate 1.5178661 1.5172472 0.00061893009 Ethylmethylmalonic acid 1.4449937 1.4573504 -0.012356652 1-Ethyl-2-methylpyrrolidine 1.5519476 1.5586523 -0.0067047453 1-Ethyl-2-methylpyrrolidine 1.5526781 1.5586523 -0.0059742411 1-Ethyl-2-methylpyrroline 1.5672712 1.5512664 0.016004784 1-Ethyl-2-methyltetrahydropy1.5631346 1.5589215 0.0042131571 Ethyl N-piperazinecarboxylat1.5221939 1.5127039 0.0094899591 Ethylparaben 1.5250553 1.5266652 -0.0016098828 2-Ethylphenol 1.5465527 1.5333352 0.013217391 3-Ethylphenol 1.5428355 1.5389328 0.003902649 3-ethylphenol 1.5428355 1.552359 -0.0095234942 4-Ethylphenol 1.5440781 1.5291489 0.014929194 4-ethylphenol 1.5440781 1.5291488 0.014929255 Ethyl Phosphonate 1.4382386 1.4369037 0.0013348694 Ethylphosphonum ion 1.5327647 1.5307846 0.0019800591 ethylpropylmalonic acid 1.4337828 1.430848 0.0029347923 2-Ethylpyrroline 1.5109578 1.4986362 0.012321502 D-a-Methylserine 1.4361756 1.4455529 -0.0093774144 (Ethylthio)acetic acid 1.458499 1.4577947 0.00070438866 Ethyne 1.6902033 1.6945901 -0.0043868902 ethynylbenzene 1.7307888 1.7307892 -0.00000038385474 etidronic acid 1.420794 1.4195435 0.0012504087 etridiazole 1.4435885 1.4435885 -3.8413717E-13 eugenol 1.5464293 1.5288007 0.017628483 fampridine 1.5336553 1.5288588 0.0047965166 fenamiphos 1.5502383 1.5366839 0.013554289 fenclorim 1.4658408 1.4718914 -0.0060505853 fenoprofen 1.5092134 1.4779522 0.031261183 fenoprop 1.4446819 1.4567258 -0.012043922 fenpropidin 1.5453172 1.5453172 1.3145041E-13 Fenproporex 1.5044819 1.5180095 -0.013527701 fentiazac 1.4563783 1.4564513 -0.000072955037 feprazone 1.4784338 1.4718874 0.0065465271 ferulic acid 1.4710101 1.4652165 0.0057935026 flamprop 1.4581966 1.4602199 -0.0020232352 flazasulfuron 1.4679159 1.4806324 -0.012716505 floxuridine 1.5110917 1.5252663 -0.014174628 fluazifop 1.4490278 1.4393438 0.0096840281 fluazinam 1.4955555 1.5141245 -0.018568907 flucytosine 1.4511846 1.4511846 1.418865E-13 fludioxonil 1.3979541 1.4158882 -0.017934125 flumetsulam 1.4713036 1.475068 -0.0037643698 fluorene 1.6776143 1.6776143 2.2115643E-13 Fluoroacetic acid 1.4418648 1.4517704 -0.009905492 fluoroacetic acid 1.4407015 1.4517727 -0.011071149 2-Fluorobenzoic acid 1.4513383 1.4524122 -0.0010740064 3-Fluorobenzoic acid 1.460459 1.454592 0.0058670007 4-Fluorobenzoic acid 1.4645016 1.4579896 0.0065120445 fluoroform 1.711814 1.711814 6.9944051E-14 2-Fluorophenol 1.5290556 1.5440865 -0.015030934 3-Fluorophenol 1.5350511 1.5270833 0.0079677803 4-Fluorophenol 1.5434573 1.5284433 0.015013889 2-Fluorophenyl phosphonic ac1.4255475 1.4252687 0.00027872878 fluorophosphate 1.4074047 1.4074047 1.1968204E-13 fluorouracil 1.5187877 1.5265334 -0.0077456189 fluphenazine 1.5172065 1.508332 0.0088745449 flurazepam 1.4297653 1.4486182 -0.018852824 flurenol 1.4164876 1.4472892 -0.03080162 fluridone 1.5717182 1.5717182 1.7985613E-14 fluroxypyr 1.446239 1.456789 -0.010549996 flusilazole 1.4393455 1.4469255 -0.0075800074 folic acid 1.4548572 1.4573249 -0.0024676621 folinic acid 1.4487188 1.4518443 -0.0031255465 fomesafen 1.4440575 1.4440575 -1.5454305E-13 formamide 1.3895348 1.3895348 8.6597396E-15 formetanate HCl 1.5185246 1.5036771 0.014847483 formic acid 1.4594047 1.4565758 0.0028289261 formic acid 1.4589521 1.4565758 0.0023763131 Formohydroxamic acid 1.5269955 1.5255172 0.0014783229 N-Formyl-N-hydroxyaminoaceti1.4548572 1.4561048 -0.0012475356 g-Formyl-N-methylnorvaline 1.4281479 1.4281479 6.5725203E-14 fosamine ammonium 1.5346708 1.5203816 0.014289276 D-fructose 1.5689149 1.5689149 -2.2759572E-13 Fructose-6-phosphate 1.4144855 1.4106436 0.0038419417 fuberidazole 1.4624101 1.4656134 -0.0032032609 Fumaric acid 1.4476357 1.4363229 0.011312681 fumaric acid 1.4476357 1.4363223 0.01131331 furanomycin 1.4377635 1.4349015 0.0028618854 Furohydroxamic acid 1.5244067 1.5244067 1.1035617E-13 fusidic acid 1.4821703 1.4645944 0.017575942 gabapentin 1.4575914 1.4828238 -0.025232423 gallic acid 1.4491823 1.4600421 -0.010859887 Gamma-aminobutyric acid 1.4658408 1.4670957 -0.0012548435 gentisic acid 1.4464099 1.444958 0.0014519944 Germanium tetrahydroxide 1.5273825 1.5246831 0.0026993775 gibberellic acid 1.4624101 1.4466226 0.015787566 glipizide 1.4899698 1.4826756 0.0072942767 Gluconic acid 1.4603086 1.4547514 0.0055571394 Glucose-1-phosphate 1.416654 1.4167053 -0.000051272473 Glucose-3-Phosphate 1.4123061 1.4417149 -0.029408745 Glucose-4-Phosphate 1.4123061 1.4123061 -6.3693495E-12 Glucose-6-phosphate 1.4139836 1.4106436 0.0033399796 alpha-glucose-1-phosphate 1.4168203 1.416769 0.000051272473 glutamate 1.4350605 1.4381129 -0.0030523099 Glutamic acid 1.4344221 1.4305685 0.0038536417 glutamic acid 1.4350605 1.4306694 0.0043911277 Glutamic acid (ionic) 1.4344221 1.4344221 -1.1790569E-13 Glutamine 1.4341025 1.4320519 0.0020506768 glutamine 1.4341025 1.4322652 0.0018374271 Glutamine (ionic) 1.4341025 1.4266949 0.007407689 B-N-(g-glutamyl)-aminopropio1.4345819 1.4277302 0.0068515819 Glutaric acid 1.4674721 1.4639572 0.003514908 glutaric acid 1.4674721 1.4677674 -0.00029531677 N-(2-Glutaryl)-lysine 1.4409218 1.4521346 -0.011212748 Glutathione 1.4347415 1.4356605 -0.00091899524 glutathione 1.4333026 1.4512975 -0.017994875 Glutathione (Ref. 77) 1.4562265 1.4356605 0.020565994 glutethimide 1.5340364 1.5405598 -0.0065234057 glyburide 1.4814543 1.5046744 -0.023220226 Glyceraldehyde phosphate 1.4329823 1.4396398 -0.006657551 glyceric acid 1.4556184 1.4499892 0.0056292554 Glyceric acid 1.4556184 1.4499865 0.0056319251 Glyceric acid 2-phosphate 1.4563783 1.4356388 0.020739574 glycerol 1.5955051 1.5955051 1.2057022E-13 alpha-Glycerophosphate 1.4216173 1.4371895 -0.015572242 beta-Glycerophosphoric acid 1.4211235 1.4361513 -0.01502778 glycine 1.4372241 1.4529023 -0.015678119 Glycine ester 1.5152221 1.5077378 0.0074842763 Glycine hydroxamic acid 1.5105559 1.5015646 0.0089912228 glycine (ionic) 1.4363346 1.4363346 8.8151708E-14 glycine (Ref.6) 1.4368113 1.4528358 -0.016024403 glycolic acid 1.4598569 1.4584124 0.0014444516 Glycollic acid 1.4597062 1.458369 0.0013371239 Glycylalanine 1.4497993 1.4457831 0.004016161 Glycylalanine (ionic) 1.4497993 1.4533148 -0.0035154242 Glycylalanylalanine 1.4530247 1.4475837 0.0054411408 Glycylglycine 1.4481002 1.4379045 0.0101957 GlycylGlycylGlycine 1.4511846 1.4527617 -0.0015770986 GlycylGlycylGlycine (ionic) 1.4511846 1.4375467 0.013637921 Glycylproline 1.4446819 1.4543327 -0.0096508516 Glyoxylic acid 1.4521056 1.4513271 0.00077855284 glyoxylic acid 1.4517989 1.458387 -0.0065881955 glyphosate 1.4116334 1.4116334 -2.6489921E-13 Guaiacol 1.5432086 1.5415388 0.0016698103 guaiacol 1.5438299 1.5415373 0.0022925523 Guanidine 1.5865964 1.5865964 3.9968029E-14 Guanidine-1-pyrroline-5-carb1.4199691 1.437019 -0.01704987 guanine 1.5430843 1.5304043 0.012679971 guanosine monophosphate 1.4099468 1.4088963 0.0010505387 haloperidol 1.5271245 1.5218424 0.0052822074 halosulfuron methyl 1.4539419 1.451135 0.0028068868 H2AsO4- 1.5048895 1.5310656 -0.026176173 H3AsO4 1.434901 1.434901 -7.9936058E-15 Hemimellitic acid 1.4440575 1.4367862 0.0072712298 2,2,3,3,4,4,5,5,6,6,6-hendec1.560753 1.5654342 -0.0046811914 n-Heptadecylamine 1.5349244 1.5394677 -0.0045433175 2,2,3,3,4,4,4-heptafluoro-n-1.5611111 1.5654384 -0.0043273 3,5-Heptanedione 1.5314893 1.5314893 3.4416914E-14 Heptylamine 1.5412148 1.5376137 0.0036010537 hexachlorophene 1.4764086 1.4706725 0.0057360674 n-Hexadecylamine 1.5351777 1.5395237 -0.0043459842 2,2,3,3,4,4-hexafluorobutan-1.5605141 1.5615319 -0.0010177912 1,1,1,3,3,3-hexafluoro-2-pro1.5353044 1.524164 0.011140447 1,1,1,3,3,3-hexafluoropropan1.5353044 1.5241557 0.011148604 Hexanohydroxamic acid 1.5403396 1.5409244 -0.00058479287 hexetidine 1.5224547 1.5056031 0.016851699 hexobarbital 1.5211487 1.5202053 0.00094336696 Hexose diphosphate 1.4235867 1.4192514 0.004335396 Hexylamine 1.5440781 1.5651931 -0.021114908 n-Hexylamine 1.5518256 1.5651931 -0.013367308 n-Hexylamine (2nd entry) 1.5519476 1.5651931 -0.013245437 n-Hexyl Phosphonate 1.4409218 1.4338976 0.0070242556 Hippurohydroxamic acid 1.5289271 1.5259678 0.0029592132 Histamine 1.477133 1.5034832 -0.026350204 Histidine 1.4333026 1.4468433 -0.013540554 histidine 1.4434321 1.4396764 0.0037557355 Histidine (ionic) 1.4333026 1.4479033 -0.014600611 homocysteine 1.434901 1.4344001 0.00050094468 homocystine 1.4247316 1.4247316 -1.647571E-13 Homogentistic acid 1.4683594 1.4524971 0.015862223 homoserine 1.4426492 1.439716 0.002933257 HSeO3 1.5227156 1.5234294 -0.00071385718 H3SeO3 1.5440781 1.5276378 0.016440291 HTeH 1.4415507 1.4534112 -0.011860468 hydantoin 1.5330193 1.5212107 0.011808671 Hydrazine 1.5198386 1.5341338 -0.014295207 Hydrazinium ion 1.5183929 1.5180249 0.00036804861 Hydrobromic acid 1.204142 1.204142 -1.3322676E-15 Hydrochloric acid 1.2304696 1.2938778 -0.06340827 hydrochlorothiazide 1.5172065 1.5132631 0.0039434554 Hydrofluoric acid 1.4497993 1.4499534 -0.00015408268 hydrofluoric acid 1.4497993 1.4499534 -0.00015408268 hydrogen 1.7853357 1.7853357 5.4178884E-14 Hydrogen Azide 1.4730606 1.4730606 1.2012613E-13 hydrogen bromide 1.204142 1.204142 -1.3322676E-15 hydrogen chloride 1.3424387 1.2938778 0.048560787 hydrogen cyanide 1.5365686 1.5341476 0.002421038 Hydrogencyanide 1.5365686 1.5341476 0.002421038 hydrogen fluoride 1.4502616 1.4499534 0.00030816536 hydrogen iodide 1.1761147 1.1761147 3.5749181E-14 Hydrogen peroxide 1.5634907 1.5643789 -0.00088810938 hydrogen peroxide 1.565267 1.5643789 0.00088810938 Hydrogenselenate 1.4313768 1.4313768 3.1752379E-14 Hydrogen Selenide 1.4607598 1.4607478 0.000011891637 hydrogen selenide 1.4607598 1.4607716 -0.000011891637 Hydrogen Sulfide 1.5051609 1.5051609 1.0924595E-13 hydrogen sulfide 1.5051609 1.5051609 1.0924595E-13 Hydrogen Telluride 1.4415507 1.4534112 -0.011860468 Hydroiodic acid 1.1761147 1.1761147 3.5749181E-14 Hydronium Ion 1.367371 1.367371 1.4166446E-13 Hydroquinone 1.5435815 1.5438118 -0.00023032802 hydroquinone 1.554499 1.5438221 0.010676952 3'-Hydroxyacetophenone 1.5339094 1.5375789 -0.003669573 4'-Hydroxyacetophenone 1.5191821 1.5364066 -0.01722447 Hydroxyammonium 1.4908123 1.5159703 -0.025157982 3-Hydroxyanthranilic acid 1.5451934 1.5451934 1.5010215E-13 B-Hydroxyasparagine 1.432822 1.4474509 -0.014628913 B-Hydroxyaspartic acid 1.4299268 1.4299268 6.4837025E-14 2-Hydroxybenzaldehyde 1.5178661 1.5421369 -0.024270857 3-Hydroxybenzaldehyde 1.5185246 1.5237973 -0.0052726539 4-Hydroxybenzaldehyde 1.514027 1.5265449 -0.012518032 N-hydroxybenzamide 1.5299538 1.5289166 0.0010371835 3-Hydroxybenzenesulfonate 1.5351777 1.5370106 -0.0018327754 4-Hydroxybenzenesulfonate 1.5318723 1.5390371 -0.0071648117 3-Hydroxybenzoate 1.5433329 1.537702 0.0056309928 4-Hydroxybenzoate 1.5364424 1.5403321 -0.0038896557 4-Hydroxybenzohydroxamic aci1.5305942 1.5313225 -0.0007282822 3-Hydroxybenzoic acid 1.4636065 1.4614733 0.0021331301 4-hydroxybenzoic acid 1.4710101 1.4657258 0.0052842801 4-hydroxybenzoic acid 1.4704224 1.4657264 0.0046960246 4-Hydroxybenzoic acid 2-Bute1.523887 1.5266763 -0.0027893358 3-Hydroxybenzyl alcohol 1.5419636 1.5391222 0.0028413439 4-Hydroxybenzyl alcohol 1.5418389 1.5395687 0.0022702387 4-hydroxy-Bicyclo[2.2.2]octa1.4959717 1.4780644 0.017907178 2-Hydroxybutyric acid 1.4571369 1.4530095 0.0041274023 3-Hydroxybutyric acid 1.4682115 1.4798527 -0.011641092 N-2-hydroxyethyliminodiaceti1.4345819 1.4404467 -0.0058649429 3-hydroxyglutamic acid 1.432822 1.434268 -0.0014460062 4-hydroxyglutamic acid 1.4371289 1.4291885 0.0079404153 Hydroxylamine 1.4909526 1.5267793 -0.035826739 alpha-Hydroxylysine 1.4334627 1.4417081 -0.0082452716 N-(2-Hydroxymethylbutadienyl1.5327647 1.5327647 5.7287508E-14 Hydroxymethyl phosphonate 1.4299268 1.4361366 -0.0062098242 2-Hydroxy-4-nitrophenyl phos1.4186461 1.4224116 -0.0037654666 2-hydroxy-2-oxoethanesulfona1.4631582 1.4609591 0.0021992093 2-hydroxyphenethylamine 1.53021 1.5328348 -0.0026247427 4-Hydroxyphenylarsonate 1.5233667 1.5502149 -0.026848134 (3-hydroxyphenyl)-dioxo-oxo-1.5465527 1.547209 -0.00065642234 (4-hydroxyphenyl)-dioxo-oxo-1.5428355 1.5513136 -0.0084781693 3-hydroxyphenylglycine 1.4289573 1.4337715 -0.0048141107 Hydroxyproline 1.4300882 1.4249635 0.0051246164 4-Hydroxyproline 1.4300882 1.4248629 0.005225244 3-Hydroxypropanoic acid 1.4583479 1.465049 -0.0067011528 3-hydroxypropyliminodiacetic1.4323407 1.4419173 -0.0095764967 2-Hydroxypyridine 1-oxide 1.38383 1.4022442 -0.018414298 4-Hydroxypyridine 1-oxide 1.4385551 1.4369028 0.00165241 3-hydroxyquinoline 1.5193135 1.5110832 0.0082302317 5-hydroxyquinoline 1.5255735 1.509468 0.0161056 8-hydroxyquinoline sulfate 1.477379 1.4580317 0.019347357 a-Hydroxyvaline 1.4401344 1.4494939 -0.0093594734 hymexazol 1.4902508 1.4911942 -0.00094336702 hyoscyamine 1.5649122 1.5550697 0.0098426091 Hypobromous acid 1.5276403 1.5248147 0.0028256106 Hypochlorous acid 1.5118942 1.5246123 -0.012718181 hypochlorous acid 1.5118942 1.5246128 -0.012718544 Hypoiodous acid 1.5563123 1.5244017 0.031910554 Ibotenic acid 1.4785782 1.4848194 -0.0062411707 ibuprofen 1.4758282 1.4795644 -0.0037362261 imazamethabenz-methyl (meta)1.4456168 1.4456526 -0.000035765934 imazamethabenz-methyl (para)1.4456168 1.4455811 0.000035765755 imazamox 1.4361756 1.4361756 4.9075388E-10 imazapyr 1.4283099 1.4253012 0.0030087391 imazaquin 1.4594047 1.4605598 -0.0011551235 imazethapyr 1.4329823 1.4329823 -1.5707857E-10 imazosulfuron 1.4624101 1.4496845 0.01272563 Imidazole 1.6009817 1.5822167 0.018764982 4-Imidazoleacetic acid 1.4465498 1.4589608 -0.012410989 Iminodiacetic acid 1.4468603 1.4465402 0.00032008218 Iminodiacetonitrile 1.4800186 1.4804496 -0.00043097881 3,3'-Iminodipropionic acid 1.4640543 1.4631464 0.00090786954 N-Iminoethylornithine 1.430894 1.4494233 -0.018529274 imipenem 1.4502616 1.4480689 0.0021926733 Imipramine 1.5365686 1.5426596 -0.0060909977 imipramine 1.5365686 1.5427573 -0.0061885803 indene 1.6541843 1.6461215 0.0080628265 indole 1.6149057 1.6080838 0.0068219197 indoleacetic acid 1.4734988 1.4722866 0.0012121788 Indole-3-acetohydroxamic aci1.5378293 1.5412585 -0.0034291637 indomethacin 1.469834 1.4564147 0.013419238 Inosinic acid 1.4377635 1.4452788 -0.007515369 Iodic acid 1.4116334 1.4116334 1.483258E-13 iodic acid 1.4107909 1.4107909 4.1522341E-14 iodoacetic acid 1.4490278 1.4521655 -0.0031376544 iodoacetic acid 1.4494909 1.4521631 -0.0026721559 2-Iodobenzoic acid 1.4448378 1.4482296 -0.0033917383 2-iodobenzoic acid 1.4460835 1.4482273 -0.0021437097 3-Iodobenzoic acid 1.4603086 1.4546509 0.0056576268 3-Iodophenol 1.5336553 1.5260172 0.0076380712 2-Iodophenyl phosphonic acid1.4271746 1.4216391 0.005535448 3-Iodopropanoic acid 1.4630088 1.4570004 0.0060082953 ioxynil 1.4618107 1.4618107 2.509104E-14 isobutane 1.8920991 1.8819288 0.010170308 isobutylamine 1.5524347 1.5611579 -0.0087232012 Isobutyl phosphonate 1.4424925 1.4377844 0.0047080563 Isobutyric acid 1.4751016 1.464312 0.010789637 isobutyric acid 1.4748106 1.4729425 0.001868111 isocarboxazid 1.5490133 1.5372863 0.011726872 isoeugenol 1.5425866 1.5431936 -0.0006069871 Isoleucine 1.4371289 1.4372342 -0.00010524041 isoleucine 1.4372877 1.437235 0.000052620206 Isoleucine (ionic) 1.4371289 1.4454128 -0.0082838451 isolysergic acid 1.523757 1.5293112 -0.0055542393 isoniazid 1.4284719 1.4188826 0.0095892344 isonicotinamide 1.4565301 1.4619021 -0.0053719692 isonicotinic acid 1.475683 1.4736197 0.0020632264 Isonicotinohydroxamic acid 1.5165461 1.5182762 -0.0017301633 isonipecotic acid 1.4603086 1.4571915 0.0031170151 Isonitrosoacetone (INA) 1.5224547 1.5328786 -0.010423862 Isonitrosoacetophenone 1.5224547 1.5228859 -0.00043109982 Isonitrosoacetylacetone (INA1.5105559 1.5163455 -0.0057896692 Isophthalic acid 1.4542472 1.4515737 0.002673557 isophthalic acid 1.4578942 1.4515948 0.0062993192 Isopropanol 1.6180565 1.6222119 -0.0041553578 isopropanol 1.6242905 1.6222136 0.0020768375 2-Isopropoxybenzoic acid 1.4659894 1.4593803 0.0066091171 3-Isopropoxybenzoic acid 1.4646506 1.4633307 0.0013198715 4-Isopropoxybenzoic acid 1.4724758 1.4650831 0.0073926733 Isopropylamine 1.5518256 1.5567712 -0.0049454989 isopropylamine 1.5518256 1.5563477 -0.0045220111 N-Isopropylaminoacetic acid 1.4371289 1.4583843 -0.021255331 Beta-Isopropylaminopropionit1.5185246 1.5338391 -0.015314535 Isopropylammonium 1.556915 1.5285317 0.028383331 4-isopropylbenzoic acid 1.4676201 1.4631104 0.0045096427 isopropyl ether acid conjuga1.3159873 1.2955049 0.020482445 isopropylMalonic acid 1.4497993 1.4335313 0.016268078 Isopropyl Phosphonate 1.4401344 1.4424276 -0.0022933139 (Isopropylthio)acetic acid 1.4581966 1.4600549 -0.0018581321 isoquinoline 1.4791549 1.4673785 0.011776368 isovaleric acid 1.4737906 1.4707314 0.003059298 isoxazole 1.4199691 1.4351059 -0.015136749 Itaconic acid 1.460158 1.4403183 0.019839721 kainic aicd 1.4318751 1.4335374 -0.0016622188 Alpha-keto-beta-methyl valer1.4361756 1.4500474 -0.013871838 Ketoprofen 1.4683594 1.4610605 0.0072987149 Ketoprofen 1.4490278 1.4610605 -0.012032755 ketoprofen 1.4690973 1.4784642 -0.0093669873 ketorolac 1.4547048 1.4451637 0.009541125 kinetin 1.4424925 1.425715 0.016777501 Kojic acid 1.5365686 1.5274667 0.0091020586 kojic acid 1.5365686 1.5277524 0.0088162962 Lactic acid 1.4603086 1.4755054 -0.015196835 lactic acid 1.4603086 1.4749836 -0.014675057 Lathyrus factor 1.4345819 1.449517 -0.014935205 lauric acid 1.4814543 1.4764405 0.0050137113 lauryl alcohol 1.6211847 1.6255445 -0.0043598944 Leucine 1.4371289 1.4380283 -0.00089934992 Leucine (ionic) 1.4371289 1.4357134 0.0014155004 L-leucine 1.4369384 1.4380894 -0.0011509003 Levodopa 1.4371289 1.4488658 -0.011736839 levodopa 1.4364935 1.4477946 -0.011301004 levomeproma 1.5339094 1.5339094 2.4469315E-13 levorphanol 1.5388352 1.5339842 0.0048509529 lidocaine 1.5186561 1.4834598 0.035196394 linoleic acid 1.4737906 1.4761002 -0.0023095803 liothyronine 1.4345819 1.4317652 0.0028166221 Lisinopril 1.4393455 1.4322473 0.0070981896 lisinopril 1.4393455 1.4324371 0.0069083907 lithium tetramethylpiperidid1.7923974 1.7923974 3.3439918E-13 lofexidine 1.5369473 1.5369473 4.485301E-14 lombricine 1.53021 1.53021 5.4600768E-12 lonazolac 1.4668796 1.4563854 0.010494302 lorazepam 1.5797929 1.5797929 -3.4416914E-14 lornoxicam 1.4727683 1.477879 -0.0051108021 losartan 1.4843113 1.4833595 0.0009518615 Lysergic acid 1.5158845 1.5293112 -0.01342667 Lysine 1.4342624 1.4321291 0.0021332342 Lysine hydroxamic acid 1.5176024 1.506181 0.011421413 L-Lysine 1.4490278 1.4322031 0.016824808 Lysylalanine 1.4505695 1.4319048 0.018664641 Lysylalanine (ionic) 1.4505695 1.4343469 0.016222591 Lysyllysine 1.4484097 1.4317919 0.016617762 Lysyllysine (ionic) 1.4484097 1.4497784 -0.0013687646 Lysyllysyllysine 1.4457724 1.4479015 -0.0021290397 Lysyllysyllysine (ionic) 1.4457724 1.451465 -0.0056926082 Magic acid 0.30120584 0.30120584 7.138734E-14 Maleic acid 1.4302495 1.4363229 -0.0060735503 maleic hydrazide 1.4871498 1.4871498 1.5454305E-13 Malic acid 1.4533308 1.4341708 0.019159829 L-malic acid 1.4533308 1.4413761 0.011954689 Malonic acid 1.4445258 1.4467252 -0.0021993599 malonic acid 1.4448378 1.4467165 -0.001878703 Malononitrile 1.5563123 1.5367099 0.019602362 maltose 1.5687977 1.5744052 -0.005607524 Mandelic acid 1.4534836 1.4535708 -0.000087175067 mandelic acid 1.4534836 1.4535731 -0.000089466754 D-mannitol 1.5854698 1.5857847 -0.00031481241 D-mannose 1.5788776 1.5827971 -0.0039194687 MCPA 1.4491823 1.4532651 -0.0040828893 mechlorethamine 1.5018916 1.5333458 -0.031454295 mecoprop 1.4502616 1.4515727 -0.0013110271 mefluidide 1.4713036 1.4829961 -0.011692534 melamine 1.477133 1.4852777 -0.0081446934 Meldrum's Acid 1.4766985 1.4773061 -0.00060764438 Mellitic acid 1.4216173 1.424212 -0.0025947802 meloxicam 1.4636065 1.4679332 -0.0043266462 meperidine 1.5262204 1.5099677 0.016252803 mephenytoin 1.5251849 1.5199276 0.0052573597 mepivacaine 1.5145586 1.5340885 -0.019529991 Mercaptoacetic acid 1.45744 1.4524717 0.0049682562 2-Mercaptobutyric acid 1.4553142 1.4524771 0.0028370274 2-(mercaptoethyl)iminodiacet1.3590916 1.3589258 0.00016583315 2-Mercaptopropanone 1.5183929 1.5325871 -0.01419408 N-2-Mercaptopropanoylglycine1.5228459 1.5228459 -1.8651747E-14 6-mercaptopurine 1.5154872 1.5153749 0.00011225646 5-Mercaptouracil 1.4814543 1.4814543 6.6391337E-14 Mesaconic acid 1.4485643 1.443675 0.0048892437 Mesatone 1.530082 1.5336972 -0.0036152513 mescaline 1.5385839 1.5243473 0.014236588 mesoTartaric acid 1.4516454 1.4474608 0.0041846014 methacrylic acid 1.4720366 1.4655017 0.0065348865 methamphetamine 1.542462 1.5187353 0.023726789 methane 1.8633276 1.8859085 -0.022580842 methane 1.9084893 1.8859085 0.022580842 Methanediol 1.5830946 1.5830946 5.3068661E-14 methanediol 1.5830946 1.5830946 5.3068661E-14 Methanesulfonic acid 1.3502637 1.3573211 -0.0070574172 methanesulfonic acid 1.3643786 1.3573211 0.0070574172 methanethiol 1.5481536 1.5373014 0.010852165 Methanoic acid 1.4589521 1.4565773 0.0023747683 Methanol 1.6074637 1.6056708 0.0017929465 Methanol 1.6042348 1.6056708 -0.0014359589 methanol 1.6053138 1.6056708 -0.00035698756 metharbital 1.5186561 1.5059259 0.012730297 methazolamide 1.5092134 1.5074497 0.0017636956 Methionine 1.4358573 1.4342575 0.0015997736 Methionine (ionic) 1.4358573 1.4319137 0.0039435108 L-methionine 1.4358573 1.4343387 0.0015185252 methotrexate 1.4727683 1.4458288 0.026939511 methotrimeprazine 1.5339094 1.5334111 0.00049825502 2-methoxyacetic acid 1.4553142 1.4577403 -0.0024262094 Methoxyamine 1.4713036 1.4713036 -4.8183679E-14 3-methoxyaniline 1.4659894 1.4589356 0.0070538004 4-methoxyaniline 1.4823134 1.4648327 0.017480742 4-Methoxybenzenethiol 1.502165 1.502165 1.1432288E-09 4-Methoxybenzohydroxamic aci1.5339094 1.5317734 0.0021359709 4-Methoxybenzohydroxamic aci1.5305942 1.5317721 -0.0011779002 2-Methoxybenzoic acid 1.4637558 1.4632819 0.00047397695 3-Methoxybenzoic acid 1.4637558 1.4665908 -0.0028348984 4-Methoxybenzoic acid 1.4693921 1.4687572 0.00063486339 2-Methoxyethanol 1.6020688 1.6014707 0.00059805519 2-Methoxyethyliminodiacetic 1.4345819 1.4399902 -0.0054082973 2-Methoxy-4-Nitrophenyl Phos1.4237505 1.436501 -0.012750523 2-Methoxyphenol 1.5432086 1.5411086 0.002099995 3-Methoxyphenol 1.5397134 1.5390087 0.00070463208 3-Methoxyphenol 1.5397134 1.5418172 -0.0021038223 4-Methoxyphenol 1.5465527 1.5405046 0.0060480707 2-Methoxyphenyl Phosphonic a1.4339427 1.4405793 -0.0066366061 (3-methoxyphenyl)-propanoic 1.4313768 1.4684185 -0.037041739 (3-methoxyphenyl)-propenoic 1.4680637 1.463326 0.0047377902 methoxypromazine 1.5353044 1.5353853 -0.000080837621 methoxypyrazine 1.4107909 1.4248819 -0.014091014 4-Methoxypyridine N-oxide 1.4321803 1.4325427 -0.0003624509 2-Methoxypyridine 1-oxide 1.4188117 1.4173619 0.0014498094 1-Methoxypyrid-2-one 1.3747631 1.3640331 0.010730041 1-Methoxypyrid-4-one 1.4404495 1.4489576 -0.0085080406 methyclothiazide 1.5365686 1.5239698 0.012598872 Methyl acetoacetate 1.5797929 1.5651137 0.014679246 4-methylaceto-Bicyclo[2.2.2]1.4956943 1.477277 0.018417247 Methylamine 1.5517038 1.5338651 0.01783872 methylamine 1.5517038 1.5338649 0.017838955 Methylaminoacetic acid 1.4339427 1.455011 -0.021068275 N-Methylaminoacetic acid 1.43522 1.4360911 -0.00087109942 2-(Methylamino)benzoic acid 1.4814543 1.4573762 0.024078047 3-Methylaminobenzoic acid 1.4785782 1.4820681 -0.0034899164 4-(Methylamino)benzoic acid 1.4777117 1.4633033 0.014408299 2-(Methylamino)-1-phenyletha1.535431 1.533259 0.002171949 2-Methylaminopyridine 1-oxid1.4410791 1.4410765 0.0000026558885 N-methylaniline 1.4749271 1.4714371 0.0034899223 methyl anthranilate 1.4350605 1.4411625 -0.0061018844 B-Methylaspartic acid 1.4548572 1.4369992 0.017858049 2-Methylbenzenethiol 1.5002476 1.5002476 -2.2226032E-09 3-Methylbenzenethiol 1.500522 1.5079736 -0.0074515608 4-Methylbenzenethiol 1.5027112 1.5176172 -0.014905961 4-Methylbenzhydroxamic acid 1.53021 1.5355879 -0.0053778626 2-Methylbenzoic acid 1.4610603 1.4574165 0.0036436738 3-Methylbenzoic acid 1.4659894 1.4598404 0.0061489539 4-Methylbenzoic acid 1.4674721 1.4653651 0.0021070377 2-methylbutyric acid 1.4743738 1.4645638 0.0098099634 Methyl cyanamide 1.4183147 1.416079 0.0022356168 5-Methyl-1,2,3-cyclohexanetr1.5185246 1.5224054 -0.0038808149 Methyl Dihydrogen phosphate 1.4239142 1.4239142 -6.3486993E-12 4,4'-methylenediphenol 1.5538929 1.5319822 0.02191063 6-methylergoline 1.529569 1.5399214 -0.01035231 B,B-methylethylglutaric acid1.456682 1.4586724 -0.0019904918 Beta-MethylGlutaric acid 1.4661379 1.4675239 -0.0013860893 N-methylglycine 1.4369702 1.4360194 0.00095082802 1-MethylHistidine 1.4263618 1.4329833 -0.0066214809 1-Methylhistidine 1.4263618 1.4331079 -0.0067460546 methyl hydrazine 1.5168104 1.5014083 0.015402088 Methyl Hydroperoxide 1.5623025 1.531774 0.030528473 N-Methylhydroxyamine 1.4908123 1.4908123 6.2394534E-14 1-methylimidazole 1.5044819 1.5044819 1.6719959E-13 2-methylimidazole 1.5165592 1.518622 -0.0020626802 Methyliminodiacetic acid 1.4442136 1.4403297 0.0038839858 2-methylindole 1.3946409 1.3946409 -3.0870861E-12 3-methylindole 1.33447 1.33447 3.2240877E-12 3-methylisoquinoline 1.4863002 1.4863002 5.4320468E-09 methylisothiocyanate 1.5717182 1.5717182 5.6621374E-14 S-Methyl-L-cysteine 1.5282842 1.5282842 -1.1990409E-14 MethylMalonic acid 1.4470155 1.46664 -0.019624529 Methylmethoxyamine 1.4734988 1.4734988 -6.1506356E-14 N-Methylmorpholine 1.5102878 1.5196823 -0.0093945581 1-Methyl-2-n-butylpyrrolidin1.5470458 1.5549473 -0.0079013593 1-Methyl-2-n-butylpyrroline 1.5670359 1.5512332 0.015802719 methyl nitrite 1.5269955 1.5455834 -0.018587807 Methyl Paraben 1.5246662 1.5265299 -0.001863664 N-Methylphenethylamine 1.5479077 1.539852 0.0080556758 methylphenidate 1.5285414 1.5341264 -0.0055849021 3-methylphenol 1.5451934 1.5510098 -0.0058163693 2-(4-methylphenyl)-1H-indene1.6532203 1.6532203 5.9507954E-14 2-Methylphenyl phosphonic ac1.4329823 1.4348238 -0.001841421 Methyl Phosphonate 1.4369702 1.4363471 0.00062307599 Methylphosphonium ion 1.4424925 1.4424925 1.4166446E-13 1-methylpiperidine 1.5450696 1.5476444 -0.0025748122 2-Methylpiperidine 1.5561916 1.5771095 -0.020917866 2-Methyl-2-piperidin-1-ylpro1.5342903 1.5382867 -0.003996348 2-methyl-2-propanol 1.6454302 1.6343427 0.011087542 2-methylpyridine 1.4908123 1.4890758 0.0017365341 4-methylpyridine 1.4910928 1.4830635 0.0080292681 3-Methylpyridine 1-oxide 1.416321 1.4148978 0.0014233066 4-Methylpyridine 1-oxide 1.419804 1.420827 -0.0010230824 N-methylpyrrole 1.3394675 1.3394675 2.200462E-13 Methyl Red 1.4413936 1.44988 -0.008486337 methyl salicylate 1.542462 1.5348856 0.0075764307 2-(methylsulfonyl)acetic aci1.4371289 1.4554189 -0.018290043 3-(methylsulfonyl)benzoic ac1.4569854 1.4598943 -0.0029089523 4-(methylsulfonyl)benzoic ac1.4551618 1.4621247 -0.0069628349 3-Methylsulfonylphenol 1.5356841 1.5429367 -0.0072526843 3-Methylsulfonylphenol 1.523757 1.5356177 -0.011860695 4-Methylsulfonylphenol 1.5162816 1.5347912 -0.018509684 methyl tert-butyl ether 1.3283961 1.3283961 2.0961011E-13 (Methylthio)acetic acid 1.4577428 1.4563358 0.0014069882 2-Methylthioethyliminodiacet1.4329823 1.4253412 0.0076409928 3-(Methylthio)phenol 1.5382068 1.5382091 -0.0000022970119 4-(Methylthio)phenol 1.5382068 1.537323 0.00088377099 methyltrimethoxysilane 1.3861566 1.3861566 -1.1435297E-13 N-Methyltyramine 1.5360634 1.5238112 0.01225213 O-Methyltyrosine ethyl ester1.5093478 1.4934449 0.015902916 metoclopramide 1.5349244 1.5287323 0.0061920467 metosulam 1.474228 1.4810615 -0.006833449 metribuzin 1.4149868 1.4149868 8.4821039E-14 metsulfuron-methyl 1.4569854 1.4573088 -0.00032342257 minaline 1.5742722 1.5742722 7.7065021E-12 minoxidil 1.4714503 1.4714503 -1.4988011E-13 mitomycin C 1.554499 1.5498006 0.0046983003 mofezolac 1.4517989 1.4587446 -0.0069457344 monopotassium phosphate 1.5078667 1.5078667 3.9834802E-13 moracizine 1.4969409 1.468001 0.028939867 morphine 1.5212795 1.5292938 -0.0080143353 morpholine 1.5249516 1.5238686 0.001083033 Morpholine 1.5232366 1.5238701 -0.00063351903 Morpholine 1.523757 1.5242065 -0.00044951396 Morpholine cation 1.5232366 1.5232366 -4.0856207E-14 moxisylyte 1.527898 1.5406734 -0.012775337 MSMA 1.4639051 1.4639051 -8.2156504E-15 muramic acid 1.4522589 1.4469998 0.0052591655 mycobacidin 1.4785782 1.4759158 0.0026623642 NAA 1.4658408 1.4569426 0.0088982908 nabilone 1.5854698 1.581091 0.0043788087 NADP 1.46091 1.4514365 0.0094734374 nalidixic acid 1.5263498 1.5233525 0.0029972242 1-naphthaleneacetic acid 1.4658408 1.4569426 0.0088982908 2-naphthaleneacetic acid 1.4661379 1.4577166 0.0084213205 Naphthalene-1-carboxylic aci1.4577428 1.4582657 -0.00052283116 naphthalene-2-carboxylic aci1.4649485 1.4561597 0.0087887468 1-Naphthohydroxamic acid 1.5145586 1.522483 -0.0079245148 1-naphthol 1.5358106 1.5428723 -0.0070617762 2-naphthol 1.5379552 1.5190027 0.018952468 1-naphthylamine 1.4612105 1.4437784 0.017432049 2-naphthylamine 1.4647996 1.4592234 0.0055762101 naproxen 1.4646506 1.4790723 -0.014421744 naptalam 1.4713036 1.4567382 0.014565358 natamycin 1.4560745 1.4487195 0.0073550879 Neopentylamine 1.546676 1.5452924 0.0013835955 Neopentyl Phosphonate 1.4446819 1.4360923 0.0085896365 nicotinamide 1.4525654 1.475197 -0.022631429 nicotine 1.4487188 1.4488697 -0.00015087107 nicotinic acid [niacin] 1.4734988 1.4725112 0.00098761218 Nicotinohydroxamic acid 1.5224547 1.5124381 0.01001672 nikethamide 1.4548572 1.4648912 -0.010033949 nipecotic acid 1.4540946 1.460023 -0.0059284479 nithiazide 1.5092134 1.5368137 -0.027600266 Nitourea 1.4708632 1.4708632 8.8151708E-14 nitracrine 1.4976318 1.482035 0.015596751 Nitramide 1.505839 1.5277172 -0.021878233 Nitric acid 1.3747631 1.3738436 0.00091963186 nitric acid 1.372927 1.3738465 -0.00091963186 Nitrilodiacetonitrile 1.4808805 1.4804496 0.00043097881 Nitrilotriacetic acid 1.4476357 1.4408993 0.0067364224 Nitrilotriacetonitrile 1.416654 1.4042947 0.012359288 Nitrioliophenylmethane 1.1761147 1.1761147 1.2431034E-10 Nitroacetic acid 1.426199 1.4261999 -0.00000091618773 nitroacetic acid 1.426199 1.4261981 0.0000009161879 2-nitroaniline 1.3930627 1.4043928 -0.011330164 4-nitroaniline 1.4151539 1.4152992 -0.00014528159 3-Nitrobenzenesulfinic acid 1.4294424 1.4105095 0.018932886 3-Nitrobenzenethiol 1.4805934 1.4815658 -0.00097239926 4-Nitrobenzohydroxamic acid 1.5194448 1.5154657 0.0039791325 2-Nitrobenzoic acid 1.4341025 1.4377304 -0.0036278986 2-nitrobenzoic acid 1.4341025 1.4304746 0.0036278986 3-Nitrobenzoic acid 1.4385551 1.4477249 -0.0091697769 3-nitrobenzoic acid 1.4385551 1.4477093 -0.0091541857 4-Nitrobenzoic acid 1.4537892 1.4571259 -0.0033366552 4-nitrobenzoic acid 1.4539419 1.457126 -0.0031840384 2-Nitro-4-chlorophenol 1.49777 1.4709407 0.026829178 nitroethane 1.5263498 1.5428326 -0.016482899 nitrofurantoin 1.5078667 1.5080829 -0.00021606976 nitrofurazone 1.5440781 1.5263829 0.017695155 Nitromethane 1.5563123 1.5406226 0.015689688 nitromethane 1.5465527 1.5406226 0.0059300731 2-Nitrophenol 1.5082712 1.5082668 0.0000044042895 2-nitrophenol 1.5082712 1.5082756 -0.0000044034073 3-Nitrophenol 1.523757 1.5183598 0.0053972113 3-nitrophenol 1.5232366 1.5183635 0.0048731104 4-Nitrophenol 1.506516 1.5242351 -0.017719142 4-nitrophenol 1.5071919 1.5242131 -0.017021211 2-Nitrophenyl phosphonic aci1.422439 1.4233623 -0.00092328264 1-nitropropane 1.5312337 1.5422161 -0.01098231 2-nitropropane 1.5142928 1.5142928 -2.056133E-13 4-Nitropyridine 1-oxide 1.367371 1.367371 1.110223E-13 4-Nitrosophenol 1.4962487 1.5263531 -0.030104328 Nitrourethane 1.4514918 1.4633899 -0.011898072 Nitrous acid 1.4516454 1.4516454 1.5476509E-13 nitrous acid 1.4533001 1.4533001 3.1530334E-14 2,2,3,3,4,4,5,5,5-nonafluoro1.5605141 1.5654297 -0.0049156309 n-Nonylamine 1.5332738 1.5390145 -0.0057406472 Norepinephrine 1.525703 1.5290792 -0.0033761624 norepinephrine 1.5260912 1.5286143 -0.0025230758 Norfenefrine 1.5272535 1.5330757 -0.0058220848 Norfloxacin 1.4969409 1.5001465 -0.0032056679 Norleucine 1.4376049 1.4343343 0.0032706482 Norleucine (ionic) 1.4376049 1.4349092 0.0026957048 L-norleucine 1.4370655 1.4358275 0.0012379627 normetanephrine 1.529184 1.5296876 -0.0005035855 normorphine 1.5415894 1.5475345 -0.0059450692 Norvaline 1.4371289 1.4357435 0.0013854568 Norvaline (ionic) 1.4371289 1.433691 0.0034379226 L-norvaline 1.4368113 1.4358141 0.00099723716 novobiocin 1.4668796 1.4569248 0.0099548167 Beta-n-propylglutaric acid 1.4670278 1.4671805 -0.00015263895 octanoic acid 1.4755377 1.4755086 0.000029094386 Octopamine 1.5290556 1.5322728 -0.0032172448 octopamine 1.5290556 1.5322863 -0.0032306551 octopine 1.4209588 1.4322001 -0.011241344 D-octopine 1.4209588 1.4212735 -0.00031476628 Octylamine 1.5364424 1.5385734 -0.0021310204 oleandomycin 1.5294408 1.5206553 0.0087854601 omphalotin 1.5680939 1.5680939 2.2315483E-13 Orange G 1.5623025 1.5623025 1.4677148E-13 ornithine 1.4304106 1.4292414 0.0011691916 orphenadrine 1.5303382 1.5303382 6.0821317E-09 Orthoperiodic acid 1.4255475 1.4255475 1.1435297E-13 Orthotelluric acid 1.4941659 1.4941659 1.1413093E-13 oryzalin 1.5365686 1.5365686 4.1078252E-14 oxacillin 1.4428059 1.4526461 -0.0098401634 Oxalic acid 1.4188117 1.4359396 -0.017127885 Oxaloacetic acid 1.440292 1.4391557 0.0011363192 oxasulfuron 1.4785782 1.481938 -0.0033598361 oxolinic acid 1.5033931 1.4847558 0.018637398 3-oxo-3-phenoxypropanoic aci1.4525654 1.4722517 -0.019686216 Oxostibinous acid 1.5563123 1.5563123 -7.9936058E-15 Oxyacetone phosphate 1.4276615 1.4210039 0.006657551 oxymetazoline 1.5552253 1.5406797 0.014545457 oxymorphone 1.5207561 1.537267 -0.016510848 oxyphenisatine 1.5368589 1.541629 -0.0047700219 oxytetracycline 1.4513383 1.4464287 0.0049095992 palmitamine 1.5515819 1.5396175 0.011964322 palmitic acid 1.4739366 1.4763281 -0.0023916604 pantoprazole 1.4612105 1.4693443 -0.0081338035 pantothenic acid 1.4685069 1.4682714 0.00023565834 papaverine 1.5194448 1.5195059 -0.000060985894 pelargonic acid 1.4764086 1.4757643 0.00064434606 pempidine 1.5593177 1.5579039 0.0014138028 penconazole 1.4234231 1.4234231 1.9095836E-14 d-penicillamine 1.4281479 1.4350867 -0.006938763 Penicillin V 1.4424925 1.4525189 -0.010026517 pentachlorophenol 1.4727683 1.4888541 -0.016085761 2,2,3,3,4,4,5,5,6,6,7,7,8,8,1.5605141 1.5654392 -0.0049251742 Pentaerythritol 1.5921857 1.5441166 0.048069138 2,2,3,3,3-Pentafluoropropan-1.5605141 1.5654891 -0.0049749385 3-pentanone 1.6483679 1.6459143 0.0024536224 3-Pentanone 1.6434606 1.6459143 -0.0024536224 pentazocine 1.5299538 1.5412023 -0.011248536 pentobarbital 1.5199698 1.524302 -0.0043321424 pentostatin 1.4800186 1.4800186 3.8413717E-14 4-n-Pentoxybenzoic acid 1.4705694 1.4780521 -0.0074827317 Pentylamine 1.543954 1.5608478 -0.016893821 n-Pentylamine 1.5520694 1.5608478 -0.0087784156 Pentyl-1,5-diamine 1.548645 1.5346696 0.013975313 Peracetic acid 1.5211487 1.5315585 -0.010409882 perazine 1.5191821 1.535796 -0.016613988 Perchloric acid 1.1761147 1.1761147 -4.6629367E-15 perchloric acid 1.1761147 1.1761147 -4.6629367E-15 perfluorononanoic acid 1.3979541 1.3979541 5.5511151E-15 perfluorooctanoic acid 1.3979541 1.3979541 -7.2164497E-14 Perindopril 1.4471706 1.4476414 -0.00047078697 Peroxyacetic acid 1.5211487 1.5315585 -0.010409882 Peroxydiphosphoric acid 1.4797308 1.4486128 0.031118099 Peroxyformic acid 1.506516 1.5243102 -0.017794192 Peroxymonosulfuric acid 1.5365686 1.5061443 0.030424379 Peroxy-n-butyric acid 1.5211487 1.5316164 -0.010467784 peroxyphosphoric acid 1.4631582 1.4690572 -0.0058989371 peroxyphosphoric acid (Ref. 1.4749562 1.4690572 0.0058989371 Peroxypropionic acid 1.5198386 1.5322043 -0.012365631 perphenazine 1.5177343 1.5266088 -0.0088745449 phenamiphos 1.5502383 1.5378382 0.012400097 Phenazine 1.4188117 1.4347749 -0.015963152 phencyclidine 1.5223243 1.5223243 -6.8409056E-11 Phenethylamine 1.5413396 1.5400387 0.0013009971 phenethylamine 1.5435815 1.5400329 0.0035486764 phenethyl propionate 1.4481002 1.4481002 5.2409188E-12 Phenobarbital 1.5105559 1.5323023 -0.021746334 phenobarbital 1.5092134 1.5261246 -0.01691119 Phenol 1.5434573 1.5486006 -0.0051432638 Phenol 1.5437057 1.5485981 -0.0048923749 phenol 1.5440036 1.5485829 -0.0045792796 phenolphthalein 1.5403396 1.5403244 0.000015184057 phenol red 1.5195762 1.5122302 0.0073459307 phenothiazine 1.4396613 1.4396613 -8.4667828E-12 Phenoxyacetic acid 1.4490278 1.4560766 -0.0070487601 2-Phenoxybenzoic acid 1.4553142 1.4530327 0.0022813187 3-Phenoxybenzoic acid 1.4616607 1.4515129 0.010147768 4-Phenoxybenzoic acid 1.4701283 1.4587333 0.011394971 phenylacetic acid 1.4670278 1.4670278 1.1133561E-10 Phenylacetylene 1.6812485 1.6812489 -0.00000037936096 Phenylalanine 1.4286338 1.4355484 -0.0069146529 D-phenylalanine 1.4189773 1.4356456 -0.016668348 Phenylalanine (ionic) 1.4286338 1.4231609 0.0054728366 L-phenylalanine 1.4189773 1.4356455 -0.016668195 Phenylazanium 1.4713036 1.4583747 0.012928804 2-Phenylbenzoic acid 1.4542472 1.4514077 0.0028395697 phenylbutazone 1.469834 1.469834 4.1548334E-09 4-Phenylbutylamine 1.5490133 1.5386251 0.010388024 Phenyl Carbonic acid 1.4653949 1.4528093 0.01258551 p-phenylenediamine 1.4936087 1.4637847 0.02982402 phenylephrine 1.5311059 1.5340607 -0.0029547673 Phenylethenyl phosphonate 1.4313768 1.4411368 -0.0097600194 2-Phenylethylamine 1.5419636 1.5400387 0.0019248794 phenylmethylbarbituric acid 1.5149567 1.5318208 -0.016864069 N-phenylnicotinohydroxamic a1.5185246 1.518448 0.00007657431 Phenylpentylamine 1.5501159 1.5649698 -0.014853827 2-phenylphenol 1.5432086 1.5535792 -0.010370538 3-Phenylphenol 1.5389607 1.5395474 -0.00058668043 4-Phenylphenol 1.5379552 1.5289874 0.008967801 o-phenylphenol 1.5437057 1.5627593 -0.019053556 phenylpropanoic acid 1.472183 1.4760855 -0.003902518 3-phenylpropanol 1.6123686 1.6133204 -0.0009518615 phenylpropanolamine 1.5370734 1.5330545 0.0040189121 3-Phenylpropylamine 1.5465527 1.5388012 0.0077514825 2-phenylpyridine 1.4695394 1.4572676 0.012271788 3-phenylpyridine 1.474228 1.5150213 -0.040793248 phenylsulfinylacetic acid 1.4418648 1.4564502 -0.014585359 phenylsulfonylacetic acid 1.4418648 1.455457 -0.013592034 (Phenylthio)acetic acid 1.4551618 1.4570847 -0.0019227812 Phenytoin 1.5224547 1.5134881 0.0089667784 phenytoin 1.5228459 1.513768 0.0090778926 Phosphate 1.430894 1.430894 4.1033843E-13 Phosphoenolpyruvic acid 1.4548572 1.4590194 -0.0041621667 2-phosphoglyceric acid 1.4219462 1.4356388 -0.01369263 3-phosphoglyceric acid 1.4219462 1.4178911 0.0040549245 Phosphonium 1.0414246 1.0414246 -3.6859404E-14 phosphonium cation 1.0414246 1.0414246 -3.6859404E-14 2-Phosphonoethyliminodiaceti1.4305718 1.4408045 -0.01023268 Phosphonomethanminium 1.4369702 1.4278431 0.0091271363 Phosphonous acid 1.4313768 1.4313768 2.3536728E-14 Phosphopyruvic acid 1.4548572 1.4590194 -0.0041621667 Phosphoramidic acid 1.5471691 1.481078 0.066091113 Phosphoramidic acid (ionic) 1.5471691 1.481078 0.066091113 Phosphoric acid 1.4333026 1.4335268 -0.00022407097 phosphoric acid 1.4337507 1.4335268 0.00022407097 Phosphorous acid 1.4313768 1.4313768 8.3710816E-14 Phthalic acid 1.4463944 1.44649 -0.000095709722 phthalic acid 1.4434321 1.4464942 -0.0030620636 Phthalimide 1.5224547 1.5253229 -0.0028681408 phthalimide 1.5224547 1.525404 -0.0029492057 picolinic acid 1.4827423 1.4888018 -0.0060595777 Picolinohydroxamic acid 1.5250553 1.4968437 0.028211581 picric acid 1.4045055 1.4189898 -0.014484252 pilocarpine 1.502165 1.519732 -0.017567085 pimozide 1.5267373 1.5059955 0.020741779 pinnatanine 1.5327647 1.5327647 -7.4162898E-14 pipamazine 1.5263498 1.5280434 -0.0016935914 piperalin 1.53021 1.53021 7.327472E-15 Piperazine 1.4814543 1.5148423 -0.033388011 piperazine 1.5415894 1.5143729 0.027216369 Piperidine 1.5589582 1.5584451 0.00051305699 piperidine 1.559677 1.5584451 0.0012318734 pirimicarb 1.4704224 1.4904538 -0.020031491 pirimiphos methyl 1.4580455 1.4482405 0.009804952 piroxicam 1.4955555 1.4986575 -0.0031018713 potassium bicarbonate 1.5481414 1.5481414 1.7985613E-14 potassium hydroxide 1.5854698 1.5854698 4.3298698E-14 potassium phosphate, dibasic1.572881 1.5731432 -0.00026222816 potassium tert-butoxide 1.6232576 1.6232576 1.7230661E-13 Prehnitic acid 1.4374462 1.4306859 0.0067604436 procaine 1.5191821 1.5191821 1.3207213E-12 prochlorperazine 1.5198386 1.535652 -0.015813474 Proline 1.4312159 1.448911 -0.017695019 Proline (ionic) 1.4312159 1.4429536 -0.011737638 L-proline 1.4305718 1.4489232 -0.018351369 promethazine 1.5327647 1.5413405 -0.0085757663 prometon 1.4668796 1.4663917 0.00048793081 propagermanium 1.4563783 1.4521489 0.0042294525 propane 1.8808182 1.8808182 1.418865E-13 2-propanethiol 1.5546201 1.5396301 0.014989985 n-propanoic acid 1.4753923 1.4637951 0.011597253 1-propanol 1.6138504 1.6170436 -0.0031932506 2-propanol 1.6242905 1.6222119 0.0020785204 Propargyl alcohol 1.5860335 1.5860333 0.00000020203134 propazine 1.4265244 1.4253739 0.0011504926 propene 1.832514 1.832514 1.110223E-15 Prop-1-ene-2-thiol 1.5166782 1.5455089 -0.028830569 propenoic acid 1.4661379 1.4641989 0.0019389555 Propenol 1.6076782 1.6075709 0.00010720459 propionic acid 1.4753197 1.4637951 0.011524577 Propionohydroxamic acid 1.5373255 1.5328014 0.0045241057 propofol 1.5575169 1.5535074 0.0040094685 Propoxyacetic acid 1.4571369 1.4616265 -0.0044896142 2-n-propoxybenzoic acid 1.4659894 1.4643996 0.0015898051 3-n-propoxybenzoic acid 1.4653949 1.4624386 0.0029563545 4-n-propoxybenzoic acid 1.4692447 1.4699771 -0.00073248596 propranolol 1.5368211 1.5542169 -0.017395815 n-Propylamine 1.5506051 1.5396216 0.010983542 n-propylamine 1.5506051 1.5396235 0.010981603 N-n-propylaminoacetic acid 1.4353794 1.4576936 -0.022314213 n-propyl 4-aminobenzoate 1.4391875 1.4506608 -0.011473264 n-Propyl Dihydrogen Phosphat1.4294424 1.4394017 -0.0099593997 Propylenediamine 1.5520694 1.5342646 0.017804833 propylene glycol 1.6009817 1.6009817 1.3677948E-13 n-PropylMalonic acid 1.446239 1.4362454 0.0099935066 n-Propyl Phosphonate 1.4385551 1.4362111 0.0023441052 1-n-Propylpiperidine 1.5499935 1.5406402 0.0093533061 (n-Propylthio)acetic acid 1.4589521 1.4579905 0.00096158899 Protocatechuic acid 1.4695394 1.4626496 0.0068898443 Proton sponge 1.204142 1.2057471 -0.0016051109 Purine 1.4377635 1.4377635 -1.4210855E-14 putreanine 1.4502616 1.4646199 -0.014358346 Pyrazine 1.416654 1.4029231 0.013730921 pyrazole 1.5932951 1.5847986 0.008496508 beta-Pyrazol-1-ylalanine 1.4345819 1.4525461 -0.017964283 Pyridine 1.4791549 1.490079 -0.010924135 Pyridine 1.4800186 1.4759334 0.0040852134 pyridine 1.4804498 1.4759334 0.004516406 Pyridine-4-aldoxime dodeciod1.5250553 1.5255969 -0.00054151379 Pyridine-2-aldoxime methiodi1.5185246 1.5040466 0.014478088 Pyridine-4-aldoxime methiodi1.5250553 1.5161395 0.0089157773 Pyridine-4-aldoxime pentiodi1.5250553 1.5250553 -6.0178529E-12 Pyrimidine 1.4183147 1.4188497 -0.00053501414 Pyroglutamic acid 1.4521056 1.4393884 0.012717314 Pyromellitic acid 1.4300882 1.4421148 -0.01202676 Pyrophosphoric acid 1.4235867 1.4000744 0.023512468 pyrrole 1.6180565 1.6341641 -0.016107487 Pyrrolidine 1.5595572 1.5587734 0.00078386214 Pyrrolidine 1.5595572 1.5591103 0.00044695372 pyrrolidine 1.5595572 1.5586917 0.00086553284 2-pyrrolidone 1.5987993 1.5987993 2.7089442E-14 Pyruvic acid 1.4393455 1.4519567 -0.012611322 Quinazoline 1.4519523 1.4728646 -0.02091239 quinclorac 1.4674721 1.4421394 0.025332715 quinidine 1.5258324 1.5105858 0.015246652 quinine 1.4781451 1.4911207 -0.012975601 quinmerac 1.4670278 1.4513584 0.015669437 Quinoline 1.475683 1.4741101 0.0015727842 Quinoxaline 1.4082537 1.4106598 -0.0024061317 Quinuclidine 1.5563123 1.5635885 -0.0072762868 Resorcinol 1.5370734 1.5400566 -0.0029832139 resorcinol 1.5355575 1.5400329 -0.0044753714 ropivacaine 1.5206251 1.5151147 0.005510448 saccharin 1.4201342 1.4201342 -3.4638958E-14 saccharopine 1.4409218 1.4534857 -0.012563926 Salicyl alcohol 1.5430843 1.54169 0.0013943614 Salicylaldoxime 1.5340364 1.5291425 0.0048938426 Salicylhydroxamic acid 1.5109578 1.5226104 -0.011652618 Salicylhydroxamic acid Ref. 1.5094823 1.5226104 -0.013128177 Salicylic acid 1.4468603 1.4556837 -0.0088234004 Salicylic acid 1.4471706 1.4556837 -0.0085130874 salicylic acid 1.446705 1.4590338 -0.012328845 Sarcosine 1.4350605 1.4360911 -0.0010305566 sarcosine 1.4369702 1.4360194 0.00095082802 sec-Butoxyacetic acid 1.45744 1.45744 3.7747583E-14 sec-Butylamine 1.5509716 1.545419 0.0055526774 sec-butylamine 1.5509716 1.5454912 0.0054803956 sec-Butyl Phosphonate 1.4431192 1.4480319 -0.0049128211 Selenic acid 1.4265244 1.4265244 4.7295501E-14 Selenious acid 1.4409218 1.4409218 1.8762769E-13 Serine 1.4347415 1.4387811 -0.0040397136 Serine (ionic) 1.4347415 1.4283335 0.0064079212 L-serine 1.4347415 1.439064 -0.0043225694 sethoxydim 1.4713036 1.4644153 0.0068883216 silicic acid 1.5420883 1.5182772 0.023811048 simazine 1.4252213 1.4226218 0.0025994012 sodium bicarbonate 1.5481414 1.5481414 9.5035091E-14 sodium bisulfate 1.4312159 1.4312159 1.0746959E-13 sodium cacodylate 1.4954168 1.4954168 6.5947248E-14 sodium formate 1.5145586 1.5145586 1.5210055E-13 sodium hydroxymethane sulfon1.5040739 1.5040739 5.8619776E-14 sorbic acid 1.4736447 1.4730377 0.0006069871 sorbitol 1.5862588 1.5542378 0.032020941 stearamine 1.5520694 1.5394808 0.012588583 Succinic acid 1.4652462 1.4652964 -0.000050199484 succinimide 1.5378293 1.5360212 0.001808013 O-Succinylhomoserine 1.4683594 1.4889216 -0.020562297 sucrose 1.5754281 1.5560893 0.019338896 N-2-sufloethyliminodiacetic 1.4300882 1.4201231 0.0099649988 Sulfamic acid 1.4149868 1.481078 -0.066091113 Sulfamic acid (ionic) 1.4149868 1.481078 -0.066091113 sulfanilamide 1.5512159 1.5399287 0.011287204 sulfanilic acid 1.4524122 1.4524122 1.4576251E-10 Sulfathiazole 1.506516 1.5037022 0.0028137686 sulfathiazole 1.5078667 1.5033545 0.0045122467 sulfentrazone 1.4991481 1.5058712 -0.0067230379 B-Sulfinyl-a-aminopropionic 1.4329823 1.4492419 -0.01625956 B-Sulfo-a-aminopropionic aci1.4296039 1.4295932 0.000010710452 sulfur dioxide 1.4283099 1.4283099 3.4194869E-14 sulfuric acid 1.3424387 1.3424387 1.0946799E-13 sulfuric acid 1.3424387 1.3424387 1.0946799E-13 sulfurous acid 1.4297653 1.4297653 1.1435297E-13 sulfurous acid 1.4290706 1.4290706 1.6919799E-13 sulindac 1.4727683 1.4713383 0.0014300116 Synephrine 1.5266082 1.5321517 -0.005543564 synephrine 1.53021 1.5322493 -0.0020392998 tamoxifen 1.529569 1.5416232 -0.012054206 Tartaric acid 1.4470155 1.4474608 -0.00044531454 L-tartaric acid 1.4481002 1.454793 -0.0066927234 Taurine 1.4232591 1.4028941 0.020365063 taurine 1.3927112 1.4028938 -0.010182532 Taurine (ionic) 1.4232591 1.4232591 -1.110223E-14 tebuconazole 1.4361756 1.4361756 1.4477308E-13 Tellanyl 1.477133 1.4534121 0.023720937 Telluric acid 1.4424925 1.4424925 1.0724754E-13 teniposide 1.5456882 1.5264183 0.019269794 Terephthalic acid 1.4550096 1.4578118 -0.0028023126 terephthalic acid 1.4550096 1.457809 -0.0027994113 tert-Butane 1.8920991 1.8819275 0.010171579 tert-Butanol 1.6232576 1.6343452 -0.011087542 tert-butylacetate 1.6946123 1.6946123 1.7430501E-13 2-tert-butylphenol 1.5475385 1.5606194 -0.01308075 4-tert-butylphenol 1.5469227 1.5395765 0.0073460792 4-tert-butylphenol 1.5488905 1.5395734 0.009317019 tetracaine 1.5236269 1.5281075 -0.0044805412 1,1,1,2,2,3,3,5,5,6,6,7,7,7-1.5514599 1.5235676 0.027892306 n-Tetradecylamine 1.535937 1.5394068 -0.0034697487 tetraethylenepentamine 1.5400892 1.5305647 0.0095245391 2,2,3,3-tetrafluoropropan-1-1.5603946 1.564573 -0.004178443 tetrahydrofuran 1.36023 1.3674029 -0.0071729166 Tetrametaphosphate 1.4431192 1.4601035 -0.016984381 2,3,4,5-Tetramethylbenzoic a1.4656923 1.4582363 0.0074559585 2,3,4,6-Tetramethylbenzoic a1.4624101 1.4525646 0.0098455856 2,3,5,6-Tetramethylbenzoic a1.4551618 1.4527864 0.0023754288 theobromine 1.5428355 1.5369962 0.0058392896 theophylline 1.5285414 1.5285414 -5.837153E-11 thiabendazole 1.4718901 1.4664792 0.005410925 Thiocyanatoacetic acid 1.4560745 1.4574056 -0.0013310742 Thiocyanic acid 1.4624101 1.4624101 2.1538327E-14 thiocyanic acid 1.4624101 1.4624101 2.1538327E-14 thiodipropionic acid 1.4640543 1.4657031 -0.0016488531 2-Thiolhistidine 1.4287956 1.4398054 -0.011009734 thiopental 1.5125618 1.5260482 -0.013486375 Thiophenol 1.4983218 1.493531 0.0047906749 thiophenol 1.4999043 1.4935217 0.0063826763 thiopropazate 1.5092134 1.5021292 0.007084162 Thiosulfuric acid 1.4082537 1.4082537 1.1768364E-13 thiosulfuric acid 1.4082537 1.4082537 1.1768364E-13 thiourea 1.431859 1.4319086 -0.000049493763 Threonine 1.4413936 1.4576153 -0.016221678 Threonine (ionic) 1.4413936 1.4400249 0.0013687646 L-threonine 1.4857329 1.4757993 0.0099335723 thymol 1.5517038 1.5438681 0.0078357542 L-thyroxine 1.4345819 1.4320689 0.0025129386 tiapride 1.5332738 1.5329039 0.00036985482 timolol 1.5341634 1.5382493 -0.0040858728 Tolbutamide 1.479443 1.4806209 -0.0011778525 tolbutamide 1.479443 1.4782652 0.0011778525 tolonidine 1.5366949 1.5366949 7.7271523E-14 Toluene 1.8195493 1.8195492 5.8529444E-09 4-toluenesulfinic acid 1.4312159 1.437898 -0.0066821594 p-toluidine 1.4785782 1.4809912 -0.0024130095 2-(4-Tolyl)pyrrolidine 1.5442022 1.5767852 -0.032583069 2-(4-Tolyl)pyrroline 1.5130951 1.4985209 0.014574273 1-Tosylpiperazine 1.5104218 1.5072498 0.0031719266 tralkoxydim 1.4668796 1.468771 -0.0018913031 tramadol 1.5366949 1.5375482 -0.00085331721 trans-aconitic acid 1.4440575 1.4302562 0.013801231 trans-butenedioic acid 1.4474807 1.44591 0.0015707447 trans-butenoic acid 1.472622 1.4643822 0.0082398197 trans-caronic acid 1.4597062 1.4614949 -0.0017887027 trans-chloropropenoic acid 1.4521056 1.4639053 -0.011799694 trans-cinnamic acid 1.4689498 1.4630673 0.0058824136 1,3-trans-cyclobutanedicarbo1.4595555 1.4622715 -0.0027159299 1,2-trans-cyclohexanedicarbo1.4650973 1.4619591 0.0031382295 1,4-trans-cyclohexanedicarbo1.4650973 1.4656117 -0.00051429664 1,3-trans-cyclopentanedicarb1.4683594 1.4621568 0.0062025683 1,2-trans-cyclopropanedicarb1.4571369 1.4612538 -0.0041168756 trans-1,2-dihydroxycyclohexa1.4724758 1.4816028 -0.009127032 trans-1,3-dihydroxycyclohexa1.4745195 1.4814447 -0.0069252416 trans-1,4-dihydroxycyclohexa1.4724758 1.4642032 0.0082724532 trans-2,3-diiminobutane 1.5275115 1.5467113 -0.019199815 trans-ethylene oxide dicarbo1.4302495 1.4127867 0.017462663 trans-2-methylpropenoic acid1.4774224 1.4721513 0.0052711237 trans-phenylpropenoic acid 1.4689498 1.4645855 0.004364206 Triallylamine 1.5225852 1.5395713 -0.016986068 triazabicyclodecene 1.6042348 1.6042348 2.1049829E-13 triazolium 1.4393455 1.4393455 2.3536728E-14 1,2,4-triazole 1.5477847 1.532948 0.014836609 tribromoacetic acid 1.4092704 1.4092704 8.3932861E-14 Trichloroacetic acid 1.4091011 1.4133993 -0.0042982581 Trichloroacetic acid 1.4199691 1.4134028 0.0065663699 trichloroacetic acid 1.411128 1.4133962 -0.002268112 2,3,6-trichlorobenzoic acid 1.4287956 1.4344002 -0.0056045824 Trichloroethanol (ref. 64) 1.5710192 1.5659466 0.0050725089 Trichloroethanol (ref. 65) 1.5658574 1.5659466 -0.000089231711 Trichloromethyl Phosphonate 1.4253844 1.4290257 -0.0036412419 tricholomic acid 1.4913731 1.4848818 0.0064912662 tricine 1.4361756 1.4658775 -0.029701959 triclopyr 1.4421788 1.4370828 0.0050960449 n-tridecylamine 1.535937 1.5394107 -0.0034737862 triethanolamine 1.5153811 1.5433497 -0.027968593 Triethylamine 1.5520694 1.5677058 -0.015636399 triethylamine 1.5536501 1.547037 0.0066131307 Triethylammonium 1.5532858 1.5335268 0.019759096 Triethylammonium (2nd entry)1.5532858 1.5335268 0.019759096 Triethylenediamine 1.5289271 1.5306528 -0.0017256603 triethylsilanol 1.5865964 1.5865964 1.3233858E-13 triflic acid 1.0414246 1.041423 0.0000016776453 Trifluoroacetic acid 1.3935894 1.406284 -0.012694528 trifluoroacetic acid 1.3935894 1.3995478 -0.0059583429 2,2,2-Trifluoroacetic acid 1.4019312 1.3995537 0.0023775555 2,2,2-Trifluoroacetic acid 1.4031345 1.3995537 0.0035807875 3,3,3-Trifluorobutan-1-ol 1.5786484 1.5582901 0.020358371 3,3,3-Trifluoro-2,2-Dimethyl1.5634907 1.5754527 -0.011961994 2,2,2-trifluoroethanol 1.5740407 1.5653239 0.0087167332 Trifluoroethanol (ref. 61) 1.5740407 1.5653239 0.0087167332 Trifluoroethanol (ref. 63) 1.5611111 1.5653239 -0.004212867 Trifluoroethanol (ref. 64) 1.5725325 1.5653239 0.0072085964 Trifluoroethylamine 1.4871498 1.4871498 1.1057821E-13 2,2,2-Trifluoroethyl-N-methy1.4920729 1.4920729 1.0813572E-13 2,2,2,-trifluoroethyl-N,N-di1.4734988 1.4634759 0.010022818 Trifluoroisopropanol 1.5658574 1.5544567 0.01140063 Trifluoromethanesulfonamide 1.4955555 1.4955484 0.0000071955087 Trifluoromethanesulfonic aci1.0414246 1.0414263 -0.0000016776453 3-trifluoromethylbenzoic aci1.4592539 1.4611731 -0.0019191703 TrifluoroMethyl Phosphonate 1.4176512 1.4278146 -0.010163399 trifluoromethylsulfonamide 1.4955555 1.4955628 -0.0000071955083 3,3,3-Trifluoropropanoic aci1.4482549 1.4567746 -0.0085196747 3,3,3-Trifluoropropan-1-ol 1.5763507 1.5663784 0.0099723078 Trimellitic acid 1.4396613 1.4479086 -0.0082474453 Trimesic acid 1.4490278 1.4592397 -0.010211922 trimethoprim 1.5067865 1.508654 -0.0018674847 trimethylamine 1.5410899 1.5265964 0.014493454 Trimethylamine 1.5415894 1.5265964 0.014992919 Trimethylamine oxide 1.4713036 1.4808495 -0.0095458925 2,4,6-Trimethylbenzoic acid 1.4537892 1.4525228 0.0012664951 Trimethylhydroxylamine 1.4571369 1.450773 0.0063639283 2,4,6-trimethylphenol 1.5547411 1.5379847 0.016756423 3-(Trimethylsilyl)benzoic ac1.4659894 1.4621409 0.0038484652 4-(trimethylsilyl)benzoic ac1.4664347 1.4620674 0.0043673622 Trimethylsilylmethylamine 1.5558295 1.5432975 0.012531899 [(Trimethylsilyl)methyl]phos1.4505695 1.4345139 0.016055504 N,N,N-trimethyltyrosine 1.540965 1.5440823 -0.0031173301 Tri-n-butylamine 1.5549833 1.5631447 -0.0081614172 trinexapac-ethyl 1.4727683 1.4892792 -0.016510824 2,4,6-Trinitrolaniline (ioni1.195922 1.195922 5.9729999E-14 trinitromethane 1.4022753 1.4022753 1.1413093E-13 Tri-n-propylamine 1.5520694 1.5579793 -0.005909902 Triphenylmethane 1.7520547 1.7539241 -0.001869502 triphenylmethane 1.7520547 1.7539078 -0.001853101 Triphosphate 1.4361756 1.4359429 0.00023265883 2-(Tritylthio)acetic acid 1.4668796 1.4569798 0.0098998183 troleandomycin 1.4996982 1.5053592 -0.0056610093 tromethamine 1.5194317 1.5437777 -0.024346028 Tropolone 1.5682112 1.5667677 0.0014435844 tryptazan 1.4345819 1.432133 0.0024489199 Tryptophan 1.4374462 1.4603719 -0.022925552 Tryptophan (ionic) 1.4374462 1.4414428 -0.0039966106 L-tryptophan 1.5102878 1.5178677 -0.0075800074 tuamnoheptane 1.5512159 1.4945269 0.056688949 Tyramine 1.5342903 1.5237943 0.01049605 Tyrosine 1.4345819 1.4340097 0.00057216355 Tyrosine ethyl ester 1.5096166 1.5225182 -0.012901576 Tyrosine (ionic) 1.4345819 1.442157 -0.0075752055 L-tyrosine 1.4345819 1.434603 -0.000021091586 n-Undecylamine 1.5332738 1.539337 -0.0060631665 uracil 1.5371994 1.5245229 0.012676591 urea 1.3996878 1.3996878 1.1191048E-13 uric acid 1.4828851 1.4921435 -0.0092583681 5'-uridylic acid 1.4149868 1.4422063 -0.027219437 Urocanic acid 1.4548572 1.4407796 0.014077581 Valine 1.4364935 1.4379946 -0.0015010622 Valine (ionic) 1.4364935 1.4397706 -0.0032770308 L-Valine 1.4361278 1.4380836 -0.0019558202 vanillin 1.5105022 1.5228084 -0.012306162 vanillyl alcohol 1.540965 1.5369303 0.0040346137 veratridine 1.5383325 1.5186307 0.019701757 Vinylacetic acid 1.4686546 1.4673666 0.0012879946 viomycidine 1.4199691 1.4200879 -0.00011876421 warfarin 1.489548 1.471975 0.017573016 water 1.609603 1.609603 4.5519144E-14 water 1.609603 1.609603 4.5519144E-14 zorubicin 1.5081365 1.5195348 -0.01139833 cyclohexanol 1.6334766 1.6181215 0.015355129 n-hexane 1.8750659 1.8563524 0.018713536 n-octanol 1.6216 1.6272225 -0.0056225061 N-ethylaniline 1.4787225 1.4780306 0.0006918211 N-propylaniline 1.4774224 1.4781142 -0.0006918211 N-butylaniline 1.4764086 1.4764086 9.9475983E-14 N-cyclopentylaniline 1.4814543 1.4844244 -0.0029700946 N-cyclohexylaniline 1.4857329 1.4859328 -0.00019994972 2-methyl-N-cyclohexylaniline1.4820272 1.4723544 0.0096727507 2-methylaniline 1.4621105 1.4621105 1.7097435E-13 2-methyl-N-methylaniline 1.4711568 1.4711568 5.5579767E-09 2-Methyl-N,N-dimethylaniline1.4894073 1.4894073 1.1679546E-13 N,N-dimethylaniline 1.4780006 1.4857868 -0.0077861226 N-methyl-N-ethylaniline 1.4910928 1.4801965 0.010896333 2-Methyl-N,N-diethylaniline 1.507597 1.5255313 -0.017934334 3-Cyanoaniline 1.4434321 1.451467 -0.0080348663 3,5-Dibromoaniline 1.4368113 1.4495975 -0.012786116 3-Ethylaniline 1.4727683 1.4661084 0.0066598165 3-Aminoacetophenone 1.4557705 1.4557705 4.3343107E-13 3-Methoxy-5-chloroaniline 1.4487188 1.4528886 -0.0041698208 3,5-Dimethoxyaniline 1.4597062 1.4533662 0.0063399989 1-methyluracil 1.5434573 1.5434186 0.000038576745 1-Methylxanthine 1.5145586 1.5053002 0.0092583681 7-Methylxanthine 1.5250553 1.5308946 -0.0058392892 9-Methylxanthine 1.4955555 1.5016897 -0.0061341329 Thymidine 1.5415894 1.5259415 0.015647836 Uracil deoxyriboside 1.5353044 1.5271031 0.0082012592 UMP 1.4969409 1.4794672 0.017473727 Uridine 1.5346708 1.5197937 0.014877154 pyridazine 1.4329823 1.4329823 -2.8581852E-09 Phthalazine 1.4531778 1.4571785 -0.0040006689 Cinchonine 1.5078667 1.5122042 -0.0043373364 Benztriazole 1.4248948 1.4408214 -0.015926581 Benzthiazole 1.4183147 1.4183147 1.9984014E-14 Benzimidazole 1.4847383 1.4847383 6.0033472E-09 1-Hydroxyisoquinoline 1.3765917 1.3765917 1.1279866E-13 2-Chloropyridine 1.4063836 1.4063836 -6.4913896E-10 2-Benzylpyridine 1.4790108 1.4708771 0.0081338035 2-Hexylpyridine 1.490672 1.490672 -8.8462571E-13 2,3-Dimethylpyridine 1.4996982 1.4996982 -7.3470097E-10 3-Chloropyridine 1.4446819 1.4459032 -0.0012212669 3-Nitropyridine 1.4118016 1.4038002 0.0080013406 3-Fluoropyridine 1.4487188 1.4452363 0.0034825001 3-Bromopyridine 1.4446819 1.4457105 -0.0010286613 thiazolidine 1.4956943 1.4959009 -0.00020657631 Thiazolidine-4-carboxylic ac1.4234231 1.4156238 0.0077992347 2-Methyl-2-oxazoline 1.4843113 1.4843113 3.3306691E-14 4-Carbamoyl-2-phenyl-2-oxazo1.4456168 1.4456168 9.9920072E-15 2-phenyl-2-oxazoline 1.4683594 1.4683592 6.2637442E-09 2,5-dimethylpyrazine 1.4329823 1.430508 0.0024742901 2,3,5,6-Tetramethylpyrazine 1.4440575 1.421841 0.022216415 2-Methylpyrazine 1.4232591 1.4276286 -0.0043694321 2,6-Dimethylpyrazine 1.4393455 1.4614666 -0.022121066 2-aminopyrazine 1.4493366 1.434947 0.014389554 2-Aminopyrimidine 1.4554663 1.4605714 -0.0051050712 5-Aminopyrimidine 1.4445258 1.4413458 0.0031800128 2-Amino-4,6-Dimethylpyrimidi1.4749562 1.4628116 0.012144488 2.4.6-Triaminopyrimidine 1.5029842 1.4999475 0.0030365542 2-Hydroxypyrimidine 1.43522 1.43522 3.7969627E-14 3-Hydroxypyridazine 1.3655032 1.360871 0.004632168 4-Methoxypyridazine 1.4578942 1.4578942 -3.4602319E-09 3-Aminopyridazine 1.4798747 1.4916935 -0.011818765 4-Hydroxypyridazine 1.4161545 1.417807 -0.0016524065 3-Methoxypyridazine 1.4396613 1.4447085 -0.0050473139 3.6-Dimethoxypyridazine 1.4250581 1.4210384 0.0040196469 2-Hydroxyphenazine 1.4409218 1.4409218 5.2335913E-13 4-Hydroxypteridine 1.3949909 1.4092847 -0.014293801 3-Methyl-4-Pteridone 1.3897119 1.3966926 -0.0069807735 8-Hydroxy-1,6-naphthyridine 1.4636065 1.4750913 -0.011484784 1-Hydroxyphenazine 1.4222747 1.4138619 0.0084128985 2,4-Dihydroxyquinoline 1.4109595 1.4109595 2.344791E-13 4-Methoxyquinoline 1.5003848 1.4919723 0.0084125595 Echinopsine 1.4387133 1.4387519 -0.000038576745 2,4-Diaminoquinoline 1.5371994 1.5371994 2.2426505E-14 2-Aminoquinazoline 1.4688022 1.4624422 0.0063600256 6-Aminoquinazoline 1.4502616 1.4530053 -0.0027436975 6-Hydroxyquinazoline 1.4490278 1.4490278 6.1217698E-13 2-Methoxyquinazoline 1.4201342 1.4090902 0.011044075 4-Aminoquinazoline 1.487574 1.487574 2.1538327E-14 Benzoyleneurea 1.4393455 1.4430854 -0.0037399062 4-Methoxyquinazoline 1.4491823 1.4601713 -0.010989096 2-Aminoquinoxaline 1.4618107 1.4681708 -0.0063600256 6-Aminoquinoxaline 1.4463944 1.4542682 -0.0078738388 2,3-Dihydroxyquinoxaline 1.5380809 1.5326506 0.0054304427 Riboflavin 1.5432086 1.5566095 -0.013400866 Sulphadiazine 1.4980459 1.5034702 -0.0054242536 Sulphapyridine 1.5241469 1.5039381 0.020208845 2,4-Dihydroxy-1,3,5-Triazine1.4983218 1.4915355 0.006786196 5-Azaquinoxaline 1.4183147 1.4027702 0.015544557 1,5-Naphthyridine 1.4457724 1.4450407 0.00073179218 Sulphaguanidine 1.5593177 1.5248203 0.034497362 Sulphathiazole 1.5067865 1.5037022 0.0030842661 Terramycin 1.4487188 1.4533162 -0.0045974152 Putrescine 1.5526781 1.5343189 0.018359197 methylhydrazine 1.5168104 1.5014083 0.015402088 N,N'-Dimethylhydrazine 1.5121614 1.5404639 -0.028302524 Tetramethylhydrazine 1.4955555 1.5256976 -0.030142017 N,N-Diethylhydrazine 1.5146914 1.5096166 0.005074644 Phenylhydrazine 1.4801624 1.4829695 -0.0028071539 glycylhydrazide 1.4374462 1.4548832 -0.017436936 N,N-Dimethylhydrazine 1.4991481 1.5042228 -0.005074644 Ethylhydrazine 1.5183929 1.5025176 0.015875438 N,N'-Diethylhydrazine 1.5156196 1.5151474 0.00047223485 acetylhydrazine 1.4508772 1.4857013 -0.034824152 Benzophenone hydrazone 1.460158 1.4716567 -0.01149871 p,p'-Dimethoxybenzophenone h1.4680637 1.4726751 -0.0046112747 p-Chlorobenzophenone hydrazo1.4680637 1.4519538 0.016109984 2-Benzoylthiophene 1.4594047 1.4594047 5.5289107E-14 Semicarbazide 1.4572885 1.4497136 0.0075749229 Furfual semicarbazone 1.4222747 1.4239155 -0.001640752 Benzaldehyde semicarbazone 1.4143182 1.4143182 8.726353E-14 Acetone semicarbazone 1.4204643 1.4266684 -0.0062042014 acetaldehyde semicarbazone 1.416654 1.4066763 0.0099777421 Pyruvic acid semicarbazone 1.408084 1.408084 -1.3278267E-13 Thiourea 1.3809491 1.3809986 -0.000049534701 N,N-Dimethylcysteamine 1.5178661 1.5280005 -0.010134435 N,N-Dipropylcysteamine 1.5185246 1.5495099 -0.030985281 4-Morpholineethanethiol 1.5003848 1.5033782 -0.0029933758 Methylthioglycolate 1.5158845 1.5171152 -0.001230681 Mercaptoethylamine 1.5263498 1.5336782 -0.0073283836 N,N,N-Trimethylcysteine 1.5263498 1.5299189 -0.0035691331 N,N-Diethylcysteamine 1.5158845 1.5177534 -0.001868783 2-Piperidinoethanethiol 1.5178661 1.5122206 0.0056454185 1-Diethylaminopropanethiol 1.5185246 1.5220331 -0.0035084691 1-Diethylaminohexanethiol 1.5453172 1.5221066 0.023210537 4-Nitrobenzenethiol 1.4785782 1.4897226 -0.011144471 Thioglycolic acid 1.45744 1.4524717 0.0049681738 mercaptoethanol 1.5378293 1.5594068 -0.021577474 cysteinylcysteine 1.4417078 1.4417078 -3.7081449E-14 2-Mercaptophenylacetic acid 1.4665831 1.4623963 0.0041868533 Mercaptoethane 1.5502383 1.5386879 0.011550328 1-Thiosorbitol 1.535937 1.5539274 -0.017990449 2-Mercaptoethanesulfonate 1.5122949 1.5058862 0.006408676 2-Aminothiophenol 1.4995607 1.4963729 0.0031878734 3-Mercaptopropionic acid 1.4680637 1.4574097 0.010654079 Methyl cysteine 1.4983218 1.5214314 -0.023109727 4-Chlorothiophenol 1.5118942 1.491671 0.020223219 Benzylthiol 1.5369473 1.5369473 1.2772006E-12 3-Mercapto-1,2-propanediol 1.5379552 1.5381799 -0.00022475247 Mercaptoprop-2-ene 1.5435815 1.5384471 0.005134319 Mercaptobutane 1.5521913 1.5443828 0.0078083775 Mercapto-t-pentane 1.5588382 1.5504957 0.0083425064 Ethyl Thioglycolate 1.5178661 1.5172544 0.00061175087 2-Ethoxyethanethiol 1.5363162 1.5363162 1.0658141E-13 n-propanethiol 1.5520694 1.5443288 0.0077405614 t-butylthiol 1.556915 1.5517892 0.0051259063 Quinidine 1.4828851 1.5143692 -0.031484053 anisole 1.8692365 1.8692365 1.1738166E-09 diethyl ether acid conjugate1.330633 1.330633 1.8873791E-14 n-butane 1.8750659 1.8750659 -3.6859404E-14 n-octane 1.8750659 1.8646408 0.010425108 m-xylene 1.8195493 1.8195492 0.000000008193501 ethoxzolamide 1.5198386 1.5318366 -0.011998035 benzolamide 1.4502616 1.4659451 -0.015683584 Benzophenone imine 1.7481943 1.7481943 -2.7755576E-14 N-(diphenylmethylene)benzyla1.692854 1.7022158 -0.0093617523 benzophenone diphenylmethyli1.711814 1.7024523 0.0093617523 hex-2-ene 1.832514 1.832514 3.106404E-13 hex-3-ene 1.832514 1.832514 5.4622973E-14 1-hexyne 1.698977 1.6989774 -0.00000026622249 Nonane-4,6-dione 1.5440781 1.5508879 -0.0068098023 diethylmalonate 1.5797929 1.5809879 -0.0011950957 acetone, conjugate acid 1.2552921 1.2777668 -0.022474807 acetic acid, conjugate acid 1.2787721 1.2767798 0.0019923612 dimethyl ether 1.8129188 1.8129188 6.7279515E-14 isopropyl ether 1.7403691 1.7403691 4.3267168E-11 n-propyl ether 1.7403691 1.7391158 0.00125326 ____________________________________________________________________ Molecular weight range used in building the models: 2.01568 - 1320.65163 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Parms:-25 ; 56 ; 2.01568 ; 1320.65163 Atom Based Model Analyzed the 3 most positively charged atom(s) in molecule Starting atom type restricted to H Did not use distance terms. Restricted to starting atoms at least 3.5 angstroms or more apart. Did not restrict analysis to non-ionic molecules. Analysis depth was 4 atoms. Amalgamate H: 1 Amalgamate halogen: 1 Amalgamate OH, SH, NH2: 1 Amalgamate =O: 1 Amalgamate C=S: 1 Amalgamate #N: 1 Use 1/y: 0 Use y/mw: 0 Use Log10(y): 1 Use Cross-products and squares of x: 1 Divide x by each other: 0 Iterate the analysis 2 times. Molecular geometry check boxes: 0 0 0 0 0 1 0 1 Analysis Complete at: 1:49:13 PM 9/18/2021 ;