_____________________________________________________________________________ Model of heat_of_formation _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 7400 3334464182.75616 F=13853.0538151 Mean 1 80452280.3496241 rsquare=0.9985439 Total (corrected) 7399 3254011902.40653 s=25.9243383 Regression 349 3249273799.62596 9310240.1135415 Residual 7050 4738102.7805682672.0713164 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 9.4089336 0.93714 10.04 1.43776E-23 Number of C atoms 9.8407698 0.135307 72.7293 <<0.00000001 Number of N atoms 15.656632 0.39092 40.0508 <<0.00000001 Number of H atoms -7.6532569 0.0890081 85.9838 <<0.00000001 Number of O atoms -39.755623 0.264252 150.446 <<0.00000001 Number of S atoms 10.958571 1.22333 8.95797 4.12642E-19 Number of F atoms -56.507645 0.425671 132.75 <<0.00000001 Number of B atoms -65.286568 2.90625 22.4642 <<0.00000001 Number of O- atoms -69.037552 6.13768 11.2482 4.07127E-29 Number of N+ atoms 161.56291 4.35595 37.0902 <<0.00000001 Number of Cl atoms -11.898187 0.461514 25.7808 <<0.00000001 Number of As atoms -642.15533 64.587 9.94249 3.7972E-23 Number of Na+ atoms-96.527473 6.48666 14.8809 <<0.00000001 Number of H+ atoms 338.36218 11.0221 30.6986 <<0.00000001 Number of Cl- atoms-45.374557 9.34846 4.85369 0.00000123665 Number of P atoms -43.001995 3.63058 11.8444 4.47826E-32 Number of Si atoms -25.59428 4.57779 5.59097 0.0000000233847 Number of Al+++ atoms 1069.1439 79.6981 13.4149 1.46871E-40 Number of F- atoms -87.830414 11.7174 7.49573 7.35859E-14 Number of As--- atoms 517.58618 25.9413 19.9522 <<0.00000001 Number of Bi+++ atoms 1130.9021 25.9413 43.5947 <<0.00000001 Number of Na atoms -118.79327 9.36138 12.6897 1.61639E-36 Number of Cd-- atoms 535.03534 25.9413 20.6249 <<0.00000001 Number of Cr atoms -17969.195 12.9735 1385.07 <<0.00000001 Number of Zn++ atoms 653.33728 25.9413 25.1852 <<0.00000001 Number of In+++ atoms 1247.1881 25.9413 48.0774 <<0.00000001 Number of Cr(=O)(=O)(OH)(OH) -16468.324 28.9929 568.012 <<0.00000001 Number of Cr(OH)(OH)(OH) -7108.8062 28.9894 245.221 <<0.00000001 Number of C 2716.7134 25.9412 104.726 <<0.00000001 Number of C(=O)*C(NO2)* pairs -2593.6021 27.2622 95.1354 <<0.00000001 Number of C(H)(H)-N+(H)(H) pairs 1293.5936 38.0822 33.9685 <<0.00000001 Number of C(H)*C(NO2)* pairs 27.65419 1.31551 21.0216 <<0.00000001 Number of C(H)-O(NO2) pairs 79.825745 5.8991 13.5318 3.13008E-41 Number of H+ -751.69092 28.6232 26.2616 <<0.00000001 Number of C*C* pairs -3.341388 0.595334 5.61263 0.0000000206486 Number of C(H)!-C(CH3)(CH3)! pairs 8.7321205 1.77289 4.92537 0.000000860275 Number of C(H)(H)!-O! pairs 3.5934563 0.849232 4.23142 0.0000235026 Number of C(H)(H)-O(CH3) pairs 10.229726 2.82678 3.61887 0.00029787 Number of C*N* pairs -4.8445258 0.535057 9.05423 1.73256E-19 Number of C(H)!-C(H)! pairs 5.7821155 0.739757 7.81623 6.19523E-15 Number of C(NH2)*N* pairs -11.285509 1.41455 7.97819 1.70873E-15 Number of C*-N(H) pairs -3.8276775 1.02249 3.74349 0.000182859 Number of C(H)!=C(H)! pairs 6.2853317 1.33114 4.72177 0.00000238103 Number of C(H)*N* pairs -2.4516642 0.782251 3.13411 0.00173048 Number of C(H)(H)-O pairs 7.9349108 0.905669 8.76138 2.36242E-18 Number of C(=O)*N(H)* pairs -12.545985 1.60949 7.79499 7.32191E-15 Number of C(=O)-N(H) pairs -6.9668403 0.914185 7.62082 2.83428E-14 Number of C*-O pairs 3.811965 0.857422 4.44585 0.00000888244 Number of C!-C! pairs 10.724601 3.37582 3.17689 0.00149475 Number of C(=O)!-C(H)(H)! pairs -5.2939658 1.22229 4.3312 0.0000150256 Number of C(H)=C(H) pairs 10.717426 1.0506 10.2012 2.83267E-24 Number of C(H)-C(=O)(OH) pairs -14.919897 2.26288 6.59332 4.59677E-11 Number of C(=O)*N* pairs -5.5136585 1.64202 3.35785 0.000789464 Number of C*-C(=O)(OH) pairs -18.979776 1.96468 9.6605 5.97759E-22 Number of C*C(F)* pairs 6.2451987 1.49687 4.17216 0.000030518 Number of C(=O)(CH3)-O pairs -8.7564154 1.65762 5.28254 0.000000131037 Number of C(=O)-C(H)(H) pairs -3.2055771 1.19225 2.68867 0.00718983 Number of C(=O)-O pairs -5.2728672 1.06291 4.96078 0.000000717762 Number of C(H)(H)-C(=O)(OH) pairs -19.913826 1.51056 13.1831 3.03546E-39 Number of C*-O(CH3) pairs 10.064333 0.946101 10.6377 3.07709E-26 Number of C(H)=C(H)(H) pairs 14.219819 1.71092 8.31123 1.11689E-16 Number of C(=O)(OH)-C(H)(NH2) pairs -16.975491 1.40271 12.102 2.12933E-33 Number of N!-N! pairs 6.1755619 2.01969 3.05767 0.0022386 Number of P+ atoms 26.590925 8.23464 3.22915 0.00124699 Number of O!-O! pairs 60.470959 6.14476 9.84107 1.03229E-22 Number of C(H)*C(NH2)* pairs -5.478878 1.00995 5.42492 0.0000000598146 Number of N--S(=O)(=O) pairs -2110.5542 73.1525 28.8514 <<0.00000001 Number of Br- atoms-107.38417 15.3643 6.98919 3.00557E-12 Number of C!-N(H)! pairs -6.4960852 1.66048 3.91218 0.0000922859 Number of O-P(=O)(OH)(OH) pairs -46.540741 5.3823 8.64701 6.40992E-18 Number of N!-O! pairs 30.770098 3.13042 9.82938 1.15763E-22 Number of C*-N(H)! pairs -7.4382296 1.75054 4.24909 0.0000217268 Number of N!-S! pairs -20.680727 4.74119 4.36192 0.0000130672 Number of N!=N! pairs 19.694637 4.33564 4.5425 0.00000564723 Number of C*C(NO2)* pairs 26.310532 2.81031 9.36214 1.01682E-20 Number of O+ atoms 110.44685 7.81994 14.1237 9.80909E-45 Number of C(=O)!-N! pairs -8.2889233 1.25957 6.58078 4.99921E-11 Number of O--Na+ pairs 11.446055 4.72342 2.42325 0.015406 Number of C!-C(=O)(OH) pairs -13.554895 2.93989 4.61068 0.00000408099 Number of C(CH3)*N+(=O)* pairs 174.22815 27.9895 6.22478 0.000000000508552 Number of C(=O)!-N(H)! pairs -11.235262 0.959016 11.7154 2.01135E-31 Number of O-P(=O) pairs -10.44777 1.94968 5.3587 0.0000000863512 Number of C(H)(OH)!-C(OH)(CH3)! pairs -95.151398 32.292 2.9466 0.00322293 Number of C(H)(H)-P(=O)(OH)(OH) pairs -20.066626 5.09866 3.93567 0.0000837252 Number of C*-C(=O)(NH2) pairs -14.281584 4.23811 3.3698 0.000756077 Number of N(=O)-N(OH) pairs 71.412476 15.0501 4.74498 0.00000212441 Number of C(=O)(NH2)-N(H) pairs -15.932399 4.85267 3.28322 0.00103105 Number of C!-O pairs 7.8899026 3.23499 2.43893 0.0147542 Number of Al atoms 37.357059 6.30196 5.92785 0.00000000320714 Number of O-Al(OH)(OH) pairs -151.97885 19.6436 7.73682 1.15441E-14 Number of C(Cl)!-C(Cl)(Cl)! pairs 12.01361 3.43422 3.4982 0.000471155 Number of C(H)=C(CH3)(CH3) pairs 10.07591 2.49697 4.03525 0.0000550931 Number of O-Al pairs -56.639084 5.56739 10.1734 3.75818E-24 Number of Al- atoms344.30319 29.6796 11.6007 7.55115E-31 Number of N+(H)(H)(H)(H) -113.06446 8.8343 12.7984 4.13677E-37 Number of O-Al(OH) pairs -84.029503 8.2361 10.2026 2.79425E-24 Number of Al(Cl)(OH)(OH) -124.75182 37.2097 3.35267 0.000804376 Number of Al(OH)(OH)(OH) -131.16916 26.686 4.91528 0.00000090565 Number of O-Al(=O) pairs -94.249878 14.4625 6.51687 0.000000000076501 Number of C(CH3)*N* pairs -7.0018935 1.91398 3.65829 0.000255667 Number of N*N* pairs 14.965405 2.82599 5.29563 0.000000122022 Number of C(=O)*N(CH3)* pairs -9.9559526 2.21267 4.49953 0.00000691453 Number of P(=S)-S pairs 16.493181 4.34013 3.80016 0.000145762 Number of C(H)!=C(NO2)! pairs 48.255524 4.5725 10.5534 7.47199E-26 Number of C=C(H)(H) pairs 9.7805862 4.45941 2.19325 0.0283207 Number of C(H)(H)-C(=O)(NH2) pairs -14.531596 4.49279 3.23443 0.00122423 Number of N(H)!-O! pairs 37.453468 8.27765 4.52465 0.00000614397 Number of H(=O) 169.24321 27.1851 6.2256 0.000000000505925 Number of O-O pairs72.059746 10.9457 6.5834 4.91247E-11 Number of O!-Te(H)(Cl)(Cl)(Cl)! pairs 122.53614 15.925 7.69457 1.60351E-14 Number of C(H)(H)-C(H)(H)(NO2) pairs 52.419621 9.82613 5.33472 0.0000000985268 Number of N(=O)-O pairs 50.541584 9.86583 5.12289 0.000000308491 Number of Sb--- atoms 312.94656 25.9413 12.0637 3.36271E-33 Number of O-Sb(=O) pairs 49.888287 12.9735 3.84541 0.000121359 Number of N*P* pairs 27.992571 4.69297 5.96479 0.00000000256228 Number of O-S(=O) pairs 979.42603 97.3941 10.0563 1.22173E-23 Number of C(H)(H)!-As! pairs -1286.6643 129.365 9.946 3.6673E-23 Number of C(H)=N(OH) pairs 32.686321 9.85677 3.31613 0.000917134 Number of S!-S! pairs -10.634955 3.28797 3.2345 0.00122389 Number of C!-N- pairs 395.14005 42.9179 9.20687 4.29665E-20 Number of O!-Si(CH3)(CH3)! pairs -11.748808 1.7437 6.73787 1.72795E-11 Number of S-S(=O)(=O) pairs 254.38828 32.6155 7.79962 7.06054E-15 Number of N!-P(=O) pairs 21.214827 4.61998 4.59197 0.00000446336 Number of N!-P(=S) pairs 27.332775 4.18838 6.52586 7.20725E-11 Number of C(H)(F)(F)-S(=O)(=O) pairs 66.276253 11.6831 5.67285 0.0000000145743 Number of Bi atoms 83.974342 14.3061 5.86983 0.0000000045509 Number of B(H)(H)(H) 105.10004 26.0958 4.02747 0.0000569434 Number of B(H)!-C(H)! pairs 52.293842 13.1014 3.99146 0.000066303 Number of B!-C! pairs 119.45127 7.10275 16.8176 <<0.00000001 Number of B-O(NO2) pairs 79.779778 8.73031 9.13826 8.06391E-20 Number of B#P pairs234.72057 26.2774 8.93241 5.18825E-19 Number of C(Cl)*C(NO2)* pairs 27.139061 3.23098 8.39964 5.31819E-17 Number of O-P(=O)(OH) pairs -19.964077 5.16003 3.86898 0.000110228 Number of K+ -75.997231 11.7986 6.44122 0.000000000125936 Number of C(CH3)-O(OH) pairs 51.76561 14.0902 3.67388 0.000240578 Number of C(H)(H)-O(NO2) pairs 80.171394 5.18649 15.4577 <<0.00000001 Number of C(H)-N+(H)(H) pairs -417.89432 29.5232 14.1548 7.00649E-45 Number of N-N(=O) pairs 38.041302 10.8 3.52234 0.000430336 Number of N-O(CH3) pairs 39.569939 5.16815 7.6565 2.15303E-14 Number of C(H)(H)-N(=O)(CH3)(CH3) pairs 56.662819 11.9899 4.7259 0.00000233335 Number of C(H)(H)!-N(NO2)! pairs 216.03741 39.903 5.41407 0.0000000635432 Number of N(H)-O(CH3) pairs 40.406349 11.6343 3.47304 0.000517552 Number of B- atoms -325.09732 17.0155 19.1059 <<0.00000001 Number of B(H)(H)(H)(CH3)! -513.16998 32.8094 15.6409 <<0.00000001 Number of C(H)(CH3)(NO2)(NO2) 111.97454 25.9577 4.31374 0.0000162604 Number of O(NO2)(NO2) 145.09395 25.9734 5.58626 0.0000000240255 Number of N(=O)(=O)(NO2) 129.55791 25.963 4.9901 0.000000617248 Number of N(=O)(NO2) 102.26978 25.9553 3.94023 0.0000821524 Number of C(H)(H)(NO2)(NO2) 116.28584 25.9601 4.4794 0.00000759778 Number of Cl+ atoms-128.17168 26.3084 4.87189 0.00000112835 Number of C*-As(=O)(OH) pairs 358.49756 60.5895 5.91683 0.00000000342835 Number of Si(H)(H)(H)-Si(H)(H)(H) pairs 105.56807 27.4862 3.84076 0.000123678 Number of Si(CH3)(CH3)!-Si(CH3)(CH3)! pairs 18.977293 6.29267 3.01578 0.00257192 Number of O-Si(CH3) pairs -22.562771 6.30289 3.57975 0.000346125 Number of C(H)-C(H)(H)(F) pairs 592.16113 131.739 4.49495 0.00000706451 Number of F(F) 170.83585 25.9523 6.58268 4.93603E-11 Number of Sb- atoms518.1048 37.0927 13.9678 8.82818E-44 Number of C*N+(CH3)* pairs 230.37962 89.0051 2.58839 0.00966154 Number of C-(H)(OH)(CH3) 206.46851 25.9376 7.96019 1.97421E-15 Number of C!=N(NO2) pairs 48.109009 15.1 3.18603 0.00144839 Number of C(H)!-O(NO2) pairs 64.887505 11.6424 5.5734 0.0000000258604 Number of C*-N- pairs 1981.8303 221.453 8.94921 4.46364E-19 Number of C(=O)(CH3)-N- pairs -540.78381 32.667 16.5544 <<0.00000001 Number of C(H)*C(OH)* pairs -3.2686279 0.602982 5.42077 0.000000061213 Number of C*-C(=O) pairs -2.9831567 1.12312 2.65614 0.00792092 Number of C(=O)-N(H)(OH) pairs 24.367935 7.02198 3.47024 0.000522965 Number of C!-C(H)! pairs 4.6034417 1.14919 4.00582 0.0000624073 Number of C(H)=C(CH3) pairs 7.838851 1.55275 5.04837 0.000000456236 Number of C(H)(H)(CH3)-O pairs 4.8477645 1.2003 4.03879 0.0000542714 Number of C(=O)(CH3)-N(H) pairs -11.94723 3.31361 3.6055 0.000313602 Number of C(=O)-N! pairs -8.4484224 2.23983 3.7719 0.000163272 Number of C(=O)(OH)-C(H)(CH3) pairs -17.247654 4.07364 4.23397 0.0000232383 Number of C(H)(H)-C(H)(H)(OH) pairs -21.381437 3.30417 6.47105 0.000000000103529 Number of C(H)*N+(=O)* pairs -67.269974 10.0831 6.67155 2.71374E-11 Number of N-O pairs35.201805 3.96126 8.88651 7.81428E-19 Number of O-Na+ pairs 183.50545 14.2162 12.9082 1.03136E-37 Number of Al(Br)(Br)(Br) -132.61002 26.6818 4.97005 0.000000684376 Number of O*-Al! pairs -24.747824 8.94868 2.76553 0.00569715 Number of N(H)-O pairs 43.682949 10.0872 4.33055 0.0000150697 Number of P(=O)-S pairs 8.1715164 3.98995 2.04802 0.0405928 Number of C!=C(NO2)! pairs 43.41626 15.1019 2.87488 0.0040533 Number of N--N+(#N) pairs -399.00171 57.4629 6.94364 4.14542E-12 Number of C(NO2)!=N! pairs 42.983414 15.0736 2.85157 0.0043625 Number of B!-O* pairs 34.076286 8.75332 3.89296 0.000099901 Number of Br(Br) 84.187447 25.9413 3.24531 0.00117845 Number of C(=O)-S(=O)(=O) pairs 69.650391 28.8636 2.41309 0.0158421 Number of N(CH3)-O(CH3) pairs 33.389027 10.6507 3.1349 0.00172584 Number of C*=C(H) pairs -298.06113 64.1198 4.64851 0.00000340139 Number of C(H)*N+(CH3)* pairs -146.85912 74.1237 1.98127 0.0475979 Number of C(H)-C(H)(NO2) pairs 53.975101 18.4221 2.92991 0.00340095 Number of N(H)-N(CH3) pairs 33.294064 13.061 2.54911 0.0108198 Number of C*-N(H)(=O)(OH) pairs 73.951393 26.042 2.83969 0.00452799 Number of C(F)(F)-C(F)(F) pairs 9.4965391 1.90427 4.98697 0.000000627309 Number of N(H)(F)(F) 84.161255 25.9529 3.24285 0.00118867 Number of O-Ga pairs -33.908112 8.70206 3.89656 0.0000984283 Number of Ge(Cl)(Cl)(Cl)(Cl) -89.475189 25.9884 3.4429 0.000578709 Number of Ge(F)(F)(F)(F) -73.608559 25.9913 2.83205 0.00463755 Number of O(CH3)-P(=O)(OH) pairs -70.765228 26.6247 2.65788 0.00788035 Number of C(F)*C(H)* pairs 3.3796751 0.952102 3.5497 0.000388069 Number of C(CH3)!-N(H)! pairs -9.102046 3.7104 2.45312 0.0141853 Number of C(H)(H)-N pairs 9.465312 2.47756 3.82042 0.000134316 Number of C(=O)*O* pairs -10.543904 3.81538 2.76353 0.00573216 Number of C(H)!-N+(CH3)(CH3)! pairs 40.174789 12.5277 3.20689 0.0013475 Number of C(H)!-C(=O)(OH) pairs -19.538704 2.77397 7.04358 2.04213E-12 Number of C(CH3)=C(H)(H) pairs 11.98619 3.37038 3.55633 0.000378416 Number of N-N(H) pairs 20.333208 3.78647 5.36996 0.0000000811466 Number of C(H)(H)-S+(CH3)(CH3) pairs 138.77982 19.2977 7.19151 7.03541E-13 Number of O-Si pairs -18.474483 3.72551 4.95891 0.000000724663 Number of C(H)(OH)-C(=O)(OH) pairs -13.099765 4.86115 2.69479 0.00705923 Number of C*S+* pairs 65.484154 7.27659 8.9993 2.84612E-19 Number of C(=O)-O- pairs -40.140141 5.3802 7.46072 9.58554E-14 Number of C(=O)!-O! pairs -5.8058624 1.91529 3.03132 0.00244333 Number of O-S(=O)(=O)(OH) pairs -23.264769 6.04292 3.84992 0.000119152 Number of C(=O)(OH)-C(CH3)(CH3) pairs -16.101746 6.1814 2.60487 0.00920929 Number of N-N! pairs 34.375244 8.87749 3.87218 0.000108796 Number of B(=S)-S pairs 37.253334 13.4054 2.77897 0.00546685 Number of C(H)(H)-P pairs 15.003271 6.21551 2.41385 0.0158093 Number of C(=O)(OH)-N pairs -20.816986 6.56403 3.17137 0.00152341 Number of C(H)(H)-S+(CH3) pairs 36.897465 13.4067 2.75216 0.00593472 Number of N=N+ pairs -105.11254 26.4944 3.96735 0.0000733625 Number of C(H)(H)-Si(Cl)(Cl)(Cl) pairs -68.258362 18.946 3.60279 0.000316887 Number of O(CH3)-Si pairs -11.594134 3.99437 2.90262 0.00371146 Number of O-S(=O)(=O) pairs -15.623347 4.75327 3.28686 0.00101783 Number of C*-N! pairs -4.0562572 1.21479 3.33907 0.000844762 Number of C(OH)*N* pairs -8.5229378 3.58617 2.37661 0.0174978 Number of As- atoms-62.686749 28.5959 2.19216 0.0283989 Number of C(H)(H)-N(H)(OH)(CH3)(CH3) pairs 67.64782 26.0102 2.60081 0.00931878 Number of C(NH2)=N(H) pairs -8.7806387 3.26205 2.69176 0.00712363 Number of C(=O)!-N(CH3)! pairs -7.0059524 3.04485 2.30092 0.0214241 Number of C(=O)(NH2)-O pairs -15.960312 5.02424 3.17666 0.00149594 Number of C atoms crossed with Number of H+ atoms -6.0595112 0.971189 6.23927 0.000000000463836 Number of C atoms crossed with Number of C(H)(H)-N+(H)(H) pairs -105.46159 3.81447 27.6478 <<0.00000001 Number of C atoms crossed with Number of C-C! pairs 9.9775429 0.831039 12.0061 6.66374E-33 Number of C atoms crossed with Number of N--S(=O)(=O) pairs 188.68909 4.68949 40.2366 <<0.00000001 Number of C atoms crossed with Number of C(H)(OH)!-C(OH)(CH3)! pairs -13.888404 5.85529 2.37194 0.0177203 Number of C atoms crossed with Number of O-S(=O) pairs -65.700264 6.5501 10.0304 1.58306E-23 Number of C atoms crossed with Number of S-S(=O)(=O) pairs -57.806614 4.93066 11.7239 1.82261E-31 Number of C atoms crossed with Number of B- atoms 4.2496214 1.4041 3.02659 0.0024818 Number of C atoms crossed with Number of C(H)-C(H)(H)(F) pairs -47.681774 12.3811 3.85117 0.000118549 Number of C atoms crossed with Number of C*N+(CH3)* pairs -31.963591 12.5767 2.54149 0.0110584 Number of C atoms crossed with Number of C*-N- pairs -176.31012 19.5945 8.99793 2.88122E-19 Number of C atoms crossed with Number of C(H)(H)-N(CH3)(CH3) pairs 0.4347204 0.157442 2.76115 0.00577408 Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 1.057999 0.268767 3.93649 0.0000834388 Number of C atoms crossed with Number of C-*C(H)* pairs 2.1788306 0.76932 2.83215 0.0046361 Number of C atoms crossed with Number of C*=C(H) pairs 15.698866 3.14041 4.99898 0.000000589583 Number of C atoms crossed with Number of C(H)*N+(CH3)* pairs 43.482471 12.4581 3.49029 0.00048531 Number of C atoms crossed with Number of C(H)(H)-N pairs -0.43339506 0.146349 2.96138 0.0030724 Number of N atoms crossed with Number of C!-C! pairs -2.2488837 0.989199 2.27344 0.0230283 Number of N atoms crossed with Number of O-S(=O) pairs 238.08128 21.5711 11.0371 4.19143E-28 Number of N atoms crossed with Number of S-S(=O)(=O) pairs 754.74286 67.6891 11.1501 1.20824E-28 Number of N atoms crossed with Number of C(H)(H)!-N(NO2)! pairs -30.650591 6.83901 4.48173 0.00000751559 Number of N atoms crossed with Number of C(H)-N+(CH3)(CH3)(CH3) pairs -19.905893 6.49981 3.06254 0.00220259 Number of H atoms crossed with Number of S atoms 0.15568152 0.0697364 2.23243 0.0256164 Number of H atoms crossed with Number of Cl- atoms -4.5651021 0.645458 7.07265 1.65899E-12 Number of H atoms crossed with Number of P atoms 0.73005557 0.169898 4.29703 0.0000175319 Number of H atoms crossed with Number of C-C! pairs -8.0146904 0.679778 11.7902 8.43788E-32 Number of H atoms crossed with Number of C(H)(H)-O pairs -0.045404177 0.0183198 2.47842 0.0132187 Number of H atoms crossed with Number of C(H)(OH)!-C(OH)(CH3)! pairs 13.539127 3.63706 3.72255 0.000198687 Number of H atoms crossed with Number of C*C-(H)* pairs 6.533494 0.983494 6.64315 3.28819E-11 Number of H atoms crossed with Number of C(H)*N+(CH3)* pairs -31.232622 6.37381 4.90015 0.000000978002 Number of H atoms crossed with Number of C(=O)-O- pairs 3.2852843 0.439679 7.472 8.80387E-14 Number of O atoms crossed with Number of O- atoms -8.175827 0.988174 8.27367 1.52727E-16 Number of O atoms crossed with Number of Na+ atoms 6.1343632 1.09272 5.61386 0.0000000205026 Number of O atoms crossed with Number of Si atoms -3.5694203 0.612043 5.83197 0.0000000057081 Number of O atoms crossed with Number of Mg++ atoms 236.74023 26.3213 8.99423 2.97887E-19 Number of O atoms crossed with Number of Al+++ atoms -655.58368 49.7676 13.1729 3.4624E-39 Number of O atoms crossed with Number of Zn++ atoms -110.43999 12.4401 8.87773 8.44961E-19 Number of O atoms crossed with Number of C-C! pairs 7.9556971 0.614504 12.9465 6.33244E-38 Number of O atoms crossed with Number of O--P(=O) pairs 3.143084 0.945047 3.32585 0.000885785 Number of O atoms crossed with Number of C*C* pairs 0.39484233 0.141069 2.79893 0.00514057 Number of O atoms crossed with Number of Br- atoms 46.437298 11.367 4.08528 0.0000444887 Number of O atoms crossed with Number of C(NH2)!=N! pairs -10.277063 1.28566 7.99358 1.50992E-15 Number of O atoms crossed with Number of C-N(H)(CH3) pairs 15.686207 4.87436 3.2181 0.00129598 Number of O atoms crossed with Number of C(H)*N+(CH3)* pairs 54.454147 17.6247 3.08966 0.00201132 Number of S atoms crossed with Number of Mg++ atoms -577.92004 58.1906 9.9315 4.23384E-23 Number of S atoms crossed with Number of Br- atoms -126.23698 29.0654 4.3432 0.0000142292 Number of S atoms crossed with Number of O+ atoms -86.523697 12.8652 6.7254 1.88163E-11 Number of S atoms crossed with Number of O-Na+ pairs -175.32057 16.7505 10.4666 1.8513E-25 Number of F atoms crossed with Number of Si atoms -4.3831782 1.03091 4.25177 0.0000214698 Number of F atoms crossed with Number of F- atoms 88.344666 28.8442 3.06282 0.00220046 Number of O- atoms crossed with Number of O- atoms 30.860941 2.32377 13.2806 8.54592E-40 Number of O- atoms crossed with Number of N+ atoms -83.0886 5.70572 14.5623 <<0.00000001 Number of O- atoms crossed with Number of Na atoms 22.756178 9.67584 2.35186 0.0187061 Number of O- atoms crossed with Number of Zn++ atoms -113.99642 6.18525 18.4304 <<0.00000001 Number of O- atoms crossed with Number of C(H)=C(H) pairs -19.067799 6.32626 3.01407 0.00258639 Number of O- atoms crossed with Number of O-P(=O)(OH)(OH) pairs 47.972847 13.4178 3.57531 0.000352049 Number of O- atoms crossed with Number of N+(H)(H)(H)(H) 62.801273 7.65888 8.19979 2.81544E-16 Number of O- atoms crossed with Number of K atoms -40.874287 1.70043 24.0377 <<0.00000001 Number of O- atoms crossed with Number of K+ -20.18227 6.97656 2.89287 0.00382857 Number of O- atoms crossed with Number of C*-As(=O)(OH) pairs 97.194397 35.1334 2.76644 0.00568122 Number of O- atoms crossed with Number of C(H)-N+(H)(H)(H) pairs -35.50996 11.864 2.99309 0.0027708 Number of O- atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -70.953896 24.3108 2.91861 0.00352652 Number of O- atoms crossed with Number of C(H)(H)-N pairs 9.7183542 1.29837 7.48503 7.97894E-14 Number of O- atoms crossed with Number of C(H)!-N+(CH3)(CH3)! pairs -67.347488 18.4835 3.64365 0.00027064 Number of N+ atoms crossed with Number of Cl atoms -14.948324 5.29443 2.8234 0.00476436 Number of N+ atoms crossed with Number of C*-N(H) pairs 40.849583 14.6779 2.78306 0.0053985 Number of N+ atoms crossed with Number of C(H)!=C(H)! pairs -35.820419 11.525 3.10807 0.0018903 Number of N+ atoms crossed with Number of C(H)-C(=O)(OH) pairs 41.793121 12.5044 3.34228 0.000835068 Number of N+ atoms crossed with Number of C(=O)(CH3)-O pairs 37.917801 12.667 2.99343 0.0027677 Number of N+ atoms crossed with Number of C(=O)-O pairs -37.17392 9.54658 3.89395 0.0000994922 Number of N+ atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs 27.140116 12.4083 2.18725 0.0287556 Number of N+ atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 48.732994 22.3022 2.18512 0.028911 Number of Cl atoms crossed with Number of Na+ atoms 11.224928 3.2497 3.45415 0.00055513 Number of Cl atoms crossed with Number of K atoms -77.002243 13.0809 5.8866 0.00000000411435 Number of Cl atoms crossed with Number of C(H)(H)-O(NO2) pairs -15.500818 3.58445 4.32447 0.0000154908 Number of Cl atoms crossed with Number of C(H)(H)-C(H)(H) pairs -1.5053273 0.649281 2.31845 0.0204518 Number of As atoms crossed with Number of As atoms 644.25891 64.5369 9.9828 2.54489E-23 Number of As atoms crossed with Number of C*-O- pairs -227.16751 33.1932 6.84379 8.32935E-12 Number of As atoms crossed with Number of C*-As(=O)(OH) pairs -340.6893 44.7385 7.61513 2.96105E-14 Number of As atoms crossed with Number of O-Na+ pairs -102.8218 26.1799 3.92751 0.0000866088 Number of Na+ atoms crossed with Number of Na+ atoms -24.400711 2.75067 8.87082 8.98429E-19 Number of Na+ atoms crossed with Number of C-C! pairs 145.38611 34.2222 4.2483 0.000021804 Number of Na+ atoms crossed with Number of C(H)!-C(CH3)(CH3)! pairs 83.531754 16.1316 5.17814 0.000000230012 Number of Na+ atoms crossed with Number of C(=O)-C(H)(H) pairs -24.95706 2.45727 10.1564 4.46141E-24 Number of Na+ atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs 86.342613 26.22 3.293 0.000995892 Number of Na+ atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -156.94672 23.9744 6.54643 6.28656E-11 Number of Na+ atoms crossed with Number of C(=O)-O- pairs 11.579299 2.20159 5.25951 0.000000148489 Number of Cl- atoms crossed with Number of C(H)(H)-C(H)(H) pairs 13.555238 1.57878 8.58589 1.08703E-17 Number of P atoms crossed with Number of P atoms -3.9414382 1.73682 2.26934 0.023276 Number of P atoms crossed with Number of C*C* pairs -6.9917922 2.29966 3.04035 0.00237127 Number of C*C* pairs crossed with Number of C(H)(H)-O(CH3) pairs 8.1861782 2.90582 2.81717 0.00485776 Number of C*C* pairs crossed with Number of K atoms -26.894573 6.76452 3.97583 0.0000708018 Number of C(H)!-C(CH3)(CH3)! pairs crossed with Number of C(H)(H)!-C(H)(H)! pairs -2.0643013 0.994187 2.07637 0.0378941 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!-C(H)! pairs -1.6556185 0.331835 4.98929 0.000000619835 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)*C(NH2)* pairs -10.324686 3.25812 3.16891 0.00153633 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C*-N! pairs 1.6010555 0.661982 2.41858 0.0156052 Number of C(H)(H)!-O! pairs crossed with Number of C*-N(H)! pairs 7.200532 2.88143 2.49895 0.0124778 Number of C(H)!-C(H)! pairs crossed with Number of N*N* pairs 98.150475 13.2599 7.40204 1.48892E-13 Number of C(NH2)*N* pairs crossed with Number of N!=N! pairs 68.679901 13.2436 5.1859 0.00000022067 Number of C(H)(H)-O pairs crossed with Number of C(=O)*N(CH3)* pairs 38.247372 18.7958 2.03489 0.0418978 Number of C(H)(H)-O pairs crossed with Number of C!-O(CH3) pairs 157.82567 26.5385 5.94705 0.00000000285442 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(H)*C(NH2)* pairs 18.989532 6.06353 3.13176 0.00174439 Number of C(H)=C(H) pairs crossed with Number of N*N* pairs -89.568832 29.5127 3.03492 0.00241433 Number of C(=O)-O pairs crossed with Number of C(=O)!-N(H)! pairs 22.447083 10.051 2.23333 0.0255571 Number of C(=O)-O pairs crossed with Number of C(=O)!-N(CH3)! pairs 108.62098 26.1457 4.15444 0.0000329751 Number of C(H)=C(H)(H) pairs crossed with Number of O-S(=O)(=O) pairs -46.47327 13.9476 3.332 0.000866468 Number of C(H)!-S! pairs crossed with Number of C!=C(H)! pairs -9.4592237 1.96629 4.8107 0.00000153379 Number of O--S(=O)(=O) pairs crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 251.07213 27.6496 9.08049 1.36515E-19 Number of C(=O)!-N! pairs crossed with Number of C(H)(H)-N pairs 47.576622 18.4656 2.5765 0.00999989 Number of C(=O)!-N! pairs crossed with Number of C(H)!-C(=O)(OH) pairs 16.736956 6.52445 2.56527 0.0103292 Number of K+ crossed with Number of C(=O)-O- pairs 20.667118 5.65693 3.65342 0.000260565 Number of C!-C(H)! pairs crossed with Number of C(=O)-N! pairs 23.92791 8.46656 2.82617 0.0047235 Number of C!-C(H)! pairs crossed with Number of C(H)(H)-C(H)(H) pairs 3.6513448 1.10027 3.31859 0.000909096 Number of C(H)(H)(CH3)-O pairs crossed with Number of C(=O)!-N(CH3)! pairs -123.13533 36.7559 3.35009 0.000811908 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)(H)-N pairs 9.5080557 1.40444 6.77001 1.38632E-11 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C*-N! pairs -18.810883 4.0637 4.629 0.00000373696 Number of N-O pairs crossed with Number of C(CH3)(CH3)!-S! pairs -119.05238 36.8937 3.2269 0.00125685 Number of C(H)(H)-N pairs crossed with Number of C(H)(H)-C(H)(H) pairs -1.0162103 0.30272 3.35693 0.00079211 -8.6279249 1.36178 6.33576 0.000000000250008 Number of N(=O)(=O)61.253933 13.2889 4.60941 0.00000410584 ------------------------------------------------------------------ note: response variable: heat_of_formation Printout of response values, predicted values and residuals: observed predicted residual A-796260 -37.703331 -38.901718 1.1983871 A-834735 -50.715919 -46.905094 -3.8108273 A-836339 -53.7337 -37.621151 -16.112551 AB-001 -41.144958 -22.765347 -18.379612 abacavir 18.643709 31.252342 -12.608633 abametapir 43.59346 49.038586 -5.4451256 abediterol -220.1277 -221.08711 0.95941758 abexinostat -78.30542 -78.885551 0.58013302 ABH -250.9001 -263.01517 12.115053 abikoviromycin 39.264931 36.578907 2.6860232 abscisic acid -150.3488 -156.72473 6.3759313 ABT-719 -95.809227 -120.50272 24.693489 AC 206784 -46.94611 -36.416859 -10.529251 AC 303630 -106.2188 -104.74559 -1.4732109 acadesine -177.6593 -145.32132 -32.337986 acamprosate -176.2092 -168.21506 -7.9941392 acecainide -71.322601 -75.322502 3.999903 acecarbromal -138.75951 -137.62434 -1.1351559 aceclidine -92.740479 -86.963142 -5.7773399 aceclofenac -130.66 -130.2583 -0.40169328 aceglatone -290.4324 -298.53912 8.1067238 acematacin -188.2782 -184.13928 -4.1389155 acenaphthene 38.874191 40.941437 -2.0672483 acequinocyl -167.2397 -166.80779 -0.43191203 acetal -102.8099 -108.50776 5.6978593 acetaldehyde -43.59864 -41.278175 -2.3204639 acetaldehyde ethyl phenyleth-73.716942 -77.806297 4.0893569 acetaldehyde phenethyl propy-80.664482 -81.183784 0.51930678 acetaldoxime -2.90363 -33.274799 30.37117 acetamide -49.34267 -33.274799 -16.067869 acetamidoeugenol -79.907021 -83.149597 3.242578 B-acetamido-L-alanine -137.89799 -134.79611 -3.1018927 acetaminophen -64.421066 -66.910995 2.4899251 acetaminosalol -108.9274 -109.32531 0.3979097 acetamiprid 72.120277 71.907486 0.21279517 acetanilide -19.482519 -20.618116 1.135597 acetanisole -56.227749 -48.003616 -8.2241316 acetarsone -189.3994 -188.45891 -0.9404856 acetazolamide -38.613689 -35.774212 -2.8394783 acethion -184.7617 -154.73183 -30.029869 acetic acid -101.9921 -81.033798 -20.958302 acetic anhydride -133.2162 -133.92723 0.71102518 acetoacetanilide -58.245731 -54.2239 -4.0218287 acetoacetic acid -136.24271 -136.32822 0.085520566 acetochlor -80.508179 -68.917557 -11.590624 acetohexamide -137.8452 -123.61536 -14.22984 acetol -88.362846 -86.499542 -1.8633077 acetone -53.31691 -46.743919 -6.5729899 acetone cyanohydrin -25.520729 -28.899775 3.3790448 acetone peroxide dimer -64.93911 -61.466099 -3.4730093 acetone peroxide trimer -93.652237 -96.903618 3.2513781 acetonylacetone -97.19429 -87.590263 -9.6040297 acetophenone -17.65774 -12.846585 -4.8111548 acetoprole -153.2569 -146.44164 -6.8152642 acetosulfone sodium -224.3844 -224.3844 -1.1738166E-10 acetoxolone -255.5746 -245.02402 -10.550584 1-acetoxy-2-methylnaphthalen-45.97831 -44.059242 -1.9190669 B-N-Acetyl-a,B-diaminopropio-137.8956 -134.79611 -3.0994928 N-Acetylalanine -144.11929 -143.07164 -1.0476537 N-Acetylarginine 646.57819 657.30035 -10.722181 N-Acetylaspartic acid -261.5119 -250.94885 -10.563051 acetyl bromide -43.519932 -33.62492 -9.8950109 4-acetylbutyric acid -149.5024 -147.2597 -2.2426915 acetylcarnitine -134.912 -93.960648 -40.951355 acetyl cedrene -60.61557 -34.506958 -26.10861 acetyl chloride -53.168839 -45.523106 -7.6457338 acetylcholine 66.126122 74.26371 -8.1375933 acetylcholine bromide 70.518013 59.754135 10.763874 acetylcholine chloride 40.675598 -30.597237 71.272835 2-acetylcyclohexanone -95.882179 -88.509201 -7.3729796 2-acetylcyclopentanone -92.75235 -83.043457 -9.7088938 N-acetylcysteine -127.1871 -128.38419 1.1970849 3-acetyl-2,5-dimethylfuran -64.781479 -63.305279 -1.4762006 N-Acetyldjenkolic acid -210.8679 -208.88477 -1.9831408 acetylethanolamine -93.371857 -113.05858 19.686722 acetylfentanyl -3.0665801 8.6380634 -11.704643 acetyl fluoride -98.67025 -90.132561 -8.5376873 acetylglucosamine -266.4176 -261.4881 -4.9295087 N-Acetylglutamic acid -262.01291 -258.47195 -3.5409513 N-acetylglycine -138.3105 -140.27208 1.9615748 N-acetylhistidine -102.1102 -101.71091 -0.39928511 O-Acetylhomoserine -183.70531 -177.39458 -6.3107305 1-acetylindole 0.74335003 14.120858 -13.377508 acetylleucine monoethanolami-209.65849 -215.13136 5.4728703 N-acetylmethionine -142.9424 -138.69295 -4.2494531 1-acetyl-3-methylpiperidine -67.745003 -50.762749 -16.98225 2-acetylnaphthalene -101.1904 -96.377121 -4.8132758 N-Acetylornithine -140.65829 -143.672 3.0137024 acetylpheneturide -101.2467 -105.91452 4.6678219 1-acetyl-2-phenylhydrazine 5.6729102 -12.614741 18.287651 acetyl phosphate -308.57559 -306.54422 -2.0313663 2-acetylpyridine -10.39985 -6.6736555 -3.7261944 3-acetylpyridine -10.82018 -4.2807941 -6.5393858 3-acetylpyridine -10.46892 -4.2807941 -6.1881261 4-acetylpyridine -9.9272499 -4.2807941 -5.6464558 4-acetylpyridine -9.8997698 -4.2807941 -5.6189756 2-acetyl-1-pyrroline -32.75333 -24.52475 -8.2285814 acetylsalicylsalicylic acid -187.241 -193.82452 6.5835199 acetyl sulfisoxazole -46.828018 -56.406368 9.5783472 acetyl tert-butyl dimethylin-62.564941 -52.624859 -9.9400816 6-acetyl-2,3,4,5-tetrahydrop-39.593342 -29.990494 -9.6028471 2-acetylthiophene -8.2714796 -2.7207272 -5.5507526 acetyltributyl citrate -382.75269 -392.78778 10.035093 acetyltrimethylsilane -87.036659 -102.14562 15.108963 N-acetyltryptamine -9.4181204 -10.421787 1.0036676 N-acetyltryptophan -96.093529 -94.222473 -1.8710552 acibenzolar-S-methyl 38.849972 43.639919 -4.7899485 Acid Orange 3 -154.95329 -154.23784 -0.715455 Acid Orange 5 -105.6853 -110.84912 5.1638203 Acid Orange 7 -153.9225 -165.41864 11.496147 Acid Red 14 -353.7749 -359.96576 6.1908531 Acid Red 52 -270.0697 -291.43661 21.366922 Acid Yellow 17 -358.36481 -331.56216 -26.802622 acifluorfen sodium -339.31079 -318.37012 -20.940687 acifran -109.9731 -121.61178 11.638682 acipimox 161.1689 161.1689 9.094947E-13 acitretin -83.093208 -69.929459 -13.163754 aclidinium bromide -49.656471 -52.086769 2.4303005 aclonifen 6.9143701 -5.9548097 12.86918 ACN, quinoclamine -31.761299 -16.407412 -15.353889 acolbifene -87.87294 -82.067963 -5.8049793 aconitic acid -255.8652 -250.83345 -5.031755 acridine 69.449707 67.744431 1.7052763 acridine orange 62.09605 61.88821 0.2078409 acriflavine 76.896782 58.405724 18.491056 acrinathrin -380.40421 -386.5748 6.1706042 acrivastine -21.263041 -19.861797 -1.401242 acrolein -18.26103 -17.217587 -1.043443 acronycine -45.506519 -28.500305 -17.006214 acrylamide -23.204519 -9.2142115 -13.990309 acrylic acid -75.324951 -71.893105 -3.4318435 acryloyl chloride -26.930719 -21.462517 -5.4682031 actinobolin -240.8239 -225.33382 -15.490089 actithiazic acid -144.0108 -143.58249 -0.42831579 acyclovir -71.101723 -111.64812 40.546394 acylfulvene 11.33718 -39.455601 50.792782 adafosbuvir -485.76151 -485.76151 -8.412826E-12 adamantane -34.625858 -14.635478 -19.990381 adefovir -172.5668 -165.81227 -6.7545223 adefovir dipivoxil -350.88129 -330.8931 -19.988207 adenine 56.156872 62.760422 -6.6035523 adenosine -110.2309 -97.504654 -12.726245 S-adenosylmethionine -80.918556 -80.918556 1.1227996E-10 5'-adenylic acid -315.26819 -312.01447 -3.2537355 aderbasib -107.4109 -125.34441 17.933516 adipic acid -205.05679 -206.92915 1.8723564 adipiplon 84.831268 89.211807 -4.3805394 adipoin -96.676727 -92.884224 -3.7925038 adiponitrile 45.312012 38.540764 6.7712474 adrafinil -10.61271 -26.932455 16.319744 adrenalone -100.1636 -102.54619 2.3825877 adrenosterone -121.1672 -120.81285 -0.35435063 aeruginoic acid -60.913231 -54.141582 -6.7716479 afatinib -52.236542 -61.273975 9.0374355 afegostat -143.97 -134.64902 -9.3209791 affinin -30.96545 -38.476173 7.5107245 affinine -31.001301 -31.264126 0.26282656 afimoxifene -5.5145998 -5.3344846 -0.18011552 aflatoxin B1 -160.40601 -150.74001 -9.665988 aflatoxin G1 -200.1945 -185.04501 -15.14948 aflatoxin M1 -201.8172 -196.37958 -5.4376264 afloqualone -21.703091 -28.373777 6.6706872 afoxolaner -459.7778 -451.26639 -8.5113993 afuresertib 19.158091 18.734489 0.4236007 aganepag -158.75571 -144.7112 -14.044498 aganepag ethanediol -193.0443 -192.83214 -0.21216115 aganepag isopropyl -160.65849 -151.89232 -8.7661839 ageliferin 59.117352 59.027622 0.089727581 agmatine -0.54784 19.359632 -19.907473 ahistan 31.16634 37.584064 -6.4177251 I-A09 -68.552856 -62.328423 -6.2244382 ailanthone -249.6992 -244.8358 -4.8634038 ajoene 31.780319 29.646048 2.1342731 aklomide -26.13526 -18.796955 -7.3383055 akton -204.2057 -223.12927 18.923573 alachlor -82.007538 -56.741768 -25.265772 alamifovir -467.52911 -474.30692 6.7778244 B-Alanine -98.747452 -98.409996 -0.33745751 B-Alanine betaine -36.197182 -47.937477 11.740298 D-alanine -99.813766 -78.49617 -21.317604 L-Alanine -98.01178 -78.49617 -19.515614 dl-alaninol -57.013771 -54.047058 -2.9667118 Alanosine -71.094429 -72.257156 1.1627266 L-alanosine -73.43586 -72.257156 -1.1787033 alantolactone -74.041893 -71.816566 -2.2253246 2-Alanyl-3-isoxazolin-5-one -57.528641 -57.924961 0.39631939 L-alanyl-L-alanine -139.4435 -135.55362 -3.8898747 alanylnorvaline -149.1942 -144.15736 -5.0368428 alanylphenylalanine -109.44 -104.79428 -4.6457219 albaconazole -44.138519 -37.622765 -6.5157542 albendazole -38.927841 -34.05735 -4.8704891 Albizziin -129.5311 -125.31216 -4.2189441 albuterol -133.0309 -130.25832 -2.7725847 albutoin -13.99284 -3.6974638 -10.295377 alclofenac -93.755943 -92.140053 -1.6158856 alcometasone dipropionate -282.87979 -270.16446 -12.715351 aldicarb -37.21349 -33.982201 -3.2312887 aldimorph -115.4308 -120.72671 5.2959037 aldioxa -286.55609 -281.34802 -5.2080913 aldol -93.903389 -91.965286 -1.9381037 aldoxycarb -98.168198 -113.49345 15.325246 aldrin 44.381302 54.106125 -9.7248259 aldron -82.858978 -70.960846 -11.898135 aleglitazar -107.0076 -101.05325 -5.9543529 alendronic acid -413.64191 -396.14136 -17.500553 aleplasinin -57.433331 -33.667664 -23.765669 alfadolone -187.9044 -191.52505 3.6206555 alibendol -130.959 -129.42558 -1.5334232 alicate -136.16879 -138.9819 2.8131092 alisertib -73.446068 -65.434135 -8.0119343 aliskiren -262.4509 -262.67291 0.22200532 alitame -176.9063 -157.73695 -19.169342 alitretinoin -68.459923 -65.385452 -3.07447 alizapride 24.994261 25.547783 -0.5535236 alizarin -96.991409 -79.861496 -17.129911 alizarine blue -70.923447 -49.887413 -21.036036 alizarine orange -105.3355 -103.56067 -1.7748332 Alizurol purple -31.69438 -19.738554 -11.955825 alkannin -153.80881 -152.19749 -1.6113062 alkofanone -16.67326 -36.186985 19.513725 alkyl (C10-C16) benzenesulfo-267.1973 -262.62729 -4.5700078 allantoin -110.5413 -103.42605 -7.1152511 allenolic acid -105.2723 -102.37495 -2.8973489 allethrin -83.53791 -84.892731 1.3548231 allicin 16.511629 5.6357737 10.875856 alliin -97.166153 -109.42711 12.26096 allobarbital -87.295471 -88.477463 1.181991 alloclamide -49.861301 -56.82967 6.9683719 D-Alloenduracididine -77.253326 -77.799858 0.54653114 D-Allohydroxyproline betaine25.91815 34.08086 -8.1627092 L-4-allohydroxyproline -94.635269 -76.404305 -18.230965 D-Alloisoleucine -111.2653 -111.86889 0.6035884 Allokainic acid -180.67419 -166.25018 -14.424013 allopregnanolone -142.619 -125.33759 -17.281404 allopurinol 25.97662 20.643713 5.3329077 D-Allothreonine -143.2514 -140.69302 -2.5583773 alloxan -139.1402 -144.42766 5.2874646 alloxydim-sodium 222.0023 222.0023 -4.1154635E-11 Allura Red AC -392.16 -404.56293 12.402934 allyl acetate -73.149651 -69.089432 -4.060215 allyl alcohol -30.956141 -32.524101 1.5679607 allylamine 13.94294 15.234897 -1.291957 allyl amyl glycolate -119.1783 -116.37641 -2.8018916 allylbenzene 35.337521 35.663113 -0.32559246 allyl bromide 13.43309 14.884778 -1.4516883 allyl chloride 3.2730999 2.9865916 0.28650835 allyl cyanide 43.928082 40.382179 3.5458996 S-Allylcysteine -71.839081 -69.671486 -2.1675928 allyl disulfide 46.056061 45.391396 0.66466397 allyl ether -6.1383801 -4.4332619 -1.7051181 allyl ethyl ether -30.60605 -31.126955 0.52090549 3-allylfentanyl 10.83603 20.427917 -9.5918875 allyl hexanoate -93.625923 -91.037674 -2.5882463 allyl alpha-ionone -30.33345 -28.173048 -2.1604013 allyl isothiocyanate 55.369411 59.850891 -4.4814816 S-Allylmercaptocysteine -63.79034 -57.00042 -6.7899213 allyl methacrylate -54.103531 -49.33548 -4.7680497 N-allylmethylamine 11.65386 9.7691526 1.8847069 allyl methyl sulfide 11.32909 13.969801 -2.6407111 allylprodine -50.153301 -47.20295 -2.9503524 allyl sulfide 32.52594 32.876011 -0.35006934 allyltrichlorosilane -114.2727 -114.66242 0.38972294 allyltrimethoxysilane -222.4023 -214.82404 -7.5782633 allyltrimethylsilane -34.805809 -50.066505 15.260695 allylurea -23.67593 -22.608978 -1.0669519 allyxycarb -28.47135 -17.667662 -10.803689 alminoprofen -67.526611 -65.710182 -1.8164309 almotriptan -43.725819 -34.919827 -8.805995 aloe-emodin -147.4209 -127.56181 -19.859091 alorac -125.4962 -127.79827 2.302074 aloracetam -72.470703 -56.685131 -15.785568 alosetron 25.5986 41.476788 -15.878189 alovudine -203.3656 -208.94986 5.5842671 aloxidone -105.1229 -102.35912 -2.7637868 alpelisib -160.39571 -135.65173 -24.743973 alpha-methylthiofentanyl 0.2888 7.9461894 -7.6573896 alphaprodine -71.146187 -70.401237 -0.7449556 alpidem -0.47171 13.684358 -14.156068 alprazolam 113.3253 126.71594 -13.39064 alprenolol -55.089191 -60.488342 5.3991542 alprenoxime -2.81125 -37.133049 34.3218 altemicidin -168.0154 -149.81015 -18.205252 althiazide -80.339539 -69.005066 -11.334476 altretamine 25.596109 25.089878 0.50623184 D-altrose -266.26031 -261.91925 -4.3410368 aluminium 118.0139 121.48011 -3.4662099 aluminum acetate -421.03809 -397.78894 -23.249174 aluminum ammonium sulfate 15.50185 15.50185 -4.4817483E-12 aluminum antimonide 62.632912 46.765991 15.866918 aluminum bis(acetylsalicylat-439.47101 -442.73517 3.264178 aluminum bromide -85.844032 -85.844032 1.4068746E-12 aluminum chlorohydrate -420.74051 -420.74051 -5.1159077E-12 aluminum distearate -523.05463 -526.14154 3.0869434 aluminum hydroxide -226.62981 -226.62981 -4.0927262E-12 aluminum lactate -517.65997 -523.00238 5.34238 aluminum magnesium silicate 559.80713 559.80713 9.5496944E-12 aluminum nitrate -236.9975 -264.0647 27.067209 aluminum phosphate -233.44341 -233.44341 2.8421709E-12 aluminum selenide 79.882408 84.123055 -4.2406411 aluminum silicate -346.59619 -346.59619 -8.5265128E-13 aluminum subacetate -358.14481 -351.79367 -6.3511214 alvameline 88.878708 92.986115 -4.1074047 alvimopan -102.4739 -104.31031 1.8364097 alvocidib -136.1563 -142.65849 6.5021887 AM-1220 44.451889 46.766026 -2.3141372 AM-1221 23.69503 42.776363 -19.081331 AM-1235 -20.944901 -17.793848 -3.1510515 AM-1248 -31.575951 -5.5837793 -25.99217 AM-2201 -11.43768 -19.269926 7.8322468 amantadine -30.419571 -6.6321025 -23.787468 Amaranth -458.52829 -536.8974 78.369125 ambazone 160.93581 158.10254 2.8332605 amber carane isomer 1 -69.488571 -92.222954 22.734383 amber carane isomer 2 -96.63398 -92.222954 -4.4110279 amber dioxane -118.7517 -121.09352 2.3418207 amber formate -103.9498 -106.16893 2.2191286 ambrisentan -73.652992 -104.97578 31.322788 ambroxan -81.925201 -83.117195 1.1919918 ambroxol -25.426109 -8.8620396 -16.56407 ambucaine -121.3015 -129.70909 8.4075871 ambucetamide -83.956688 -75.592468 -8.3642225 ambuside -105.3118 -109.06798 3.7561748 amdinocillin -86.603569 -91.938187 5.3346148 amdoxovir -66.009933 -64.567268 -1.4426652 amentoflavone -260.23071 -253.18964 -7.0410681 ametridione -48.365162 -54.45137 6.0862093 ametryn 13.42899 23.036304 -9.6073151 amfenac -78.401459 -71.962234 -6.4392276 AMG-36 -115.3871 -112.99766 -2.3894441 amibegron -134.26939 -123.16918 -11.100215 amibuzin -5.5874801 -11.750685 6.1632047 amicarbalide 56.500889 49.60223 6.8986611 amicarbazone -45.592369 -56.351955 10.759585 amidephrine -133.71381 -133.24232 -0.47148147 amidinomycin -35.427551 -32.659332 -2.7682166 amidithion -166.5825 -179.33675 12.754247 This field cannot be left bl-82.915047 -77.880333 -5.0347199 amidoflumet -263.5094 -276.90842 13.399019 amidosulfuron -220.78 -203.78369 -16.996315 amidothionate -89.31041 -88.328064 -0.98234338 amifampridine 27.120859 36.148796 -9.0279379 amiflamine -0.64225 5.7462988 -6.3885489 amifostine -192.79829 -166.83847 -25.959822 amiloride 4.90733 19.023935 -14.116606 aminacrine 68.193298 75.74781 -7.5545092 aminitrozole -6.2364402 -3.9051974 -2.3312426 p-aminoacetanilide -20.92989 -23.572496 2.642607 a-Aminoacetic acid -92.081146 -73.030426 -19.050728 2'-aminoacetophenone -20.03134 -10.322087 -9.7092524 3'-aminoacetophenone -20.470461 -15.800965 -4.6694946 4'-aminoacetophenone -20.815889 -15.800965 -5.014925 a-Amino-g-N-acetylaminobutyr-142.46671 -140.26186 -2.2048488 2-aminoacridine 67.1035 64.790054 2.3134463 3-aminoacridine 66.94651 64.790054 2.1564565 4-aminoacridine 67.429428 70.268929 -2.8395014 9-aminoacridine 68.202408 75.74781 -7.5453992 a-Aminoadipic acid -196.26331 -195.98744 -0.27585512 1-[3'-(g-Amino-a-g-dicarboxy-266.05511 -276.21814 10.16305 B-Aminoalanine -94.719933 -87.468285 -7.2516489 aminoallyluridine -54.093559 -50.046864 -4.0466952 g-Amino-a-methylene butyric -79.04538 -64.340553 -14.704825 2-Amino-4-(2-amino-3-hydroxy-2.98755 -17.311687 14.324139 1-aminoanthraquinone -13.90763 3.863502 -17.771132 4-aminoantipyrine 23.12335 13.034157 10.089193 6-amino-5-azaindole 45.21468 47.981083 -2.7664044 p-aminoazobenzene 88.134216 79.324486 8.8097334 o-aminoazotoluene 74.008469 73.87188 0.13659298 2-aminobenzoic acid -67.134216 -63.591743 -3.5424776 3-aminobenzoic acid -68.129784 -69.070618 0.94084018 p-aminobenzoic acid (PABA) -69.162941 -69.070618 -0.092319801 2-aminobenzonitrile 56.57037 58.209167 -1.638798 3-aminobenzonitrile 56.437199 52.730289 3.7069099 4-aminobenzonitrile 146.0806 52.730289 93.350311 alpha-amino-beta-(2-amino-2--178.1741 -177.37337 -0.80073553 3-aminobiphenyl 45.625511 44.669834 0.95567578 a-Amino-B-(2-methylene cyclo-48.402382 -82.118164 33.715782 a-Amino-B-oxalylaminopropion-212.2372 -194.02045 -18.216751 3-amino-5-bromobenzotrifluor-128.6451 -124.79601 -3.8490858 2-amino-1-butanol -61.315979 -59.512802 -1.8031778 4-amino-1-butanol -60.416359 -76.662247 16.245884 N-(4-Aminobutyl)-3-aminoprop-110.9983 -112.26959 1.2712927 alpha-Aminobutyric acid -105.3977 -100.9374 -4.4602995 beta-aminobutyric acid -104.592 -103.87574 -0.71626353 g-Aminobutyric acid betaine -30.467091 -55.460579 24.993488 g-aminobutyric acid (GABA) -104.3141 -103.87574 -0.43836355 g-Aminobutyrine -96.769531 -92.934029 -3.835505 6-aminocaproic acid -115.09 -114.80723 -0.28277564 aminocarb -55.896049 -48.987846 -6.9082036 2-Amino-2-carboxyethyl-2-gua-326.4494 -326.22647 -0.22293843 S-2-Amino-2-carboxyethylhomo-180.81709 -177.37337 -3.4437356 N-e-(2-Amino-2-carboxyethyl)-42.475571 -193.43959 150.96402 N-d-(2-Amino-2-carboxyethyl)-189.6817 -187.97385 -1.7078544 3-Amino-(3-carboxypropyldime-56.61245 -76.473083 19.86063 3-Amino-3-carboxypyrrolidine-92.685028 -66.117767 -26.567265 7-aminocephalosporanic acid -158.14371 -161.87073 3.7270207 2-amino-6-chloro-4-nitrophen-37.052471 -19.835018 -17.217451 aminochlorthenoxazin -61.112049 -61.210079 0.098031007 1-Aminocyclopropane-1-carbox-69.206512 -68.655396 -0.55111301 aminocyclopyrachlor -38.262009 -62.329361 24.06735 aminocyclopyrachlor-methyl -30.69293 -51.798485 21.105555 Amino-d-guanidinovaleric aci691.17133 685.01752 6.1537614 a-Amino-d-hydroxyvaleric aci-148.21651 -162.25021 14.03371 2-Amino-4,4-dichlorobutyric -112.8165 -109.42726 -3.38924 a-Amino-(2,5-dihydro-5-methy-112.0762 -114.40978 2.33358 2-Amino-4,5-dihydroxypentano-200.3614 -185.91438 -14.447011 1-(2-Amino-6-(3,5-dimethoxyp-42.62492 -46.440441 3.8155222 2-Amino-3-dimethylaminopropi-96.381958 -96.226166 -0.1557932 a-Amino-B,B-dimethyl-g-hydro-148.6593 -151.62451 2.9652107 4-amino-5,6-dimethylthieno[2-7.24335 6.5380621 -13.781412 a-Amino-e-amidinocaproic aci-92.504463 -94.80201 2.2975464 a-Amino-e-guanidino-g-hydrox9.5760002 20.47941 -10.903411 2-Aminoethanesulfinic acid -84.628883 -76.288597 -8.3402853 2-Aminoethanesulfonic acid -126.352 -116.04422 -10.307783 aminoethyl ethanolamine -50.32856 -68.658867 18.330309 a-Amino-g-N-ethylglutaramic -147.3158 -143.95279 -3.3630171 2-Aminoethylphosphonic acid -201.90199 -196.91544 -4.9865699 aminoethylpiperazine -4.3578901 0.62459701 -4.9824872 a-Amino-e-trimethylaminoadip-26.946039 -39.24712 12.301079 2-Amino-3-formyl-3-pentenoic-115.3012 -121.01148 5.7102833 a-Amino-g-[2-(4-carboxy)-thi-142.2352 -143.58092 1.3457232 a-Amino-g-hydroxyadipic acid-235.4427 -235.74307 0.30036706 a-Amino-g-hydroxybutyric aci-145.8606 -157.84247 11.981864 a-Amino-g-hydroxypimelic aci-243.1433 -241.20882 -1.934489 a-Aminoglutaramic acid -138.9453 -137.38048 -1.5648264 3-Aminoglutaric acid -182.1564 -182.51833 0.3619253 a-Aminoglutaric acid -216.7108 -211.59445 -5.116343 aminoglutethimide 13.46686 -1.3692266 14.836086 aminoguanidine 40.233551 27.176054 13.057496 a-Amino(O-guanidyl)-g-hydrox-78.838142 -64.549759 -14.288383 3-(4-Amino-1H-benzo[c][1,2,6-132.0407 -104.39197 -27.648731 2-Aminoheptanoic acid -120.6408 -117.33463 -3.3061676 2-Amino-4,5-hexadienoic acid-68.395241 -71.475273 3.080035 2-Amino-4-hexenoic acid -85.705727 -96.562378 10.856645 p-aminohippuric acid -106.2047 -107.33189 1.1271871 2-Amino-6-hydroxyaminohexano-115.197 -143.62114 28.424135 3-amino-4-hydroxybutyric aci-146.4859 -143.63136 -2.8545413 a-Amino-B-hydroxybutyric aci-143.41071 -140.69302 -2.7176774 g-Amino-B-hydroxybutyric aci-115.3288 -89.450653 -25.878147 gamma-amino-beta-hydroxybuty-144.84489 -143.63136 -1.2135414 2-Amino-4-hydroxy-5-methylhe-141.85809 -141.78374 -0.074359156 2-Amino-6-hydroxy-4-methyl-4-135.6974 -133.94489 -1.75251 2-Amino-3-hydroxymethyl-3-pe-125.7906 -136.31799 10.527397 2-Amino-5-hydroxy-4-oxopenta-178.06509 -173.81345 -4.2516475 a-Amino-B-hydroxyphenylpropi-116.0328 -113.33295 -2.6998563 a-Amino-B-hydroxypropionic a-138.92821 -135.22728 -3.7009213 O-(2-Amino-3-hydroxypropyl)--181.43719 -174.42561 -7.0115862 4-amino-2-hydroxytoluene -31.740761 -28.910362 -2.8303971 2-amino-5-hydroxyvaleric aci-149.19991 -162.25021 13.050309 a-Amino-B-(2-iminoimidazolid-66.948448 -63.741821 -3.2066307 2-aminoindane 17.56761 26.10528 -8.5376711 a-Amino-B-3-Indolepropionic -52.538712 -49.345085 -3.1936266 a-Aminoisobutyric acid -103.7704 -83.961914 -19.808489 B-Aminoisobutyric acid -102.2334 -101.20956 -1.023836 a-Aminoisocaproic acid -114.8344 -111.86889 -2.9655116 a-Aminoisovaleric acid -107.9555 -106.40314 -1.5523555 D-4-Amino-3-isoxazolinone -33.287071 -25.374613 -7.912457 a-Amino-B-ketobutyric acid -130.5004 -125.38651 -5.1138911 2-Amino-4-ketohexanoic acid -140.69341 -139.52357 -1.1698259 a-Amino-3-keto-5-isoxazolidi-123.8075 -126.37374 2.5662436 a-Amino-3-keto-4-isoxazoline-98.53286 -105.77326 7.2404041 2-Amino-4-ketopentanoate -136.77521 -130.85225 -5.9229469 aminolevulinic acid -137.3166 -136.99617 -0.32043383 aminolevulinic acid methyl e-129.43159 -125.75366 -3.6779385 4-amino-m-cresol -31.30636 -26.700113 -4.6062469 2-Amino-4-methoxy-trans-3-bu-114.7071 -120.13483 5.4277263 a-Amino-B-methylaminopropion-94.509232 -92.934029 -1.5752051 4-aminomethylbenzoic acid -67.624519 -63.578609 -4.0459113 a-Amino-B-methyl-g,d-dihydro-193.6512 -196.84587 3.1946766 2-Amino-4-methyl-hexanoic ac-116.3167 -117.33463 1.0179323 2-Amino-4-methyl-5-hexenoic -86.15197 -87.808296 1.6563293 2-Amino-5-methyl-4-hexenoic -94.593567 -91.952209 -2.6413608 2-Amino-5-methyl-6-hydroxyhe-131.40041 -133.94489 2.5444901 aminomethyl propanediol -103.3377 -99.268425 -4.0692759 2-amino-2-methyl-1-propanol -62.505268 -59.512802 -2.9924679 2-amino-4-methylthiazole 29.70709 46.058395 -16.351307 a-Amino-B-methyl-valeric aci-113.1431 -111.86889 -1.2742116 aminometradine -53.767239 -53.143368 -0.62387222 3-amino-2-naphthoic acid -49.446491 -42.08688 -7.3596096 1-Amino-2-nitrocyclopentane -102.6328 -135.78824 33.155441 2-amino-5-nitrothiazole 33.572441 22.557138 11.015301 2-Amino-3-(N-nitrosohydroxya-72.24118 -72.257156 0.015976667 2-amino-2-norbornanecarboxyl-93.460121 -75.211861 -18.24826 a-Amino-octanoic acid -121.3853 -122.80038 1.4150763 5-aminoorotic acid -154.79491 -148.32382 -6.4710755 (2S,5R)-N-[4-(2-Amino-2-oxoe-102.8084 -92.770973 -10.037426 aminooxyacetic acid -93.550636 -132.69987 39.149231 6-aminopenicillanic acid -98.676262 -81.189392 -17.486866 L-2-amino-4-pentenoic acid -80.245323 -76.876808 -3.3685086 aminophenazone 22.65906 2.1026685 20.556391 m-aminophenol -17.361679 -26.713247 9.3515673 o-aminophenol -21.04446 -17.96574 -3.0787189 p-aminophenol -23.220539 -26.713247 3.492707 4-amino-D-phenylalanine -72.760307 -69.994446 -2.7658644 4-amino-3-phenylbutyric acid-74.244461 -75.444145 1.1996855 a-Amino-B-phenylbutyric acid-72.957649 -72.505806 -0.45184055 2-amino-4-phosphonobutyric a-292.68729 -287.56702 -5.1202726 2-amino-3-phosphonopropionic-287.4617 -283.5614 -3.9003053 2-amino-5-phosphonovaleric a-298.51199 -291.57266 -6.9393396 aminophylline -92.203873 -105.5218 13.317939 2-amino-4-picoline 16.93388 19.324711 -2.3908315 a-Aminopimelic acid -201.16811 -201.45319 0.28508881 4-Aminopipecolic acid -98.37944 -91.122215 -7.2572269 1-Amino-D-proline -74.213768 -85.656471 11.442699 cis-3-Aminoproline -92.121002 -85.656471 -6.4645309 2-aminopropanol -56.16407 -54.047058 -2.1170118 1-amino-2-propanone -45.029919 -38.740543 -6.2893753 aminopropionitrile 25.87351 24.324966 1.5485431 p-aminopropiophenone -25.42395 -24.249866 -1.1740842 N-Aminopropylmorpholine -49.217091 -45.413231 -3.803858 N-(3-Aminopropyl)-N-octadecy-109.4349 -167.70055 58.26564 aminopropylon -21.503281 -37.707138 16.203857 3-aminopropyltriethoxysilane-259.33389 -258.84198 -0.49192038 aminopterin -138.28551 -135.87149 -2.4140022 aminopyralid -70.924118 -63.457008 -7.4671116 3-aminopyrazine-2-carboxylic-52.093559 -52.207989 0.11442874 3-amino-4-pyrazolecarboxylic-46.19474 -56.144642 9.9499006 2-aminopyridine 26.495951 24.790455 1.7054946 3-aminopyridine 28.19211 28.145422 0.046687789 4-aminopyridine 27.467381 28.145422 -0.67804223 aminopyrine 22.74085 2.1026685 20.638182 aminorex 4.0603499 2.7238724 1.3364776 p-aminosalicylic acid hydraz-39.32338 -85.364365 46.040985 p-aminosalicylic acid -110.6282 -112.09487 1.4666704 a-Aminosuccinamic acid -134.7486 -131.91473 -2.8338702 a-Aminosuccinic acid -187.1795 -185.05595 -2.123543 2-aminotetralin 10.61427 20.639536 -10.025267 2-aminothiazole 39.357948 57.498112 -18.14016 2-amino-4-thiazoleacetic aci-55.630932 -73.539253 17.908323 a-amino-2-thiopheneacetic ac-56.497002 -51.292782 -5.2042179 aminotrimethylene phosphonic-572.46271 -568.95325 -3.5094686 2-Amino-3-ureidopropionic ac-130.5155 -125.31216 -5.2033439 amiphos -188.9726 -177.5269 -11.445699 amiphos (DAEP) -138.6841 -148.20276 9.5186558 amiprilose -263.04559 -252.19389 -10.851705 amiprofos-methyl -109.4349 -103.30784 -6.1270647 amisometradine -56.102161 -64.261589 8.1594257 amitifadine 35.08617 29.935276 5.1508937 amiton -189.7052 -193.11229 3.4070826 amitraz 56.140621 67.328552 -11.187929 amitriptyline 50.884991 47.867687 3.0173042 amitriptylinoxide 65.031731 63.81435 1.2173808 amitrole 49.686329 67.279541 -17.593208 amixetrine -43.849171 -47.325909 3.4767373 amlexanox -123.6223 -106.62742 -16.994881 ammonium acetate -89.559311 -82.379257 -7.1800547 ammonium benzoate -54.76181 -62.037659 7.2758489 ammonium bicarbonate -139.8432 -124.84496 -14.99824 ammonium bifluoride -142.34061 -126.216 -16.124596 ammonium bimalate -222.4422 -248.6765 26.234301 ammonium binoxalate -171.67731 -186.64935 14.972059 ammonium bisulfate -184.3933 -170.8802 -13.5131 ammonium bisulfite -129.5919 -122.94875 -6.6431489 ammonium bitartrate -259.4451 -293.40237 33.957272 ammonium caprylate -120.8249 -130.61073 9.7858343 ammonium carbamate -84.681122 -68.910133 -15.770985 ammonium chloride -27.860189 -36.340599 8.4804106 ammonium cumenesulfonate -105.3525 -109.35757 4.0050764 ammonium dithiocarbamate 20.61076 49.377911 -28.767153 ammonium fluoride -71.679047 -60.536053 -11.142997 ammonium formate -60.762379 -76.913513 16.151131 ammonium hydrosulfide -5.6213598 19.641106 -25.262466 ammonium hydroxide 149.12869 149.12869 1.0231815E-12 ammonium lactate -141.8493 -146.34903 4.4997301 ammonium lauryl sulfate -233.4281 -241.73793 8.3098288 ammonium mandelate -96.805977 -105.88113 9.0751467 ammonium mercuric chloride -200.8707 -202.20062 1.3299229 ammonium nitrate -47.244308 -50.121906 2.8775961 ammonium oxalate -163.2843 -170.84959 7.5653009 ammonium peroxydisulfate -311.42099 -322.02341 10.60241 ammonium phosphate, dibasic -251.26691 -210.8416 -40.425301 ammonium phosphate, monobasi-249.1843 -232.83354 -16.350763 ammmonium picrate -58.212818 -64.812447 6.5996261 ammonium salicylate -98.139442 -113.23774 15.098296 ammonium sulfamate -126.0284 -114.7897 -11.238706 ammonium sulfate -182.83411 -150.61139 -32.222717 ammonium sulfite -109.1249 -94.504105 -14.620791 ammonium thiocyanate 43.031181 52.791767 -9.7605858 ammonium trichlorotelluride -77.923859 -77.923859 -4.5474735E-12 ammonium valerate -104.2781 -108.04144 3.763334 ammonium xylenesulfonate -102.5196 -104.20319 1.6835958 amobarbital -155.12131 -152.99586 -2.1254289 amocarzine 81.512367 81.322838 0.18952973 amonafide -38.008999 -18.470119 -19.538879 amoxapine 40.619991 42.81876 -2.1987708 amoxicillin -145.1317 -126.52286 -18.608845 ampakine -112.0725 -112.15286 0.080362134 amphenidone 15.00526 8.9148712 6.0903893 amphenone B 4.8627901 -1.2552422 6.118032 amphetamine 11.27951 14.140155 -2.8606451 amphetaminil 76.945328 70.25666 6.6886687 ampicillin -100.2078 -80.22998 -19.977821 ampropylfos -201.4254 -180.85443 -20.570963 amsacrine -7.42764 -9.6192865 2.1916468 Amudol -112.6956 -112.98078 0.28518501 amygdalin -399.1279 -415.35983 16.23192 amyl acetate -114.923 -109.81968 -5.1033187 n-amylamine -27.321289 -25.222923 -2.098366 n-amyl butyrate -124.6035 -120.65482 -3.9486849 amyl chloride -38.219158 -38.976555 0.75739658 amyl cinnamal -22.107639 -30.334536 8.2268953 amyl ether -89.663116 -86.438606 -3.2245159 t-amyl methyl ether -67.804588 -78.447662 10.643076 amyl nitrate -37.00119 -37.008034 0.0068425927 amyl nitrite -29.347601 -31.450605 2.1030054 amylocaine hydrochloride -54.402222 -59.564335 5.1621146 anabasine 18.45158 27.080973 -8.6293917 anacardic acid (C15:3, all-Z-108.8991 -111.7093 2.8101974 anagrelide -5.1754599 7.6336193 -12.809079 anamorelin -30.837339 -48.246456 17.409115 anandamide -90.630798 -86.52742 -4.1033821 anastrozole 120.2915 115.74886 4.5426364 anatabine 44.451721 48.672817 -4.2210975 anatoxin-a -34.249371 -26.47777 -7.7716002 ancitabine -106.3309 -109.46568 3.1347814 ancymidol 7.9777398 -13.371933 21.349672 andoprim 6.3319001 8.4705019 -2.1386023 androisoxazole -52.814308 -44.164143 -8.6501684 5alpha-androstane-3beta,17be-144.05009 -129.71262 -14.337478 4-androstenediol -119.875 -114.40611 -5.4688916 5-androstenediol -114.5718 -111.09487 -3.4769287 anemonin -99.168411 -91.541489 -7.6269202 anethole -9.3648996 -13.713739 4.3488398 angelicin -49.171398 -58.258163 9.0867624 anhalamine -95.889107 -84.936745 -10.952369 1,4-anhydroxylitol -176.58971 -173.34882 -3.2408817 anilazine 49.17841 69.297142 -20.118731 aniline 21.34465 19.579632 1.7650188 aniline mustard 3.4579899 10.447274 -6.9892845 anilofos -115.89 -115.5331 -0.35690713 aniracetam -94.13401 -90.554535 -3.5794728 p-anisaldehyde -49.165131 -42.537872 -6.6272559 anise alcohol -60.450649 -57.844387 -2.6062622 p-anisic acid -104.7889 -101.27327 -3.5156269 anisole -14.52138 -12.623022 -1.8983583 anisomycin -102.6694 -96.40799 -6.2614112 o-(p-anisoyl)benzoic acid -102.5079 -110.48486 7.9769664 anisuron -69.010437 -50.418888 -18.591551 anisyl acetate -102.6549 -94.591339 -8.0635614 anisylacetone -66.790337 -58.935104 -7.8552341 p-anol -15.80908 -24.849585 9.0405054 anserine -99.774483 -96.368134 -3.4063501 antazoline 70.582382 75.959145 -5.3767638 anthracene 61.724789 63.964367 -2.2395759 anthralin -77.8526 -59.470703 -18.381897 anthramycin -109.3502 -82.068451 -27.281746 anthranilic acid -67.62307 -63.591743 -4.0313277 B-Anthraniloyl-a-aminopropio-104.1999 -100.61916 -3.5807459 anthrarobin -68.081917 -56.202076 -11.879845 anthrarufin -101.1606 -83.130127 -18.030474 anthrone 11.46649 24.998428 -13.531939 anticapsin -142.0481 -158.89879 16.850695 antimony 322.3555 322.3555 1.6484591E-12 antimony trioxide -10.08136 -10.08136 1.8829382E-13 antimony trisulfide 27.17119 75.160362 -47.989174 antipyrine 23.6763 5.0307808 18.645519 antirrhinin -391.67599 -412.09052 20.414501 apabetalone -134.21271 -125.29354 -8.9191599 apazone -19.03779 -10.053004 -8.984786 apholate 140.7702 140.7702 -3.009859E-11 apigenin -134.20531 -137.36769 3.1623921 apiole (parsley) -95.668213 -104.18259 8.5143805 apixaban -49.865479 -25.847544 -24.017937 aplaviroc -220.38091 -217.37958 -3.001323 aplindore -57.941051 -58.813488 0.87243783 apoatropine -42.399059 -43.363266 0.96420747 apocodeine -36.99012 -22.866182 -14.123937 apocynin -95.722473 -91.02787 -4.694602 apomorphine -43.91703 -30.7334 -13.18363 appelide -211.0809 -213.09581 2.0149112 apraclonidine 39.795502 15.674151 24.121347 apremilast -200.7336 -205.41463 4.6810255 aprepitant -369.16422 -388.70657 19.54236 apricitabine -67.134689 -76.544434 9.4097414 apricoxib -34.38736 -25.959505 -8.4278536 aprobarbital -116.0249 -118.00379 1.9788941 apronalide -80.28476 -81.353645 1.0688869 arabinose -224.862 -213.10445 -11.75756 L-arabinitol -234.17821 -232.00441 -2.1737895 2-arachidonoylglycerol -176.18221 -179.70834 3.5261497 arachidyl alcohol -154.2915 -155.18954 0.89803785 ara-DMAP -111.645 -109.57545 -2.0695453 aranidipine -163.30659 -156.9362 -6.3704033 aramite -169.9485 -169.9485 5.0278004E-11 arbaclofen -81.339409 -79.689072 -1.6503347 arbaclofen placarbil -274.7478 -274.8028 0.055007011 arborescin -87.954178 -108.26095 20.30677 arbutin -226.7184 -229.6757 2.9573071 arecoline -75.807281 -75.211861 -0.5954209 arginine 691.17133 685.01752 6.1537614 arhalofenate -266.57141 -266.25919 -0.31220093 alpha-parinaric acid -86.731239 -84.303764 -2.4274731 armodafanil -8.4209003 -22.870787 14.449886 arogenic acid -237.618 -221.43935 -16.17865 arotinolol -22.460739 -12.173218 -10.287522 arprinocid 31.829969 35.755741 -3.925772 arsabenzene 63.28912 22.450075 40.839046 arsacetin -146.5432 -145.43466 -1.1085358 arsanilic acid -106.5013 -105.23692 -1.2643839 arsenic 526.99512 526.99512 1.4779289E-12 arsenic acid -196.6534 -170.46974 -26.183651 arsenicin A -106.7197 -106.7197 2.5430325E-10 arsole 51.93261 30.962084 20.970526 artemotil -164.453 -157.23824 -7.2147651 articaine -109.1106 -96.57444 -12.536163 ar-turmerone -33.300991 -25.724369 -7.5766201 arzoxifene -57.197201 -40.989403 -16.207798 ascaridole -18.796181 -22.786991 3.9908104 ascorbic acid [vitamin C] -234.5903 -237.11209 2.5217979 asenapine 15.17027 18.141758 -2.9714875 asoprisnil -76.900078 -70.159416 -6.7406635 asparagine -108.2543 -116.26202 8.0077257 asparagusic acid -76.184547 -83.047112 6.8625612 asparenomycin B -185.9183 -209.5748 23.656506 aspartame -193.4874 -184.92442 -8.5629749 aspartic acid -211.0468 -185.05595 -25.990843 aspirin -144.6734 -147.95892 3.2855277 astaxanthin -69.56134 -69.009583 -0.55175418 asulam -129.7606 -121.51591 -8.2446899 atagabalin -123.0687 -121.36369 -1.7050135 ataluren -42.702061 -34.904881 -7.7971787 atenolol -112.7194 -112.92915 0.20975482 atipamezole 39.228271 58.715557 -19.487288 atogepant -312.9296 -297.83197 -15.097621 atomoxetine 2.49283 -4.3033991 6.7962294 atopaxar -170.5732 -169.79884 -0.77435553 atovaquone -62.86552 -52.827927 -10.037594 atrazine 5.1149802 20.341013 -15.226033 atrolactamide -61.644299 -50.064575 -11.579724 atrolactic acid -110.8707 -97.82357 -13.047127 atromentin -155.45959 -158.84921 3.3896062 atropic acid -46.066719 -32.98085 -13.085869 atropine -109.6908 -108.20599 -1.4848107 aurantium -127.217 -128.8454 1.6283975 aurin -26.27368 -43.103416 16.829735 laurylamine dipropylenediami-76.610184 -108.81318 32.202999 avacopan -223.9814 -211.20645 -12.774949 avagacestat -223.8215 -205.92975 -17.891748 avatrombopag -42.118099 -22.300064 -19.818035 avibactam -197.54939 -224.62689 27.077486 aviglycine -111.5312 -110.20714 -1.3240656 avobenzone -81.166344 -83.727325 2.5609829 axelopran -188.34129 -168.38615 -19.955139 axitinib 111.2366 111.88575 -0.64915001 axomadol -119.4531 -111.06055 -8.3925543 azacitidine -174.1498 -178.35724 4.2074351 azacyclonol 3.8079901 1.7254057 2.0825844 5-azaindole 48.95924 54.290432 -5.3311915 azamethiphos -197.6113 -210.68192 13.070616 azanidazole 65.382828 74.818359 -9.4355259 azaperone -28.195459 -28.861179 0.66571933 azaserine -112.7531 -121.64388 8.8907824 azasetron -56.51997 -47.448154 -9.0718155 azathioprine 98.95488 98.762573 0.19230761 6-azauridine -205.02271 -205.70645 0.68375796 AZddU -69.087357 -69.087357 -3.1832315E-12 azelaic acid -221.339 -223.32639 1.9873883 azepane -16.438869 -15.382154 -1.0567158 azepine 53.86401 60.957611 -7.0936031 azete 103.2784 43.695553 59.582848 azetidine 9.4215097 1.0150777 8.4064322 Azetidine-2-carboxylic acid -78.488037 -88.194099 9.7060604 2-azetine 47.657139 22.606922 25.050217 azidamfenicol -26.275129 -52.495956 26.220829 azidocillin -25.99308 -33.921562 7.9284825 azilsartan -48.32309 -46.378983 -1.9441074 azilsartan kamedoxomil -234.1646 -234.1646 2.2737368E-13 azilsartan medoxomil -136.185 -113.9126 -22.2724 azimsulfuron -4.95752 -18.352432 13.394912 azinphos-ethyl -51.311729 -39.00182 -12.30991 azinphos-methyl -42.395161 -41.931534 -0.46362498 azintamide 9.4179001 16.040537 -6.6226377 aziprotryn 98.898033 83.481163 15.41687 aziridine 31.618481 6.4808216 25.137659 1H-azirine 84.877281 28.072666 56.804611 2H-azirine 73.094383 21.787334 51.307045 azirinomycin -15.81135 -61.639729 45.828377 azithiram 119.9592 76.486938 43.472263 azobenzene 90.824852 82.27887 8.5459833 2,2'-azobisisobutyronitrile -4.9527202 -18.310266 13.357547 azocane -18.791809 -20.847898 2.0560882 azocine 85.989807 76.580498 9.4093122 azodicarbonamide -35.512989 -18.407269 -17.105721 aztreonam -153.1169 -154.61876 1.5018566 azulene 81.368057 102.7244 -21.356342 azure A 88.946793 81.35675 7.5900364 azure B 88.08506 77.718559 10.366499 azure C 79.004097 95.952705 -16.948603 2C-B -46.165119 -45.606613 -0.55850673 baicalein -129.44231 -124.29318 -5.1491199 baikiain -77.463707 -73.407249 -4.0564637 balapiravir -246.09309 -246.09309 1.1482371E-11 balinol -62.056629 -67.521957 5.4653258 balipodect 304.46521 304.46521 1.961098E-11 bamethan -85.665993 -88.30558 2.6395872 BANAMITE 65.229897 76.338936 -11.109035 barasertib -46.256489 -27.21468 -19.041809 barbital -139.013 -136.59863 -2.4143608 barbituric acid -123.9824 -125.32359 1.3411947 bardoxolone -141.7581 -148.27357 6.5154681 bardoxolone methyl -133.3129 -140.18442 6.8715167 baricitinib 81.572456 70.376541 11.195918 barthrin -109.2223 -102.34428 -6.8780217 BAS 454 06F 113.5346 117.30758 -3.7729783 BASF Lab 149 202F -65.568489 -62.054382 -3.514106 batabulin sodium -405.52679 -405.52679 -6.3948846E-11 bavisant -27.139799 -47.04039 19.900589 Bayer polysiloxane insectici-657.16858 -655.25415 -1.9144245 Bayer polysiloxane insectici-526.18762 -508.04388 -18.143728 Bay N-7133 -18.904711 -23.469837 4.5651269 bazedoxifene -52.046909 -44.611526 -7.4353824 BBSO -121.7384 -142.95229 21.213882 BCPC -79.734421 -81.30838 1.5739586 BCX4430 -63.789089 -64.150169 0.36107847 B,B'-Dithiodi-(a-aminopropio-169.625 -159.39223 -10.232766 BEC -232.4034 -234.03738 1.633978 beclabuvir 47.995491 -33.307339 81.302826 beclamide -32.109322 -30.192045 -1.9172751 beclobrate -94.867638 -97.578773 2.7111299 beclometasone dipropionate -277.3609 -277.60217 0.24128324 becocalcidiol -97.66497 -114.67841 17.013441 bederocin 9.7012901 3.6662273 6.0350628 bedoradrine -176.6924 -160.31856 -16.373842 befetupitant -319.74399 -304.80722 -14.936773 beflubutamid -230.9539 -226.97777 -3.9761374 befunolol -119.4951 -129.95364 10.45855 begacestat -391.8945 -387.61432 -4.2801914 behenyl hydroxyethyl imidazo-151.7025 -135.01624 -16.686272 belinostat -40.583679 -33.438541 -7.1451373 belnacasan -242.0627 -231.06062 -11.00208 bemegride -108.6795 -108.27032 -0.40918592 bemotrizinol -142.7404 -154.05708 11.31668 bempedoic acid -307.94861 -310.1153 2.1666892 benazolin -89.556831 -85.975304 -3.5815227 benazolin-ethyl -86.54361 -80.000923 -6.5426865 benclothiaz 37.489281 38.998924 -1.5096426 bendamustine -79.865959 -81.740822 1.8748587 bendazac -31.01775 -33.000175 1.9824256 bendiocarb -127.3664 -130.18573 2.819334 benefin -160.6933 -155.94427 -4.7490187 benfluorex -199.7184 -191.28831 -8.4300842 benfuresate -138.23531 -150.5069 12.271596 benmoxine 32.558559 16.176016 16.382544 benomyl -86.269859 -79.870728 -6.3991308 benoxacor -56.508808 -65.642334 9.1335268 benquinox 69.339561 30.99498 38.344582 benserazide -169.4041 -169.02591 -0.37819654 bensulfuron-methyl -190.65581 -188.21642 -2.4393771 bensulide -153.85899 -148.70845 -5.1505551 bensultap -17.633341 -17.633341 -5.6132876E-11 bentaluron 8.9046202 17.425285 -8.5206642 bentazone -89.664124 -66.819824 -22.844297 benthiavalicarb -135.31709 -102.20252 -33.114574 bentranil -8.2721205 -10.890576 2.6184561 benz[e]acephenanthrylene 93.690437 87.654144 6.0362973 benzadox -142.588 -142.72424 0.13624442 beta-benzalbutyramide -10.5774 -12.626674 2.0492733 benzal chloride 7.8554702 8.5784073 -0.7229377 benzaldehyde -10.63924 -7.3808413 -3.2583988 benzalkonium chloride -37.96196 -5.8841991 -32.077763 benzamacril-isobutyl -21.604231 -32.647907 11.043677 benzamide -14.23959 -13.659049 -0.58054084 benzanilide 15.17302 15.276451 -0.10343077 1,2-benzanthracene 75.526802 81.338158 -5.8113551 benzanthrone 33.66151 45.681099 -12.01959 benzarone -52.18203 -61.387718 9.2056866 benzbromarone -33.777161 -39.543945 5.7667871 benzene 23.45656 22.534012 0.92254877 1,2-benzenedithiol 33.252171 42.977943 -9.7257748 benzenesulfonamide -38.540878 -36.925514 -1.6153646 benzene sulfonic acid -94.646233 -84.840195 -9.806035 benzestrol -73.70182 -85.346107 11.644285 benzfendizone -261.93311 -286.77567 24.842562 benzhydrylamine 50.166302 53.503235 -3.3369339 benzidine 43.121632 41.715454 1.4061759 benzil -13.04824 -14.830416 1.7821759 benzilic acid -75.347633 -63.926239 -11.421391 benzimidazole 47.765919 48.852169 -1.0862508 benzipram -18.900869 -5.4926887 -13.408181 1,2-benzisothiazoline-3-one -5.9405398 13.48422 -19.424759 benznidazole 15.02172 18.115082 -3.0933611 benzobicyclon -58.693298 -60.973362 2.2800617 benzocaine -65.562119 -64.430588 -1.1315292 benzoctamine 48.63065 50.104767 -1.4741156 benzodepa -66.488861 -65.115059 -1.3737979 benzofenap -35.990978 -33.164406 -2.826575 benzofluor -204.119 -198.12587 -5.9931269 benzo[j]fluoranthene 98.1306 87.654144 10.476458 benzo[k]fluoranthene 96.00193 90.995529 5.0063996 benzofuran 12.06437 5.7987146 6.2656555 benzohydrol 5.6866298 5.744236 -0.057606131 benzohydroxamic acid -18.49345 -17.748308 -0.74514085 benzoic acid -66.152573 -66.116241 -0.036329877 benzoic anhydride -62.25246 -65.131775 2.8793125 benzonitrile 58.499008 55.684669 2.8143396 benzo[ghi]perylene 83.507843 100.65291 -17.145065 benzophenone 17.592751 15.084436 2.5083134 benzophenone-2 -166.1969 -163.54982 -2.6470799 benzophenone-9 -321.85709 -329.45535 7.598249 1,2-benzopyran 3.3795199 3.9264271 -0.54690701 benzo[e]pyrene 76.691383 87.654144 -10.962763 1,2-benzoquinone -29.85918 -41.670719 11.81154 1,4-benzoquinone -31.53278 -41.670719 10.137939 benzo(RST)pentaphene 98.13353 108.36932 -10.235789 benzotemap -4.4948502 -13.652249 9.1573992 benzothiadiazine 51.34333 64.94313 -13.599798 1,2,3-benzotriazole 85.470787 82.01593 3.4548626 benzotrichloride 3.89066 4.333478 -0.44281793 benzotrifluoride -134.9485 -129.49489 -5.453609 benztropine 11.4831 0.63468748 10.848413 benzovindiflupyr -40.76368 -61.356224 20.592545 benzoxazinone -48.032982 -45.01749 -3.0154896 benzoxazole 15.99369 8.9262447 7.0674448 benzoximate -83.639893 -97.047638 13.407748 benzoyl chloride -18.285191 -11.625771 -6.6594191 benzoyl peroxide -43.782009 -38.865673 -4.916338 benzoylprop-ethyl -81.875778 -74.377441 -7.4983358 3,4-benzphenanthrene 77.590591 77.996765 -0.40617701 benzphetamine 35.536129 31.640259 3.8958719 benzpyrinium bromide 129.0237 71.479019 57.544685 benzthiazole 54.075031 60.024002 -5.9489741 benzthiazuron 19.97138 34.700886 -14.729506 benzydamine 46.30286 49.785889 -3.4830301 benzyl acetate -63.51561 -59.343498 -4.1721125 benzyladenine 106.2128 99.732605 6.4801936 6-benzyladenine 82.16217 84.998184 -2.8360169 benzyl alcohol -21.968281 -22.687355 0.7190749 benzylamine 22.06838 25.071644 -3.003263 6-benzylaminopurine 82.84095 84.998184 -2.1572368 N-benzylaniline 48.22094 49.675556 -1.4546164 benzyl benzoate -27.54784 -25.036579 -2.5112603 benzyl bromide 24.1812 24.721523 -0.54032415 benzyl 2-bromoethyl ether -14.34289 -11.094657 -3.2482333 benzyl butyrate -65.25161 -68.200172 2.9485648 benzyl carbamate -49.72794 -51.281437 1.553495 benzyl chloride 12.15277 12.823338 -0.67056751 benzyl cinnamate -14.32311 -7.0517793 -7.2713308 benzyl cyanide 53.123619 50.218925 2.9046936 benzyl ether 12.59908 18.83391 -6.2348299 benzylethyldimethylammonium 6.9607501 13.915299 -6.9545488 benzyl ethyl ether -22.33787 -21.381018 -0.95685202 benzylfentanyl -0.56076002 8.6380634 -9.198823 benzyl formate -54.71442 -45.030529 -9.6838894 benzylhydrochlorothiazide -80.065567 -66.840683 -13.224883 benzylideneacetone -4.9361701 2.245867 -7.1820369 benzylideneaniline 70.510712 68.809746 1.7009624 benzyl methyl ether -17.83251 -17.923372 0.090862848 1-benzyl-3-methyl-2-thiourea52.28912 50.276794 2.012326 benzylpenicillinic acid -100.5226 -91.594612 -8.9279881 benzylpenicillin potassium -90.384689 -88.534065 -1.8506241 benzylpenicillin sodium -95.695251 -109.45911 13.763864 o-benzylphenol -0.10144 2.4756081 -2.5770481 p-benzyl phenol -2.1018 -0.79301977 -1.3087802 benzylpiperazine 21.824551 26.518557 -4.6940064 benzylsulfamide -14.38993 -8.6941996 -5.6957302 p-(benzylsulfonamido)benzoic-106.1271 -105.50351 -0.62359184 benzyl 2,2,2-trichloroacetim-8.9941702 -15.472066 6.4778957 benzyltrichlorosilane -105.2154 -104.82568 -0.38972294 2-benzyl-4,4,6-trimethyl-1,3-78.216202 -85.396667 7.1804709 benzylurea -16.777491 -12.772232 -4.0052576 bephenium 169.4785 140.88565 28.592855 bergapten -85.382851 -93.992683 8.6098366 bermoprofen -120.4392 -120.99747 0.55826563 besonprodil -99.179298 -109.75867 10.579371 bespiridine 93.913002 114.61638 -20.703375 betahistine 22.27109 20.313084 1.9580055 betaine -48.688671 -40.414379 -8.274292 beta ionone epoxide -63.455589 -84.520012 21.064425 betamipron -107.9881 -109.84325 1.8551511 betanidine -132.341 -145.63286 13.291861 betazole 42.086529 35.989399 6.0971313 bethanechol chloride -86.565887 -93.044342 6.4784551 bethanidine 35.660461 39.987675 -4.3272161 betonicine -98.241478 -101.36736 3.1258731 betrixaban -10.10466 -12.450971 2.3463109 betulin -145.8286 -147.53377 1.7051692 betulinic acid -188.0011 -185.53778 -2.4633269 bevenopran -97.0186 -94.917114 -2.101485 bevirimat -316.4455 -335.65164 19.206129 bezafibrate -126.7955 -135.69072 8.8952255 2C-B FLY -7.78969 -46.521938 38.732246 BHC (hexachlorocyclohexane) -50.125221 -48.85511 -1.2701114 BHT -67.319847 -66.413307 -0.90654349 BIA 10-2474 7.0561099 -0.17069559 7.2268057 bialaphos -273.71909 -268.1821 -5.5369964 bibenzonium bromide 57.091679 65.013702 -7.9220195 bibenzyl 37.043709 40.034115 -2.9904044 BIBW 2992 -73.638779 -62.710571 -10.928209 bicalutamide -253.1095 -267.00168 13.892176 bicine -182.97459 -146.7422 -36.232403 bicozamycin -262.25629 -282.60968 20.353395 bictegravir -254.0056 -242.55067 -11.454921 bicyclonona-1,3-diene 11.90985 17.025553 -5.1157026 bicyclo(1,5)octane -34.951881 -24.476248 -10.475632 (1,1'-bicyclopentyl)-2-yl 2--104.0157 -110.96801 6.9523063 bicyclopyrone -282.66031 -264.04001 -18.620295 bifemelane -3.3917999 -5.8250742 2.4332743 bifenazate -54.842129 -74.633492 19.791363 bifenox -73.729889 -70.011963 -3.7179308 bifeprunox 11.23719 4.0325427 7.2046471 bifluranol -150.2166 -153.36104 3.1444395 binimetinib -74.129379 -82.882057 8.7526779 binapacryl -81.69561 -71.042839 -10.652772 binedaline 87.102768 68.19059 18.912178 bioallethrin -83.543892 -84.892731 1.3488431 biochanin A -135.2207 -126.23185 -8.9888535 N-1386 biocide -64.616402 -110.85132 46.234921 bioethanomethrin -58.300941 -76.082787 17.781849 biopterin -65.36734 -71.968781 6.6014433 biotin -137.8764 -119.95972 -17.916677 biotinyllysine -157.9175 -145.14743 -12.770066 biphenamine -90.948669 -86.559258 -4.3894129 biphenyl 47.61517 47.624214 -0.0090442868 p-biphenylamine 45.37262 44.669834 0.70278579 biphenylene 109.8591 52.906563 56.952538 N-biphenylmethylpyrid-4-one 43.166161 39.795071 3.3710876 2,2'-bipyridine 62.686481 59.970074 2.7164068 birabresib 57.187229 78.03566 -20.848429 biricodar -196.59579 -198.58098 1.9851708 alpha-bisabolene -12.27092 -8.7429237 -3.5279958 beta-bisabolene -5.3678999 -6.8011889 1.4332889 gamma-bisabolene -16.440189 -16.581776 0.14158495 bisabolol -73.981522 -71.643913 -2.3376093 bisabolol oxide A -110.4521 -121.47544 11.023342 bisacodyl -78.501961 -80.056961 1.554999 bisazir 50.4646 43.053131 7.4114685 2,5-bis(1-aziridinyl)-3,6-bi-100.8799 -137.6837 36.803799 2,3,4,5 bis(2-butylene) tetr-37.14064 -35.886078 -1.2545625 N,N-bis(carboxymethyl)-alani-582.07422 -565.80835 -16.265848 bis(difluoromethylsulfonyl)z-197.6871 -216.17673 18.489622 3,5-Bis(1,1-dimethylethyl)-4-242.8166 -243.2915 0.47490904 (2,2-bis((3,7-dimethyl-2,6-o-68.078499 -68.112152 0.033654734 Bismark Brown Y 149.4538 141.16396 8.2898417 bismuth 1140.311 1140.311 4.5474735E-13 bismuth oxychloride 40.725201 41.729469 -1.0042684 bismuth phosphate -117.4933 -112.58264 -4.910655 bismuth subsalicylate -52.09938 -47.326031 -4.7733493 bisoxatin -70.714828 -85.450401 14.735573 bisoxatin acetate -140.8819 -152.2363 11.3544 bisphenol A -52.72924 -58.017387 5.288146 bisphenol B -55.895168 -63.483131 7.5879598 bispyribac -117.4609 -110.37405 -7.0868487 1,4-bis(trichloromethyl)benz-14.79671 -13.867056 -0.9296546 bistrifluron -417.8497 -407.33047 -10.519235 bithionol -49.75705 -33.632702 -16.12435 bitopertin -434.37729 -438.44101 4.063724 bitoscanate 110.616 111.99792 -1.3819244 biuret -74.349716 -73.581955 -0.76776546 blonanserin -11.99302 -9.1915464 -2.8014731 blue-emitting molecule 88.572212 81.024788 7.5474248 BMS-182193 -243.3802 -255.80779 12.427583 BMS-186318 -350.01419 -364.42474 14.410547 BMS-248 3.7909501 23.967278 -20.176327 BMY7378 -105.4036 -98.951347 -6.4522514 boceprevir -200.6891 -204.98193 4.2928405 bolazine -145.6951 -151.57307 5.8779774 boldione -68.786789 -64.183968 -4.6028261 bomyl -379.1546 -384.51392 5.3593159 borane 26.26263 26.26263 -1.2789769E-13 borax -367.2659 -367.79254 0.52663529 borazine -142.0656 -185.40042 43.334824 boric acid -245.1673 -198.10428 -47.063026 bornane -27.68648 -25.338474 -2.3480062 d-borneol -66.377968 -63.029793 -3.3481753 d-bornyl a-bromoisovalerate -112.2077 -112.42723 0.21953328 bornyl acetate -106.533 -107.16681 0.63380629 bornyl chloride -31.807711 -27.519102 -4.2886076 d-bornyl isovalerate -121.4102 -123.28606 1.8758674 borole 68.159622 68.159622 2.1458391E-12 boron carbide 235.90849 235.90849 1.563194E-12 boron nitrate -127.369 -127.369 -6.0396133E-12 boron phosphate -159.6147 -159.6147 4.2916781E-12 boron phosphide 131.89951 131.89951 2.1032065E-12 boron sodium oxide, tetrahyd-1528.918 -1514.085 -14.83304 boron sulfide -13.78183 -13.78183 7.6738615E-13 boron trichloride -97.016899 -91.572197 -5.4447026 boron trifluoride -272.14719 -225.40056 -46.746635 boron trioxide -206.9136 -240.43108 33.517475 boscalid 38.28796 40.342545 -2.0545862 bosutinib -10.12971 -20.497057 10.367347 bourgeonal -43.284031 -40.175304 -3.1087251 bradanicline 7.4872298 7.859498 -0.37226793 brallobarbital -79.787117 -95.044022 15.256904 brasassian -0.17826 1.7078248 -1.8860849 brecanavir -291.12411 -293.78571 2.6616144 brevicomin -103.27 -101.51662 -1.753386 brexpiprazole 1.64711 27.161921 -25.514811 brifentanil -60.79475 -65.437897 4.6431479 brigatinib -25.317261 -42.940678 17.623417 brilanestrant -1.5338 -11.833053 10.299253 brimonidine 86.82412 91.150467 -4.326344 brincidofovir -399.97141 -385.49762 -14.473779 brivaracetam -108.2768 -97.188606 -11.088196 BRL42715 -2.6175599 -13.061245 10.443685 bromacil -79.435829 -73.287758 -6.1480708 bromadiolone -45.45668 -44.483311 -0.97336793 bromal hydrate -77.61927 -73.380539 -4.2387285 bromazepam 50.651161 43.651222 6.9999361 Bromcresol green -77.661728 -78.087669 0.42594212 Bromcresol purple -105.6573 -93.082825 -12.574477 bromethalin -77.028954 -80.457527 3.428576 bromethrin -18.86981 -36.503918 17.634108 bromfenac -70.480782 -64.308975 -6.1718044 bromfeniramine 52.140331 52.42197 -0.28164095 bromhexine 14.88515 25.427837 -10.542688 bromine 93.596382 93.596382 1.3784529E-12 bromisovalum -88.423698 -86.829491 -1.5942087 N-bromoacetamide -45.723541 -25.621544 -20.101995 2-bromoacetamide -37.37019 -25.621544 -11.748647 p-bromoacetanilide -11.85523 -12.96486 1.1096301 bromoacetic acid -89.413292 -73.380539 -16.032749 bromoacetone -42.397461 -39.090664 -3.3067968 2'-bromoacetophenone -7.8797202 -5.1933284 -2.6863916 alpha-bromoacetophenone -7.4518499 -8.1764851 0.72463495 para-bromoamphetamine 18.685659 21.793411 -3.1077518 3-bromoaniline 28.740339 27.232887 1.507452 4-bromoaniline 28.71916 27.232887 1.486272 2-bromobenzaldehyde -1.26841 0.27241564 -1.5408256 3-bromobenzaldehyde -2.4809999 0.27241564 -2.7534156 bromobenzene 31.052759 30.187267 0.86549193 2-bromobenzoic acid -55.12212 -58.462982 3.3408632 4-bromobenzoic acid -57.895531 -58.462982 0.56745327 1-bromobutane -22.089291 -20.107298 -1.9819913 2-bromobutanoic acid -103.8164 -84.312027 -19.50437 bromobutide -40.19537 -42.417 2.2216308 3-bromo-d-camphor -46.38036 -40.070023 -6.3103356 bromochlorodifluoromethane -104.7735 -105.66377 0.8902688 3-Bromo-1-chloro-5,5-dimethy-81.542923 -47.402924 -34.139996 3-bromo-5-chlorotyrosine -112.7748 -103.38736 -9.3874397 bromo-DDT 47.684528 42.605839 5.0786915 4-Bromo-2,5-dimethoxy-1-benz-42.228561 -38.693954 -3.5346041 bromoethane -11.36635 -9.1758108 -2.1905391 1-bromohexane -32.921871 -31.038786 -1.8830833 1-bromonaphthalene 49.329102 50.902447 -1.5733453 5-bromonicotinic acid -49.448071 -49.897194 0.44912225 2-bromophenol -12.63014 -12.836982 0.20684206 4-bromophenol -14.09448 -16.10561 2.0111301 bromophenoxim 34.10294 40.489178 -6.3862386 2-bromo-1-phenylethanone -6.8453898 -8.1764851 1.331095 bromophos -130.84669 -141.2412 10.394504 bromophos ethyl -139.42059 -138.93422 -0.48638591 bromopride -23.12228 -25.263699 2.141418 1-bromopropane -16.68924 -14.641555 -2.0476851 2-bromopropane -20.75778 -14.641555 -6.1162252 bromopropylate -62.430141 -70.289825 7.859684 5-bromosalicylhydroxamic aci-54.088131 -53.119301 -0.96882755 5-bromosalicylic acid acetat-136.04849 -140.30566 4.2571707 bromosaligenin -62.584469 -58.05835 -4.5261216 N-bromosuccinimide -80.220497 -56.283558 -23.936943 8-bromotheophyllinate -36.599041 -36.07724 -0.52180016 bromothymol blue -128.54871 -124.00911 -4.5395918 4-bromotoluene 21.696699 24.721523 -3.0248241 4-bromo-1,1,2-trifluorobuten-126.8751 -151.36394 24.488844 1-bromo-2-(trifluoromethoxy)-170.0386 -157.78529 -12.253308 5-bromotryptophan -45.4571 -41.691826 -3.7652733 3-bromotyrosine -106.736 -102.41106 -4.3249412 5-bromouracil -56.693249 -60.023693 3.330442 bromoxynil 32.221161 31.235561 0.98559827 bromperidol -79.293877 -79.75145 0.45756736 bromphenol blue -70.348213 -67.778908 -2.5692997 brompyrazon 86.633827 50.481529 36.152302 bromuconazole 38.33181 38.686779 -0.35496855 Bronodox L -81.187698 -126.13956 44.951859 bronopol -59.844509 -110.59853 50.754021 brostallicin -21.768881 5.3831353 -27.152016 brotizolam 137.4381 156.23972 -18.801611 broxyquinoline 20.440559 25.367851 -4.9272919 B,B'-Thiodi-(a-aminopropioni-175.46181 -172.21898 -3.2428164 bucetin -109.3815 -111.55779 2.1762958 bucillamine -124.1784 -120.73013 -3.4482739 buclizine 51.50877 51.80809 -0.29931888 buclosamide -87.605247 -79.964943 -7.6403041 bucolome -156.11169 -148.19391 -7.9177876 bucrylate -42.93869 -47.962162 5.0234718 budralazine 104.5495 88.295601 16.253901 bufadienolide -105.8418 -112.98167 7.1398654 bufencarb -79.5327 -73.388451 -6.1442461 buflomedil -60.63736 -137.51503 76.87767 buformin 17.864361 23.157223 -5.2928629 bufotenin -13.97096 -15.101683 1.1307225 bufuralol -65.069504 -78.121674 13.052176 bulbocapnine -95.438072 -85.715042 -9.7230263 bulbosan 6.1021099 4.029521 2.0725889 bullvalene 76.967972 102.1791 -25.211126 bumadizone -100.0738 -114.0877 14.0139 bumetanide -146.3983 -147.67365 1.2753389 buminafos -228.75169 -235.56897 6.8172636 Bunema -123.7695 -95.191856 -28.577644 buparlisib -163.8493 -195.19653 31.347233 bupirimate -160.1284 -163.34346 3.2150674 bupivacaine -51.64975 -46.985279 -4.6644721 bupranolol -91.349449 -86.196754 -5.1526947 buprofezin -1.2852 -8.04424 6.7590404 buramate -105.9894 -110.98244 4.9930406 busulfan -247.8033 -236.35104 -11.452253 butabarbital sodium -256.18839 -244.3882 -11.800204 butacarb -97.4953 -89.785683 -7.7096143 butacetin -72.191261 -78.424751 6.23349 butachlor -97.028557 -90.054001 -6.9745588 butaclamol -16.46043 -14.761412 -1.6990184 1,3-butadiene 31.769051 31.29211 0.47693944 butafenacil -324.79031 -299.94772 -24.842562 butalbital -120.2412 -123.46954 3.228338 butam -45.921902 -40.13903 -5.7828693 butamifos -118.7013 -105.84861 -12.85269 n-butane -29.06196 -27.760555 -1.3014045 1,2-butanediol -106.424 -107.2718 0.84779996 1,3-butanediol -106.9333 -124.42124 17.487942 1,4-butanediol -106.1477 -141.57068 35.422981 2,3-butanediol -107.539 -107.2718 -0.26720005 1-butanethiol -19.43681 -15.245169 -4.1916413 1,2,4-butanetriol -145.62151 -164.17686 18.555365 1-butanol -67.563568 -84.665619 17.102049 2-butanol -68.389908 -67.516174 -0.87373227 2-butanone -57.439018 -52.209663 -5.2293558 2-butanone oxime -14.8286 -44.206287 29.377689 2-butanone peroxide -112.5663 -112.5663 -1.5248247E-11 6-butan-2-ylquinoline 23.938 27.559143 -3.6211421 8-butan-2-ylquinoline 26.10643 6.9878788 19.118551 butathiofos -219.172 -224.96991 5.7979097 butenachlor -70.590202 -72.044334 1.4541333 1-butene 1.78377 1.7657775 0.017992508 cis-2-butene -2.464 -12.454041 9.9900417 trans-2-butene -2.4823401 -12.454041 9.9717016 butethal -149.61031 -147.53012 -2.0801728 buthalital sodium -174.164 -162.63936 -11.524644 buthidazole -34.137089 -27.190031 -6.9470592 buthionine sulfoximine -114.9824 -170.20926 55.226856 buthiuron -39.329781 -48.042072 8.7122908 butocarboxim -38.26664 -33.982201 -4.2844386 butoctamide -138.34129 -137.86028 -0.48102003 butofilolol -169.4854 -173.42041 3.9350133 butonate -272.10519 -298.68427 26.579075 butopyronoxyl -164.3663 -172.73213 8.365839 butoxycaine -122.2167 -124.50703 2.2903373 butoxycarboxim -100.2953 -113.49345 13.198146 2-butoxy ethanol -106.3539 -118.63823 12.284328 2-butoxyethanol acetate -147.6978 -140.71497 -6.9828315 2-(2-butoxyethoxy)ethylthioc-100.5018 -105.34187 4.8400698 (2-butoxyethyl)benzene -38.92313 -35.780804 -3.1423261 butoxytetraglycol -222.22009 -224.91486 2.6947517 butoxytriglycol -183.6106 -188.76285 5.1522436 butralin -24.867279 -21.489511 -3.3777692 butriptyline 23.406059 27.530149 -4.1240888 butrizol 34.294868 37.413185 -3.1183164 butroxydim -123.4495 -114.97004 -8.4794626 buturon 17.79701 14.584819 3.2121909 n-butyl acetate -109.4958 -104.26313 -5.2326713 sec-butyl acetate -108.9144 -111.65319 2.7387893 tert-butyl acetate -108.0708 -111.65319 3.5823894 n-butylamine -21.879271 -19.757179 -2.1220901 sec-butylamine -22.023911 -19.757179 -2.2667301 t-butylamine -25.19702 -19.757179 -5.4398398 n-butyl 4-aminobenzoate -75.97084 -72.955994 -3.0148449 n-butyl 4-aminobenzoate -76.180763 -72.955994 -3.2247648 butylate -72.175652 -58.531315 -13.644334 butyl benzyl phthalate -112.6434 -117.58279 4.9393888 butyl carbitol acetate -186.3416 -177.89328 -8.4483252 butyl cyanoacrylate -44.47366 -47.962162 3.488502 N-butyldiethanolamine -113.0273 -74.97213 -38.055168 2-sec-butyl-4,5-dihydrothiaz1.66492 7.4410467 -5.7761269 1,2 butylene oxide -21.552601 -48.616207 27.063608 butyl formate -100.6995 -89.950165 -10.749338 O-Butylhomoserine -153.9817 -148.22992 -5.7517805 t-butylhydroquinone -82.959541 -88.646095 5.686553 butyl 2-methylbutyrate -123.2231 -117.44924 -5.7738624 4-butylmorpholine -61.716961 -58.882351 -2.8346086 butyl nitrate -31.63821 -31.542288 -0.09592136 n-butylnitrite -24.126801 -25.894053 1.7672532 2-butyl-1-octanol -103.1092 -105.77638 2.6671853 butylparaben -118.9806 -116.24909 -2.7315109 tert-butyl peroxybenzoate -53.1003 -44.951336 -8.148963 butylphenyl methylpropional -47.378799 -45.641048 -1.7377511 butyl phthalyl butyl glycola-244.68781 -241.0963 -3.5914965 n-butyl propanoate -113.7317 -106.33614 -7.3955669 butyraldehyde -54.548401 -52.209663 -2.3387358 butyrfentanil -13.05036 -5.499002 -7.5513577 n-butyric acid -111.7872 -111.87911 0.091912046 butyrin -290.48792 -292.42447 1.9365605 g-Butyrobetaine -50.34288 -55.460579 5.1176987 g-butyrolactone -91.30072 -84.165146 -7.1355758 butyronitrile 13.13283 10.855847 2.2769825 BW 348U87 182.2876 160.06017 22.227436 cabozantinib -88.778328 -105.51834 16.740013 cacodylic acid -91.154739 -101.88999 10.735252 cadaverine -20.144739 -17.219549 -2.9251916 cadmium 544.44427 544.44427 1.7053026E-12 cadmium salicylate -193.71919 -190.9359 -2.7833049 cadmium selenide 45.60273 9.4089336 36.193794 cadmium sulfide 58.030441 20.367506 37.662933 cadmium telluride -7.5781002 9.4089336 -16.987034 cadusafos -137.8835 -138.05016 0.16665597 cafenstrole -38.227428 -46.040031 7.8126035 caffeic acid -141.64211 -133.01241 -8.6296911 caffeine -48.82571 -41.758011 -7.067699 caffeyl alcohol -97.250427 -93.643402 -3.6070271 calcifediol -124.3535 -118.5141 -5.8394032 calcipotriol -88.63855 -124.24196 35.603405 calcitroic acid -175.7688 -188.07237 12.303567 calophyllolid -101.419 -116.57001 15.151015 camazepam 68.615082 68.615082 -4.1211479E-12 cambendazole -1.37516 -17.51153 16.13637 cambendichlor -164.10249 -164.10249 -4.3002046E-11 camcinal -50.21611 -39.488361 -10.727749 camobucol -177.54021 -184.0069 6.4666972 camphene -1.47368 -3.3642173 1.8905373 camphor -56.972969 -53.017246 -3.9557233 d-camphorcarboxylic acid -141.5441 -140.16212 -1.381976 camptothecin -90.410629 -73.24472 -17.165909 canagliflozin -187.4978 -173.6377 -13.860108 canaline -97.132912 -132.68965 35.556736 canavanine -78.838142 -64.549759 -14.288383 canavanosuccinic acid -279.71121 -274.96268 -4.7485313 candicine 124.0216 95.168816 28.852787 canertinib -63.683861 -62.258862 -1.425 canfosfamide -455.84991 -489.03033 33.18042 cangrelor -790.98407 -816.34589 25.361797 cannabicyclohexanol -137.47861 -132.39125 -5.0873494 cannabidiol -82.419197 -79.341927 -3.0772762 cannabinol -76.670273 -73.354561 -3.3157079 cannabipiperidiethanone -15.98228 -14.399505 -1.582775 canthoxal -96.640266 -93.224983 -3.4152858 capecitabine -281.7287 -277.25266 -4.4760504 capramide DEA -183.2263 -162.0862 -21.14011 capravirine 32.22916 53.343468 -21.114307 capric acid -144.24651 -144.67357 0.42707574 caproic acid -122.5779 -122.8106 0.23269995 caprolactam -60.436298 -56.360489 -4.07581 capromorelin -66.838242 -73.902336 7.0640936 caprylic acid -133.40581 -133.74208 0.33628786 capryloamphoglycinate -309.7128 -308.65952 -1.0532706 N-caprylyldiethanolamine -135.44769 -105.76638 -29.681318 capsaicin -111.7051 -116.36466 4.6595659 captafol -75.416283 -64.660736 -10.755547 captan -66.038399 -55.10574 -10.932659 captopril -141.58611 -135.12656 -6.4595428 capuride -107.8987 -110.87998 2.9812799 carane -18.14065 -12.479856 -5.6607938 carbachol -88.010551 -57.639313 -30.371239 carbamazepine 34.157162 49.018764 -14.861606 carbamide peroxide -86.289337 -114.62344 28.334099 carbamorph 5.2396102 -8.6735106 13.91312 N-carbamoyl-2-(p-hydroxyphen-145.526 -143.65549 -1.8705178 O-carbamyl-D-serine -171.8286 -165.52739 -6.3012094 S-carbamyl-L-cysteine -121.1239 -105.17911 -15.94479 carbamyltaurine -162.664 -153.73241 -8.9315901 carbanolate -74.94458 -61.236153 -13.708428 carbarsone -139.7195 -135.95071 -3.7687869 carbaryl -33.286079 -27.106575 -6.1795044 carbendazim -31.16202 -30.953913 -0.2081068 carbenoxolone -348.88699 -336.14474 -12.742255 carbetamide -102.6497 -105.94176 3.2920661 carbetidine -148.3062 -149.76343 1.4572262 carbidopa -188.8493 -188.63757 -0.21171975 carbimazole -38.291771 -36.509033 -1.7827371 carbocloral -155.696 -149.31001 -6.3859906 carbocysteine -173.106 -178.162 5.0559959 carbofuran -100.9772 -96.685539 -4.2916594 beta-carboline 61.500671 57.940659 3.5600107 carbon 2735.9629 2735.9629 2.2737368E-12 carbonic acid -147.2061 -115.32368 -31.882423 carbonic acid, compd. with g-119.9245 -78.234909 -41.68959 carbonic acid, (3Z)-3-hexen--132.8026 -125.53356 -7.2690406 carbonylcyanide 4-(trifluoro-62.20578 -56.78418 -5.4216013 carbophenothion -73.732582 -64.929543 -8.8030338 carboxazole -67.771988 -68.716637 0.94464689 carboxide -63.89946 -71.678429 7.7789664 carboxin -43.461029 -45.062561 1.6015311 2-[S-(B-Carboxy-B-aminoethyl-117.8932 -78.78627 -39.10693 Beta-carboxyaspartic acid -267.7814 -264.6524 -3.1289999 N-carboxybiotinyllysine -245.53709 -228.22322 -17.313877 2-Carboxy-3-carboxymethyl-4--263.02802 -243.74588 -19.282114 cis-a-(Carboxy-cyclopropyl) -157.8372 -174.32201 16.4848 3-Carboxy-6,7-dihydroxy-1,2,-155.8111 -147.57303 -8.2380714 N-a-(1-Carboxyethyl)-arginin592.13849 594.65955 -2.5210695 S-(B-Carboxyethyl)-cysteine -182.5804 -183.31638 0.73597664 N-(D-1-carboxyethyl)-lysine -1.08891 -1.08891 7.103873E-12 tris(2-carboxyethyl)phosphin-299.27429 -306.08099 6.8066869 N-(1-Carboxyethyl)-taurine -221.57091 -215.93729 -5.6336212 gamma-carboxyglutamic acid -275.56131 -270.11813 -5.4431558 3-Carboxy-4-hydroxyphenylala-202.6951 -198.71457 -3.9805329 D-(3-Carboxy-4-hydroxyphenyl-195.4691 -193.24883 -2.2202768 S-(2-Carboxyisopropyl)-cyste-187.15961 -188.47076 1.3111576 S-(Carboxymethyl)-homocystei-179.6283 -183.31638 3.6880767 m-Carboxyphenylalanine -160.2513 -155.69032 -4.5609832 m-Carboxyphenylglycine -154.56509 -150.22458 -4.3405271 S-(2-Carboxypropyl)-cysteine-187.1113 -185.80458 -1.3067149 B-(6-Carboxy-a-pyran-3-yl)al-195.52119 -205.32758 9.8063717 m-Carboxytyrosine -202.6951 -198.71457 -3.9805329 carbromal -97.283592 -92.295235 -4.9883547 carbubarb -221.9761 -217.99449 -3.9816012 carbutamide -95.599648 -96.031212 0.43156385 cardanol -22.934891 -24.170813 1.2359228 carfentanil -77.189949 -71.963898 -5.2260504 carfentrazone-ethyl -221.65691 -221.00015 -0.65674186 carglumic acid -228.19051 -226.30998 -1.8805165 cariprazine -49.25098 -37.394115 -11.856863 carisbamate -107.1223 -102.54457 -4.5777287 carmegliptin -139.0076 -134.63942 -4.3681803 carmofur -171.2103 -170.24377 -0.96652138 carmustine -31.36204 -28.231451 -3.1305888 carnidazole 1.82665 0.73794687 1.0887032 carnitine -87.254341 -86.136177 -1.1181619 carnosic acid -179.6757 -153.62996 -26.045738 L-carnosine -99.22229 -97.398468 -1.8238189 carotol -75.01339 -81.719818 6.70643 caroxazone -88.16613 -87.452782 -0.71334803 carpropamid -29.57839 -47.498535 17.920143 carsalam -91.165512 -91.534164 0.36865178 cartap -62.074429 -42.45829 -19.61614 carteolol -122.3355 -122.39452 0.059020277 carumonam -284.80011 -277.68314 -7.1169505 carvacrol -50.914749 -47.818958 -3.0957913 carveol -41.89521 -42.404911 0.50970072 carvone -28.522209 -28.265865 -0.25634414 beta-caryophyllene alcohol -77.166748 -78.365341 1.1985933 casopitant -392.94379 -377.35925 -15.584549 castor oil, sulfated or sulf-431.61389 -431.61389 -2.2737368E-12 catechin -210.20689 -205.97432 -4.2325768 catechol -65.021851 -63.514488 -1.5073609 cathine -26.271521 -25.615467 -0.65605283 cathinone -16.654261 -13.29211 -3.36215 catramilast -52.576328 -74.206627 21.630301 cavosonstat -64.776176 -64.699547 -0.076634072 2C-B -47.109669 -45.606613 -1.5030568 CBS-0550 -122.2547 -146.27652 24.021816 CCT129202 84.44928 100.1461 -15.696822 CDAA -11.75931 0.73477548 -12.494085 CDEA -61.510342 -59.382706 -2.1276338 CDEC 35.99984 11.024167 24.975672 2C-E -68.214058 -66.743065 -1.4709986 CECA -17.14691 -23.772728 6.6258168 cedrene -30.258261 -8.7186041 -21.539656 cedrol -88.840141 -67.90934 -20.930798 cedryl acetate -102.3199 -112.04636 9.7264538 cedryl methyl ether -61.76685 -73.375084 11.608236 cefaclor -139.44099 -138.7171 -0.72390211 cefamandole -32.044521 -25.690817 -6.3537025 cefatrizine -50.642769 -47.862858 -2.7799106 cefazolin 52.802502 57.666225 -4.8637252 cefdinir -39.960831 -50.682102 10.721272 cefetamet -60.36277 -56.045155 -4.317616 cefixime -114.872 -103.3708 -11.501204 cefotaxime -131.6647 -132.86905 1.2043514 cefproxil -120.0678 -126.32658 6.2587838 cefteram 38.710911 47.550591 -8.8396816 ceftezole 66.979172 62.19788 4.7812901 ceftibuten -146.0089 -157.00609 10.997189 ceftizoxime -47.683361 -64.068748 16.385386 ceftobiprole -85.982491 -92.670837 6.6883502 ceftobiprole medocaril -264.98221 -264.15085 -0.83134043 ceftolozane -98.593681 -86.281303 -12.312376 celecoxib -124.5456 -112.647 -11.898606 celery ketone -59.35284 -59.685066 0.3322261 celestin blue -105.1004 -82.006104 -23.094294 cellobiose -476.57379 -472.4032 -4.1705914 cenerimod -106.3133 -93.513451 -12.79985 cenicriviroc -51.184879 -57.069866 5.8849883 cenobamate 32.39053 34.243244 -1.8527128 CEPC -72.244904 -67.095551 -5.1493526 cephacetrile sodium -266.86938 -279.48773 12.618337 cephalexin -91.441223 -84.720093 -6.7211251 cephaloglycin -167.9458 -161.22914 -6.7166657 cephalosporin C -299.20789 -295.68893 -3.5189559 cephalothin -164.3837 -170.54547 6.1617699 ceramide -212.76469 -217.18089 4.4161897 Ceramide 2 -309.5813 -314.25949 4.6782007 ceritinib -45.578609 -54.838726 9.2601175 cerivastatin -230.3544 -202.37227 -27.982128 cerlapiridine 13.1211 -1.5191467 14.640246 cerotic acid -230.832 -232.12547 1.293479 cerulenin -67.798309 -92.923462 25.125154 cetamine oxide -76.718529 -79.370399 2.6518686 cetearyl octanoate -203.6862 -200.79752 -2.8886776 cetilistat -169.4108 -159.07278 -10.338022 cetraxate -170.6385 -164.06348 -6.5750275 cetrimonium bromide -84.649277 -70.874489 -13.774793 cetyl acetate -174.49631 -170.94176 -3.5545435 cetyl betaine -14.30692 -25.9345 11.62758 cetyl ricinoleate -271.9165 -273.2095 1.2929964 cevimeline -37.418961 -32.782566 -4.6363926 cevipabulin -180.08279 -188.55371 8.4709158 C31G -166.7728 -156.81233 -9.960475 CGA 41065 -162.131 -154.87387 -7.2571249 CGA 41396 -70.646561 -61.136982 -9.5095797 CGI 17341 -9.9136496 -14.626434 4.7127843 trans-chalcone 30.402349 33.160046 -2.7576954 chamazulene 51.198921 61.833191 -10.63427 chavicine -54.600422 -54.303612 -0.29680726 chavicol -10.39465 -10.629766 0.23511566 chinomethionat 39.077209 51.968861 -12.891649 chinosol -178.7394 -153.59721 -25.142181 chlomethoxynil -34.23085 -27.049616 -7.1812334 chloralantipyrine -94.221718 -113.45325 19.231535 chloral betaine -167.14931 -210.23918 43.08989 chloral formamide -101.8646 -91.230957 -10.633644 chloral hydrate -112.2171 -109.0751 -3.1419985 chloralose -265.31711 -264.49692 -0.82018882 a-chloralose -266.155 -264.49692 -1.6580888 chloramben -78.124359 -72.081604 -6.042758 chloramine B -176.0835 -146.91971 -29.163786 chloramine T -185.4653 -152.0741 -33.391205 chloramphenicol -111.9177 -117.10136 5.1836615 chloraniformethane -40.60413 -27.357904 -13.246225 chloranil -51.32029 -58.65044 7.3301487 chlorantraniliprole 36.75473 32.866474 3.8882556 chlorbenside 40.957069 49.525387 -8.5683155 chlorbenzoxamine 27.45307 22.540264 4.9128056 chlorbenzuron -29.28978 -29.058567 -0.23121341 chlorbetamide -81.887306 -59.307186 -22.580124 chlorbromuron -11.51666 -16.058363 4.5417027 chlordane -13.31678 -3.4790668 -9.8377132 chlordantoin -112.7183 -115.06444 2.3461378 chlordecone -4.8852601 -26.893637 22.008377 chlordiazepoxide 81.086937 97.082466 -15.995526 chlordimeform 24.98366 27.73937 -2.7557106 chloreturon -62.95174 -59.372406 -3.5793335 chlorfenac -87.967628 -85.250824 -2.7168074 chlorfenapyr -105.9979 -104.74559 -1.252311 chlorfenethol -10.73936 -8.2113676 -2.5279925 chlorfenprop methyl -78.253464 -72.023552 -6.2299051 chlorfenson -66.265846 -76.398483 10.132632 chlorfensulphide 66.19883 77.191811 -10.992978 chlorfenvinphos -211.24271 -232.73491 21.49221 chlorfluazuron -270.02289 -261.3186 -8.7043047 chlorflurazole -119.2455 -118.16267 -1.0828239 chlorflurenol -67.162201 -64.80098 -2.3612182 chlorguanide 49.340141 57.762589 -8.4224491 chlorguanide hydrochloride 26.518181 38.211147 -11.692966 chlorhexadol -175.32919 -181.62518 6.2959871 chloridazon 34.662281 38.583344 -3.9210625 chlorimuron-ethyl -162.3168 -158.90117 -3.4156353 chlormadinone acetate -162.71381 -160.83319 -1.8806149 chlormephos -103.7747 -110.97629 7.2015872 chlormequat chloride -15.07564 -10.884036 -4.1916041 chlormethiuron 44.581268 36.894123 7.6871457 chlormezanone -68.231613 -89.163269 20.93166 chlormidazole 66.593147 65.489319 1.1038337 chlornaphazine 20.95842 27.695292 -6.7368717 chlornidine -11.03377 -0.35852778 -10.675242 chlornitrofen -2.6625199 5.2061448 -7.8686652 chloroacetic acid -101.4437 -85.278725 -16.164972 chloroacetone -53.805489 -50.98885 -2.8166401 3'-chloroacetophenone -24.06358 -17.091515 -6.972065 4'-chloroacetophenone -24.172291 -17.091515 -7.0807753 6-chloro-2-aminotetralin 20.76684 16.394608 4.3722329 para-chloroamphetamine 4.2639599 9.8952255 -5.6312652 2-chloroaniline 14.73903 20.81358 -6.0745492 3-chloroaniline 14.44678 15.334702 -0.88792139 4-chloroaniline 14.42824 15.334702 -0.90646136 chloroazodin 68.793854 68.620865 0.17298262 2-chlorobenzaldehyde -15.92751 -11.625771 -4.3017392 3-chlorobenzaldehyde -16.966669 -11.625771 -5.340899 4-chlorobenzaldehyde -17.15786 -11.625771 -5.5320888 4-chlorobenzamide -20.72381 -17.903978 -2.8198311 chlorobenzene 16.71179 18.289082 -1.5772915 chlorobenzilate -84.287529 -83.77269 -0.5148412 2-chlorobenzoic acid -69.787239 -70.361168 0.57392991 3-chlorobenzoic acid -72.295486 -70.361168 -1.9343201 4-chlorobenzoic acid -72.5868 -70.361168 -2.22563 4-chlorobenzotrifluoride -141.1859 -133.73982 -7.4460793 1-chlorobutane -32.797581 -32.005486 -0.79209465 2-chlorobutane -34.739208 -32.005486 -2.7337246 3-chloro-4-cresol -36.868889 -33.46954 -3.3993495 4-Chlorodehydromethyltestost-89.006287 -83.907188 -5.0991039 chlorodifluoroacetic acid -191.8412 -182.9875 -8.8536997 1-chloro-2,4-difluorobenzene-68.447571 -69.280663 0.83309501 1-chloro-2,5-difluorobenzene-68.3451 -69.280663 0.93556499 1-chloro-3,5-difluorobenzene-69.272453 -65.900993 -3.3714602 1-chloro-1,1-difluoroethane -119.7863 -118.78277 -1.0035304 2-chloro-1,3-dimethylbenzene-0.53542 7.3575935 -7.8930135 2-chloro-1,4-dimethylbenzene-1.23822 7.3575935 -8.5958138 chlorodimethylsilane -63.717079 -61.974792 -1.7422884 1-chloro-2,4-dinitrobenzene 6.6262202 15.988002 -9.3617811 chlorodinitronaphthalene 27.53388 36.938889 -9.4050093 chloroethane -22.05476 -21.073997 -0.98076254 2-chloroethanol -59.977531 -60.82962 0.85208964 2-chloroethyl ether -63.293369 -60.862682 -2.430687 1-chloroheptane -49.049198 -52.918697 3.8694992 1-chlorohexane -43.630859 -45.947628 2.3167679 6-chlorohexanol -82.120361 -102.24202 20.12166 alpha-chlorohydrin -104.702 -106.05099 1.3489858 1-chloroisoquinoline 40.849049 50.021713 -9.1726637 chloromebuform 8.4366798 9.8368111 -1.4001313 4-chloro-2-methoxyphenol -64.3647 -59.8922 -4.4724984 2-chloro-6-methylaniline 6.5790501 20.826714 -14.247663 2-chloro-2-methylbutane -41.68475 -37.47123 -4.2135205 5-chloro-1-methylimidazole 24.079121 29.920807 -5.8416867 chloromethyl methyl sulfide -9.1461201 -9.337018 0.19089839 5-chloro,3-methyl,4-nitropyr23.36916 -26.280548 49.649708 1-chloro-2-methylpropene -9.7420597 -16.698971 6.9569116 3-chloro-2-methyl-1-propene -6.1584501 -4.7127819 -1.445668 1-chloro-1-methylsilacyclobu-61.805569 -57.599766 -4.2058039 chloromycorrhizin-a -113.3864 -129.44919 16.062786 chloroneb -62.376942 -56.269913 -6.1070261 1-chloro-2-nitrobenzene 11.56729 16.880978 -5.3136868 1-chloro-3-nitrobenzene 8.9409199 17.396107 -8.4551859 1-chloro-4-nitrobenzene 8.45646 17.396107 -8.9396458 4-chloro-N-methylaniline 13.78621 20.826714 -7.040503 chloro-N-methylisothiazalone-20.33456 -13.262846 -7.0717144 1-chloropentane -38.218971 -38.976555 0.7575866 chlorophacinone -26.21203 -12.374129 -13.837901 chlorophene -7.7725101 -1.7693217 -6.0031881 2-chlorophenol -26.94824 -24.735168 -2.2130713 3-chlorophenol -28.291109 -28.003798 -0.28731334 4-chlorophenol -28.369341 -28.003798 -0.36554334 chloropicrin -20.09164 -80.299469 60.207829 5-Chloropiperidazine-3-carbo-94.465347 -89.901398 -4.563951 chloropon -111.3123 -99.234329 -12.077969 1-chloropropane -27.38686 -26.539742 -0.84711862 2-chloropropane -29.74781 -26.539742 -3.2080686 4-chlororesorcinol -73.74984 -71.028046 -2.7217932 5-chloro-3-tert-butyl-2'-chl-68.680092 -58.99361 -9.6864796 chlorothalonil 79.337486 71.855614 7.4818797 chlorothiazide -84.565109 -76.848885 -7.7162251 m-chlorotoluene 7.3000598 12.823338 -5.5232773 o-chlorotoluene 8.1097298 12.823338 -4.7136073 p-chlorotoluene 7.2952099 12.823338 -5.5281277 3-chloro-p-toluidine 5.7877998 9.8689575 -4.0811572 chlorotoluron -31.34626 -22.81077 -8.53549 chlorotrianisene -27.70015 -25.94381 -1.7563407 3-chlorotyrosine -121.0722 -114.30924 -6.7629547 chloroxine -9.2851295 1.5714785 -10.856608 chloroxuron -25.259371 -21.045128 -4.2142429 chloroxylenol -45.809719 -38.935284 -6.8744354 chloroxynil 2.78688 7.4391885 -4.6523085 chlorozotocin -236.26511 -231.05467 -5.2104254 chlorphenamine 38.094398 39.018456 -0.92405701 chlorphenesin -108.7217 -106.12759 -2.5941126 chlorphenoxamide -73.30262 -53.370174 -19.932446 chlorphentermine -2.09424 4.429481 -6.5237212 chlorprocarb -151.99181 -151.5961 -0.39570287 chlorproethazine 37.639889 34.12888 3.5110104 chlorproguanil 38.524151 53.517658 -14.993509 chlorpromazine 54.560291 60.040768 -5.4804788 chlorpropamide -96.181213 -92.478745 -3.7024643 chlorpropham -75.623177 -75.842636 0.21945463 chlorprothixene 58.823689 43.775986 15.047705 chlorpyrifos -149.2878 -143.09355 -6.1942558 chlorpyrifos-methyl -141.797 -145.40053 3.6035333 chlorquinaldol -18.465879 -8.4444952 -10.021385 chlorquinox 35.50745 38.61533 -3.1078782 chlorsulfuron -80.847702 -85.230591 4.3828907 chlorthalidone -167.3309 -171.74622 4.4153109 chlortalidone -89.882843 -76.939735 -12.943102 chlorthenoxazine -59.914349 -58.255699 -1.6586491 chlorthiamid 45.645088 43.625275 2.019814 chlorthiophos -146.59509 -136.1022 -10.49289 chlorzoxazone -36.449032 -34.679466 -1.7695653 chlozolinate -181.3535 -180.62981 -0.72369415 cholecalciferol -78.436432 -78.758476 0.32204467 5alpha-cholestanone -122.8815 -128.96437 6.0828691 cholesteryl chloride -82.128731 -82.565163 0.43643281 cholesteryl nonanoate -192.9169 -197.18445 4.267549 choline 106.9693 105.91603 1.0532706 choline alfoscerate -282.5719 -287.75836 5.1864743 choline salicylate -137.34151 -136.28822 -1.0532706 chondrine -112.6405 -121.05576 8.4152622 chorismic acid -204.5979 -194.35309 -10.244809 cHPMPC -248.6416 -230.66957 -17.972031 chromafenozide -1.09015 -68.564323 67.474174 chromic acid -34602.441 -34602.441 0 chromium trihydroxide -25210.82 -25210.82 0 chromotrope 2B -426.11789 -411.75974 -14.358178 chrysantheme -71.733559 -70.78833 -0.94522774 chrysene 70.999313 77.996765 -6.997457 chrysin -88.713829 -91.864502 3.1506686 chrysoidine free base 86.429092 81.848984 4.5801053 chyrsanthenone -19.866261 -21.620346 1.7540855 CIB 5935 -174.6469 -165.129 -9.5179024 cibenzoline 91.533607 82.808228 8.7253809 ciclesonide -289.3092 -289.85956 0.55036724 cicletanine -34.03495 -28.823975 -5.2109747 ciclonicate -83.198227 -80.711876 -2.486352 cicrotoic acid -107.2666 -101.22777 -6.0388312 cidofovir -287.5087 -290.30774 2.7990375 cilansetron 19.286369 53.85936 -34.57299 cilastatin -202.9398 -199.79219 -3.1476071 ciliatine -201.8541 -196.91544 -4.9386697 cimetidine 77.429314 83.651749 -6.2224364 cinchonain-Ib -299.03159 -292.08472 -6.9468818 cinchonidine 23.03463 24.726585 -1.6919558 cinchophen -12.5923 -17.503126 4.9108262 cindunistat -79.312309 -60.906464 -18.405846 cinerin I -98.800011 -104.57829 5.7782865 cinerin II -169.59579 -176.48582 6.8900294 cinidon-ethyl -118.1433 -117.14008 -1.0032227 cinmethylin -74.56974 -85.19873 10.628991 trans-cinnamaldehyde 3.8619101 7.7116108 -3.8497009 cinnamamide -1.03038 15.714987 -16.745367 trans-cinnamic acid -53.231941 -46.963909 -6.2680316 cinnamyl alcohol -8.9304399 -7.5949025 -1.3355373 cinnamonitrile 72.52597 70.777122 1.7488475 cinnamyl acetate -9.4773102 -6.379374 -3.0979359 cinnamyl benzoate -14.21584 -10.034936 -4.1809039 cinnoline 72.0308 77.856644 -5.8258414 cinosulfuron -185.0338 -172.45831 -12.575489 cinromide -1.10209 5.4699149 -6.5720053 ciobutide 15.55193 17.375961 -1.8240316 C.I. Pigment Red 120 -16.29501 -24.184248 7.8892379 C.I. Pigment Red 3 62.686001 51.295082 11.390918 ciramadol -81.14415 -89.396294 8.2521458 cisanilide -26.458691 -28.10498 1.6462905 cisapride -152.7433 -165.80212 13.058831 d-N-(cis-5-Hydroxy-3-methylp-156.3344 -197.30356 40.969162 cismethrin -55.023319 -52.938435 -2.0848858 citalopram -2.5755999 -3.3433962 0.7677961 citral -39.01849 -36.476341 -2.5421498 citral diethylacetal -98.903648 -103.70592 4.8022733 citral dimethylacetal -74.665154 -104.84307 30.177921 citric acid -320.10699 -310.8895 -9.2174902 citriodiol -128.15289 -124.75975 -3.3931501 citronellal -63.534168 -59.621704 -3.9124653 alpha-citronellal -58.677391 -57.711426 -0.96596557 beta-citronellol -76.251778 -85.729668 9.4778862 citronellyl acetate -118.3248 -112.12921 -6.1955886 citronellyl formate -109.3984 -97.816246 -11.582156 citronellyl oxyacetaldehyde -102.0415 -96.436775 -5.6047225 citrulline -139.8573 -136.24364 -3.613656 Citrus Red 2 -3.7625 -13.473467 9.7109671 clacyfos -270.29529 -283.03601 12.74072 cladribine -77.662552 -63.303753 -14.358797 clanobutin -126.8357 -122.6914 -4.1443 claritone -72.205879 -70.553192 -1.6526873 clavicipitic acid -44.131008 -41.099785 -3.0312262 clavulanate potassium -258.93021 -285.68643 26.756233 clazuril 44.782539 36.551949 8.2305918 clebopride -40.330891 -50.458984 10.128097 clemizole 56.14938 76.542564 -20.393183 clenbuterol -58.088558 -42.499184 -15.589377 clentiazem -72.888908 -89.140999 16.252089 clethodim -65.743622 -58.874489 -6.8691306 clevidipine -226.41499 -215.60057 -10.814425 clevudine -271.13431 -286.26401 15.129696 climbazole -28.610929 -23.083755 -5.527174 clinafloxacin -99.288048 -113.76825 14.480196 clobetasone -180.80769 -195.38927 14.581565 cloconazole 65.405067 75.588577 -10.183507 clodronate sodium -561.67358 -554.44635 -7.2272744 clodronic acid -372.70111 -369.62274 -3.0783713 cloethocarb -136.2903 -144.16319 7.8728938 clofarabine -120.311 -112.15814 -8.1528616 clofencet -57.52523 -65.01062 7.4853926 clofibrate -110.0861 -115.07887 4.9927731 clofibric acid -113.3792 -119.82403 6.4448276 cloflucarban -149.1834 -145.05029 -4.1331034 clofop isobutyl -120.0451 -122.11106 2.0659599 cloforex -88.301262 -83.564423 -4.7368355 clomacran 24.25054 28.494551 -4.2440109 clomazone -31.696369 -29.325592 -2.3707774 clomeprop -40.223358 -42.57114 2.3477814 clometacin -105.3224 -99.983521 -5.338881 clomethiazole 15.54661 23.189966 -7.6433568 clometocillin -151.4073 -142.10027 -9.3070393 clomipramine 93.252953 33.429585 59.823368 clonazepam 22.81777 25.476816 -2.6590471 clonidine 48.764999 63.538158 -14.773157 clonitazene 34.832829 44.336555 -9.5037251 clonixon -44.706348 -43.426075 -1.2802738 clopamide -74.026382 -85.958374 11.931997 clopidogrel 22.07588 32.750214 -10.674333 clopidol -40.90316 -37.177628 -3.725534 cloprop -111.2546 -115.50419 4.2495918 cloproxydim -76.175171 -112.31622 36.141048 cloquintocet-mexyl -100.3043 -109.68831 9.3840094 cloranolol -89.146088 -84.839729 -4.3063612 cloransulam-methyl -113.333 -129.06239 15.729389 clorazepic acid -41.184231 -57.545422 16.361191 clorobiocin -366.38699 -360.5065 -5.8805032 cloroqualone 12.40481 14.945129 -2.5403194 clorotepine 58.30447 62.625351 -4.3208809 clorsulon -102.8552 -103.67097 0.81576365 clortermine 0.75384003 4.429481 -3.6756413 clostebol -107.613 -108.63849 1.02549 clothianidin 58.318581 37.677666 20.640915 clotiapine 79.220978 90.079796 -10.858813 clotiazepam 28.845751 43.546005 -14.700254 clotrimazole 125.6592 121.50091 4.1582885 cloxazolam -16.755461 -18.163101 1.4076415 cloxyfonac -151.16341 -152.16173 0.99833214 cloxyquin -0.77939999 2.5477803 -3.3271804 Cl-TIBO (R82913) 48.94825 54.838673 -5.8904219 CNP -2.6714599 5.2061448 -7.877605 cobiprostone -378.0524 -372.89383 -5.1585712 cocaine -124.8866 -127.38526 2.4986608 cocamide -102.1819 -102.46384 0.28193641 cocamide DEA -189.487 -174.58411 -14.902896 cocamide MEA -146.3454 -155.36122 9.0158186 cocamidopropyl hydroxysultai-223.1526 -243.65913 20.50654 cocamine oxide -55.064289 -49.773548 -5.2907419 coconut decanone methyl -64.808113 -105.24655 40.438442 codeine methyl bromide -65.683952 -63.56588 -2.1180694 codelure -59.2668 -78.597122 19.330324 coffearin -8.9238701 -16.350586 7.4267159 colchicine -142.4256 -156.74057 14.314964 coleneuramide -431.18231 -431.79593 0.61361462 coluracetam -93.24942 -97.837799 4.588378 complanadine A 6.5084 33.027897 -26.519497 conen -95.146317 -93.170509 -1.9758081 gamma-coniceine -33.30835 -26.313643 -6.9947081 Z-coniferyl alcohol -88.332878 -85.776184 -2.5566943 coniine -17.499889 -11.007129 -6.4927616 contezolid -153.79021 -148.41463 -5.3755674 coomassie blue -219.5999 -255.84602 36.246124 coronaridine -52.233669 -32.646805 -19.586864 coronatine -163.46919 -156.51031 -6.9588871 coroxon -288.35681 -244.01978 -44.337025 cortivazol -122.6218 -111.05495 -11.566853 costunolide -64.178497 -71.816566 7.6380653 cotinine -21.924379 -15.133799 -6.7905812 coumachlor -108.6413 -101.64189 -6.9994078 coumaphos -212.9174 -213.15715 0.23974495 coumaran -13.66604 -12.199675 -1.4663656 p-coumaric acid -98.71257 -93.25679 -5.4557834 trans-o-Coumaric acid -98.272659 -89.988159 -8.284502 coumarilic acid -71.9953 -82.922302 10.927003 coumarin -37.981079 -40.550533 2.5694516 coumatetralyl -67.438431 -60.193043 -7.2453861 coumestrol -125.5357 -133.43799 7.9022841 CP-25415 -23.05369 -27.014132 3.9604423 CP 47497 -132.3963 -126.92551 -5.4707932 CP-74667 -98.634117 -110.61404 11.979915 3-CPA -104.2867 -105.08754 0.80083889 4-CPA -104.491 -105.08754 0.5965389 CPMC -56.996632 -50.304665 -6.6919661 CPMF 20.69297 24.715256 -4.022285 creatine -73.447487 -81.343109 7.8956203 creatinine -23.077089 -20.611822 -2.4652674 creosol -65.241249 -61.113014 -4.1282344 creosote -126.9581 -126.16922 -0.78887862 m-cresol -30.9032 -29.224611 -1.6785892 o-cresol -28.958969 -25.955982 -3.0029871 p-cresol -30.88002 -29.224611 -1.6554092 m-cresyl acetate -67.05883 -63.012402 -4.0464282 O-cresyl glycidyl ether -23.277559 -48.738213 25.460653 crimidine 15.40652 24.987045 -9.5805244 crizotinib 7.7723999 10.150442 -2.378042 crocetin -112.7844 -72.968643 -39.815758 crolibulin 2.83568 14.736594 -11.900914 cromolyn -327.35361 -335.92853 8.5749426 cropropamide -93.776367 -90.706024 -3.0703433 crotamiton -12.5624 -16.865416 4.3030157 crotethamide -87.265327 -89.071457 1.8061293 crotonaldehyde -28.29571 -36.903149 8.60744 crotonic acid -86.176819 -91.578667 5.4018497 crotononitrile 39.534199 26.162361 13.371839 crotoxyphos -279.36371 -277.72006 -1.6436329 crufomate -183.0464 -173.13031 -9.9160872 cubane 113.831 96.294426 17.536577 cucurbitin -92.783974 -66.117767 -26.666204 cumene 4.8063598 6.1367793 -1.3304194 cumene hydroperoxide -13.14982 -73.374466 60.224644 cuminaldehyde -29.4398 -23.778072 -5.661727 cumin nitrile 62.80954 39.287437 23.522102 cumyluron -0.54868001 -2.9840856 2.4354055 curcumin -152.9514 -146.91866 -6.0327373 curlone -28.830441 -29.221191 0.3907505 CX546 -94.779251 -92.937416 -1.8418323 cyacetacide 17.52478 4.6736569 12.851123 cyamemazine 86.129463 88.750809 -2.621346 cyanazine 47.10997 53.491673 -6.3817024 cyanidin 18.773029 -36.475555 55.248585 4-cyano-2-aminobutyric acid -66.681908 -67.786743 1.1048315 B-Cyanoalanine -59.22422 -62.320999 3.0967774 2-cyanobenzoic acid -25.96661 -35.517284 9.5506744 cyanobutane 7.7406402 5.3901033 2.3505366 4-cyanobutyl benzoate -36.069229 -36.760147 0.69091779 cyanophos -91.685081 -105.48247 13.797387 3-cyanopyridine 66.335052 64.250458 2.0845888 4-cyanopyridine 66.783447 64.250458 2.5329888 cyantraniliprole 78.205788 70.262062 7.943727 cyanuric acid -103.0433 -107.46312 4.4198232 cyanuric chloride 25.036011 50.206581 -25.17057 cyanuric fluoride -85.691467 -83.621788 -2.0696816 cyazofamid 16.394819 22.046131 -5.6513114 cybutryne 40.529758 27.722694 12.807066 CYC116 61.217079 73.149132 -11.932053 cyclacillin -144.4348 -134.94073 -9.494072 cyclafuramid -81.308708 -74.290947 -7.0177598 cyclamen aldehyde -44.261829 -40.175304 -4.086525 cyclamen homoaldehyde -49.76762 -45.641048 -4.1265712 cyclamic acid -152.1442 -121.66659 -30.47761 cyclandelate -131.17171 -131.51588 0.34417859 cyclanilide -89.732391 -102.97793 13.245542 cyclic AMP -238.06979 -210.19022 -27.87958 cyclic GMP -290.92441 -257.19366 -33.730743 cyclizine 51.690788 49.484402 2.2063866 cycloallin -114.5356 -126.21014 11.674542 cycloartenol -95.313019 -80.001442 -15.311581 cycloate -63.94223 -52.932098 -11.010131 cyclobarbital -125.581 -121.62176 -3.9592457 cyclobendazole -51.02544 -62.946743 11.921303 cyclobutane -3.77596 -12.454041 8.6780815 cyclobutanol -47.833721 -52.209663 4.3759441 cyclobutanone -32.445862 -47.491081 15.045221 cyclobutyrol -166.6785 -164.12875 -2.5497444 cyclodecane -41.404839 -45.248505 3.8436656 cyclofenil -119.795 -116.84292 -2.9520843 cycloguanil 43.309719 72.840523 -29.530804 cycloheptane -30.784309 -28.851274 -1.9330362 1,3-cyclohexadiene 20.39012 23.924658 -3.534538 1,4-cyclohexadiene 19.43115 19.798161 -0.36701107 1,4-Cyclohexadiene-1-alanine-74.063988 -76.061249 1.9972575 cyclohexane -31.01016 -23.38553 -7.6246305 cyclohexanedimethanol -118.0289 -113.82826 -4.2006378 1,2-cyclohexanediol -114.2325 -102.89677 -11.335726 1,4-cyclohexanediol -112.7698 -102.89677 -9.8730259 cyclohexanol -70.044472 -63.141151 -6.9033179 cyclohexanone -60.135422 -58.422569 -1.7128503 cyclohexene -4.7778001 -1.7936844 -2.9841156 3-cyclohexene-1-carboxaldehy-35.172009 -31.708536 -3.4634731 cycloheximide -203.7197 -195.42874 -8.2909613 cyclohexylamine -24.56242 -15.382154 -9.1802654 cyclohexylcarbinol -74.528923 -68.606895 -5.9220243 cyclohexyl chloride -36.89732 -27.630459 -9.26686 2-cyclohexyl-4,6-dinitrophen-63.702122 -64.149704 0.44758174 cyclohex-1,2-ylenediamine -18.714741 -7.3787785 -11.335961 1-cyclohexylethanol -80.143997 -74.072639 -6.0713601 2-cyclohexylethanol -79.874817 -86.990082 7.1152654 cyclohexyl ethyl acetate -121.1041 -111.09202 -10.012084 2-cyclohexyl-1,6-heptadien-3-36.528511 -34.686989 -1.8415196 cyclohexyl nitrite -26.781469 -29.0453 2.2638304 (2-(cyclohexyloxy)ethyl)benz-42.532139 -38.614223 -3.9179182 cycloleucine -105.3727 -79.586884 -25.785814 cyclonite 41.22097 41.22097 -7.9225515E-12 cyclononane -37.767208 -39.782761 2.0155516 cyclooctane -33.937759 -34.317017 0.37925768 cyclooct-4-en-1-yl methyl ca-124.543 -132.88988 8.34688 cyclopamine -106.2302 -90.512352 -15.717851 cyclopentadiene 31.78299 31.046021 0.73696953 cyclopentamine -36.698799 -31.779387 -4.919414 cyclopentane -23.700991 -17.919786 -5.7812042 cyclopentanol -64.33065 -57.675407 -6.655242 cyclopentanone -55.15332 -52.956825 -2.1964943 cyclopentobarbital -92.893303 -92.095421 -0.7978788 cyclopentyl methyl ether -59.430359 -63.141151 3.7107921 cyclophosamide -147.2803 -128.03493 -19.245367 cyclopropane 16.275499 -6.9882979 23.263798 cyclopropanecarboxylic acid,-69.850647 -87.05027 17.199621 cyclopropavir -41.954632 -67.247429 25.292801 cyclopropyl methyl ether -20.1721 -52.209663 32.037563 N-cyclopropyl-5-methyl-2-iso-60.99818 -72.746666 11.748483 d-cycloserine -33.156429 -25.374613 -7.781817 L-cycloserine -33.627399 -25.374613 -8.2527866 cyclotetrasiloxane -386.66089 -370.32745 -16.333441 cyclovalone -121.5313 -127.65248 6.1211829 cycluron -68.461502 -66.123444 -2.3380527 cyenopyrafen -7.1975799 -22.560766 15.363186 cyflufenamid -185.54761 -215.35164 29.804033 cyfluthrin -45.05452 -60.544712 15.490192 cyhalofop -75.39679 -87.815651 12.418862 cyhalofop-butyl -82.852707 -92.182343 9.3296328 m-cymene -4.5417299 0.67103547 -5.2127657 o-cymene -3.82144 0.67103547 -4.4924755 p-cymene 28.15188 0.67103547 27.480844 cymoxanil -44.828979 -50.679272 5.8502908 cynarin -424.25751 -413.16785 -11.089661 cyometrinil 118.3804 104.27699 14.103404 cypendazole -54.21648 -52.185814 -2.0306659 cypermethrin -3.0888 -21.315201 18.2264 alpha-cyperone -47.50803 -39.811127 -7.6969028 cyperquat 202.51379 194.15875 8.3550549 cypionic acid -122.9527 -118.43558 -4.5171256 cyprazole 31.020451 8.3339586 22.686491 cyproconazole 43.265129 20.753508 22.511623 cyprodime -67.104927 -91.406975 24.302046 cyprodinil 72.811172 50.159927 22.651241 cyprofuram -142.8831 -126.94551 -15.937586 cyproheptadine 98.189407 70.605896 27.583517 cypromid -3.61678 -19.752562 16.135782 cyproterone -90.706131 -104.48448 13.778355 cyproterone acetate -124.7512 -140.7316 15.980394 cyromazine 49.431751 27.202013 22.229736 cystamine 4.2765899 13.899695 -9.623105 L-Cystathionine -184.4523 -177.37337 -7.0789356 cysteamine -1.28566 3.2226501 -4.5083098 Cysteic acid -213.9344 -202.69019 -11.244219 L-cysteiic acid -210.3555 -202.69019 -7.665319 L-Cysteine -88.515251 -83.423317 -5.0919356 L-Cysteinesulfinic acid -170.9879 -162.93456 -8.0533409 L-Cystine disulfoxide -212.0891 -238.90347 26.814379 L-Cystine -168.7998 -159.39223 -9.4075661 cytarabine -177.90221 -183.56805 5.6658592 cythioate -194.58299 -195.54277 0.95977128 cytidine -179.6835 -183.56805 3.8845594 cytisine -20.001431 -8.2887363 -11.712693 cytosine -13.86355 -17.104027 3.2404766 2,4-D -109.244 -109.28706 0.043064531 dabigatran -6.11902 3.0259347 -9.1449547 dabrafenib -68.238182 -61.879848 -6.3583331 dabuzalgron -65.87883 -65.002975 -0.87585706 dacarbazine 47.162659 39.60907 7.5535889 dacomitinib -37.24918 -31.913855 -5.3353262 dagrocorat -184.9677 -166.05359 -18.914104 daidzein -92.766922 -95.133125 2.3662066 daidzin -297.02219 -297.10153 0.079343624 daigremontianin -307.2518 -306.67743 -0.57435614 dalapon -111.161 -94.989403 -16.171598 dalbergichromene -48.064701 -51.318913 3.2542121 dalfampridine 27.465059 28.145422 -0.68036222 DALT 72.003403 67.313744 4.6896582 damascenine -93.701447 -92.518486 -1.1829627 beta-damascenone -21.87372 -33.889973 12.016253 damascol -39.256771 -43.380882 4.1241121 beta-damascone -43.887451 -55.481819 11.594369 delta-damascone -39.9799 -40.464367 0.48446625 daminozide -115.7334 -141.42537 25.691975 damnacanthal -121.6494 -107.12243 -14.52697 danegaptide -136.42281 -132.91537 -3.5074289 danirixin -145.2231 -152.04337 6.820261 danofloxacin -71.75856 -106.74934 34.990788 dantron -96.077652 -83.130127 -12.947523 danusertib 7.2536602 -18.173182 25.426842 dapagliflozin -217.3028 -217.03851 -0.26428673 darapladib -180.2807 -196.24416 15.963462 darendoside B -475.8093 -494.26312 18.453817 darglitazone -66.549942 -59.61478 -6.9351616 darifenacin -0.67864001 8.1965551 -8.8751945 darinaparsin -260.77841 -269.97876 9.2003479 darolutamide 58.55579 61.706894 -3.1511037 darunavir -238.99471 -255.54109 16.546394 darusentan -137.2209 -160.04362 22.82272 dasatinib 18.28507 4.0289545 14.256115 dasolampanel -29.189199 -23.307474 -5.8817253 dayoutong 21.78466 28.889973 -7.1053133 dazomet 44.399578 38.424252 5.9753275 2,4-DB -123.3635 -126.42148 3.0579784 2,4-DB-butyl -130.76331 -133.10533 2.3420255 DBNPA 8.88027 15.182372 -6.3021021 2,4-D-butyl -117.1071 -115.78929 -1.3178051 D & C Brown no. 1 -167.44859 -177.21112 9.7625189 D & C Orange no. 5 -88.788177 -85.530998 -3.2571816 DCPA -152.0779 -150.68446 -1.3934416 DCPM -31.20013 -19.915579 -11.284552 D & C Red No. 6 -356.99341 -327.62695 -29.366446 D & C Yellow no. 11 12.05544 23.709894 -11.654453 DDA -53.588741 -47.580372 -6.0083671 DDCP 49.24155 32.895164 16.346386 DDE 42.103512 38.360909 3.7426012 DDT 18.64262 18.809465 -0.16684538 DE-795 -7.2435198 -7.4145818 0.17106193 deanol -54.24258 -74.923363 20.680782 debacarb -112.4558 -109.14037 -3.3154292 debrisoquin 38.938179 43.172161 -4.2339826 decachlorobiphenyl -1.38388 5.1749163 -6.5587964 1,2,3,4,5,6,7,8,9,10-decahyd-59.606098 -41.037609 -18.568493 decalin -44.311001 -34.093586 -10.217412 decanal -87.049461 -85.004128 -2.0453322 n-decane -61.579929 -60.555019 -1.0249107 1-decanol -100.0826 -111.11209 11.029489 2-decanone -89.991203 -85.004128 -4.987072 3-decanone -88.612282 -88.209702 -0.40257499 4-decanone -88.6894 -91.415283 2.7258823 decarbofuran -93.852539 -91.219795 -2.6327436 decatone -88.288612 -78.905388 -9.3832245 9-decenal -56.179909 -55.477795 -0.7021153 4-trans-decenal -60.39328 -58.980186 -1.4130924 1-decene -31.03672 -31.028687 -0.0080337916 9-decen-1-ol -69.170021 -81.585754 12.415736 9-decen-2-one -59.118481 -55.477795 -3.6406853 deceth-4 -254.72839 -255.72012 0.99172223 decitabine -136.2739 -138.60161 2.327713 decylamine -54.41214 -52.551643 -1.8604963 decylamine oxide -44.225269 -46.575935 2.3506649 decyl betaine -100.9517 -90.866432 -10.08527 N-decyl diethanolamine -145.5836 -121.16351 -24.420095 decyl(dimethyl)phosphine oxi-126.7496 -146.12732 19.37772 decyl glucoside -309.70621 -310.09473 0.38852558 N-decyl-1,3-propanediamine -60.734718 -60.945499 0.21077992 DEET -34.791569 -29.689342 -5.1022282 DEF -33.612301 3.7557383 -37.368038 defactinib -165.009 -154.16045 -10.848549 deferiprone -60.006741 -54.439602 -5.5671387 deferitazole -230.0714 -204.53003 -25.541376 defosfamide -210.4164 -202.76292 -7.6534734 dehydroacetic acid -144.0636 -137.91931 -6.1442857 L-dehydroascorbic acid -218.7236 -221.80559 3.0819843 (3beta)-7-dehydrocholesterol-95.368561 -76.761681 -18.606876 dehydrocholic acid -253.6218 -249.54936 -4.072432 delafloxacin -199.67841 -213.55275 13.874348 delamanid -221.9994 -215.6963 -6.303103 delanzomib -242.37759 -243.29395 0.91634381 delphinidin -59.319099 -75.836334 16.517237 deltamethrin 31.69322 2.481173 29.212048 delucemine -47.51701 -47.084068 -0.43294084 demanyl phosphate -262.27951 -262.0275 -0.25200874 demephion -98.007607 -102.40304 4.3954263 demeton -102.4942 -105.47458 2.9803801 demeton-O-methyl -167.35091 -167.76334 0.41243052 demeton-S-methyl -174.3436 -166.84566 -7.4979382 demeton-S-methylsulphon -237.41991 -246.3569 8.937006 demiditraz 31.95229 45.989342 -14.037052 denagliptin -80.553902 -88.772667 8.21877 denatonium benzoate 88.896843 93.840378 -4.9435363 deoxycorticosterone -146.11349 -139.77415 -6.3393431 2-deoxy-D-glucose -228.8989 -222.16364 -6.7352591 deoxyepinephrine -72.584518 -71.908348 -0.6761747 derazantinib 91.141571 50.142975 40.998596 desaminocanavanine -75.058151 -74.047447 -1.0107037 desflurane -356.80121 -355.17676 -1.6244498 desmedipham -108.5058 -106.77512 -1.7306752 desmethylclozapine 75.115089 74.911613 0.20347545 desmethylprodine -70.402863 -64.935493 -5.4673696 desmetryn 19.52672 32.018364 -12.491643 desmosine -231.93491 -222.66566 -9.2692423 desoxymethyltestosterone -75.857224 -70.519661 -5.3375587 desvenlafaxine -91.685143 -87.906509 -3.7786272 dettol -21.089849 -38.935284 17.845434 deudextromethorphan -42.630482 -16.351133 -26.279346 dexelvucitabine -112.111 -110.89657 -1.2144283 dexlansoprazole -142.2307 -145.93776 3.707058 dexmecamylamine -18.91403 -20.736542 1.8225108 dexmethylphenidate -68.890282 -62.086781 -6.8034983 dexpanthenol -196.77879 -209.62816 12.849361 dexpramipexole 16.63283 38.28632 -21.65349 dexrazoxane -158.8557 -167.30757 8.4518776 dextrallorphan -24.06728 -10.547751 -13.519528 dextromethorphan -37.475922 -18.006752 -19.46917 dextrorphan -42.233002 -29.142597 -13.090404 dezocine -39.64328 -42.746449 3.103169 diacetone alcohol -106.9599 -102.89677 -4.0631256 diacetoxyscirpenol -245.1391 -274.72208 29.582966 1,2-diacetylanthraquinone -166.50571 -157.60826 -8.8974371 dialifos (dialifor) -164.1068 -174.75316 10.646359 diallate -46.012421 -56.578941 10.566521 N,N-diallyl-5-methoxytryptam33.796059 31.251366 2.5446939 diamate -18.820221 -12.98495 -5.8352695 diamidfos -102.0953 -103.64375 1.5484428 a,e-Diamino-a-hydroxycaproic-149.7347 -126.64565 -23.089054 3,5-diaminobenozic acid -70.287621 -72.025002 1.7373803 a,e-Diamino-B-hydroxypimelic-234.55969 -230.26711 -4.2926006 a-g-Diaminobutyric acid -95.1614 -92.934029 -2.227375 a,e-Diaminocaproic acid -109.7686 -103.86551 -5.9030871 B,e-Diaminocaproic acid -107.5637 -106.80385 -0.75985128 a,e-Diamino-d-hydroxycaproic-148.3521 -143.62114 -4.7309651 3,5-Diaminohexanoic acid -108.3479 -106.80385 -1.5440513 2,6-Diamino-7-hydroxyazelaic-243.88251 -244.13692 0.25442332 2,4-diamino-6-phenyl-1,3,5-t57.674519 49.207237 8.4672832 a,e-Diaminopimelic acid -196.2536 -190.51147 -5.7421227 a,B-diaminopropionic acid -92.349403 -87.468285 -4.8811193 3,4-diaminopyridine 27.12467 36.148796 -9.024128 2,3-Diaminosuccinic acid -175.78349 -174.11424 -1.6692547 2,5-diaminotoluene 11.53584 16.638386 -5.1025448 a,d-Diaminovaleric acid -101.4192 -98.399765 -3.0194311 diamond 833.27161 834.61731 -1.345706 diamthazole dihydrochloride 2.6608901 8.3970461 -5.7361565 diamyl sodium sulfosuccinate-431.7771 -418.12534 -13.651757 dianhydrogalactitol -99.787064 -159.9146 60.127533 dianthus ethone -102.475 -102.97501 0.50000381 diaphene -7.75629 -1.519401 -6.2368889 diaveridine -24.748671 -20.729111 -4.0195584 diazepam 30.995171 31.781902 -0.78673309 1,2-diazepine 72.119247 68.141403 3.9778492 1,3-diazepine 55.38203 62.359283 -6.9772553 1,4-diazepine 57.58353 62.359283 -4.7757554 diazinon -153.2738 -146.58618 -6.6876144 diaziquone -89.427963 -188.20329 98.77533 diazirine 91.683083 54.951092 36.731987 O-Diazoacetylserine -111.581 -121.64388 10.062882 e-Diazo-d-ketonorleucine -79.21418 -92.903793 13.689615 dibenz[a,h]anthracene 88.029762 98.711945 -10.682184 dibenzepin 24.179741 22.625366 1.5543742 dibenzylpiperazine 48.867321 49.484402 -0.61708343 diborane 5.3256302 5.3256302 -4.4799719E-12 1,3-dibromobenzene 39.298069 37.840527 1.457545 1,2-dibromobenzene 39.499641 37.840527 1.6591151 1,4-dibromobenzene 39.002998 37.840527 1.1624751 4,4'-dibromobiphenyl 63.18354 62.930729 0.25281203 dibromochloropropane (DBCP) -16.114281 -11.233228 -4.8810525 1,2-dibromoethane -3.40132 -1.522554 -1.8787661 dibromopropamidine 30.63588 26.356604 4.2792759 3,5-Dibromotyrosine -97.142883 -91.489174 -5.6537061 dibutoxy tetraglycol -233.35001 -228.21591 -5.1340914 N,N-dibutylacetamide -81.012978 -70.802872 -10.21011 dibutylamine -40.973042 -41.620155 0.64711577 dibutyl ether -78.611183 -75.143883 -3.4672971 dibutyl lauroyl glutamide -213.6134 -213.7243 0.11090916 dibutyl phthalate -166.8725 -164.93492 -1.9375813 dicamba -109.8464 -111.91999 2.0735936 dicapryl adipate -284.82059 -282.04388 -2.7767308 dicapryl ether -122.1608 -120.32277 -1.8380319 dicapthon -143.37531 -144.65677 1.2814687 N-(1,2-dicarboxyethyl)-aspar-662.08588 -719.94147 57.85556 S-(1,2-Dicarboxyethyl)-cyste-261.50851 -267.90674 6.3982482 dicetyldimonium chloride -80.253258 -67.102188 -13.151072 dichlobenil 49.088501 47.194809 1.8936893 dichlofenthion -149.1357 -145.70174 -3.4339662 dichlofluanid -87.368309 -89.36982 2.001513 dichlone -32.76778 -28.655718 -4.1120629 dichloralurea -165.6176 -160.58316 -5.0344391 dichloramine T -50.69191 -50.881119 0.18920897 dichlorflurenol-methyl -76.584473 -69.045914 -7.5385585 dichlormate -70.459557 -56.301029 -14.15853 dichlormid -13.59982 -3.5101542 -10.089665 4,5-dichloro-3H-1,2-dithiol--2.6575799 -13.338565 10.680985 dichloroacetic acid -102.4885 -89.523659 -12.964842 2,3-dichloroaniline 9.0405903 16.568649 -7.5280595 2,4-dichloroaniline 8.1339903 16.568649 -8.434659 2,6-dichloroaniline 8.3818197 22.047527 -13.665708 2,4-dichlorobenzamide -23.401369 -22.148909 -1.2524613 2,6-dichlorobenzamide -23.686541 -22.148909 -1.5376313 1,2-dichlorobenzene 11.18029 14.044151 -2.8638616 1,3-dichlorobenzene 10.2113 14.044151 -3.8328516 1,4-dichlorobenzene 10.12444 14.044151 -3.9197116 2,4-dichlorobenzoic acid -76.01976 -74.606102 -1.4136603 dichlorobenzyl alcohol -32.230202 -31.177214 -1.0529855 2,7-dichlorodibenzo-P-dioxin-22.127781 -26.832396 4.7046146 1,3-Dichloro-5,5-dimethylhyd-85.601891 -59.301113 -26.300779 1,2-dichloroethane -23.974859 -25.318928 1.3440672 1,2-dichloroethene (trans) 3.5633399 -10.012414 13.575753 1,3-dichloro-5-ethyl-5-methy-89.083839 -64.766853 -24.316984 dichlorophen -58.74258 -49.038502 -9.7040787 dichlorophenarsine hydrochlo-79.629341 -51.556725 -28.072615 2,3-dichlorophenol -33.70459 -28.980099 -4.7244916 2,4-dichlorophenol -34.563511 -28.980099 -5.5834117 2,6-dichlorophenol -33.22192 -25.71147 -7.5104494 2-(2,5-dichlorophenoxy)propi-115.2974 -119.74912 4.4517217 3,6-dichloropicolinic acid -68.005562 -65.981506 -2.0240541 1,2-dichloropropane -31.5979 -30.784672 -0.81322879 1,3-dichloropropane -30.436661 -30.784672 0.3480112 2,2-dichloropropane -36.077179 -30.784672 -5.2925086 1,3-dichloropropene -2.8474 -15.478158 12.630757 1,2-dichlorotetraflouroethan-212.2261 -220.73647 8.5103712 2,3-dichlorotoluene 2.53265 8.5784073 -6.0457578 2,4-dichlorotoluene 1.56975 8.5784073 -7.0086579 2,6-dichlorotoluene 2.2034299 8.5784073 -6.3749776 dichlorphenamide -111.5044 -105.18626 -6.3181353 dichlorprop -115.8377 -119.74912 3.9114215 dichlorprop-P -114.9397 -119.74912 4.8094215 dichlorvos -229.1277 -239.90047 10.772761 dichlozoline -109.848 -105.06848 -4.7795157 dichromium trioxide -36048.25 -36048.25 0 dichrostachinic acid -272.49051 -287.94113 15.450632 diclazuril 39.78162 32.307018 7.4746013 diclocymet -16.419399 -19.943714 3.5243144 diclofenac -55.619759 -52.22628 -3.3934789 diclofenac sodium -149.2424 -147.47061 -1.7717825 diclofop methyl -111.156 -111.66731 0.5113135 diclomezine 14.47707 3.8555593 10.621511 dicloran -0.29459 21.154552 -21.449142 diclosulam -40.005871 -54.287811 14.281942 dicloxacillin -80.800636 -64.516464 -16.284174 dicofol -11.25806 -20.946157 9.688097 dicrotophos -262.6698 -255.30997 -7.3598404 dicumarol -163.6456 -157.02173 -6.6238666 dicyandiamide 57.40184 52.323338 5.0785031 dicyclanil 81.427582 69.454575 11.973009 dicyclonon -108.026 -104.28612 -3.7398832 didanosine -64.529831 -55.695374 -8.8344545 didecyl dimethyl ammonium ch-109.0497 -27.80864 -81.241058 dideoxyadenosine -29.695499 -38.893288 9.1977873 dideoxycytidine -101.8557 -114.3815 12.525801 dideoxyinosine 68.639618 -55.695374 124.335 di-D-fructose dianhydride -419.939 -415.93628 -4.0027246 didodecyldimethylammonium ch-40.311241 -58.776508 18.465269 dieldrin 23.770269 13.847287 9.9229832 dienestrol -25.239361 -43.80159 18.562231 dienochlor 29.686741 -11.165236 40.851974 diethadione -142.28081 -139.65041 -2.630389 diethanolamine -96.137291 -133.56731 37.430019 diethatyl ethyl -126.3411 -122.43224 -3.9088676 diethazine 50.3186 48.144131 2.1744683 diethofencarb -150.69279 -157.41449 6.7216854 1,1-diethoxyheptane -129.59959 -135.83647 6.2368789 1,1-diethoxy-3-methylbutane -117.4533 -124.90499 7.4516912 N,N-diethylacetamide -62.09885 -55.137775 -6.9610734 diethylaluminium cyanide 14.97667 35.093906 -20.117235 diethylamine -19.478251 -19.757179 0.27892995 diethylaminoethanol -63.78294 -69.104736 5.3217964 N,N-diethylaniline 10.32672 8.6744108 1.6523089 1,2-diethylbenzene -0.74825001 -2.6703525 1.9221026 1,3-diethylbenzene -2.2249899 0.67103547 -2.8960254 p-diethylbenzene -2.2631099 0.67103547 -2.9341455 diethylbromoacetamide -63.887711 -47.48452 -16.403191 diethyl carbonate -143.20731 -138.03687 -5.1704421 diethyldimethyl-2-cyclohexen-58.519169 -66.013115 7.4939423 sodium diethyldithiocarbamat-103.0501 -110.67595 7.6258516 diethylene glycol -133.8076 -166.36456 32.556969 diethylene glycol butyl ethe-144.9521 -153.3373 8.3852015 diethylene glycol ethyl ethe-134.282 -146.24683 11.964833 diethylene glycol hexyl ethe-155.79359 -162.87926 7.0856586 diethylene glycol methyl eth-129.786 -143.57477 13.788762 diethylene glycol propyl eth-139.5983 -148.56633 8.9680233 diethylenetriamine -4.7953501 -3.7504287 -1.0449213 diethylenetriaminepentaaceti-448.64209 -466.7124 18.070303 diethyl ether -57.4352 -57.820648 0.38544899 diethyl fumarate -159.0407 -152.85925 -6.1814418 di-2-ethylhexyl sebacate -278.953 -282.04388 3.0908694 1,2-diethylhydrazine 4.4492102 -11.753804 16.203014 diethyl malonate -178.1095 -179.82861 1.7191089 diethyl phenylmalonate -146.3979 -144.98587 -1.4120365 diethyl phthalate -145.5069 -147.24846 1.7415515 diethylpropion -26.46175 -35.155087 8.6933355 diethyl pyrocarbonate -219.4563 -218.25307 -1.203233 diethylstilbestrol -50.184052 -59.108105 8.9240541 diethyl sulfate -180.79829 -195.81882 15.020523 diethyl sulfide -17.176991 -15.245169 -1.9318211 diethyltoluamide -37.051498 -29.689342 -7.3621578 diethyltryptamine 24.018049 17.029791 6.9882584 difamilast -216.065 -224.81235 8.7473488 difenamizole 63.430721 60.479492 2.9512286 difenopenten -251.2023 -249.56805 -1.634243 difenpiramide 42.89957 41.246262 1.653309 diflorasone -344.68149 -365.21899 20.537495 diflovidazin 61.010159 54.439648 6.5705137 difloxacin -136.1356 -132.40631 -3.7292874 diflubenzuron -108.1768 -103.27266 -4.9041386 diflufenican -223.05991 -218.15587 -4.9040256 diflufenzopyr -111.1655 -116.81651 5.6510019 diflunisal -169.3759 -164.19031 -5.1855917 1,3-difluorobenzene -63.323849 -61.656059 -1.6677901 2,6-difluorobenzoic acid -147.57339 -144.57527 -2.9981353 2,6-difluorobenzyl alcohol -106.0976 -101.14638 -4.9512205 1,1-difluoroethane -111.9215 -114.53784 2.6163397 1,2-difluoroethane -100.5215 -114.53784 14.016339 2,6-difluoropyridine -58.94873 -54.946289 -4.002439 2,6-difluorotoluene -71.322067 -73.881157 2.5590844 difunon 22.764509 7.5636196 15.200891 diglycolamine -88.246239 -101.54694 13.300696 diglyme -125.7025 -122.90096 -2.8015461 dihydralazine 123.8832 100.79451 23.088694 2,3-Dihydro-3,3-dimethyl-1-H-12.34591 -0.047992066 -12.297918 dihydroallin -129.95531 -138.64207 8.686779 dihydro ambrate -97.561409 -98.052948 0.49154019 dihydro-beta-ionone -76.33902 -70.78833 -5.5506878 4,7-Dihydroindan 7.4086499 12.422112 -5.0134611 dihydro-isojasmone -61.854801 -65.15081 3.29601 dihydrolipoic acid -110.0709 -106.84314 -3.2277639 dihydrolterpinyl acetate -128.68719 -129.14114 0.45393941 e-(1,4-Dihydro-6-methyl-3-hy-159.2964 -159.66397 0.36757636 dihydromorphine -94.018463 -83.531197 -10.487263 dihydromyrcenol -70.58889 -70.784309 0.1954184 6,7-Dihydro-1,1,2,3,3-pentam-68.388603 -66.241531 -2.1470718 dihydro-5-pentyl-2(3H)-furan-118.4743 -115.08732 -3.3869796 5alpha-Dihydroprogesterone -129.9399 -120.61901 -9.3208866 dihydropyrone -164.927 -172.73213 7.8051386 Dihydrorhizobitoxine -156.82581 -158.93748 2.1116834 dihydrotestosterone -126.0639 -124.99404 -1.0698603 dihydroxyacetone -123.223 -126.25517 3.0321646 dihydroxyacetone phosphate -238.45551 -262.48944 24.033928 dihydroxyaluminum acetylsali-333.02371 -338.23178 5.2080913 2,4-dihydroxybenzophenone -70.549339 -74.232689 3.6833518 1,25-dihydroxycholecalcifero-156.4229 -158.26971 1.846819 B,g-Dihydroxyglutamic acid -220.50819 -228.83539 8.3271866 5,6-dihydroxyindole -9.4773502 -39.534176 30.056826 5,6-Dihydroxy-2-indolylcarbo-136.2202 -134.75128 -1.4689223 B,g-Dihydroxyisoleucine -188.4483 -191.38013 2.9318328 gamma,delta-Dihydroxyleucine-194.8078 -191.38013 -3.4276671 2,4-Dihydroxy-6-methylphenyl-167.0282 -161.82294 -5.2052622 2,3-Dihydroxy-N-benzoylserin-229.11121 -227.38481 -1.7263831 d,e-Dihydroxynorleucine -194.28641 -191.38013 -2.9062672 3,4-dihydroxyphenylacetaldeh-103.5482 -98.895088 -4.6531143 3,4-Dihydroxyphenylalanine (-157.5343 -153.08856 -4.445734 3,5-Dihydroxyphenylglycine -153.5094 -154.16008 0.6506778 cis-3,4-trans-3,4-Dihydroxyp-178.8685 -173.17108 -5.6974111 b-(2,6-Dihydroxypyrimidin-1--152.15269 -141.56227 -10.590425 4.6-Dihydroxyquinoline-2-car-128.51311 -129.35875 0.84565395 Dihydrozanthurenic acid -143.52299 -144.9987 1.4757105 diisobutyl adipate -218.6904 -214.27554 -4.4148583 diisobutylaluminum hydride -23.85671 -19.919729 -3.9369805 diisobutyl ketone -82.080276 -85.949539 3.8692584 diisobutyl sodium sulfosucci-423.241 -407.45334 -15.787652 diisooctyl adipate -262.65109 -259.45444 -3.1966734 diisopropanolamine -108.9213 -110.19991 1.2786123 diisopropyl adipate -209.3649 -216.85286 7.4879575 diisopropylamine -30.841591 -30.688667 -0.15292214 diisopropylamine dichloroace-133.2515 -129.62126 -3.6302402 diisopropyl ether -69.419312 -78.447662 9.0283556 diisopropyl paraoxon -232.21581 -239.16295 6.9471517 diisopropyl sebecate -231.23421 -238.71584 7.4816332 diisopropyltryptamine 8.2430801 5.2315135 3.0115664 dikegulac sodium -389.42191 -353.99832 -35.423569 DILAN 15.28982 18.386513 -3.0966935 dilauryl thiodipropionate -293.7438 -284.6452 -9.098588 dilinoleic acid -267.638 -282.11221 14.474228 dilmapimod -162.9601 -154.69849 -8.2616158 diloxanide -65.941994 -65.09169 -0.85029876 dimatif 49.649689 -7.9181495 57.567841 DIMBOA -131.33369 -124.64048 -6.6932168 dimebolin 45.676498 56.453426 -10.776927 dimefluazole -126.1916 -128.43649 2.2448916 dimefluthrin -255.9559 -247.0896 -8.8663082 dimefox -154.6821 -146.19983 -8.4822636 dimfuron -69.385422 -79.699921 10.314503 dimehypo -41.415642 -41.415642 -1.538325E-11 dimemorfan -8.9994202 11.289696 -20.289116 dimenoxadol -63.912899 -73.648216 9.7353153 dimepiperate -20.258989 -22.017443 1.7584527 dimethachlon -64.776787 -63.028133 -1.7486583 dimethachlor -76.022598 -64.633118 -11.389483 dimethadione -129.6339 -126.84663 -2.7872646 dimethametryn 4.3522801 12.727543 -8.3752632 dimethazan -52.327 -49.426201 -2.9007998 dimethenamid -71.752548 -62.022686 -9.7298641 dimethicone -1215 -1214.2003 -0.7996735 dimethindene 50.82774 54.30912 -3.4813809 dimethirimol -49.084579 -45.754086 -3.3304932 dimethoate -126.8714 -136.0782 9.2067966 dimethomorph -84.84214 -90.465454 5.6233172 dimethoxyamphetamine -59.24609 -58.725613 -0.52047592 2,4-dimethoxybenzamide -85.832008 -86.129974 0.29796591 1,2-dimethoxybenzene -46.870739 -50.331757 3.4610178 2,5-dimethoxy-4-bromoampheta-50.725052 -51.072357 0.34730724 1,2-dimethoxyethane -87.134216 -86.812347 -0.32187203 2,5-dimethoxy-4-methylamphet-70.678482 -64.19136 -6.4871221 1,1-dimethoxy-3-methylbutane-108.5996 -123.66903 15.069432 2,5-dimethoxy-4-nitroampheta-68.440964 -60.172565 -8.2683964 2,5-Dimethoxy-4-nitropheneth-63.371922 -54.706821 -8.6651001 2,5-Dimethoxy-p-cymene -75.185387 -72.194733 -2.9906564 6,6-Dimethoxy-2,5,5-trimethy-105.0223 -120.14958 15.127285 N,N-dimethylacetamide -49.659248 -44.206287 -5.4529614 dimethyl adipate -189.1935 -184.44415 -4.7493529 dimethylallyl pyrophosphate -470.14151 -464.767 -5.3745084 dimethylamine -7.88555 -8.8256922 0.94014204 p-dimethylaminoazobenzene 88.176231 79.350754 8.8254747 2-Dimethylaminoethylphosphon-205.7 -203.18782 -2.5121858 1-Dimethylamino-3-phenylprop7.0364499 7.9905915 -0.95414156 3-(Dimethylamino)propylamine-13.47416 -15.045946 1.5717863 4-Dimethylaminopyridine 26.081249 28.17169 -2.09044 2,6-dimethylaniline 5.2509799 19.6059 -14.354919 N,N-dimethylaniline 20.06238 19.6059 0.45648104 dimethylarginine - assymetri-84.196136 -83.483734 -0.71240419 N,N-dimethylarginine -85.19487 -90.208778 5.0139122 N,N'-dimethylarginine -83.752892 -90.208778 6.4558921 2,4-dimethylbenzamide -29.78636 -24.590536 -5.1958232 N,N-dimethylbenzylamine 19.34643 18.052639 1.2937913 1,5-dimethylbicyclo[3.2.1]oc-18.592251 -46.387726 27.795475 2,2-dimethylbutane -39.390572 -38.692043 -0.69852656 2,3-dimethylbutane -38.223679 -38.692043 0.46836346 2,2-dimethyl-1-butanol -75.585999 -78.447662 2.8616657 3,3-dimethyl-1-butanol -78.057648 -93.48111 15.423459 N,N-dimethylbutylamine -26.68306 -28.080345 1.3972855 dimethyl carbonate -133.3378 -126.25517 -7.0826354 2,4-dimethyl-3-cyclohexen-1--48.597672 -48.925358 0.32768646 2,4-dimethylcyclohex-3-ene-1-42.44183 -42.640026 0.19819473 2,4-dimethylcyclohex-3-ene-1-103.2967 -101.25124 -2.0454535 3,5-dimethylcyclohex-3-ene-1-105.1121 -101.25124 -3.8608537 beta,4-dimethylcyclohex-3-en-59.93074 -59.856846 -0.073895633 1-(2,4-dimethyl-3-cyclohexen-71.870842 -70.78833 -1.0825077 1-(5,5-dimethyl-1-cyclohexen-39.962429 -44.467575 4.5051465 1-(3,3-dimethylcyclohexyl)et-79.86985 -69.697617 -10.172235 4,8-dimethyl-4,9-decadienal -43.437481 -43.26392 -0.17356189 5,9-dimethyl-4,8-decadienal -50.303692 -47.407829 -2.8958619 dimethyldiborane -23.39237 -23.39237 -7.5921491E-12 2,5-dimethyl-6,7-dihydro-5H-13.18166 14.966047 -1.7843869 3,5-dimethyl-6,7-dihydro-5H-13.30569 14.966047 -1.6603569 dimethyldioctadecylammonium -38.12669 -71.26503 33.13834 dimethyl disulfide -4.6015 6.9562535 -11.557754 N,N-dimethyldopamine -74.704338 -73.026886 -1.6774548 N,N-dimethylethanolamine -54.407639 -74.923363 20.515722 N,N-dimethylethylamine -15.81332 -19.757179 3.9438601 N,N-dimethyl formamide -42.851139 -38.740543 -4.1105957 dimethyl fumarate -149.38499 -141.07756 -8.307435 2,5-dimethylfuran -21.4566 -26.74601 5.2894092 dimethyl glutarate -183.0293 -178.97841 -4.0508966 2,2-Dimethyl-2H-1-benzopyran-7.4809299 -1.8663967 -5.6145334 2,3-dimethylheptane -54.71497 -55.089275 0.37430531 2,4-dimethylheptane -55.521729 -55.089275 -0.43245468 2,6-dimethylheptan-2-ol -97.11203 -94.844894 -2.2671325 N,N-dimethylheptylamine -43.02737 -43.173416 0.14604607 N,N-dimethylhexadecylamine -91.105293 -88.452629 -2.652662 2,3-dimethylhexane -49.391121 -49.623531 0.23241137 2,4-dimethylhexane -50.080372 -49.623531 -0.45683864 dimethyl hexanediol -129.8642 -129.13478 -0.72942424 N,N-dimethylhexylamine -37.599602 -38.142391 0.5427925 5,5-dimethylhydantoin -90.346779 -84.517036 -5.8297429 B-N-Dimethylleucine -117.6714 -120.74478 3.0733836 N,N-Dimethyllysine 48.023029 67.304741 -19.28171 dimethyl maleate -145.01669 -141.07756 -3.9391353 dimethyl malonate -168.5574 -168.04692 -0.51048458 3,7-dimethyl-2-methylene-6-o-40.634109 -40.000347 -0.63376099 dimethyl 4-(methylthio)pheny-250.0266 -236.06213 -13.964465 4-(4,8-dimethyl-3,7-nonadien16.116911 19.504406 -3.3874965 3,7-dimethylocta-2,6-diene-1-3.5829501 1.7336072 -5.3165569 2,3-dimethyloctane -59.96487 -60.555019 0.59014928 3,7-dimethyloctanenitrile -17.77318 -21.938616 4.1654363 2,6-dimethyl-6-octanol -100.1126 -100.31064 0.19804145 3,7-dimethyl-1-octanol -98.410713 -111.11209 12.701379 2,6-dimethyl-7-octen-2-ol -70.485588 -70.784309 0.29871839 dimethyl octenone -64.115227 -59.621704 -4.493525 N,N-dimethyloctylamine -48.454689 -48.204441 -0.2502504 dimethylol dimethyl hydantoi-179.1499 -166.12076 -13.029146 2,2-dimethylpentane -45.219929 -44.157787 -1.0621426 2,3-dimethylpentane -43.752731 -44.157787 0.4050574 2,4-dimethylpentane -44.77784 -44.157787 -0.62005258 3,3-dimethylpentane -42.81163 -44.157787 1.3461574 2,2-dimethyl-1-pentanol -81.624268 -83.913406 2.2891395 2,3-dimethylpentanol -81.133171 -83.913406 2.7802396 2,4-dimethyl-1-pentanol -81.908974 -83.913406 2.0044396 N,N-dimethylpentylamine -32.15873 -33.11137 0.95263898 N,N-dimethylphenethylamine 11.82046 13.021615 -1.2011551 2,3-dimethylphenol -37.371422 -31.421726 -5.9496932 2,4-dimethylphenol -38.181221 -31.421726 -6.7594934 2,5-dimethylphenol -38.309689 -31.421726 -6.8879633 2,6-dimethylphenol -37.4067 -28.153099 -9.2536011 3,4-dimethylphenol -38.745911 -34.690353 -4.0555553 3,5-dimethylphenol -40.279179 -34.690353 -5.5888252 N,N-dimethylphenylalanine -73.222054 -75.915962 2.6939106 1,1-dimethyl-2-phenylethyl a-77.791809 -83.221596 5.4297886 1,1-dimethyl-2-phenylethyl i-86.6661 -90.66954 4.003438 dimethylphenylpiperazinium (181.36079 158.45169 22.909109 dimethyl phthalate -135.74271 -135.46675 -0.27594203 1,4-dimethylpiperidine -26.475901 -20.847898 -5.6280017 1-(1,1-dimethylpropyl)-4-eth-94.521187 -96.553596 2.0324051 dimethyl succinate -177.99071 -173.51266 -4.4780407 dimethyl sulfone -76.310318 -84.447655 8.137331 dimethyl sulfoxide -38.430519 -44.692028 6.2615094 dimethyl terephthalate -188.2767 -173.65797 -14.618733 N,N-Dimethyl-1-tetradecanami-66.062729 -68.438911 2.3761806 dimethyl(tetradecyl)phosphin-148.4808 -162.14986 13.669051 dimethylthiambutene 74.709137 53.110996 21.598143 N,N-dimethyltoluamine 10.84942 14.140155 -3.290735 dimethyl(tridecyl)phosphine -142.77409 -158.14421 15.370118 dimethyl trisulfide -6.6676302 18.848913 -25.516544 3, 5-dimethyl-1,2,4-trithiol17.536579 13.523073 4.0135069 N,N-dimethyltryptamine 30.98744 30.796352 0.19108666 (Z)-6,10-dimethylundeca-5,9--111.5553 -112.3171 0.76179737 (E)-6,10-dimethylundeca-5,9--112.2989 -112.3171 0.018197393 6,10-dimethylundecen-2-one -82.805237 -76.018936 -6.7863035 dimethylvinphos -190.84309 -213.52364 22.680534 dimetilan -36.953079 -29.083464 -7.8696165 dimiracetam -80.04834 -71.082596 -8.9657412 dimoxystrobin -19.76116 -11.780634 -7.980526 dinex-diclexine -63.587761 -64.149704 0.56194174 diniconazole-M 20.791059 16.508577 4.2824826 dinitolmide -26.142481 -15.445 -10.69748 dinitramine -148.8129 -167.47858 18.665674 1,1-dinitroethane -17.25724 -17.25724 -5.0341953E-12 2,4-dinitrofluorobenzene -30.301399 -52.38084 22.079441 dinitrogen pentoxide -12.96197 -12.96197 -2.494005E-12 dinitrogen tetroxide 11.25761 11.25761 -8.2422957E-13 dinitrogen trioxide 23.725109 23.725109 9.2370556E-13 dinitrophenol -33.567951 -49.930378 16.362431 dinobuton -139.3784 -135.59317 -3.7852359 dinocap -96.10862 -97.515976 1.4073592 dinofenate -99.488136 -88.502617 -10.985523 dinopenton -145.1474 -141.05891 -4.0884919 dinoprop -58.758911 -96.178917 37.420006 dinoseb -56.863789 -68.524727 11.660937 dinoterb -57.39563 -68.524727 11.129098 dinoterb acetate -85.371193 -83.511574 -1.8596128 dinoterbon -128.45419 -125.27966 -3.1745441 dintromethane -7.4801898 -7.4801898 2.3376856E-12 dioctyl adipate -259.46771 -259.45444 -0.013273301 dioctyl dimethyl ammonium ch-86.196251 -86.196251 -4.1637804E-12 dioctyl sebacate -285.0835 -282.04388 -3.0396307 di-n-octyl sodium sulfosucci-466.2666 -496.31317 30.04656 diosmetin -168.672 -168.46642 -0.2055876 dioxabenzofos -127.2414 -133.57951 6.3381114 dioxacarb -124.6028 -121.2368 -3.3659976 1,4-dioxacyclohexadecane-5,1-204.64819 -210.53369 5.8854861 1,4-dioxane -82.981422 -77.591461 -5.3899593 dioxapyrrolomycin -48.942169 -46.774834 -2.1673377 dioxathion -249.2225 -250.1111 0.88859969 1,2-dioxetane -5.3769898 -13.375927 7.9989367 1,3-dioxetane -63.040009 -66.659973 3.6199629 dioxirane -0.94182998 -7.9101825 6.9683528 1,3-dioxolane -82.445374 -72.125717 -10.319654 diphacinone -18.946421 -8.129199 -10.817221 diphenamid 10.9669 12.656894 -1.6899935 diphenicillin sodium -68.719612 -60.33519 -8.3844213 diphenidol -12.74851 -14.671826 1.9233162 diphenylamine 51.534882 51.313622 0.22125722 diphenyl disulfide 76.553368 75.996376 0.55699438 Diphenylmethane 42.881531 45.499859 -2.6183283 diphenylsilanediol -114.7409 -76.585274 -38.155624 diphetarsone 195.4929 195.4929 -3.3878678E-11 diphthamide -37.096828 -92.661842 55.56501 dipivefrin -211.7507 -212.97134 1.220649 dipotassium hydrogen citrate-494.36459 -486.66504 -7.6995525 dipotassium phosphate -397.9035 -404.02713 6.1236291 dipropetryn 3.75191 12.727543 -8.9756327 1,1-dipropoxyethane -113.2892 -114.89951 1.6103051 N,N-dipropylacetamide -70.161888 -54.07296 -16.088928 dipropylamine ether -53.34269 -48.024029 -5.3186631 di-n-propylamine -30.17757 -30.688667 0.51109785 dipropylene glycol -145.01469 -150.65965 5.644958 dipropylene glycol dibenzoat-153.90649 -163.56544 9.6589432 dipropylene glycol methyl et-141.2686 -145.98648 4.7178841 dipropylene glycol monobutyl-156.2616 -159.01382 2.7522299 dipropylene glycol monopropy-151.0246 -153.27567 2.251061 dipropylene glycol salicylat-257.5351 -262.45468 4.9195805 dipropyl ether -67.996964 -63.849163 -4.1477985 dipropyl phthalate -156.0723 -153.6402 -2.4321027 dipropyl pyridine-2,5-dicarb-149.42149 -145.61444 -3.807059 dipropyltryptamine 10.61199 8.261076 2.3509142 diproqualone -96.441429 -94.119858 -2.3215706 dipyridamole -133.6664 -106.91088 -26.75552 dipyrithione 80.84359 47.138718 33.704872 dipyrocetyl -222.9444 -228.22224 5.2778463 dipyrone -197.1246 -213.35017 16.225567 Direct Black 17 -98.765244 -111.95049 13.185256 diroximel fumarate -228.4603 -219.08861 -9.3716993 disalicylalpropylenediimine -7.3529902 -13.694243 6.3412528 disermolide -352.48199 -372.90152 20.419531 disilane 17.8689 17.8689 -4.6540549E-13 disodium dodecylbenzenesulfo-501.15039 -487.02835 -14.122044 disodium etridonate -593.4267 -634.32001 40.893326 disodium isodecyl sulfosucci-550.14429 -560.94342 10.799131 Disodium laureth sulfosuccin-621.87158 -625.19366 3.3220448 disodium phosphate -429.2807 -437.42392 8.1432333 disodium pyrophosphate -682.01141 -669.15717 -12.854261 disodium zinc EDTA -449.47739 -449.47739 -6.4233063E-12 disopyramide -2.4285901 -6.6134591 4.1848693 Disperse Black 9 (C.I.) -0.91575998 20.140942 -21.056702 Disperse Blue 1 -15.36557 11.436996 -26.802565 Disperse Orange 37 98.066048 90.25782 7.8082275 Disperse Red 9 -10.33337 1.3249326 -11.658302 Disperse Violet 1 -9.1727304 6.388 -15.56073 distearyldimonium chloride -101.1958 -71.26503 -29.930771 distearyl thiodipropionate -358.78448 -348.67719 -10.107316 disulfiram 45.398991 42.353565 3.045423 disulfoton -109.2302 -101.92214 -7.3080611 ditalimfos -228.6109 -214.41356 -14.197342 ditazole -42.476898 -6.7002573 -35.776642 2,6-Di-tert-butylphenol -57.59 -60.947563 3.3575625 5,6-dithiadecane -33.67511 -22.101854 -11.573256 dithicrofos -73.046562 -67.703819 -5.3427444 1,2-dithietane 27.841709 11.005085 16.836624 1,3-dithietane 23.32412 21.640041 1.6840789 dithiobutylamine -5.4257998 5.5849566 -11.010756 1,2-dithiolane 8.04041 6.1620674 1.8783426 1,3-dithiolane 4.3424501 16.797024 -12.454574 dithiopyr -292.65869 -310.78769 18.128983 dithiothreitol -90.269386 -82.241028 -8.0283632 2,3-divinylbutadiene 65.178284 59.603333 5.5749459 divinyl ether 0.78012002 -8.4635115 9.2436314 m-divynylbenzene 54.995331 59.723701 -4.7283716 Djenkolic acid -165.5062 -164.23524 -1.2709483 DMCP -143.71471 -138.51851 -5.1961951 DNOC -47.282471 -52.127495 4.8450255 docosahexaenoic acid -44.30862 -54.118862 9.8102427 docosanol -165.12 -164.00502 -1.1149724 dodecamethylcyclohexasilane -187.72099 -187.72099 -9.7486463E-12 dodecamethylcyclohexasiloxan-770.97913 -809.60333 38.624222 dodecane -72.421837 -71.486504 -0.93533283 dodecanenitrile -30.15913 -32.870106 2.7109742 dodecenal -71.561577 -69.911674 -1.6499045 dodecyl(dimethyl)phosphine o-137.6664 -154.13858 16.472185 2,2'-[(Dodecylimino)bis(2,1--233.91611 -216.83873 -17.077364 N-dodecyl methacrylate -133.4931 -128.96159 -4.531508 dodine 95.921989 100.61742 -4.6954241 dolutegravir -221.22861 -209.56848 -11.660119 domoic acid -264.6785 -253.15469 -11.52381 domperidone -33.721481 -34.645748 0.92426848 dopamine -71.840988 -66.442604 -5.3983889 doproxydim -17.47897 -54.00338 36.52441 doripenem -211.4772 -189.23674 -22.240465 dorzagliatin -122.2261 -115.27139 -6.9547043 dorzolamide -99.87365 -92.789391 -7.0842586 dothiepin 63.700771 67.126595 -3.4258227 Dowcil biocide 49.02771 38.793865 10.233847 Dowco 214 -142.0966 -145.40053 3.3039331 Dowco-417 -3.5850599 -23.000875 19.415815 DowElanco oomycete fungicide-111.4415 -124.58546 13.143956 doxepin 24.6947 17.526228 7.1684718 doxifluridine -232.4794 -239.86008 7.3806701 doxylamine 16.01193 6.918087 9.0938435 3,4-DP -116.6994 -119.74912 3.0497215 DPX-A7881 -156.78371 -153.69551 -3.0881822 drazoxolon 41.935921 43.620808 -1.684889 drometrizole 68.556023 62.447083 6.1089368 dronedarone -165.9147 -197.50867 31.593969 droperidol -54.60965 -62.913475 8.3038263 drosophilin A -75.789757 -69.35836 -6.431397 drostanolone -137.17841 -121.85458 -15.323819 droxicam -87.151009 -94.275185 7.1241779 droxidopa -196.5869 -192.84419 -3.742712 DU-6859a -115.2653 -159.84866 44.583363 dulcin -54.136768 -53.161545 -0.9752233 duloxetine 39.396389 31.475536 7.9208536 dunnione -73.088043 -75.862564 2.7745256 DuPont oxime fungicide -49.013359 -47.732277 -1.2810847 dutasteride -377.00131 -358.39746 -18.603842 dutetrabenazine -110.721 -103.34363 -7.3773689 dutogliptin -193.4718 -194.48605 1.014246 duvoglustat -182.70239 -174.40465 -8.2977571 dymuron -2.0912499 -2.5668333 0.47558326 dyphylline -138.6541 -135.46732 -3.186784 dypnone 24.66091 24.815725 -0.15481582 E-4695 -87.247459 -111.12437 23.876911 ebanicline 2.42028 2.2452576 0.17502247 Ebanol -59.758499 -56.804527 -2.9539709 EBP -150.40401 -155.67065 5.2666583 eburnamonine -8.1818504 15.314953 -23.496803 ecamsule -258.20139 -242.38782 -15.813582 ecgonidine -124.5357 -74.32254 -50.213158 ecgonine -139.9454 -135.84543 -4.099968 echinenone 33.506821 29.656801 3.8500185 echinine -42.19458 -48.241253 6.0466733 echinone -183.6725 -190.01712 6.344614 econazole 33.110271 41.146198 -8.0359287 ecopladib -73.512009 -69.608505 -3.9035068 ectoine -86.007942 -84.917747 -1.0901946 ectylurea -77.57357 -84.641975 7.0684085 edaravone 21.088369 11.378121 9.7102489 edetate disodium -553.90881 -500.323 -53.585812 edetol -215.97929 -211.1443 -4.8349938 edifenphos -44.546139 -45.79237 1.2462311 edivoxetine -182.4752 -186.47336 3.9981539 edoxaban -93.422493 -61.729919 -31.692572 edoxudine -205.6226 -205.31685 -0.30575269 edrophonium chloride -25.438869 -17.781631 -7.657239 efaproxiral -132.9893 -139.45631 6.467011 efinaconazole -35.288849 -49.413452 14.124603 eflornithine -196.77431 -184.5988 -12.175505 eglinazine -69.793518 -58.311798 -11.481721 eglumetad -160.728 -146.57581 -14.152197 eicosapentaenoic acid -67.241318 -69.211311 1.9699947 11-eicosen-1-ol -127.4628 -129.1656 1.7027978 elacytarbine -275.94431 -282.96335 7.0190406 elafibranor -112.8322 -106.65536 -6.1768322 elagolix -356.9761 -353.642 -3.3340881 elamipretide -173.578 -144.78285 -28.795145 eleclazine -178.7216 -167.99652 -10.725086 elemicin -71.759399 -74.121712 2.3623083 alpha-eleostearic acid -109.2675 -110.32771 1.060207 elesclomol 100.8214 100.8214 8.0433438E-12 elinogrel -127.6034 -103.02708 -24.576313 elobixibat -192.2188 -212.72778 20.508987 elpetrigine 40.058361 42.488331 -2.4299693 elsibucol -191.5139 -193.87454 2.3606498 eltrombopag -28.07737 -19.745316 -8.3320541 elubrixin -140.8551 -134.70752 -6.1475744 eluxadoline -117.6872 -99.508987 -18.178209 elvitegravir -207.4247 -204.50636 -2.9183345 elvucitabine -108.3431 -110.89657 2.5534718 elzasonan 35.226959 38.096458 -2.8694985 Emcol quat amine biocide -117.4972 -94.395302 -23.101902 emicerfont 25.554371 44.748474 -19.194103 emitefur -197.34801 -197.82343 0.47542915 emivirine -86.992287 -105.44646 18.454176 emixustat -84.385262 -77.713013 -6.6722479 emorfazone -64.786011 -84.316917 19.530907 empagliflozin -249.24699 -250.07996 0.83296132 emricasan -403.2713 -417.37341 14.102101 emylcamate -108.2644 -116.31946 8.0550547 enalaprilat -212.0365 -207.50725 -4.5292554 enallypropymal -113.6822 -115.01092 1.328719 enasidenib -268.4205 -263.40884 -5.0116653 enbucrilate -43.500549 -47.962162 4.4616122 encainide -45.84148 -42.848347 -2.9931321 encaleret -176.9812 -182.22548 5.2442718 encenicline 20.498619 22.57799 -2.0793688 encorafenib -111.5891 -101.36105 -10.228052 endosulfan -93.910851 -89.710754 -4.2000937 endothall -207.93581 -213.8735 5.9377046 endothion -237.8076 -246.28464 8.4770412 endrin 28.160061 13.847287 14.312773 enduracididine -74.354317 -70.237907 -4.1164155 enflurane -309.62711 -310.56729 0.94019389 englitazone -63.598228 -53.508652 -10.089581 enobarsarm -151.3683 -154.4221 3.053797 enocitabine -324.90189 -330.34378 5.4418693 enoxacin -127.2983 -119.36408 -7.9342141 enoxastrobin -34.781059 -46.636593 11.855533 enrofloxacin -99.027458 -121.24661 22.219151 ensaritinib -69.442673 -66.18232 -3.2603498 entecavir -67.526901 -58.0229 -9.5040016 enterodiol -150.1118 -153.92586 3.8140621 enterolactone -135.27451 -119.74313 -15.531375 entinostat -32.401909 -23.013138 -9.388773 entospletinib 119.2535 130.96974 -11.716248 entrectinib -52.980831 -33.189342 -19.791489 enzalutamide -148.54469 -148.16425 -0.38045406 enzastaurin 61.805531 64.377136 -2.5716033 Eosin I Bluish (Eosin B) -2936.2419 -2936.2419 2.5011104E-11 epacadostat 8.9128599 18.673174 -9.7603149 EPBP -55.784019 -71.430794 15.646777 epelsiban -123.8521 -119.25613 -4.5959768 epetirimod 53.14323 59.260345 -6.1171165 ephedrine -29.5093 -31.081211 1.5719111 epicatechin -209.03799 -205.97432 -3.0636771 epichlorohydrin -18.7237 -47.395393 28.671694 epimestrol -133.5843 -109.01875 -24.565544 epinastine 72.685768 74.824142 -2.1383715 epinephrine -114.931 -111.66397 -3.2670324 epirizole -0.66311997 -15.724743 15.061623 epiroprim 1.13516 9.3349514 -8.199791 epitiostanol -56.113609 -54.894974 -1.2186379 eplerenone -217.7975 -219.00635 1.2088408 EPN -57.840199 -57.840199 -5.9330318E-12 epofenonane -80.72197 -107.89719 27.175222 epoxiconazole 53.78661 33.55648 20.230129 epoxomicin -313.62149 -330.68225 17.060747 8,9-epoxycedrane -20.95735 -48.474228 27.516876 eprodisate disodium -463.87671 -463.84631 -0.030391159 epronaz -33.0382 -35.795143 2.7569425 E-EPSeU -101.9788 -94.333359 -7.6454396 eptazocine -38.988609 -37.280704 -1.7079048 EPTC -63.195011 -46.488976 -16.706036 E-EPU-S -5.7294402 -9.3912592 3.6618195 equilenin -50.93111 -50.213409 -0.71769989 equol -81.589211 -81.0299 -0.55931103 erbon -123.8141 -123.9147 0.10060322 ergocalciferol -55.766399 -65.502968 9.7365685 ergosterol -77.081741 -70.808868 -6.2728724 ergothioneine -26.520321 -23.514511 -3.0058091 eribaxaban -113.6266 -120.80846 7.1818652 erismodegib -210.9501 -199.01065 -11.939453 erteberel -84.45536 -80.772316 -3.6830432 ertugliflozin -247.7883 -243.35991 -4.4283905 erucin 24.53764 29.082808 -4.545167 erysodienone -91.578537 -84.122101 -7.4564381 erythritol -186.8903 -186.78305 -0.10725565 erythritol tetranitrate -94.717712 -91.594185 -3.1235242 esculetin -126.0334 -125.80935 -0.2240527 esdepallethrine -83.184319 -84.892731 1.7084131 eseridine -46.15659 -79.612648 33.456055 esketamine -20.32242 -26.40431 6.0818911 esmirtazapine 60.32119 61.825871 -1.5046787 esmolol -165.1813 -160.42984 -4.7514658 esomeprazole -63.7966 -62.224709 -1.5718919 esprocarb -32.554729 -28.564171 -3.9905593 esreboxetine -56.880878 -69.343292 12.462413 estradiol -97.065819 -84.105057 -12.960761 estradiol benzoate -97.049622 -83.100281 -13.949339 estradiol cypionate -157.8105 -154.99092 -2.819581 estradiol dipropionate -182.03259 -165.20457 -16.828032 estradiol valerate -152.4422 -143.96649 -8.4757109 estragole -3.3065 0.50607961 -3.8125796 estramustine -146.33611 -131.90372 -14.432377 estriol -140.9817 -120.1546 -20.827099 estrone -84.778877 -74.092514 -10.686369 etacelasil -371.08871 -379.96759 8.8788795 etaconazole -11.86923 -14.187844 2.3186145 etaqualone 15.02613 10.707964 4.3181663 eterobarb -165.7038 -166.36497 0.66117448 ethaboxam 59.880699 70.13884 -10.258142 ethacridine 23.492599 31.555733 -8.0631332 ethadione -137.1718 -131.88545 -5.2863536 ethalfluralin -132.4319 -127.63537 -4.7965326 ethambutol -114.7104 -124.05951 9.3491125 ethametsulfuron methyl -158.1387 -153.69551 -4.4431825 ethamivan -109.512 -102.40488 -7.1071191 ethane -18.13209 -16.829067 -1.3030224 ethanearsonic acid -144.6629 -141.64561 -3.0172851 ethanethiol -8.7076998 -4.9364071 -3.7712929 ethanol -56.850719 -56.58469 -0.26603013 ethanolamine -49.548309 -48.581314 -0.96699572 ethanolamine borate -234.35539 -193.46071 -40.894691 ethaprochlor -42.182781 -39.363403 -2.8193753 ethcathinone -24.32662 -24.223598 -0.10302195 ethdium bromide 83.399048 109.86951 -26.470467 1-ethenyl-3-methylbenzene 29.89702 35.663113 -5.7660923 1-ethenyl-4-methylbenzene 29.816191 35.663113 -5.8469224 ethenzamide -55.612549 -58.238132 2.6255834 ethephon -212.5267 -210.62384 -1.9028534 ethidimuron -30.78223 -38.356037 7.5738053 ethiofencarb -57.17165 -51.714874 -5.4567752 ethiolate -52.646191 -47.309727 -5.3364639 ethion -197.5638 -189.1539 -8.4099045 ethionamide 49.607479 48.134983 1.4724952 ethionine -102.9127 -98.886459 -4.0262427 ethiozin 30.228519 27.429249 2.7992702 ethiprole -77.161758 -85.780693 8.6189299 ethirimol -54.374851 -49.581764 -4.7930856 ethoate methyl -133.2908 -146.42795 13.137143 ethofumesate -181.5217 -169.41228 -12.109419 ethoheptazine -66.748833 -73.443375 6.6945424 ethoprop -130.7773 -131.28435 0.50704241 ethopropazine 45.238911 42.341759 2.89715 ethosuximide -103.0726 -97.510605 -5.5619955 ethotoin -56.110519 -50.192768 -5.9177508 ethoxazene 44.8908 39.821606 5.0691957 4-ethoxy-1-butanol -106.6857 -121.08971 14.404015 1-ethoxy-3,7-dimethylocta-2,-51.500381 -50.930557 -0.56982118 2-ethoxyethyl acetate -137.02631 -131.78093 -5.2453737 ethoxyfen -316.04861 -317.46097 1.4123662 ethoxyfen-ethyl -313.3027 -311.56992 -1.7327964 ortho-(ethoxymethyl)anisole -55.00272 -59.180561 4.1778426 2-Ethoxy-9-methylen-2,6,6-tr-60.3414 -63.061653 2.7202544 1-ethoxy-4-(7-methyloctyl)be-69.826241 -68.685066 -1.1411749 ethoxynonane -95.220917 -94.083412 -1.1375092 ethoxyquin -19.718451 -18.27063 -1.4478194 ethoxysulfuron -203.46021 -203.38007 -0.080130249 ethychlozate -26.77878 -36.000275 9.2214937 ethyl acetate -98.89373 -95.87394 -3.0197928 ethyl acetoacetate -135.6955 -130.97656 -4.7189374 ethyl 6-acetoxyhexanoate -199.70239 -194.23395 -5.4684596 ethyl acrylate -72.153847 -68.329803 -3.8240499 4-ethyl-alpha,alpha-dimethyl26.28717 22.890207 3.3969634 ethylamine -11.13714 -8.8256922 -2.3114479 N-ethylamphetamine 2.7354701 3.208667 -0.4731971 ethylan 8.75702 9.6812792 -0.92425901 ethylasparagine -140.1355 -138.48705 -1.648461 N(4)-ethylasparigine -137.0762 -140.79062 3.7144248 N-ethylbenzamide -20.996889 -20.258951 -0.73793942 ethylbenzene 10.61167 11.602524 -0.99085337 ethylbenzhydramine 1.26931 -12.03245 13.30176 ethyl benzoate -62.674259 -61.476212 -1.1980493 alpha-ethylbenzyl alcohol -34.13279 -33.618843 -0.51394719 1-(1-ethyl-5-bicyclo[2.2.1]h-86.045097 -84.215797 -1.8293025 2-ethyl-1-butanol -79.567574 -78.447662 -1.1199044 ethyl butyrate -108.5839 -106.52745 -2.0564458 ethyl cinnamate -50.032619 -43.4006 -6.6320181 ethyl citroate -337.9798 -355.67981 17.699997 ethyl cyanoacrylate -33.875141 -39.618374 5.7432342 ethylcyclohexane -41.65015 -34.317017 -7.3331323 ethylcyclopentane -34.805569 -28.851274 -5.9542961 ethyl 2,4-decadienoate -89.243118 -84.068459 -5.1746597 ethyl decanoate -141.0524 -139.32191 -1.7304821 2-ethyl-2,5-dihydro-4-methyl19.664949 27.590578 -7.9256282 ethyl 2,4-dimethyl-1,3-dioxo-182.25591 -183.53596 1.2800604 2-ethyl-4,5-dimethyl-1,3-thi12.10315 22.436197 -10.333048 ethylene 16.63059 -1.522554 18.153145 ethylene bis trichloroacetat-185.0327 -196.6422 11.609494 ethylene carbonate -125.0255 -115.37347 -9.6520367 ethylenediamine -3.65189 -0.82231647 -2.8295736 ethylenediaminetetraacetic a-351.07471 -351.07471 -1.7507773E-11 ethylene dibromide -3.4010899 -1.522554 -1.878536 ethylene dichloride -24.681511 -25.318928 0.63741726 ethylene diisothiocyanate 81.386169 86.065887 -4.6797185 ethylene glycol -95.208763 -96.340309 1.1315521 ethylene glycol butyl ether -106.3483 -118.63823 12.289927 ethylene glycol dinitrate -52.181709 -48.400234 -3.7814748 ethylene glycol ethyl ether -95.682343 -112.09261 16.410269 ethylene glycol methyl ether-91.168861 -109.78377 18.61491 ethylene glycol monoethyl et-135.6133 -131.78093 -3.8323736 ethylene glycol, mono(2-ethy-125.6887 -136.99567 11.306973 ethylene glycol propyl ether-100.9555 -114.04887 13.093366 ethylene glycol n-hexyl ethe-117.1806 -127.81695 10.636351 ethylene oxide -8.1294403 -34.091263 25.961823 ethylene thiourea 25.734039 36.217628 -10.483587 ethyl 2,3-epoxy-3-phenylprop-67.007248 -88.091537 21.084286 ethyl ether -57.44136 -57.820648 0.379289 ethyl 3-ethoxypropionate -142.1873 -139.60181 -2.5854962 N-ethylflavinium ion 121.3745 99.942642 21.431856 ethyl formate -90.021538 -81.651779 -8.3697624 ethyl glutamate -184.07491 -179.7043 -4.3706007 ethyl heptanoate -124.7715 -122.92468 -1.8468139 2-ethyl-1,3-hexanediol -126.9402 -129.13478 2.1945758 ethyl hexanoate -119.3817 -117.45894 -1.9227579 2-ethylhexanoic acid -131.6432 -128.74815 -2.8950408 2-ethyl-1-hexanol -86.860687 -89.37915 2.5184636 2-ethylhexyl benzoate -91.747482 -92.182419 0.43494016 2-ethylhexyl methacrylate -108.5907 -106.73538 -1.855317 2-ethylhexylsalicylate -135.38519 -135.20667 -0.17852966 2-ethylhexylsulfate -213.7612 -211.03232 -2.7288861 O-Ethylhomoserine -143.138 -139.43208 -3.70591 ethyl hydrocinnamate -73.991096 -72.630119 -1.3609807 ethylicin -59.079201 -59.079201 -2.8556713E-11 ethylidene diacetate -185.47479 -184.61433 -0.86046469 g-Ethylidene glutamic acid -169.3898 -166.93292 -2.4568729 ethyl isobutyrate -107.3839 -103.32188 -4.0620232 ethyl isovalerate -113.5137 -111.99319 -1.5205019 ethyl lactate -140.0011 -137.61176 -2.3893447 ethyl laurate -151.8909 -150.2534 -1.6374942 ethyl levulinate -142.47009 -136.44231 -6.0277934 ethyl linalool -49.535198 -53.104687 3.5694878 ethyl linalyl acetal -90.011299 -102.17272 12.161419 ethyl linalyl acetate -84.65361 -97.241699 12.588089 ethyl loflazepate -90.975822 -66.145737 -24.830082 n-ethylmaleimide -93.949951 -91.446152 -2.5038009 ethyl maltol -96.845032 -102.1986 5.3535695 N-ethyl-4-methoxycinnamide -46.148232 -37.340374 -8.8078556 ethyl 2-methylbutyrate -112.6175 -108.78762 -3.829879 ethyl 2-methyl-1,3-dioxolane-176.5885 -174.47676 -2.1117399 ethyl methylphenylglycidate -72.457703 -99.339394 26.881695 O-ethyl methylphosphonothioi-130.23911 -132.62477 2.3856766 ethyl (methylthio)acetate -88.701591 -88.546326 -0.15526642 ethyl myristate -146.4675 -144.78766 -1.6798382 ethyl 2-naphthaleneacetate -51.590809 -45.659512 -5.9312963 ethyl 1-napthaleneacetate -51.43198 -48.211216 -3.2207632 ethyl nitrite -13.49065 -17.641073 4.150424 ethyl nonanoate -135.5753 -133.85617 -1.719126 ethyl octanoate -130.15601 -128.39043 -1.7655699 ethyl palmitate -157.2316 -155.71915 -1.5124502 2-(1-ethylpentyl)-1,3-dioxol-116.9959 -117.57284 0.5769372 2-ethylphenol -35.00684 -31.421726 -3.5851133 3-ethylphenol -35.545658 -34.690353 -0.85530525 4-ethylphenol -35.553421 -34.690353 -0.86306524 ethyl phenylacetate -69.56472 -67.164375 -2.4003446 3-(p-ethylphenyl)-2,2-dimeth-29.964741 -40.175304 10.210565 ethylphenyl ether -18.996059 -19.49337 0.49730954 ethyl phenyl ketone -21.47756 -21.295486 -0.18207425 3-ethylphenyl N-methylcarbam-64.827339 -56.991222 -7.8361182 ethyl propionate -103.1107 -97.856133 -5.2545671 4-ethylpyridine 17.14237 20.168314 -3.0259445 N-ethylpyrrolidinone -56.901588 -53.41415 -3.4874384 ethyl safranate -77.467407 -78.020622 0.55321115 ethyl salicylate -109.3147 -104.50046 -4.814239 ethyl stearate -184.4101 -183.04787 -1.3622304 ethyl sulfate -183.57561 -182.3759 -1.1997005 ethyl tert-butyl ether -68.739807 -73.599899 4.8600912 ethyl tosylamide -54.877178 -52.388657 -2.4885218 ethyltriacetoxysilane -396.2326 -395.02905 -1.203552 alpha-ethyltryptamine 25.103451 25.579708 -0.47625849 ethyl valerate -113.9537 -111.99319 -1.9605018 eticyclidine 1.24007 2.117949 -0.87787896 etidronic acid -417.3504 -400.51379 -16.836609 etifelmin 52.57835 46.946774 5.631578 etifoxine 15.54914 19.253305 -3.7041659 etiguanfacine -91.821793 -85.651871 -6.1699181 etilevodopa -154.1703 -147.46967 -6.700633 etinofen -80.316597 -87.119133 6.802536 etiracetam -94.226219 -80.791374 -13.434848 etnipromid -78.335091 -78.577538 0.24244432 etobenzanid -78.588547 -65.95446 -12.63409 etocrylene 18.143789 7.4642215 10.679568 etodolac -112.55 -106.51877 -6.0312343 etoglucid -167.06911 -216.73215 49.663052 etomidate -35.244389 -23.895481 -11.348908 etonogestrel -83.7733 -76.615967 -7.157331 etoricoxib 10.11961 0.53670657 9.5829039 etoxadrol -72.641006 -68.60955 -4.0314565 etoxazole -111.5353 -107.87848 -3.6568232 etrasimod -91.261192 -81.257141 -10.004048 etretinate -77.454651 -66.36615 -11.088501 etridiazole -17.279369 -19.9965 2.7171304 etridonate -414.72198 -400.51379 -14.208209 etripamil -100.0519 -112.73326 12.681362 etryptamine 25.00902 25.579708 -0.57068849 eucalyptol -69.606377 -65.094093 -4.5122843 eugenin -117.4659 -112.86397 -4.6019301 eugenol -46.256851 -42.518169 -3.7386794 eumelanin trimer (DHICA) -329.40799 -321.85495 -7.5530591 euparin -64.703911 -67.206306 2.5023975 evacetrapib -296.14749 -289.6795 -6.4680023 evatenepag -123.0585 -128.09093 5.0324306 evofosfamide -106.0769 -100.73403 -5.3428702 exalamide -76.010201 -77.87664 1.8664423 exatecan -148.504 -122.55858 -25.945425 EXD 15.11187 -27.833185 42.945057 exemestane -47.70306 -17.359793 -30.343267 exifone -245.3127 -233.25519 -12.05752 exiproben -211.6568 -211.59438 -0.062417135 ezatiostat -200.8192 -185.90015 -14.919052 ezogabine -80.40802 -73.713188 -6.6948309 fadolmidine -2.9252701 12.267186 -15.192455 fadrozole 82.342613 94.657272 -12.314658 fagarine 1.01665 -44.516476 45.533127 famotidine -9.7938099 33.843582 -43.63739 famoxadone -39.45575 -58.149437 18.693686 fampridine 27.465099 28.145422 -0.68032223 fandosentan -272.2825 -289.2579 16.975391 fantofarone -94.639763 -99.227692 4.5879312 farampator 55.38517 43.021397 12.363772 farglitazar -67.920547 -68.763763 0.84321076 (E,E)-alpha-farnesene 10.31735 13.315746 -2.9983962 beta-farnesene 15.28359 15.257482 0.026108745 farnesol -57.71183 -55.966209 -1.7456208 faropenem -163.4221 -168.30441 4.8823085 faropenem medoxomil -252.39861 -264.6152 12.216593 fasoracetam -94.530678 -87.811111 -6.7195721 fasudil -2.9391 -14.261443 11.322343 favipiravir -83.500259 -87.770271 4.2700109 faxeladol -47.51231 -42.304607 -5.2077026 FC-75 -834.04669 -836.74976 2.7030394 FD & C Red No. 4 -390.7648 -391.59674 0.83192736 FD&C Yellow #6 -160.18089 -197.38553 37.204628 L-FDDC -141.20329 -144.05264 2.8493481 febantel -154.48399 -134.16116 -20.322834 febrifugine -85.918877 -74.677132 -11.241752 febuprol -113.1432 -110.10062 -3.042583 febuxostat -42.58218 -34.786335 -7.7958465 feclemine -27.52899 -46.408455 18.879463 fedotozine -99.444 -114.98723 15.543226 felbamate -140.4765 -134.51953 -5.9569612 felbinac -47.749939 -46.636147 -1.1137946 felinine -145.5293 -161.86829 16.338987 felodipine -137.4238 -135.45363 -1.9701678 femoxetine -30.98167 -24.159103 -6.822567 fenadiazole 1.62084 -3.0754948 4.6963348 fenalamide -115.2925 -128.34509 13.052595 fenalcomine -55.882889 -53.747257 -2.1356347 fenamidone 65.394821 55.299484 10.095335 fenaminstrobin 45.717899 49.567093 -3.8491936 fenamiphos -177.395 -163.3774 -14.017599 fenarimol 43.212448 42.817551 0.39490038 fenasulam -210.0036 -199.17755 -10.826043 fenazaflor -181.216 -177.33163 -3.8843715 fenazaquin 15.2954 19.672832 -4.3774328 fenbendazole 4.96839 10.460109 -5.4917192 fenbuconazole 128.71899 121.67677 7.0422297 fenbutrazate -83.829018 -84.869263 1.0402461 fencamfamine 13.78862 24.338209 -10.549589 fenchlorazole -30.142269 -26.264267 -3.8780026 fenchlorphos -141.5112 -153.13939 11.62819 fenchol -69.51622 -63.029793 -6.4864254 d-fenchone -59.44096 -47.723282 -11.717679 fenchyl acetate -101.1954 -100.49899 -0.69641316 N-(S)-fenchyl-1-(2-morpholin-91.932648 -78.402496 -13.530151 N-(S)-fenchyl-1-(2-morpholin-100.4533 -83.86824 -16.585058 fencibutirol -141.6891 -135.69716 -5.9919353 fenclozic acid -34.927639 -36.490479 1.5628386 fendiline 62.440201 60.07185 2.3683507 fendosal -39.030411 -15.850963 -23.179447 fenethazine 59.20956 64.760429 -5.550869 fenethylline -32.250599 -31.242277 -1.0083225 fenfluramine -156.0992 -148.82024 -7.278965 fenfluthrin -253.6579 -275.11182 21.453926 fenfuram -22.08046 -20.448011 -1.6324488 fenhexamid -93.573692 -84.639786 -8.9339027 fenipentol -44.989632 -44.550331 -0.43929932 fenitropan -153.5242 -156.6209 3.0966935 fenitrothion -143.9706 -170.87456 26.903961 fenobam 50.783112 -26.655573 77.438683 fenobucarb (BPMC) -75.924667 -67.922707 -8.0019598 fenoldopam -91.8508 -83.062027 -8.7887745 fenoprofen -77.842667 -79.015709 1.173036 fenoprop -121.0463 -123.99405 2.9477513 fenoprop-butometyl -168.02 -180.58823 12.568232 fenoprop-butotyl -162.6964 -172.38463 9.688221 fenoprop-butyl -128.79781 -131.14438 2.346575 fenoprop-isoctyl -144.4877 -148.8546 4.3669024 fenoprop-methyl -113.3355 -112.21214 -1.123358 fenoterol -143.6972 -146.994 3.2967985 fenothiocarb -54.12775 -47.126835 -7.0009151 fenoverine 0.36221001 4.3128667 -3.9506569 fenoxacrim -126.2576 -126.34138 0.083783142 fenoxanil -39.85656 -55.887371 16.030811 fenoxazoline -6.8167701 -7.3750706 0.55830061 fenozolone -32.70866 -30.668585 -2.040076 fenpiclonil 74.985229 85.481583 -10.496355 fenpiprane 29.322479 30.54954 -1.22706 fenproporex 39.310261 36.359325 2.9509339 fenpyrazamine 3.6326699 1.3281976 2.3044724 fenquizone -49.282219 -36.858131 -12.424089 fenretinide -30.14119 -31.36236 1.2211702 fenson -58.738731 -71.997871 13.259141 fenspiride -66.120003 -61.28376 -4.8362393 fensulfothion -164.23421 -165.28514 1.0509348 fenthion -137.25369 -131.84213 -5.4115653 fentiazac -6.4024501 2.0230627 -8.4255123 fentiazon 149.52251 156.90495 -7.3824534 fenticonazole 75.088722 87.6679 -12.579181 fentrazamide 2.7672901 10.0373 -7.2700105 fentrifanil -119.2395 -114.09676 -5.1427326 fenuron -14.9614 -13.100096 -1.861304 fepradinol -78.750122 -81.768318 3.0182014 feprazone 4.0409899 -3.4776778 7.5186677 ferimzone 68.591331 74.70108 -6.1097484 ferulic acid -132.9321 -125.1452 -7.7869086 fesoterodine -117.6713 -127.94872 10.277423 fevipiprant -247.1745 -252.13911 4.9646134 fiboflapon -75.010841 -59.951771 -15.05907 filorexant -4.1676302 -5.188611 1.020981 finerenone -23.45295 -15.926434 -7.5265164 fingolimod -127.6699 -120.02853 -7.6413713 fipexide -87.112129 -89.537193 2.4250636 fipronil -206.0753 -227.65651 21.581211 firategrast -252.4583 -244.27232 -8.1859751 fisetinidin chloride -124.0455 -108.22733 -15.818172 fisetinidol -163.5369 -163.34491 -0.19198486 flamprop -121.3958 -121.49829 0.10248774 flamprop-isopropyl -123.5048 -125.92073 2.4159334 flamprop-methyl -113.9879 -109.71638 -4.2715216 flavan 7.9253001 7.1727161 0.75258374 flavone -1.37283 -4.1267395 2.7539096 flavopiridol -138.1434 -142.65849 4.515089 flazasulfuron -250.2381 -257.36542 7.1273308 flecainide -408.90009 -393.79184 -15.108249 fleroxacin -206.1098 -210.0482 3.938405 flexirubin -80.775879 -63.757092 -17.018789 flindokalner -219.25391 -225.16725 5.9133539 floctafenine -247.2392 -244.2058 -3.0334053 flometoquin -304.27411 -282.25208 -22.022013 flomoxef -218.84801 -247.86635 29.018341 flonicamid -121.8283 -128.0522 6.2239046 floral butanal -44.130219 -40.175304 -3.954915 floral pyran -10.768 -15.809591 5.0415907 floral pyranol -124.2917 -121.16629 -3.1254065 florasulam -102.5993 -113.90446 11.305158 florbenazine -176.6779 -172.91245 -3.7654552 florbetaben F18 -102.6544 -94.736053 -7.9183445 florbetapir -96.838829 -88.336105 -8.5027246 florfenicol -177.1662 -177.1662 -1.1993961E-11 flortaucipir F 18 47.282181 48.573608 -1.2914268 floxacillin -118.108 -99.501045 -18.606953 floxuridine -235.1263 -239.86008 4.7337704 fluacrypyrim -280.74661 -297.62177 16.875168 fluazifop -260.13071 -260.81534 0.68463588 fluazifop butyl -267.67719 -263.6767 -4.0005016 fluazifop methyl -252.33569 -249.03343 -3.3022735 fluazifop-P-butyl -267.828 -263.6767 -4.1513014 fluazinam -268.43201 -260.0495 -8.3824911 fluazolate -205.4319 -219.57649 14.14459 fluazuron -264.2731 -257.07367 -7.1994348 flubendazole -84.22242 -80.103683 -4.1187387 flubenzimine -182.04849 -166.06168 -15.986818 flucarbazone -305.52261 -311.14166 5.6190643 flucetosulfuron -272.9762 -278.26694 5.2907295 fluchloralin -154.96091 -149.00929 -5.9516096 fluclorolone acetonide -238.4528 -238.76828 0.31547931 flucofuron -306.21371 -297.07919 -9.1345015 fluconazole 11.18131 15.404093 -4.2227831 flucytosine -54.404831 -57.099861 2.6950295 fludarabine -155.2238 -147.27399 -7.9498115 fludiazepam -10.892 -7.4476089 -3.4443908 fludioxonil -89.820343 -78.511208 -11.309131 fluenetil -85.058228 -87.732788 2.6745601 flufenacet -169.4418 -172.93822 3.4964223 flufenerim -205.0639 -196.95302 -8.1108809 flufenoxuron -309.03391 -298.23117 -10.802723 flufenoxystrobin -252.1929 -257.25375 5.0608649 flufenprox -201.5533 -193.31653 -8.2367716 flufenpyr-ethyl -280.02551 -278.96271 -1.0627989 flufenzine 56.885948 54.439648 2.4463038 flumazenil -100.3289 -100.3289 1.1795009E-12 flumequine -139.9968 -128.60759 -11.389213 flumetasone -271.55319 -288.11127 16.558073 flumethasone pivalate -327.24219 -342.0672 14.824986 flumethrin -20.672729 -32.113121 11.440392 flumetover -224.95399 -219.13982 -5.8141861 flumetralin -161.5275 -154.87387 -6.6536245 flumetsulam -36.31237 -46.985344 10.672973 flumezin -200.22009 -238.039 37.818905 flumorph -123.978 -128.31557 4.337563 flunisolide -275.44589 -264.25192 -11.193974 fluocortin -241.1953 -218.16826 -23.027042 fluometuron -173.6734 -165.129 -8.5444021 fluoranthene 80.098541 70.28035 9.8181868 fluorbenside 3.97821 11.67528 -7.6970696 fluorchloridone -187.23599 -178.79787 -8.4381294 fluorene 49.050098 50.782207 -1.732108 9-fluorenemethanol 3.87356 6.745369 -2.8718088 fluoren-9-ol 9.0965405 12.211113 -3.1145728 9-fluorenone 24.128441 27.517626 -3.3891864 fluorescein -105.2421 -107.37477 2.132668 fluorescein sodium -296.43869 -251.67187 -44.766827 fluoresone -71.222321 -97.644051 26.421732 fluoridamid -227.43269 -240.77724 13.344542 fluorimide -11.44172 -11.44172 1.0409451E-12 fluorine gas 67.2295 67.2295 3.0269121E-12 fluoroacetamide -87.55278 -82.129189 -5.4235935 fluoroacetic acid -139.70329 -129.88818 -9.8151159 fluoroantimonic acid -224.8609 -224.8609 5.1443294E-12 4-fluorobenzamide -57.580139 -55.754086 -1.8260553 fluorobenzene -20.18396 -19.561024 -0.62293565 2-fluorobenzoic acid -107.4576 -105.34575 -2.1118476 2-fluorobiphenyl 9.0109701 8.394702 0.61626798 4-fluorobiphenyl 4.03016 5.5291786 -1.4990187 4-fluorobutyrfentanyl -56.278091 -47.594036 -8.6840525 3-fluorocatechol -106.6989 -105.72057 -0.97832805 fluorodifen -147.0034 -136.3246 -10.678798 fluoroethane -60.217609 -65.683456 5.4658437 fluoroform -161.97099 -157.92648 -4.044518 1-fluorohexane -81.766052 -87.546432 5.7803793 5-fluoro-1-indanone -61.366009 -53.341362 -8.0246477 fluoromide -70.080849 -80.829781 10.748928 3-fluoronitrobenzene -27.26148 -20.454 -6.8074803 fluoronitrofen -39.561569 -29.778437 -9.7831326 5-fluoroorotate -192.49921 -198.93639 6.4371877 2-fluorophenol -63.630772 -65.964951 2.3341796 4-fluorophenol -64.991699 -65.853905 0.86220247 para-fluorophenylpiperazine -21.903351 -15.576479 -6.3268709 fluorophosphate -279.64371 -227.15541 -52.488289 fluorosalan -127.9051 -161.20155 33.296459 (6S)-6-fluoroshikimic acid -251.3806 -259.42563 8.0450392 p-fluorotoluene -29.538 -25.026768 -4.5112319 fluorouracil -107.2211 -113.15166 5.9305596 fluothiuron -102.8222 -112.24908 9.4268847 fluotrimazole 2.3001699 -16.265099 18.565269 fluoxastrobin -11.57718 -18.79846 7.2212811 fluoxetine -148.36279 -150.86656 2.5037572 fluperlapine 74.604279 33.003105 41.601177 fluperolone acetate -243.5535 -248.60513 5.0516319 flupoxam -228.16589 -205.36534 -22.800556 fluprednidene acetate -247.4149 -266.33038 18.915491 fluprednisolone -233.9747 -231.32027 -2.6544352 flupropacil -278.0401 -283.4985 5.458405 flupropanate -284.2402 -281.91708 -2.3231134 fluproquazone -31.133711 -31.309233 0.17552285 flupyradifurone -133.4695 -134.82146 1.3519558 flupyrsulfuron -343.5611 -347.61887 4.0577593 flupyrsulfuron-methyl -335.41849 -336.77661 1.3581201 fluquinconazole 44.932079 44.899067 0.033013783 fluralaner -338.40851 -328.69101 -9.7174845 flurazepam 61.579128 13.306917 48.272213 flurazole -161.68829 -156.95779 -4.7305017 flurenol-butyl -80.226578 -55.090309 -25.136272 fluridone -108.3392 -110.27705 1.9378468 flurochloridone -185.6067 -178.79787 -6.8088298 fluromidine -107.2409 -107.74482 0.5039168 flurothyl -359.6748 -345.13589 -14.538894 fluroxene -179.5238 -176.84511 -2.6786869 fluroxypyr -151.688 -141.46808 -10.219923 fluroxypyr-butometyl -202.1806 -197.55037 -4.6302238 fluroxypyr-meptyl -180.23129 -183.51707 3.2857778 flurpiridaz -101.5476 -106.56819 5.0205908 flurprimidol -194.23019 -181.49397 -12.736227 flursulamid -893.48077 -904.02429 10.54352 flurtamone -161.0294 -153.98035 -7.0490527 flusilazole -15.67169 -28.649364 12.977675 flusulfamide -185.9854 -173.73334 -12.252061 flutamide -188.11909 -180.83475 -7.284348 fluthiacet -82.178543 -79.452881 -2.7256618 fluthiacet-methyl -79.211891 -67.587646 -11.624243 fluticasone furoate -273.69171 -312.66614 38.97443 flutolanil -186.4722 -191.64505 5.1728439 flutriafol -15.30456 -15.872313 0.56775373 fluvoxamine -171.97569 -169.00586 -2.9698334 FMC 25213 -114.6037 -116.49511 1.8914058 FMC-4921 -143.0294 -144.82411 1.7947066 folcysteine -121.8194 -111.21499 -10.604408 folinic acid -232.65939 -215.97604 -16.68335 folpet -45.432121 -39.734589 -5.6975298 fomesafen -251.7485 -243.99963 -7.748868 fominoben -63.976749 -72.209846 8.2330942 fonofos -20.575541 -34.80191 14.226369 foramsulfuron -189.48351 -171.0396 -18.443903 forchlorfenuron 17.22624 22.24099 -5.0147505 formamide -41.817039 -27.809057 -14.007983 formestane -111.654 -130.82539 19.171398 formetanate HCl -58.12085 -50.695145 -7.4257054 formic acid -90.115601 -75.568054 -14.547545 forminitrazole -0.28417999 13.196413 -13.480594 formononetin -85.617249 -83.997284 -1.6199687 formoterol -126.7315 -112.0358 -14.695699 formothion -130.0692 -139.46111 9.3919029 formparanate -44.44701 -36.609444 -7.8375649 N-formylloline -53.307098 -44.988224 -8.3188772 N-Formyl methionine -134.40891 -121.59134 -12.817564 N-Formyl-N-hydroxyaminoaceti-135.3434 -162.61473 27.271324 g-Formyl-N-methylnorvaline -141.3443 -139.72815 -1.6161518 3-formylpyridine -3.3224299 1.1849499 -4.50738 4-formylpyridine -2.7012801 1.1849499 -3.8862298 formylsuccinanilic acid thio-35.53653 -36.730362 1.1938319 N-formylsulfisomidine -53.507721 -42.264214 -11.243508 forodesine -130.17889 -110.32314 -19.855764 fosamine ammonium -214.8219 -218.44136 3.6194541 fosaprepitant -584.32922 -540.33331 -43.995869 fosbretabulin disodium -503.09329 -540.23389 37.140614 fosdevirine -39.868752 -54.974224 15.105474 fosetyl aluminum -652.27173 -670.17847 17.906794 fosfestrol -452.0957 -454.9787 2.8829899 fosfomycin tromethamine -345.20151 -355.89944 10.697957 fosfosal -312.31931 -325.31793 12.998632 fosfoxacin -298.12051 -325.24396 27.123465 fosinopril -367.9502 -371.1651 3.2148893 fosmethilan -117.7018 -111.70192 -5.9998837 fosmidomycin -143.21651 -152.17395 8.9574556 fosnetupipant -495.75299 -506.76239 11.009377 fosphenytoin -267.4191 -264.74677 -2.6723421 fospirate -218.5451 -207.65227 -10.892833 fospropofol disodium -465.27139 -459.9039 -5.3675094 fostamatinib disodium -552.23877 -548.90002 -3.3387978 fostemsavir -259.84631 -253.9213 -5.9250064 fosthiazate -159.3582 -134.17633 -25.181864 fosthietan -152.8405 -150.72504 -2.1154578 fotemustine -203.5477 -218.77559 15.22789 FPMPA -63.812672 -63.812672 1.1382184E-10 frontalin -97.186623 -94.928291 -2.258328 frovatriptan -10.27593 -6.8738251 -3.4021049 fructone -176.4422 -174.47676 -1.9654399 D-fructose -269.98801 -261.91925 -8.068737 D-fructose-1,6-diphosphate -385.88049 -362.64935 -23.231146 D-fructose-6-phosphate -391.9866 -421.0365 29.049896 fthalide (phthalide) -69.387329 -59.039524 -10.347808 fuberidazole 45.525612 45.346153 0.17945841 fucose -225.562 -222.16364 -3.3983593 fudosteine -141.3226 -153.67552 12.352922 fumaric acid -164.86349 -159.98587 -4.8776288 N-Fumarylalanine -207.6169 -202.12343 -5.4934673 Fumigatin -117.3891 -122.04912 4.6600184 funapide -230.35249 -233.76836 3.4158604 furalaxyl -106.557 -100.00827 -6.5487304 furaltadone -101.8218 -132.50836 30.686556 furametpyr -31.115589 -36.700577 5.5849857 furan -4.0241299 -3.2438579 -0.78027219 furandicarboxylic acid -173.04491 -182.26526 9.2203617 furandicarboxylic methyl est-162.4594 -166.08696 3.6275585 furaneol -108.6341 -112.03937 3.4052689 furanomycin -112.6955 -114.40978 1.71428 2(5H)-furanone -59.29034 -57.279335 -2.0110068 furan tebufenozide -76.144791 -66.720703 -9.4240837 furanylfentanyl 8.1134005 7.1609602 0.95243984 furan-2-ylmethanethiol 2.8062799 -3.102273 5.9085531 furazabol -22.096741 -2.1738074 -19.922934 furazolidone -46.765141 -40.989983 -5.7751579 furazolium chloride 36.882839 73.862091 -36.979252 furfural -36.70409 -39.444042 2.7399521 furfuryl alcohol -48.021339 -54.750557 6.7292156 furfurylamine -4.3836002 -6.9915581 2.6079578 5-furfuryl-5-isopropylbarbit-134.5658 -140.23026 5.6644492 furfurylmethylamphetamine 9.51824 -0.42294267 9.9411831 1-(2-Furfurylthio)-2-propano-35.393559 -43.325886 7.9323273 furilazole -93.774841 -77.091171 -16.68367 furmecyclox -75.440491 -72.97554 -2.4649508 2-furoic acid -91.816551 -92.754562 0.93800974 3-furoic acid -95.00071 -93.933235 -1.0674764 furonazide 28.94149 28.318329 0.62316185 2-furonitrile 34.627682 23.621469 11.00621 furophanate 1.7841901 -12.511099 14.295289 furosemide -131.8421 -135.4868 3.6447027 furosine 12.45829 12.45829 1.0233592E-11 N-(2-furoyl)glycine -124.1673 -133.45755 9.2902508 3-(2-furyl)acrylic acid -81.431129 -80.20578 -1.225347 furyloxyfen -224.1028 -214.74539 -9.3574152 fusafungine 71.851662 70.588943 1.2627144 fusaric acid -82.288857 -81.80629 -0.48257357 fuscin -122.9071 -135.54604 12.638937 gabapentin -118.4892 -115.89794 -2.5912576 gaboxadol -11.62064 -10.200384 -1.420256 D-galactal -154.67281 -160.81618 6.143373 galactaric acid -355.73901 -352.32352 -3.4154773 beta-D-galactose -267.53979 -261.91925 -5.6205368 galanthamine -60.46167 -68.540642 8.0789738 galaxolide -63.41861 -50.90369 -12.51492 galeterone 6.3834701 12.209289 -5.825819 gallic acid -197.72279 -191.92036 -5.8024373 gallium maltolate -376.34509 -376.34509 6.5938366E-12 gallium nitrate -259.84509 -301.42178 41.576668 Galoxolide -63.321918 -50.90369 -12.41823 galunisertib 84.892838 85.359985 -0.46714827 ganciclovir -115.6593 -113.4617 -2.1975989 gandotinib 46.316341 56.665504 -10.349163 ganoderic acid alpha -398.5047 -416.57822 18.073519 gardenia amide -30.55286 -26.706186 -3.8466747 gardenol -68.956261 -72.290108 3.3338504 garenoxacin -172.1525 -189.31711 17.164604 gedatolisib -63.03635 -45.958572 -17.077776 gefapixant -88.029633 -87.198944 -0.83068842 gefarnate -105.6341 -100.01778 -5.6163249 gemcabene -281.065 -280.57248 -0.49251327 gemcitabine elaidate -326.67969 -340.82568 14.145983 gemeprost -243.8203 -231.93224 -11.888069 gemifloxacin -82.000793 -93.933372 11.932582 genaconazole -108.3086 -126.91859 18.609987 genfibrozil -142.57829 -135.9718 -6.6065011 genipic acid -165.3558 -164.60263 -0.7531628 genipin -187.3786 -173.27731 -14.101293 genistein -139.6337 -137.36769 -2.2660079 genistin -336.79211 -339.33612 2.5440092 genite -64.689819 -76.398483 11.708662 gentisic acid -157.658 -155.43336 -2.2246315 geosmin -89.618523 -80.629105 -8.989418 gepotidacin -45.04409 -30.05987 -14.98422 geranic oxide -49.50423 -55.477795 5.9735646 geraniol -54.083359 -51.782852 -2.3005061 geranium dihydropyran -65.378448 -69.381241 4.0027928 geranyl acetate -96.029968 -88.893036 -7.1369314 geranyl acetone -61.212879 -52.873573 -8.3393078 geranyl pyrophosphate -475.9357 -457.63269 -18.303009 germabenzene 53.52409 12.693241 40.830849 germacrene A 14.57955 -14.671494 29.251045 germacrene D 15.75647 -13.298033 29.054502 Germall II biocide -200.0298 -185.97739 -14.052413 germane 32.074329 -21.204094 53.278423 germanium 14.48936 9.4089336 5.0804262 germanium diselenide 69.62587 9.4089336 60.216934 germanium tetrachloride -127.659 -127.659 2.4158453E-13 germanium tetrafluoride -290.23019 -290.23019 8.5833562E-12 gibberellic acid -207.90379 -202.43735 -5.4664454 gigartinine -105.0503 -95.868233 -9.1820707 gilbornuride -142.6906 -128.28418 -14.406414 gilteritinib -76.545319 -64.777832 -11.767488 gingerol -175.9915 -180.92059 4.9290967 gisadenafil -29.40967 -73.905663 44.495995 Givgard BNS 40.668919 -21.639061 62.30798 glabridin -111.4302 -102.34433 -9.0858717 glesatinib -14.89528 1.8638552 -16.759134 glibornuride -132.9666 -124.56427 -8.4023333 gliclazide -59.568119 -73.229805 13.661682 gliotoxin -78.347488 -80.498596 2.1511064 gliquidone -200.92171 -174.33507 -26.586637 glisoxepid -76.988617 -87.622223 10.633599 glucobrassican -334.10599 -329.07495 -5.0310516 gluconic acid -317.15591 -314.77466 -2.3812501 gluconolactone -258.23999 -252.41861 -5.8213882 glucoraphanin -356.56851 -374.87155 18.303049 glucosamine -224.064 -214.16026 -9.9037352 alpha-D-glucose -262.83011 -261.91925 -0.91083705 beta-D-glucose -266.99081 -261.91925 -5.071537 L-glucose -267.46451 -261.91925 -5.5452371 alpha-glucose-1-phosphate -471.97421 -472.83282 0.85863858 D-glucose-6-phosphate -403.7153 -421.0365 17.321198 N-beta-D-glucosylsulfanilami-256.2309 -247.30338 -8.9275179 beta-D-glucouronic acid -309.49731 -305.90707 -3.5902247 glucuronic acid -305.2659 -305.90707 0.64117533 glufosinate ammonium -201.8846 -247.25735 45.372757 glutamate -214.2554 -211.59445 -2.6609433 glutamic acid -191.229 -190.5217 -0.70729911 glutamine -138.9453 -137.38048 -1.5648264 g-Glutaminyl-3.4-benzoquinon-188.7814 -162.76805 -26.013344 g-Glutaminyl-4-hydroxybenzen-152.3907 -155.24176 2.8510609 g-Glutamyl-2-amino-4-methyl--224.82449 -223.4995 -1.3249972 B-N-(g-glutamyl)-aminopropio-181.9306 -186.09177 4.1611648 (S,S)-gamma-glutamyl-(S-1-pr-204.0927 -210.71866 6.6259532 glutaraldehyde -84.90789 -82.124519 -2.7833734 glutaric acid -199.08121 -201.46341 2.3822124 N-(2-Glutaryl)-lysine -294.27951 -294.43741 0.15791683 glutathione -246.6842 -254.00874 7.3245459 glutethimide -69.813141 -69.07901 -0.73412657 glycamide -53.448608 -10.687558 -42.761051 glycarsamide -232.59241 -181.15952 -51.432892 glyceollin I -130.7493 -123.70746 -7.0418415 glyceollin III -126.7357 -125.37154 -1.3641553 glyceraldehyde -125.7066 -126.25517 0.54856455 D-glyceraldehyde 3-phosphate-236.95689 -259.28384 22.32695 glyceric acid -184.701 -179.11055 -5.5904489 glycerol -139.9487 -141.56168 1.6129782 glyceryl caprylate -215.9812 -211.27916 -4.7020359 glyceryl dilaurate -328.5661 -327.44684 -1.1192478 glyceryl hydroxystearate -305.60831 -309.42267 3.8143673 glyceryl laurate -234.4763 -233.50537 -0.9709267 glyceryl triundecanoate -404.0065 -411.01904 7.0125341 glycidol -54.143059 -82.906082 28.763025 gamma-glycidoxypropyltrimeth-287.5806 -314.44406 26.863462 glycine -92.081146 -73.030426 -19.050728 glycine betaine 71.940178 56.051659 15.88852 glycitein -128.64169 -126.23185 -2.4098532 glycoacetal -92.913933 -82.476028 -10.437901 glycoaldehyde -81.98687 -81.033798 -0.95307159 glycobiarsol -99.841377 -110.52966 10.688272 glycocyamine -73.86528 -75.877365 2.0120864 glycolic acid -136.87489 -120.78942 -16.08548 glyconiazide -165.50729 -163.88399 -1.623316 glycopyramide -62.458462 -74.47892 12.020459 glycylglycine -130.03709 -127.28831 -2.7487903 glycyl-L-glutamic acid -167.1243 -195.24309 28.118788 glycyl-L-leucine -148.0562 -144.15736 -3.8988431 glycyl-L-tyrosine -151.2515 -145.62141 -5.6300879 glyoxal -64.307457 -65.727287 1.4198247 glyoxime 13.52684 15.652111 -2.1252713 glyoxylic acid -136.8781 -120.78942 -16.08868 glyphosate -285.37 -286.49973 1.1297306 glyphosine -468.46469 -460.36255 -8.1021404 golotimod -186.0537 -181.23206 -4.8216453 golvantinib -122.3363 -136.41789 14.081587 gosogliptin -97.67038 -88.101151 -9.5692282 gossyplure -120.9125 -118.71226 -2.2002404 grandlure-component 1 -55.203651 -54.391102 -0.81254959 grandlure-component 2 -67.211998 -69.697617 2.4856141 grandisol -48.662201 -68.512871 19.850672 granisetron 15.53333 15.822146 -0.28881633 grapefruit acetal -104.9349 -120.14958 15.214684 grapefruit mercaptan -13.65167 -16.181152 2.5294831 grapefruit pentanol -48.105412 -50.016075 1.9106647 grapiprant -37.524559 -24.448971 -13.075588 grepafloxacin -107.0496 -123.83448 16.78488 Grisalva -53.799381 -78.321739 24.522356 griseofulvin -173.43291 -180.22063 6.7877336 Grotan HD2 biocide -92.196899 -89.707939 -2.4889631 guaiacol -56.12875 -55.64727 -0.48147824 alpha-guaiene -11.1584 -14.671494 3.5130947 delta-guaiene -16.73255 -10.068053 -6.6644969 guaifenesin -135.2197 -138.93793 3.7182219 guaiol -77.773079 -81.719818 3.9467402 guaiyl acetate -96.488449 -110.55032 14.061868 guanabenz 69.435852 77.291763 -7.8559127 guanacastepene A -197.64529 -204.15204 6.5067434 guanacline 17.67375 14.063129 3.6106207 guanadrel -80.07621 -75.323776 -4.7524319 guanazodine -1.77415 -1.2433845 -0.53076553 guanethidine 0.34847 -6.7091284 7.0575986 guanfacine -12.2157 -6.4386048 -5.7770953 Guanidine-1-pyrroline-5-carb-25.849119 -46.997742 21.148623 guanidinohydantoin -53.544998 -48.515293 -5.0297084 B-Guanido-g-hydroxyvaline -119.5367 -121.08851 1.551809 guanidotaurine -106.6225 -98.66597 -7.9565287 guanine 7.4098301 15.756986 -8.3471556 guanosine monophosphate -402.04791 -381.51926 -20.528648 gulonic acid -318.42291 -314.77466 -3.6482503 gulonolactone -258.21509 -207.19725 -51.017853 L-gulose -266.8576 -261.91925 -4.9383368 Guvacine -80.421272 -77.835266 -2.5860033 gyromitrin -9.2041903 -20.896399 11.692209 hadacidin -134.9113 -162.61473 27.703423 haemanthamine -99.716133 -87.138512 -12.577619 halazepam -124.289 -125.58623 1.2972275 halethazole 24.882339 32.052357 -7.1700177 halicrinate -0.81211001 -1.4681054 0.65599549 halofenozide -13.85176 -11.565203 -2.2865574 halopropane -199.448 -210.0591 10.611099 halosafen -295.34329 -288.53922 -6.8040934 halosulfuron methyl -168.72279 -177.42467 8.7018604 halothane -160.2238 -159.9839 -0.23990121 haloxydine -112.1848 -109.95113 -2.2336769 haloxyfop methyl -108.2553 -111.38523 3.1299307 hancinol -132.3159 -138.33083 6.014924 haplophytine -163.58881 -138.58243 -25.006369 harmalan 59.783249 49.696651 10.086599 harmaline 8.1315603 14.93446 -6.8029003 harmalol 1.20058 3.7986147 -2.5980349 harmine 14.37383 13.95218 0.4216499 harzianopyridone -123.809 -133.51073 9.701725 hasubanan 15.10679 20.437733 -5.3309422 HCH -52.38448 -48.85511 -3.5293715 HC Orange no. 1 65.70726 2.7841105 62.923149 HC Red #3 -32.993149 -42.085861 9.0927105 HC Red no. 1 42.198669 46.122608 -3.9239385 HC Yellow No. 2 -31.916031 -39.131481 7.2154503 heliotrine -199.04289 -210.21194 11.169043 hemel 25.60507 25.089878 0.51519185 hempa -83.092018 -95.893227 12.801209 hentriacontane -175.3959 -175.33565 -0.060257781 phenylmercury acetate -42.253101 -61.358624 19.105522 heparin monomer -831.53229 -817.51495 -14.017329 HEPT -113.6313 -117.13486 3.5035653 heptabarbital -90.104431 -127.0875 36.983067 heptachlor 17.298531 28.139824 -10.841294 heptachlor epoxide -1.36475 -12.119015 10.754265 2-(8-heptadecenyl)-4,5-dihyd-98.22271 -91.361305 -6.8614011 1,3-heptadiene 10.59372 11.392486 -0.79876578 1-(2,2,3,3,4,4,4-heptafluoro-325.71078 -327.81461 2.1038001 1,1,1,2,3,3,3-heptafluoropro-365.47479 -364.27551 -1.199286 heptafluthrin -394.2243 -387.48386 -6.7404389 heptakis(dipropyleneglycol) -229.8586 -215.99033 -13.868277 2,2,4,4,6,8,8-Heptamethylnon-87.164574 -93.34948 6.1849132 1,1,1,3,3,5,5-heptamethyltri-296.5849 -267.78793 -28.796963 n-heptane -45.318439 -44.157787 -1.1606526 heptanoic acid -122.578 -122.8106 0.23259994 1-heptanol -83.829697 -97.888855 14.059155 2-heptanol -84.436928 -83.913406 -0.52352041 3-heptanol -84.327187 -83.913406 -0.41378039 4-heptanol -84.445892 -83.913406 -0.53248042 2-heptanone -73.709473 -68.606895 -5.1025739 heptenophos -178.6104 -183.07153 4.4611259 n-heptylamine -38.154091 -36.154411 -1.9996781 heptyl 4-aminobenzoate -92.43544 -89.625648 -2.809788 2-heptylcyclopentanone -89.532494 -85.923065 -3.6094222 5-heptyldihydro-2(3H)-furano-129.30251 -126.01881 -3.2836916 herbal acetal -122.7387 -130.22549 7.486794 Herbate -76.695122 -60.466633 -16.228485 hercynine -28.757851 -30.31222 1.55437 hernandulcin -97.174179 -96.093018 -1.0811607 hesperetin -193.26781 -188.09456 -5.1732421 hexabromobenzene 80.6278 68.453552 12.174248 2,2',4,4',6,6'-hexabromobiph97.289429 93.543755 3.7456746 1,2,5,6,9,10-hexabromocyclod-38.851749 -10.260452 -28.591297 hexachloroacetone -61.771049 -72.213501 10.442449 hexachlorobenzene -9.1030903 -2.9355676 -6.1675224 2,2',4,4',6,6'-hexachlorobip15.96902 22.154636 -6.1856155 hexachlorophene -77.495499 -59.480965 -18.014536 hexaconazole 5.4675798 3.6571531 1.8104268 hexacyclonate sodium -265.00479 -266.96619 1.9613743 delta-hexadecalactone -154.6458 -153.34753 -1.2982719 hexadecane -94.103447 -93.34948 -0.75396705 1,3-hexadiene 16.02615 16.858231 -0.83207971 hexaflumuron -349.5452 -349.81027 0.26508054 1,1,1,4,4,4-hexafluoro-2-but-299.65271 -294.86295 -4.7897682 1,1,1,3,3,3-hexafluoro-2-pro-364.0126 -355.17676 -8.8358498 hexaflurate -468.32089 -468.32089 1.1084467E-11 3a,4,5,6,7,7a-hexahydro-4,7--46.271339 -62.830803 16.559462 3a,4,5,6,7,7a-hexahydro-4,7--44.3204 -55.473629 11.15323 3a,4,5,6,7,7a-hexahydro-4,7--44.762169 -55.473629 10.711459 3a,4,5,6,7,7a-hexahydro-4,7--37.06337 -58.348763 21.285393 4,4a,6,7,8,8a-hexahydro-1,4--6.3119798 -15.898059 9.5860796 3a,4,5,6,7,7a-hexahydro-2,6(-12.94919 -32.669727 19.720539 1,3,4,6,7,8a-hexahydro-1,1,5-65.89418 -57.896793 -7.997386 hexalure -147.6288 -144.82701 -2.8017919 hexamethylcyclotrisiloxane -392.39182 -367.97241 -24.419392 hexamethyldisilazane -119.4258 -112.49026 -6.9355435 hexamethylphosphoramide -81.937859 -95.893227 13.955369 hexamide -26.59981 -28.296995 1.6971848 hexanal -65.374763 -63.141151 -2.233608 1,2-hexanediol -117.8558 -118.20329 0.34748787 n-hexane -39.89893 -38.692043 -1.2068865 hexanoamide -69.687729 -69.669373 -0.018357292 1-hexanol -78.394272 -93.48111 15.086839 2-hexanol -79.043861 -78.447662 -0.59619433 3-hexanol -78.991341 -78.447662 -0.54367435 2-hexanone -68.290848 -63.141151 -5.1496983 hexazine 186.7529 193.14116 -6.3882532 hexazinone -75.520218 -73.793137 -1.7270846 cis-3-hexenal -38.719662 -37.11721 -1.6024481 1-hexene -9.0607004 -9.1657104 0.10501041 2-hexene -13.189 -23.38553 10.196529 3-hexene -13.03213 -12.668103 -0.36402667 cis-hex-3-en-1-ol -51.66338 -67.457169 15.793789 3-cis-hexenylacetate -93.436111 -89.261482 -4.1746249 3-trans-hexenylacetate -91.510986 -89.261482 -2.2495048 hex-3-enyl 2-methylbutyrate -107.311 -102.44759 -4.8634062 cis-3-hexen-1-yl methyl carb-132.9489 -125.53356 -7.4153409 3-hexenyl salicylate -105.807 -97.978821 -7.8281827 hexestrol -69.249802 -74.414619 5.1648178 hexethal sodium -261.6301 -243.87363 -17.756472 hexobarbital -106.4056 -98.202415 -8.2031841 hexyl acetate -120.3353 -115.37624 -4.9590664 2-hexyl-4-acetoxytetrahydrof-163.4532 -165.3033 1.8501052 n-hexylamine -32.46006 -30.688667 -1.7713921 hexyl 4-aminobenzoate -87.01091 -84.069099 -2.9418101 hexyl cinnamaldehyde -28.442289 -35.800278 7.3579893 hexylene glycol -121.7082 -118.20329 -3.5049121 hexyl formate -111.536 -101.06326 -10.472733 2-[Hexyl(2-hydroxyethyl)amin-123.8041 -90.369255 -33.434841 1-hexyl-3-methyl-2-thiourea -2.90453 -4.5494275 1.6448976 4-hexylmorpholine -72.580849 -69.813843 -2.7670107 hexyl nitrate -42.45826 -42.473778 0.015516543 N-hexyl-1,3-propanediamine -39.047722 -39.082523 0.034804113 hexyl salicylate -132.149 -124.09357 -8.0554342 hexylthiofos -195.48869 -197.42928 1.9405713 hexyltrimethoxysilane -267.80771 -260.74759 -7.0600986 hispidin -138.8118 -137.0602 -1.7516036 histamine 24.88975 30.207283 -5.317533 histidine -63.085468 -56.438683 -6.6467886 Histidine betaine -28.757851 -30.31222 1.55437 4-chloro-3,5-dimethylphenyl -75.783058 -61.236153 -14.546908 holosulf -95.200272 -88.848259 -6.3520074 homarine 104.1705 103.34015 0.83034998 homoarginine -86.399971 -86.79863 0.39866075 homobetaine 59.975079 50.585915 9.3891649 homocamfin -58.982208 -59.685066 0.70285612 homocitrulline -145.4207 -141.70938 -3.7113121 homocysteic acid -217.69389 -207.84456 -9.8493385 homocysteine -93.966042 -88.577698 -5.3883448 homocysteinecysteine disulfi-175.3595 -164.23524 -11.124249 homocystine -181.1814 -169.07826 -12.10313 homogeranyl nitrile 22.71055 18.88637 3.8241813 homoisoleucine -118.1987 -117.33463 -0.86406767 homolanthionine -186.7339 -182.52774 -4.2061548 homomethionine -104.8648 -98.886459 -5.978343 homophenylalanine -76.7005 -72.505806 -4.1946907 homosalate -139.2735 -132.30193 -6.971581 homoserine -140.8262 -157.84247 17.016264 homostachydrine 121.2886 95.562698 25.725903 D-hopantenic acid -240.6241 -247.5974 6.9732933 hordenine -32.61504 -33.271263 0.656223 horminone -162.24013 -164.24785 2.0077248 HPMPA -215.83521 -216.65956 0.82435912 HTFSI -411.93921 -438.746 26.806791 HU-210 -105.9292 -95.281433 -10.647765 humulene -0.79206002 -13.704534 12.912473 humulone -202.37061 -195.36447 -7.0061235 HW 863 -234.7018 -234.00029 -0.70151347 hycanthone -29.08411 -25.210176 -3.8739326 hydantocidin -241.4173 -245.66058 4.2432852 hydantoin -77.01033 -78.879517 1.8691849 hydnocarpic acid -138.6801 -136.44318 -2.2369165 hydrastine -116.4442 -146.75586 30.311653 hydrazine 20.74486 10.109172 10.635689 hydrazine hydrochloride (1:10.83675998 -9.4422722 10.279032 2-hydrazinoethanol -25.910971 -59.84338 33.932407 hydrobenzoin -40.26231 -39.477131 -0.78517997 hydrochloric acid -20.39135 -10.142509 -10.24884 hydrochlorothiazide -100.0551 -91.674713 -8.3803883 hydrocinnamic acid, 3,5-di-t-242.89729 -243.2915 0.39420906 hydrocinnamonitrile 47.89801 44.753181 3.1448276 hydrocodone -79.318459 -67.808296 -11.510167 hydrocortisone buteprate -306.52151 -309.56439 3.0428796 hydrocortisone 17-butyrate -264.7283 -268.34055 3.6122341 hydrofluoric acid -195.4902 -54.751965 -140.73824 hydrogen fluoride -61.83168 -54.751965 -7.0797143 hydrogen peroxide -40.775509 -85.408821 44.633316 hydrogen selenide 22.730921 -5.8975797 28.6285 hydrogen sulfide -0.91281998 5.372355 -6.2851748 hydromorphine -86.046509 -73.518646 -12.527861 D-hydroorotic acid -169.6619 -173.55444 3.8925374 hydroprene -115.6414 -114.27576 -1.3656442 hydroquinone -66.047752 -70.051743 4.0039949 hydrotropic aldehyde dimethy-68.989418 -84.305954 15.316533 a-Hydroxyalanine -142.7114 -118.25179 -24.459612 1-Hydroxy-2-aminoethylphosph-233.0415 -216.60443 -16.437073 g-Hydroxyarginine -121.4169 -121.08851 -0.32839102 N-Hydroxyarginine -93.721588 -112.30787 18.586281 B-Hydroxyasparagine -176.3125 -154.69485 -21.617638 B-Hydroxyaspartic acid -170.4314 -180.26901 9.8376064 S-(B-Hydroxy-B-carboxyethane-216.0616 -208.42989 -7.6317129 N-hydroxybenzamide -18.35207 -17.748308 -0.6037609 4-hydroxybenzoic acid -111.9056 -112.40912 0.50351822 4-hydroxybenzonitrile 13.08185 9.3917923 3.6900578 B-6-(4-Hydroxybenzothiazolyl-86.347427 -70.611389 -15.736042 5-Hydroxy-2-benzyl-1,3-dioxa-103.2892 -105.16161 1.8724051 2-hydroxybiphenyl 7.12643 4.9948063 2.1316235 3-hydroxybutanal -94.246803 -91.965286 -2.2815137 4-hydroxybutanal -92.954002 -109.11473 16.160728 g-hydroxybutyrate -149.7654 -168.78418 19.018776 3-hydroxycamphor -94.673927 -87.478905 -7.1950269 S-(2-Hydroxy-2-carboxyethyl)-226.3438 -221.41232 -4.9314814 S-(2-Hydroxy-2-carboxyethylt-211.9476 -203.58687 -8.3607302 S-(3-Hydroxy-3-carboxy-n-pro-224.28641 -221.41232 -2.8740814 S-(3-Hydroxy-3-carboxy-n-pro-220.0564 -208.42989 -11.626513 S-(3-Hydroxy-3-carboxy-n-pro-224.2382 -213.2729 -10.965295 hydroxycitronellal -127.3063 -124.75975 -2.54655 (1-hydroxycyclohexyl)phenylm-71.743568 -67.607567 -4.1360002 a-Hydroxycysteinecysteine di-207.01849 -182.17236 -24.846134 1-Hydroxydecan-3-one -127.5004 -141.97235 14.471951 4-hydroxy-diethyl-tryptamine-22.06848 -25.599617 3.5311363 hydroxydihydrocitronellol -139.2027 -150.86771 11.665011 4-Hydroxy-di-isopropyl-trypt-34.042278 -37.397896 3.3556142 a-Hydroxy-e-aminocaproic aci-151.8795 -147.74878 -4.1307144 p-hydroxyephedrine -75.217361 -77.374092 2.1567292 1-hydroxyethyl 147.6963 147.6963 -8.5265128E-13 N-(2-Hydroxyethyl)-alanine -144.53999 -162.52237 17.982372 N-(2-Hydroxyethyl)-asparagin-177.5369 -195.5797 18.042791 N-(2-Hydroxyethyl)-glutamine-184.46021 -199.98744 15.527236 2-hydroxyethyl methacrylate -117.1092 -128.18513 11.075935 2-hydroxyethyl octyl sulfide-87.706497 -96.728523 9.0220242 hydroxyethyl urea -86.178467 -104.63263 18.454161 beta-hydroxyfentanyl -44.17733 -36.583302 -7.594027 a-Hydroxy-g-aminobutyric aci-141.1351 -136.81729 -4.3178024 B-Hydroxy-g-aminobutyric aci-142.8286 -143.63136 0.80275863 2-hydroxyglutamic acid -228.7867 -230.27733 1.4906231 3-hydroxyglutamic acid -265.42889 -247.6924 -17.736496 g-Hydroxyglutamine -179.4935 -177.13609 -2.3574042 B-Hydroxyhistidine -103.8448 -96.194305 -7.6504965 g-Hydroxyhomoarginine -122.3999 -126.55425 4.1543531 4-Hydroxy-3-hydroxymethylphe-161.4684 -155.28568 -6.1827183 4-Hydroxyisoleucine -150.38229 -151.62451 1.2422106 hydroxyisophthalic acid -202.51241 -197.79074 -4.7216582 3-Hydroxykynurenine -147.1955 -138.16452 -9.0309734 epsilon-Hydroxylaminonorleuc-117.4519 -143.62114 26.169235 hydroxylammonium nitrate -45.642441 -47.790169 2.1477294 Beta-Hydroxyleucine -153.8035 -151.62451 -2.1789894 delta-Hydroxyleucine -155.29691 -151.62451 -3.6723895 5-hydroxylysine -147.3676 -143.62114 -3.746465 5-hydroxymaltol -128.85091 -139.75711 10.906205 6-Hydroxymethylacylfulvene -63.840729 -78.555809 14.715078 N-(2-Hydroxymethylbutadienyl-279.57101 -256.35242 -23.218573 5-(hydroxymethyl)furfural -80.541817 -90.950737 10.40892 3-Hydroxy-3-methyl-2,4-nonan-151.5672 -152.41443 0.84723574 3-(Hydroxymethyl)nonan-2-one-127.6944 -124.75975 -2.9346499 3-(4-Hydroxy-4-methylpentyl)-111.5357 -110.54395 -0.99174553 4-Hydroxy-4-methylproline -144.7961 -138.88121 -5.9148889 Hydroxyminaline -108.9485 -103.31472 -5.6337833 4-hydroxy-N-methyl-N-isoprop-22.29487 -27.981188 5.6863174 4-Hydroxy-N-methylproline -142.1337 -138.88121 -3.2524891 4-hydroxy nonenal -93.129562 -93.270065 0.14050591 beta-Hydroxynorvaline -148.45509 -146.15877 -2.2963333 gamma-Hydroxynorvaline -147.50771 -146.15877 -1.3489333 gamma-Hydroxyornithine -139.6998 -138.1554 -1.5444089 hydroxyphenamate -109.6199 -109.45815 -0.16174994 1-hydroxyphenazine 36.192299 29.289936 6.9023638 2-hydroxyphenazine 34.10463 26.021309 8.0833216 3-hydroxyphenylglycine -111.2143 -107.8672 -3.3471003 D-(4-hydroxyphenyl)glycine -109.3193 -107.8672 -1.4521003 N-(4-hydroxyphenyl)glycine -110.6818 -114.63322 3.9514132 p-Hydroxyphenylglycine -111.4631 -107.8672 -3.5959003 4-Hydroxypipecolic acid -139.7865 -138.88121 -0.90528905 5-Hydroxypipecolic acid -139.03419 -138.88121 -0.15298907 5-Hydroxypiperidazine-3-carb-131.881 -125.41209 -6.4689088 17-hydroxypregnenolone -145.718 -146.47546 0.75746763 2-Hydroxyproline -142.97771 -113.87676 -29.100937 3-Hydroxyproline -136.4187 -133.41547 -3.003233 4-Hydroxyproline -139.28889 -133.41547 -5.8734331 3-hydroxyproline betaine 28.66118 34.08086 -5.4196796 4-hydroxyproline betaine 25.483959 34.08086 -8.596899 hydroxypropyl methacrylate -121.9238 -126.0983 4.1745043 8-hydroxyquinoline sulfate 5.0704498 6.7927103 -1.7222601 3-Hydroxystachydrine 28.66279 34.08086 -5.4180694 12-hydroxystearic acid -226.6653 -228.15515 1.4898496 hydroxystilbamidine 56.768421 57.167568 -0.39914843 4-Hydroxytestosterone -148.2247 -144.14919 -4.0755177 hydroxytetracaine -78.982887 -73.573349 -5.4095411 8-Hydroxy-1,2,3,4-Tetrahydro-143.49139 -141.73009 -1.7613175 beta-Hydroxythiofentanyl -32.88813 -26.655052 -6.2330785 5-hydroxytryptophan -96.942383 -95.243118 -1.6992607 hydroxytyrosol -117.3524 -127.11904 9.7666445 hydroxyurea -36.348541 -59.561302 23.212763 3-hydroxyvaline -144.7287 -146.15877 1.4300666 a-Hydroxyvaline -149.70309 -129.18327 -20.519823 g-Hydroxyvaline -146.2067 -146.15877 -0.047933377 N-hydroxyvaline -115.6221 -144.10318 28.481073 hymecromone O,O-diethyl phos-208.74339 -208.02647 -0.71692193 hymecromone -92.202393 -91.914314 -0.28807864 hymexazol -18.677059 -22.578785 3.9017253 hyoscyamine -108.3107 -108.20599 -0.10471068 Hypaphorine -12.69675 6.1482821 -18.845032 hyperoside -432.17981 -422.40851 -9.7712793 hypochlorous acid -12.02471 -49.898132 37.873421 Hypoglycine A -46.594219 -82.118164 35.523945 hypoglycine B -183.9357 -211.53831 27.602617 hypophosphoric acid -359.86459 -355.66711 -4.197475 hypophosphrous acid -134.13969 -137.81535 3.6756477 hypotaurine -66.939407 -76.288597 9.349184 hypusine -158.5186 -157.48073 -1.0378648 hyquincarb -73.70639 -67.028389 -6.6779995 3-hyrdoxysulfolane -114.5078 -119.51688 5.0090847 ibandronate -408.07599 -369.11334 -38.962666 ibipinabant 65.906616 107.02525 -41.118633 ibogamine 21.350651 39.599392 -18.248741 Ibotenic acid -99.559807 -105.77326 6.2134542 ibrutinib 72.937607 81.310242 -8.3726292 ibudilast 3.26139 -0.09062694 3.3520169 ibufenac -96.630257 -94.379005 -2.251251 ibuprofen -100.0036 -97.178581 -2.8250196 ibutamoren -130.9787 -125.03187 -5.9468298 icaridin -160.45509 -174.54372 14.08861 ICI 153066 14.42594 14.867339 -0.44139892 iclaprim -18.126551 -38.897072 20.770521 icomucret -96.198799 -95.235252 -0.96354526 icosabutate -112.5 -119.62643 7.1264319 icosane -115.7616 -115.21246 -0.54914123 icosapent ethyl -61.736801 -63.859657 2.1228569 idalopirdine -274.18021 -271.71832 -2.4618661 idelalisib 54.667728 47.459335 7.2083931 IDRA-21 -45.868279 -38.470615 -7.397666 ifosfamide -149.4678 -140.89803 -8.5697727 ilaprazole 43.08987 52.023449 -8.9335794 illudin S -127.9403 -144.34254 16.402245 iloperidone -93.065239 -78.770554 -14.294684 ilorasertib 32.108952 30.117403 1.9915473 imagabalin -131.2504 -131.20445 -0.0459438 imazalil 31.330429 35.599789 -4.2693572 imazamethabenz-methyl (meta)-101.6393 -97.028854 -4.6104465 imazamethabenz-methyl (para)-101.4706 -97.028854 -4.4417462 imazamox -128.7599 -127.79742 -0.96248037 imazapic -101.6095 -101.3868 -0.22269978 imazapyr -92.176788 -95.921059 3.7442663 imazosulfuron -93.988541 -80.373688 -13.614854 imexon 24.396271 -9.1349058 33.531178 imibenconazole 116.8056 123.29964 -6.4940434 imidacloprid 41.41272 47.478283 -6.0655637 imidaclothiz 58.30014 57.758945 0.54119426 imidazole 31.32081 45.916813 -14.596003 4-Imidazoleacetic acid -65.634781 -61.91465 -3.7201312 imidazole salicylate 32.870232 56.433029 -23.562798 imidazolidine 0.31900999 9.0184536 -8.6994429 imidazolidinyl urea -307.06259 -286.97287 -20.089718 iminodiacetic acid -183.78641 -187.99429 4.2078929 N-Iminoethylornithine -79.640427 -83.965775 4.3253446 2-Imino-4-hydroxyhexahydro-6-116.9888 -109.99353 -6.9952731 imipenem -114.6838 -117.11633 2.432533 imipramine n-oxide 45.80085 45.80085 8.5549345E-12 imiquimod 46.741112 53.087418 -6.3463068 improsulfan -248.5 -238.17639 -10.323614 imuracetam -129.5883 -117.84102 -11.747282 inabenfide -0.46774 2.8075368 -3.2752769 indane 17.029079 18.101906 -1.0728251 indanofan -34.089218 -53.609497 19.520275 indapamide -32.651299 -42.499657 9.8483553 indatraline 32.915482 40.581268 -7.6657882 indecainide -5.5922298 5.2641702 -10.8564 indeglitazar -166.7207 -162.80266 -3.9180477 indeloxazine -29.801941 -31.029882 1.2279422 indeloxazine hydrochloride -51.515121 -50.626728 -0.88839012 indene 40.717789 39.693752 1.0240395 4,5-indeno-1,3-dioxan -46.327862 -39.682144 -6.6457157 indibulin 27.667801 36.708416 -9.0406179 indicaxanthin -79.877289 -98.764786 18.887499 indiplon 72.670921 68.011703 4.6592202 indisulam -61.25383 -57.746593 -3.5072348 indium 1256.597 1256.597 0 indobufen -86.18924 -76.594749 -9.5944901 indole 42.639198 45.72464 -3.0854404 indoleacetic acid -54.279739 -54.821053 0.54131109 N-(Indole-3-acetyl)-aspartic-120.4021 -153.6752 33.273094 indole-3-butyric acid -64.783127 -65.752541 0.96940899 indoline 21.011869 24.132795 -3.1209249 indolmycin -17.35556 -18.439346 1.0837859 indometacin farnesil -110.1425 -104.20148 -5.9410214 indomethacin -109.1896 -108.43194 -0.75765854 indoprofen -80.245003 -73.456764 -6.7882376 indospicine -92.504463 -94.80201 2.2975464 indoximod -54.62738 -47.372597 -7.2547822 ingenol -164.259 -167.43094 3.1719449 inophyllum A -127.4274 -133.49196 6.0645614 inophyllum B -129.8564 -133.49196 3.6355612 inositol -272.76639 -261.91925 -10.847137 myo-inositol -273.45129 -261.91925 -11.532037 inotilone -102.5833 -114.59414 12.010842 alpha-ionone -45.192081 -38.096573 -7.0955071 beta-ionone -48.917789 -44.764393 -4.153398 ipatasertib -42.93581 -41.441437 -1.494374 ipazine 0.43526 13.237203 -12.801943 ipconazole -0.63642001 4.3562756 -4.9926953 iprobenfos -157.2305 -172.75473 15.524226 iproclozide -39.303982 -56.344223 17.040243 iproniazid 5.4833798 -9.1555281 14.638908 ipronidazole 0.17484 9.8226738 -9.6478338 iprovalicarb -139.5547 -134.90855 -4.6461477 iprymidam 7.7691598 13.593618 -5.8244586 ipsdienol -19.943729 -20.314785 0.37105569 ipsenol -43.066231 -45.697208 2.6309788 IPSP -76.300217 -104.84844 28.548222 irdabisant -19.38031 -31.2631 11.88279 irofulven -65.682381 -78.555809 12.873428 cis-alpha-irone -49.089539 -41.498016 -7.5915246 trans-alpha-irone -48.610909 -41.498016 -7.1128945 beta-irone -53.841148 -50.230137 -3.6110139 gamma-irone -42.173481 -38.958874 -3.2146049 irosustat -171.61411 -148.28029 -23.333805 isamidofos -131.56509 -133.04578 1.4806745 isatin -36.422298 -35.210999 -1.2113007 isatoic anhydride -86.606941 -89.532082 2.9251411 isazophos -128.22681 -113.491 -14.735801 isethionic acid -172.0555 -183.22433 11.168836 isoamyl acetate -114.6176 -109.81968 -4.7979188 isoamyl benzoate -78.319511 -75.512764 -2.8067467 isoamyl formate -105.7183 -95.506714 -10.211586 isoascorbic acid -234.6524 -237.11209 2.459698 isobenzan -34.044338 -37.768944 3.7246051 isobornyl cyclohexanol -88.018402 -83.831085 -4.1873126 isobornyl methacrylate -88.15731 -87.322044 -0.83526719 isobornyl acetate -105.5144 -107.16681 1.6524063 isobutane -29.52677 -27.760555 -1.7662145 isobutavan -136.4303 -131.82851 -4.6017985 isobutyl acetate -108.9569 -104.26313 -4.6937709 isobutylamine -21.232981 -19.757179 -1.4758 isobutyl cyanoacrylate -43.942589 -47.962162 4.0195718 isobutyl formate -101.9669 -89.950165 -12.016739 isobutyl isobutyrate -117.4928 -111.89268 -5.6001143 isobutyl nitrite -23.49132 -25.894053 2.4027331 isobutylparaben -118.48 -116.24909 -2.230911 isobutyl propionate -113.0107 -106.33614 -6.6745667 isobutyl quinoline 23.679859 25.166281 -1.4864206 isobutyl 2-quinoline 23.679859 25.166281 -1.4864206 isobutyraldehyde -54.73735 -52.209663 -2.5276859 isobutyric acid -110.1827 -91.965286 -18.217413 isobutyronitrile 13.40383 10.855847 2.5479827 isocarbamid -97.31131 -94.144554 -3.166754 isocarboxazid 40.53743 23.871183 16.666246 isocitric acid -317.32889 -318.99533 1.6664453 isoconazole 29.452391 36.946674 -7.4942832 isocupressic acid -149.98779 -141.85312 -8.1346798 2-isocyanato-1-methoxy-4-met-32.269089 -27.245432 -5.0236578 isocyanic acid -15.28584 -12.502542 -2.7832971 isocyclemone E -78.196709 -71.879051 -6.3176594 isocyclocitral -52.453121 -54.391102 1.9379804 isocyclogeraniol -64.135811 -69.697617 5.5618043 isocytosine -14.307 -8.5631542 -5.7438455 isodesmosine -232.01469 -222.483 -9.5316916 isodurene -10.40426 0.67103547 -11.075295 isoeugenol -50.84251 -56.737991 5.8954802 isofenphos -185.14191 -193.10081 7.9589181 isofetamid -77.526062 -73.719414 -3.8066425 isoflavan 6.4700799 10.766172 -4.2960925 isoflavone -1.6952699 -4.1267395 2.4314697 isoflurane -309.80121 -310.56729 0.76609391 isoflurophate -273.54739 -251.18921 -22.358191 isoguanine 13.36892 21.528837 -8.1599159 isohexadecane -87.164574 -93.34948 6.1849132 isohumulone -198.6004 -198.57005 -0.030346267 isoindoline 24.17499 31.571024 -7.3960347 isoladol -67.330688 -62.032196 -5.298492 isoleucine -113.1431 -111.86889 -1.2742116 isoliquiritigenin -108.2173 -102.44996 -5.7673392 isolongifolene ketone -69.094467 -57.896793 -11.197676 isomaltol -86.742249 -90.447525 3.7052736 isomethadone 2.4181499 -5.5426979 7.9608479 isomethiozin 30.44171 11.448692 18.993017 alpha-isomethylionone -52.64106 -46.440891 -6.2001677 isoniazid 19.43001 14.208545 5.2214656 isoniazid methanesulfonate -96.348122 -105.1312 8.7830811 isonicotinamide -6.4067302 -5.0932579 -1.3134719 isonicotinic acid -57.739689 -57.550449 -0.1892409 isonipecotic acid -105.2702 -99.125587 -6.1446114 isonixin -5.8906202 -0.088419087 -5.8022008 isooctane -43.112621 -44.157787 1.0451674 izopamphos -340.37631 -340.37631 7.2759576E-12 isoparaffin, C10-13 -72.293854 -71.486504 -0.80734283 isopentenyl pyrophosphate -467.98129 -462.85672 -5.1245885 isophorone -53.435379 -54.219322 0.78394216 isophorone diamine -37.2878 -29.241755 -8.0460453 isophorone diisocyanate -60.084381 -54.193859 -5.8905196 isophthalic acid -154.9082 -154.76649 -0.14170849 isophytol -120.6334 -125.44175 4.8083477 isopiperitenol -39.410809 -42.404911 2.9941008 isoprene 22.661949 23.592737 -0.93078691 isoprocarb -68.825188 -65.008667 -3.8165207 isopropalin -23.310841 -17.198805 -6.1120358 isopropanol -63.86969 -62.050434 -1.8192562 isopropryl acetate -104.2002 -106.18745 1.9872454 isopropylamine -18.71508 -14.291436 -4.4236441 isopropylate -57.043671 -56.226139 -0.81752932 Isopropylcarboxymethylcystei-174.1729 -193.62514 19.452238 cis-4-(isopropyl)cyclohexane-88.024208 -85.004128 -3.0200822 5-Isopropyl-2,6-diethyl-2-me-95.550758 -97.274864 1.7241027 isopropyl ether -69.074631 -78.447662 9.3730354 N-Isopropylglutamine -149.291 -149.41853 0.12752689 isopropyl methoxy pyrazine -16.75165 -19.620939 2.8692901 isopropyl methyl-2-butyrate -118.4004 -119.10113 0.70072925 isopropyl nitrite -19.368361 -27.954582 8.5862217 6-isopropyl quinoline 28.89179 33.024887 -4.1330962 8-isopropyl quinoline 30.91757 29.683498 1.2340719 isoproterenol -123.8546 -122.59546 -1.2591445 isoprothiolane -147.6537 -152.30699 4.6532979 isoproturon -34.528412 -29.497328 -5.0310822 isopyrazam -63.698872 -80.058258 16.359385 isopyrimol 1.70711 2.2336566 -0.52654654 isoquinoline 47.21064 51.81498 -4.6043396 isorhamnetin -210.6201 -207.43234 -3.1877501 isosafrole -33.639488 -43.591972 9.9524822 isoserine -142.1026 -118.25179 -23.850811 isosorbide -112.5184 -94.395248 -18.123148 isosorbide dinitrate -68.404167 -72.896454 4.4922829 isosorbide-5-mononitrate -90.567169 -81.582603 -8.9845657 isostearic acid -187.4491 -188.39952 0.95042735 isothiazole 28.466709 34.440441 -5.973731 isothiazalinone -17.375759 -1.6518312 -15.723928 isothiazolinone compound -110.28 -131.79349 21.513489 isothioate -105.376 -108.54613 3.1701238 isothipendyl 63.149761 58.66777 4.4819903 isotianil 51.340012 40.124207 11.215803 isotretinoin -64.30056 -65.385452 1.08489 isouron -24.92728 -26.423384 1.496103 isovaledione -110.768 -117.58685 6.8188534 isovaleraldehyde -59.938301 -57.675407 -2.262892 isovaleramide -64.310387 -64.203629 -0.10676124 isovaleric acid -116.6729 -117.34486 0.671956 isovaleryl diethylamide -76.925331 -74.740585 -2.1847446 isovaline -107.4786 -89.427658 -18.050945 isovalthine -186.4612 -188.63121 2.1700099 isoxaben -76.36264 -82.816429 6.4537873 isoxachlortole -14.61896 -51.864861 37.245899 isoxadifen -11.53263 -19.026121 7.4934912 isoxadifen-ethyl -9.0175104 -16.827816 7.8103061 isoxaflutole -167.1053 -199.64883 32.543533 isoxapyrifop -58.674358 -67.200851 8.5264912 isoxathion -98.022598 -97.333122 -0.68947661 isoxazole 35.084202 34.71003 0.37417203 isoxazolidine -7.4380698 2.3063817 -9.7444515 isoxepac -108.7966 -103.84473 -4.9518719 isoxicam -66.256973 -67.082047 0.82507515 isoxsuprine -86.438583 -88.927032 2.4884489 ispronicline -19.09083 -20.008234 0.91740483 isradipine -30.139071 -71.607285 41.468212 ivacaftor -79.355972 -78.01741 -1.3385595 ivosidenib -110.3885 -118.61445 8.2259512 2,4-ivy carbaldehyde -48.88681 -48.925358 0.038546469 ixazomib -242.0023 -235.14676 -6.855547 jacinthaflor -62.02124 -59.940239 -2.081001 japanic acid -286.32309 -288.91531 2.5922158 japonilure -117.6851 -116.3921 -1.293 japothrins -61.3606 -62.684372 1.3237716 jasmin cyclopentanone -77.207069 -80.457321 3.2502537 jasmolin I -102.9944 -99.326614 -3.6677861 jasmolin II -174.8595 -171.23415 -3.6253529 jasmone (cis) -39.452839 -39.126869 -0.32597008 jasmone (trans) -39.867908 -39.126869 -0.74104005 jasmonic acid -146.2383 -139.89119 -6.3471127 jasmopyrane -163.0946 -157.58336 -5.5112481 Javanol -39.37455 -72.987701 33.613148 jervine -129.7701 -114.96146 -14.808642 jiahuangchongzong -33.52557 -40.992393 7.4668241 jiecaoxi -47.046421 -42.793373 -4.253047 JNJ-16241199 -19.49896 -11.674894 -7.8240662 JTE 7-31 -97.114563 -91.399033 -5.715528 JTE-907 -163.7484 -159.18544 -4.5629559 juglone -63.442711 -62.795265 -0.64744461 juvenile hormone I -122.2431 -154.48293 32.23983 juvenile hormone II -117.5421 -141.17834 23.636236 juvenile hormone III -112.895 -126.98048 14.085473 JWH-007 21.15616 24.118715 -2.9625554 JWH-018 30.1915 29.584459 0.6070407 JWH-019 24.75395 24.118715 0.63523465 JWH-073 35.49229 35.050201 0.44208679 JWH-098 -13.72805 -12.405494 -1.322556 JWH-133 -59.332378 -47.186283 -12.146097 JWH-164 -7.46804 -4.3880467 -3.0799932 JWH-193 9.9124098 13.780789 -3.8683794 JWH-198 -20.74605 -16.882833 -3.8632162 JWH-200 13.99569 19.246532 -5.250843 JWH-203 2.18292 -1.5227636 3.7056835 JWH-204 -10.25676 -6.9885073 -3.2682526 JWH-210 16.96701 15.706426 1.2605844 JWH-249 12.8027 13.386078 -0.58337766 JWH-250 -31.24132 -31.581074 0.33975306 JWH-251 -3.5506499 0.26707688 -3.8177269 JWH-398 24.22065 22.328875 1.8917751 K 253 126.3412 102.58136 23.759842 K 503 120.0766 98.336426 21.740171 K 666 83.320442 60.486324 22.834118 kaempferol -159.11259 -176.33363 17.221029 kainic aicd -169.27859 -160.40932 -8.8692789 karbutilate -107.2736 -105.05791 -2.2156866 karetazan -89.810539 -100.77345 10.962914 karsil -50.983871 -45.990562 -4.9933071 kayaphenon -37.16222 -31.004084 -6.1581359 kebuzone -41.434349 -47.843464 6.4091153 Kephalis -94.306252 -94.505035 0.1987882 kermesic acid -270.41559 -256.86725 -13.548344 ketamine -25.615141 -26.40431 0.7891711 ketanserin -113.638 -93.224365 -20.413635 ketazolam -34.644001 -46.478527 11.834528 kethoxal -179.65469 -177.56026 -2.0944457 ketobemidone -73.745888 -74.089783 0.34389165 alpha-ketoglutaric acid -219.9659 -209.20427 -10.761627 d-ketoleucine -139.4594 -136.31799 -3.1414032 4-Ketonorleucine -141.09911 -139.52357 -1.5755259 ketoquinaldic acid -77.41156 -70.503036 -6.9085217 ketorolac -68.233009 -59.874016 -8.3589945 ketospiradox -270.2659 -235.35797 -34.907925 ketotifen 29.82058 51.913189 -22.092609 kinetin 80.215797 68.459091 11.756709 kitasamycin -360.84109 -360.84109 -1.5006663E-11 KK-42 54.92271 61.933418 -7.0107098 KM-233 -53.47023 -44.986866 -8.4833622 knockbal -74.352142 -67.922707 -6.42943 kojic acid -131.4512 -139.75711 8.3059053 kopexil 217.0657 152.4136 64.652092 kresoxim-methyl -57.00095 -53.542831 -3.458117 kynurenic acid -83.775757 -83.460716 -0.31504184 kynurenine -103.2311 -100.61916 -2.6119459 kynurenine yellow -77.650719 -99.100677 21.449955 L-702019 30.742649 25.447197 5.2954526 labetalol -93.316277 -92.798416 -0.51786143 Labienoxime -4.6526399 -40.726288 36.073647 lacosamide -101.0298 -97.057632 -3.9721713 lactivicin -240.6862 -241.52586 0.8396638 lactofen -310.71951 -309.56161 -1.157892 p-lactophenetide -104.7047 -102.88647 -1.8182255 lactose -477.1033 -472.4032 -4.7000914 lactulose -478.54849 -472.4032 -6.1452913 laetisaric acid -166.08791 -170.64153 4.5536256 laminine -23.42135 -47.384617 23.963266 lamotrigine 68.55098 71.812813 -3.2618358 landipirdine -101.2225 -100.74372 -0.47877595 LANDRIN -76.899643 -62.456966 -14.442674 lanoconazole 130.81419 137.03496 -6.2207575 lanopepden -160.3437 -151.09959 -9.2441044 lansoprazole -142.24409 -145.93776 3.6936579 lanthionine -176.98129 -172.21898 -4.7623162 lapaquistat acetate -331.63919 -340.64343 9.0042429 lapatinib -45.811241 -58.158188 12.346947 lapyrium chloride -122.8353 -126.48122 3.6459143 laquinimod -170.7184 -158.72173 -11.996667 laromustine -166.27341 -169.25728 2.9838765 laropiprant -134.6747 -141.73222 7.0575204 larotrectinib -66.500908 -37.63131 -28.869602 laricitrin -253.8894 -246.39828 -7.4911122 lasalocid -398.21249 -398.23337 0.020881977 lasmiditan -146.0528 -143.88013 -2.1726751 latanoprost -239.09869 -231.61835 -7.4803596 latanoprostene bunod -261.7095 -246.79633 -14.913172 Lathyrus factor -109.8985 -113.10571 3.2072098 latrepiridine 44.45015 56.453426 -12.003277 lauramide MEA -147.03101 -155.36122 8.3302193 lauramide MIPA -153.4294 -154.25751 0.82811183 lauramine -65.255753 -63.483131 -1.7726184 lauramine DEA -157.0984 -136.56062 -20.537771 lauramine oxide -54.942242 -49.773548 -5.1686921 lauraminopropylamine -71.54805 -71.876991 0.32893783 laureth-10 -497.21619 -506.87399 9.6578016 laureth-12 -574.50708 -592.9809 18.473787 laureth-6 -342.81219 -343.37784 0.5656302 lauric acid -154.9982 -155.60506 0.60686368 lauroyl lysine -204.55791 -204.07597 -0.48193359 lauroyl sarcosine -190.8846 -191.65361 0.76900566 lauryl alcohol -110.9244 -119.92758 9.0031786 lauryldimethylamine -68.830139 -68.328537 -0.50160623 lauryl lactate -193.94991 -190.54417 -3.4057262 lauryl pyrrolidinone -110.7756 -108.07159 -2.7040088 lauryl sulfate DEA -333.31891 -348.38428 15.065385 lawsone -68.685493 -62.795265 -5.8902245 lazabemide -14.30786 -10.327576 -3.9802847 lecozotan 21.65064 12.693337 8.9573021 lefetamine 42.695629 37.106003 5.5896277 lenabasum -196.5354 -183.18286 -13.352536 lenacil -93.420471 -74.742668 -18.677803 lenalidomide -91.888 -69.47467 -22.413328 lenperone -123.6641 -122.64213 -1.0219733 lenvatinib -45.208221 -64.57785 19.369633 leptophos -51.700878 -62.122501 10.421622 lercanidipine -93.194908 -93.329727 0.1348189 lesinurad 52.64537 26.304613 26.340757 lesivirine 43.249699 38.269722 4.9799767 lesopitron 72.839394 64.556747 8.2826424 letrozole 193.01041 176.97491 16.035482 L-leucine -115.7698 -111.86889 -3.9009116 levalbuterol -134.8107 -130.25832 -4.5523849 levallorphan -24.16342 -10.547751 -13.615668 levamlodipine -151.7635 -157.68686 5.9233637 levetiracetam -96.857697 -80.791374 -16.066328 levobunolol -126.9945 -117.23555 -9.7589474 levodopa -158.65401 -153.08856 -5.565434 levofloxacin -158.5761 -154.28043 -4.2956786 levoglucosan -205.6382 -203.26367 -2.3745294 levoglucosenone -84.515793 -81.071953 -3.4438381 levomefolate calcium -198.42101 -159.10522 -39.315773 levomeproma 12.26154 21.699842 -9.438303 levomilnacipran -6.3748798 -15.190086 8.8152065 levonordefrin -113.1473 -111.66397 -1.4833325 levophenacylmorphan -46.26392 -36.41975 -9.8441706 levormeloxifene -51.13044 -45.42252 -5.7079206 levorphanol -44.084389 -29.142597 -14.941793 levosimendan 127.532 109.50111 18.030897 levosulpiride -126.6123 -118.16546 -8.4468451 levulinic acid -145.58659 -141.79396 -3.7926354 lexibulin -11.41751 -8.0984268 -3.3190827 lidocaine -40.063568 -40.23661 0.17304151 lifitegrast -174.7514 -176.13557 1.3841691 lilac aldehyde -22.6875 -18.312328 -4.3751707 lilial -47.424801 -45.641048 -1.7837511 lily pentanal -35.858212 -34.70956 -1.1486491 DL-limonene -2.8346701 -2.6492887 -0.18538146 D-limonene -2.75933 -2.6492887 -0.11004145 linalool -47.000629 -45.401886 -1.5987446 linalool oxide -68.724319 -95.783867 27.059551 linalyl acetate -84.08519 -89.538895 5.4537072 linalyl benzoate -47.993591 -55.141171 7.1475806 linalyl cinnamate -34.56884 -37.065563 2.4967217 linalyl formate -77.009827 -75.316734 -1.6930921 linalyl isobutyrate -92.216438 -96.986839 4.7703967 linamarin -230.5849 -245.16583 14.580935 linatine -206.57291 -220.78355 14.21066 lindane -51.915199 -48.85511 -3.0600915 lineatin -79.678513 -79.632484 -0.04602341 linezolid -174.29449 -165.70264 -8.591857 linolenic acid -106.9168 -110.32771 3.410907 linuron -29.46623 -27.956549 -1.5096807 epsilon-N-lipoyllysine -149.1841 -147.52885 -1.6552494 liquiritigenin -111.379 -113.97159 2.5925872 liranaftate 6.91676 0.98741788 5.9293423 lisdexamfetamine -35.924221 -34.063507 -1.8607135 lithium carbonate -179.6162 -110.5629 -69.053299 lithium citrate -206.16589 -233.86165 27.695745 litlure, component 1 -109.653 -107.59915 -2.0538449 litlure, component 2 -110.3281 -118.31658 7.9884815 lobelane 17.04113 19.618052 -2.5769219 lobelanidine -58.111671 -59.893192 1.7815224 lobelanine -35.75423 -41.657631 5.9034028 lobucavir -79.306641 -65.506317 -13.80032 lodenosine -71.817543 -73.455757 1.6382174 loflucarban 33.178059 30.932577 2.245482 lombricine -309.31921 -309.42169 0.10249258 lomefloxacin -170.2567 -162.79488 -7.4618254 lomustine -41.477489 -32.276566 -9.2009258 lonaprisan -338.3735 -323.34625 -15.027235 lonazolac 0.41558999 5.5458264 -5.1302366 lonidamine -8.5957203 -5.4937358 -3.1019843 looplure -126.4593 -122.6008 -3.8585012 lophine 104.3936 111.93408 -7.5404835 loracarbef -107.7224 -104.2258 -3.4965997 lorazepam -11.81773 -12.731636 0.91390616 lorcaserin 5.1009102 10.928863 -5.8279529 lornoxicam -56.195629 -60.949516 4.7538862 losmapimod -28.94529 -48.487045 19.541756 lotaustralin -232.83749 -250.63158 17.794079 loteprednol etabonate -274.5087 -273.70496 -0.80375713 lotilaner -327.74109 -317.21176 -10.529348 loxapine 37.847359 37.353016 0.49434325 loxoprofen -130.9854 -122.54663 -8.4387712 loxtidine -22.4179 -16.358818 -6.0590825 LS-80707 -146.9994 -135.81071 -11.188691 LS830556 -301.81329 -295.8425 -5.9707923 lubabegron 51.342091 25.075569 26.266521 lubazodone -102.4492 -91.896645 -10.552556 lubiprostone -373.42651 -367.42807 -5.998415 lufenuron -453.21899 -452.9848 -0.23420341 luliconazole 171.964 132.47867 39.485336 lumisterol -71.769333 -70.808868 -0.96046263 lunacalcipol -124.4726 -151.96613 27.493526 lupanine -54.96125 -45.738262 -9.2229872 lupeol -109.65 -112.38159 2.7315886 lupinine -70.22908 -64.190216 -6.0388646 lurasidone -54.862331 -47.305031 -7.557301 lusutrombopag -137.097 -132.22418 -4.8728213 lutein -17.2467 -20.111368 2.8646688 luteolin -177.37489 -176.33363 -1.0412703 LY-214352 -7.5757999 -7.4145818 -0.16121806 LY294002 -32.60788 -37.46986 4.8619785 LY-503,430 -118.5985 -119.85774 1.2592453 lycopene 80.348618 95.229393 -14.880776 lycopodine -56.512951 -45.496601 -11.016348 lycorine -107.6482 -94.217155 -13.431041 LYRAL® -111.8138 -110.54395 -1.2698455 Lyral, methyl anthranilate S-110.552 -114.6296 4.0776019 lysergide 7.7065401 19.161419 -11.454879 beta-Lysine 48.609531 58.589291 -9.9797611 lysopine -202.05119 -199.65953 -2.391664 lythidathion -103.3913 -120.29517 16.903872 macbal -70.535492 -56.991222 -13.544268 macitentan -36.424179 -24.312981 -12.111199 MADU -191.13699 -173.78809 -17.348915 mafenide -44.048809 -33.920837 -10.127971 magnesium carbonate -162.4409 -110.5629 -51.878002 magnesium chloride -61.78828 -81.340179 19.551897 magnesium fluoride -160.6804 -166.25189 5.5714984 magnesium peroxide 160.04111 160.04111 7.3612227E-12 magnesium sulfate -210.918 -210.918 1.412559E-11 Malachite green 98.666946 62.132656 36.534294 malathion -259.4509 -268.93091 9.4800196 maleic acid -161.502 -159.98587 -1.5161289 maleic anhydride -90.076233 -91.127762 1.0515305 maleic hydrazide -33.761791 -55.130962 21.369173 L-malic acid -231.0076 -228.93922 -2.0683706 malonamide -84.415771 -84.249474 -0.16629989 malondialdehyde -73.66008 -71.193031 -2.4670513 malonic acid -186.2504 -190.53192 4.2815247 malonoben 30.333281 9.7287817 20.604498 N-a-Malonyl-D-alanine -228.4285 -230.88113 2.4526346 N-a-Malonyl-D-methionine -227.519 -226.50244 -1.016565 N-a-Malonyl-D-tryptophan -182.1667 -181.24228 -0.92442167 maltitol -475.5816 -493.49185 17.910238 maltol -92.738647 -96.732857 3.9942052 malvidin -46.698551 -60.101902 13.403352 malvin -458.9046 -471.54834 12.643725 Man-8 -362.46439 -380.56778 18.103388 mandelic acid -108.1045 -105.4576 -2.6469059 manidipine -70.504677 -58.344543 -12.160136 D-mannitol -276.70111 -277.22577 0.52467662 mannitol hexanitrate -130.46359 -134.78813 4.3245363 mannomustine -205.0692 -212.06062 6.9914165 D-mannose -260.15439 -261.91925 1.764863 mannosulfan -552.83069 -545.72742 -7.1032672 manzanate -118.4106 -114.25336 -4.1572351 mapracorat -224.9342 -233.31316 8.3789549 maraviroc -117.2764 -94.271301 -23.005102 mardepodect 121.5816 120.26288 1.3187197 marizomib -151.7782 -166.08971 14.3115 masitinib 82.177383 93.198067 -11.020686 Massoia lactone -95.218178 -93.667252 -1.5509267 matairesinol -207.2878 -183.51993 -23.767864 matrine -67.296806 -61.137718 -6.1590919 mavacoxib -159.8873 -149.74333 -10.14397 mazidox -19.611561 -42.722298 23.110737 mazindol 32.217121 44.081821 -11.864701 mazipredone -114.5936 -115.42062 0.8270148 S-MBTU -4.0511098 2.8989108 -6.9500208 MCPA -112.7262 -110.64409 -2.0821087 MCPA-butyl -120.2518 -115.77721 -4.4745932 MCPA-ethyl -109.5171 -105.47405 -4.0430498 MCPA-isopropyl -115.0676 -115.87836 0.81076676 MCPA-methyl -104.8718 -99.492393 -5.379405 MCPB -125.7876 -124.76785 -1.0197496 MCPCA -36.309059 -32.96632 -3.3427417 MDA -53.149609 -50.895111 -2.2544997 MDA-19 -6.0797801 2.9851708 -9.0649509 MDE -59.613831 -61.826599 2.2127681 MDL 28574 -228.16859 -224.82014 -3.348454 MDMA -53.873421 -56.360855 2.4874341 MDPV -91.486839 -95.420486 3.9336431 MDV3100 -148.31599 -148.16425 -0.15175407 mebendazole -43.686569 -38.008644 -5.6779242 mebenil 7.2037201 9.8107071 -2.6069868 mebolazine -155.83569 -162.50456 6.6688652 mebroqualone 36.070499 32.239254 3.8312459 mecamylamine -21.061621 -20.736542 -0.32507917 mecarbam -222.0327 -210.00987 -12.022828 mecarphon -156.85471 -185.86914 29.014437 mechlorethamine -27.16576 -33.712784 6.5470233 mechlorethamine oxide -10.16179 -73.468407 63.306614 mecillinam -86.113243 -91.938187 5.824945 meclizine 64.089233 68.205322 -4.1160908 meclofenoxate -98.381027 -97.000633 -1.3803959 mecloqualone 21.24798 20.341068 0.90691245 mecloralurea -107.7943 -95.660164 -12.134135 mecoprop -118.5238 -120.96993 2.4461358 medifoxamine -20.716619 -27.825787 7.1091661 medlure -135.819 -129.90253 -5.9164786 mefenpyr-diethyl -112.215 -121.13387 8.9188719 mefexamide -95.7677 -102.11402 6.3463192 mefloquine hydrochloride -333.3067 -331.31845 -1.9882631 mefluidide -235.17191 -245.93163 10.759722 megatomoic acid -110.7506 -114.48867 3.7380712 meglutol -243.0451 -246.68478 3.6396787 melamine 24.8158 19.238443 5.5773573 melarsomine 78.591431 69.94651 8.6449232 melarsoprol 38.213631 33.088211 5.1254172 melatonin -46.498859 -45.183979 -1.3148818 meldonium 1.72255 -36.648819 38.371368 Meldrum's Acid -174.1539 -173.99464 -0.15925266 melengestrol -108.7244 -110.99927 2.2748647 melevodopa -151.52499 -141.57883 -9.9461803 melinamide -61.535969 -61.351139 -0.18483189 melon heptenal -57.383018 -54.15596 -3.2270591 meloxicam -52.141281 -50.112373 -2.0289063 melphalan -90.128029 -81.727173 -8.4008579 memantine -42.988411 -17.563591 -25.42482 MEMC -43.948078 -57.570965 13.622885 menazon -58.58316 -75.480782 16.897625 menbutone -101.8369 -101.01857 -0.8183282 menthofuran -35.75518 -39.084587 3.3294067 p-Menthane-3,8-diol -127.299 -124.75975 -2.5392501 p-menthan-7-ol -89.09478 -85.004128 -4.090652 menthol -92.431152 -85.004128 -7.4270225 l-menthone -78.828796 -74.991577 -3.8372202 menthoxypropanediol -170.60049 -170.03171 -0.56879479 menthyl acetate -132.6727 -126.99684 -5.6758614 menthyl anthranilate -93.967262 -98.417107 4.4498444 menthyl lactate -169.58971 -166.75246 -2.8372393 methyl levulinate -137.6734 -130.55145 -7.1219401 menthyl salicylate -139.6743 -133.64116 -6.0331335 menthyl valerate -143.4995 -141.13391 -2.3655965 mepazine 52.848621 57.33691 -4.4882903 meperfluthrin -247.1916 -257.6275 10.435895 meperidine -67.740677 -67.977631 0.23694852 mephedrone -28.18078 -24.223598 -3.9571819 mephenate -59.085468 -50.304665 -8.7808065 mephenoxalone -121.9006 -122.78298 0.88238281 mephentermine 4.6299701 3.208667 1.4213029 mephenytoin -57.606022 -59.588657 1.9826361 mephobarbital -94.298813 -94.242683 -0.056124773 mephosfolan -170.37379 -157.49086 -12.882944 mepindolol -61.991638 -70.444847 8.4532089 mepitiostane -104.0909 -117.59239 13.501493 meprobamate -187.60899 -185.17734 -2.4316609 mepronil -35.985889 -42.530182 6.5442924 meptazinol -39.334389 -49.640675 10.306283 Merbac 35 biocide -51.165581 -48.161289 -3.0042913 B-Mercaptolactatecysteine di-171.48151 -165.41527 -6.0662298 4-mercapto-3-methyl-2-butano-61.55312 -60.15517 -1.397948 3-mercaptopicolinic acid -50.013809 -50.758034 0.74422491 6-mercaptopurine 69.007729 69.437943 -0.43020934 6-mercaptopurine 82.944946 58.715984 24.228964 mericitabine -278.50089 -288.76596 10.265053 merimepodib -140.1438 -141.38857 1.2447616 merodesmosine -299.17511 -300.50162 1.3265163 merphos -56.426579 -60.88578 4.4591999 mertansine -305.91391 -335.15094 29.23704 mesabolone -159.783 -162.86136 3.0783534 mescaline -91.39032 -90.178925 -1.2113982 mesitene lactone -69.057487 -72.986885 3.9293914 mesitylene -4.4473701 6.1367793 -10.584149 mesna -229.5612 -228.40082 -1.1603788 mesosulfuron -274.98459 -266.0134 -8.9711943 mesosulfuron-methyl -266.97681 -254.8598 -12.116996 mesotrione -150.02251 -161.56929 11.546787 mesterolone -135.9964 -127.14854 -8.8478537 mesuagin -132.08459 -128.27502 -3.8095789 1-(3-chlorophenyl)piperazine16.384331 22.273626 -5.8892965 metaclazepam 39.106461 43.912979 -4.8065209 metaflumizone -244.6001 -226.41145 -18.188641 metalaxyl -134.9288 -140.03963 5.1108212 metaldehyde -179.2162 -193.33951 14.123306 metam 31.91243 29.954781 1.9576502 metamifop -79.602882 -78.80661 -0.79627109 metamitron 63.007339 54.327408 8.6799307 metampicillin -75.109253 -70.389206 -4.7200418 metam sodium -94.048622 -83.631508 -10.417109 metazachlor 22.58182 41.684479 -19.102659 metazocine -42.644119 -37.280704 -5.3634148 metazosulfuron -120.1405 -135.23325 15.092745 metazoxolon 38.564758 43.620808 -5.0560489 metconazole 5.9401398 15.287764 -9.3476229 metenolone enanthate -175.6373 -177.73582 2.0985277 metflurazon -118.8601 -118.89817 0.038069606 metformin 34.103439 34.088711 0.01472909 methabenzthiazuron 19.66987 36.513348 -16.843475 methacholine chloride -98.904633 -65.956863 -32.947762 methacrifos -231.2982 -236.60756 5.3093572 methacrylic acid -82.300819 -64.672585 -17.628237 methallatal -49.824451 -44.873165 -4.9512849 methallenestril -112.931 -109.29 -3.6409988 methalpropalin -138.5648 -130.13672 -8.4280748 methamphetamine 8.6441698 8.6744108 -0.030241057 metham sodium -94.034927 -95.212807 1.1778789 4,7-methano-1H-inden-6-ol, 3-35.180752 -48.025688 12.844939 methanolethanolamine -92.510979 -112.01012 19.499142 methanol-t-butanolamine -108.0633 -104.73417 -3.3291316 methaqualone 24.881861 19.120253 5.7616067 metharbital -135.448 -133.60576 -1.8422358 methasulfocarb -115.0423 -100.42172 -14.620582 methazolamide -35.92606 -34.845562 -1.0804983 methazole -60.124451 -61.086506 0.96205425 methcathinone -18.1373 -18.757854 0.62055409 methenamine 25.78702 39.241001 -13.45398 methetoin -57.994049 -57.32188 -0.67216951 methfuroxam -39.574501 -42.268272 2.6937723 methicillin sodium -165.88879 -160.50935 -5.3794422 methidathion -98.17379 -129.96129 31.787504 methiocarb -64.749634 -49.16317 -15.586458 DL-methionine -100.0744 -93.732079 -6.3423238 L-methionine -100.0484 -93.732079 -6.3163238 L-methionylglycine -136.578 -130.54742 -6.030571 methiotepa 70.443062 69.143867 1.2991925 methiquat chloride -22.85187 -1.011062 -21.840809 methisazone 64.587669 63.737629 0.85004067 methitural -71.834671 -68.091064 -3.7436047 methiuron 48.07291 41.294735 6.7781744 methometon -102.1976 -95.709167 -6.4884343 methomyl -27.96562 -23.673439 -4.2921805 methoprotryne -26.17732 -16.798353 -9.3789663 methoquin-butyl -50.845791 -50.432079 -0.41371056 methorphan -37.482929 -18.006752 -19.476179 2-methoxyaniline -14.3027 -10.098524 -4.2041759 3-methoxyaniline -16.85585 -15.577402 -1.2784483 4-methoxyaniline -16.1523 -15.577402 -0.5748983 4'-methoxy-alpha-pyrrolidino-58.87035 -55.005604 -3.8647449 4-methoxybutyrfentanyl -50.946739 -40.656036 -10.290705 methoxychlor -42.855469 -43.01474 0.15927073 18-methoxycoronaridine 4.3899498 -55.406078 59.796028 5-methoxy-N,N-diallyltryptam34.595409 31.251366 3.344044 5-methoxy-diisopropyltryptam-30.865749 -29.964071 -0.90167809 5-methoxy-dimethyltryptamine-6.6345201 -3.5311167 -3.1034031 4-methoxyglucobrassican -369.36121 -371.17804 1.8168468 1-methoxyhexane -74.434189 -73.683685 -0.7505064 1-Methoxy-2-hydroxypropane -98.666138 -97.042076 -1.624066 2-methoxy-3-isobutyl-pyrazin-22.998039 -25.086683 2.088644 4-(1-Methoxy-1-methylethyl)--59.765339 -75.163361 15.398018 2-(methoxymethyl)-5-nitrofur-50.523842 -64.217735 13.693896 3-Methoxy-5-methylphenol -69.325417 -64.381645 -4.9437761 2-methoxy-5-methylphenyl iso21.48575 24.475054 -2.9893029 1-methoxy-2-methyl-2-propano-104.8153 -102.50782 -2.307482 methoxymethyltrimethylsilane-86.730637 -107.22241 20.49177 5-methoxy-alpha-methyltrypta-7.5823002 -3.7167382 -3.865562 1-methoxynaphthalene 4.4154801 5.5404525 -1.1249723 1-methoxy-4-nitrobenzene -24.653811 -13.515997 -11.137813 4-methoxyphenethanol -65.546516 -75.169579 9.6230583 o-methoxyphenol -56.009029 -55.64727 -0.36175823 3-methoxyphenylalanine -116.0628 -112.26143 -3.8013682 B-(p-Methoxyphenyl)-alanine -109.1784 -102.1971 -6.9813018 p-methoxyphenylalanine -116.7321 -112.26143 -4.4706683 para-methoxyphenylpiperazine-15.66203 -8.6384764 -7.0235534 (1R,2S,5R)-N-(4-Methoxypheny-90.810333 -80.553444 -10.256885 1-(p-methoxyphenyl)-2-propan-61.274792 -53.46936 -7.805428 methoxypromazine 17.130329 26.419504 -9.2891741 2-methoxy-1-propanol -96.548271 -107.2718 10.72353 1-Methoxy-2-propanol acetate-137.2399 -141.17909 3.9391856 methsuximide -61.328442 -55.154652 -6.1737895 methyclothiazide -92.951042 -93.484077 0.53303486 N-methylacetanilide -18.082399 -10.308953 -7.7734466 alpha-methylacetylfentanyl -6.6237502 3.1723192 -9.7960691 methylal -87.426826 -81.346603 -6.0802259 N-Methylalanine -100.5671 -101.20956 0.64246398 methyl 4-aminobenzoate -60.83511 -58.539745 -2.295366 2-Methylaminoethylphosphonic-204.1579 -200.92107 -3.2368369 methylaminoheptane -40.105881 -41.620155 1.5142758 beta-Methylamino-L-alanine -93.200523 -92.934029 -0.26649511 4-methylaminorex -2.7185199 -2.7418716 0.02335164 2-methylaniline 13.19731 19.592766 -6.3954549 3-methylaniline 12.01218 14.113887 -2.1017072 4-methylaniline 12.0456 14.113887 -2.0682871 N-methylaniline 20.80463 25.071644 -4.2670131 methyl anthranilate -59.65387 -53.060867 -6.5930037 methyl apholate 94.74807 84.738113 10.009956 4'-Methyl-a-pyrrolidinopropi-30.02294 -25.314316 -4.7086239 w-N-Methylarginine 56.701908 91.607445 -34.905537 3-methylarsacetin -154.97569 -150.90041 -4.0752916 N-Methylasparagine -134.09 -135.32487 1.2348809 B-Methylaspartic acid -214.74229 -199.76096 -14.981345 N-methylbenzamide -14.57097 -7.8263664 -6.7446036 2-methylbenzeneethanol -37.40699 -45.478291 8.0712996 gamma-methylbenzenepentanol -48.70676 -58.701523 9.9947643 methyl benzoate -57.89056 -55.585365 -2.305196 alpha-methyl-1,3-benzodioxol-47.124668 -88.418495 41.293827 4-ethylbenzoic acid -79.935669 -77.047729 -2.8879421 methylbenzylpiperazine 20.270309 21.052813 -0.78250241 methyl-bis-thiocyanate 75.284958 77.477867 -2.1929033 B-Methyl-B-(methylene-cyclop-53.990009 -93.049652 39.059643 N-Methyl-B-methylleucine -116.3125 -120.74478 4.4322834 2-methyl-1,3-butanediol -110.0665 -112.73754 2.6710439 2-methyl-1-butanol -74.181351 -72.981918 -1.1994283 3-methyl-1-butanol -72.882317 -89.073364 16.191044 2-methylbutyl acetate -114.2145 -117.11893 2.9044333 5-methyl-3-butyltetrahydropy-161.38631 -155.92773 -5.4585667 methyl butyrate -103.8112 -100.6366 -3.1745925 2-methylbutyric acid -116.2179 -114.67868 -1.5392164 3-Methyf 22.21784 -10.964746 33.182587 methylcamphenoate -103.9437 -85.098228 -18.845469 methyl caprate -136.27541 -133.43108 -2.8443289 methyl caproate -114.6036 -111.56809 -3.0355046 methyl caprylate -125.433 -122.49958 -2.9334168 N-methylcarfentanil -101.9493 -94.929749 -7.0195537 methylchloroisothiazolinone -20.36837 -13.262846 -7.1055245 methyl cinnamate -45.251068 -37.509754 -7.7413149 methyl cyanoacrylate -29.026131 -33.727528 4.7013974 methylcyclohexane -36.823238 -28.851274 -7.9719663 4-methylcyclohexanemethanol -80.218758 -74.072639 -6.1461201 N-(2-Methylcyclohexyl)-2,3,4-245.3956 -264.06268 18.667089 methylcyclopentane -29.76601 -23.38553 -6.3804803 1-methylcyclopropene 57.38026 2.8524718 54.52779 S-Methylcysteine sulfoxide -119.978 -128.33331 8.3553171 2-methyldecanenitrile -23.87698 -27.40436 3.5273802 methyl-3,6-dichloro-o-anisat-102.5178 -101.38911 -1.1286825 2-methyl-4,5-dihydrofuran-3--29.97851 -26.571415 -3.4070957 methyl dihydrojasmonate -164.9501 -154.67262 -10.277477 methyl di-t-butyl hydroxyhyd-151.6389 -150.22084 -1.4180537 1-methyldithio-2-propanone -40.177689 -27.801617 -12.376073 3-methyldodecanonitrile -34.574879 -38.33585 3.7609682 methyldopa -162.58031 -141.57883 -21.00148 3-O-methyldopa -150.5332 -145.22134 -5.3118515 a-methyldopa -160.88651 -141.57883 -19.30768 methyldymron -1.6026599 -2.5668333 0.96417326 4,4'-methylenebis(2-chloroph-51.34893 -49.038502 -2.3104284 4,4'-methylenebis(2,6-di-ter-119.22 -121.46329 2.2432892 methylene bisphenyl diisocya19.68292 32.289932 -12.607012 methylene bis(thiocyanate) 75.256012 77.477867 -2.2218533 methylene blue (oxidized for228.7812 245.55089 -16.769695 B-(Methylene-cyclopropyl)-B--53.990009 -93.049652 39.059643 a-(Methylene-cyclopropyl) gl-43.925179 -76.65242 32.727238 methylenedioxybenzylpiperazi-40.547321 -38.516708 -2.030611 methylenedioxyethylamphetami-59.902962 -61.826599 1.9236381 methylenedioxypyrovalerone -63.953838 -62.917316 -1.0365237 4,4'-methylenediphenol -47.289879 -47.085899 -0.20398208 1,1'-methylenedi(thiosemicar110.7206 81.36924 29.351357 4-methyleneglutamic acid -164.4194 -150.98653 -13.43288 g-Methyleneglutamic acid -193.9825 -180.1396 -13.842901 g-Methyleneglutamine -113.2139 -103.22752 -9.9863787 3-methylenenorleucine -94.367508 -92.247536 -2.1199772 N-methylephedrine -29.548491 -36.546955 6.9984651 3,3'-(2-Methylethylene-1,2-d-176.2252 -173.92128 -2.3039126 methyl eugenol -37.08588 -37.202656 0.11677662 3-methylfentanyl -11.01463 -2.2934248 -8.7212048 beta-methylfentanyl -10.28068 -2.2934248 -7.9872551 5-methylfurfurylmercaptan -5.8687601 -14.541986 8.6732254 5-O-methylgenistein -125.20407 -130.86765 5.6635804 g-methyl-g-hydroxyglutamic a-214.33189 -246.58759 32.25568 N-methylglucamine -233.114 -234.93253 1.8185228 g-methylglutamic acid -218.29829 -198.65613 -19.64217 N-methylglycine -95.731583 -98.409996 2.6784124 N-Methyl-g-methyl-alloisoleu-118.4915 -120.74478 2.2532835 2-methyl-2-heptanol -92.054138 -89.37915 -2.6749864 3-methyl-3-heptanol -89.865929 -89.37915 -0.48677644 6-methyl-2-heptanol -90.793922 -89.37915 -1.4147664 5-methyl-3-heptanone oxime -30.50429 -66.069267 35.564976 2-methyl-2-heptene -28.00108 -24.241108 -3.7599716 6-Methyl-5-hepten-2-one -56.0131 -48.690216 -7.3228831 methylhexanamine -36.51218 -36.154411 -0.35776818 2-methylhexane -45.145969 -44.157787 -0.9881826 3-methylhexane -44.383438 -44.157787 -0.22565259 methyl hexanoate -114.5597 -111.56809 -2.9916046 2-methyl-hexanoic acid -126.4161 -125.61017 -0.80592853 2-methyl-2-hexanol -86.519348 -83.913406 -2.6059403 3-methyl-3-hexanol -84.466599 -83.913406 -0.55319041 5-methyl-2-hexanol -84.559547 -83.913406 -0.6461404 2-methyl-3-hexanone -71.857841 -71.812469 -0.045366824 5-methyl-2-hexanone -73.621178 -68.606895 -5.0142841 1-Methylhistidine -65.486938 -55.40834 -10.0786 1-Methyl-L-histidine -64.56855 -55.40834 -9.1602097 1-methyl hydantoin -81.39595 -80.115952 -1.2800007 5-methyl hydantoin -83.943466 -79.051292 -4.8921771 1-methylimidazole 29.89864 40.451069 -10.552428 2-methylimidazole 21.30846 31.349022 -10.040563 4-methylimidazole 21.975651 34.165737 -12.190086 1-methylindole 41.314861 47.697124 -6.382266 2-methylindole 32.21727 24.871519 7.3457513 3-methylindole 33.304062 33.973564 -0.6695047 5-methylindole 33.464771 40.258896 -6.7941265 7-methylindole 33.589142 40.258896 -6.6697564 methylionone -48.05312 -43.562317 -4.4908032 methyl isoamyl ketone -73.65699 -68.606895 -5.0500941 methyl isobutyl ketone -67.902527 -63.141151 -4.7613778 methyl isobutyrate -102.8611 -97.43103 -5.4300699 N-Methylisoleucine -114.9368 -115.27904 0.34223962 1-methyl-4-isopropylcyclohex-89.423088 -85.004128 -4.418962 3-methylisoquinoline 38.048012 41.799007 -3.7509964 N-methylisothiazolone -17.69105 -2.5769026 -15.114147 beta-Methyllanthionine -180.09891 -177.37337 -2.7255356 methyl laurate -147.09419 -144.36256 -2.7316408 S-Methyl-L-cysteine -93.377251 -88.577698 -4.7995548 alpha-methylleucine -117.4273 -100.35915 -17.068157 N-Methylleucine -113.2367 -115.27904 2.0423396 N-Methyl-D-leucine -112.3241 -115.27904 2.9549396 epsilon-N-Methyllysine 47.741791 28.921768 18.820023 methyl methacrylate -73.985893 -70.138329 -3.847563 methylmethaqualone 8.7343798 13.65451 -4.9201293 S-Methylmethionine -88.55011 -106.38403 17.833923 1-methyl-3-(4-methylpent-3-e-53.48838 -50.871655 -2.6167269 1-Methyl-4-(4-methyl-3-pente-53.10149 -50.871655 -2.2298367 N-Methyl-O-methylserine -134.35361 -133.87344 -0.48015207 methyl myristate -157.953 -155.29405 -2.658953 1-methylnaphthalene 32.127781 37.783443 -5.6556644 2-methyl-1,5-naphthyridine 45.68647 45.579075 0.10739582 methyl N-methylanthranilate -53.4007 -55.599434 2.1987357 methyl 2-nonenoate -104.4913 -98.735809 -5.7554903 3-methyl-2-nonenoic acid -124.2934 -120.55306 -3.7403357 2-methyloctanenitrile -13.05178 -16.472872 3.4210923 methyl octanoate -125.4089 -122.49958 -2.9093168 2-methyloctanoic acid -137.39 -136.54166 -0.84834063 N-methylolacrylamide -66.069687 -61.402416 -4.6672721 methylone -77.067123 -83.398277 6.3311572 Methyl Orange -134.8826 -131.11079 -3.7718112 3-(3-methyl-1,2,4-oxadiazole35.079208 45.197834 -10.118624 4-methyl-1-oxaspiro[5.5]unde-55.390652 -53.571514 -1.8191373 methyl paraben -103.6149 -101.87824 -1.7366579 methyl parathion -138.8737 -139.52611 0.6524018 2-methylpentane -39.669861 -38.692043 -0.97781652 3-methylpentane -38.939281 -38.692043 -0.24723653 2-methyl-1,3-pentanediol -115.9979 -118.20329 2.2053878 2-methyl-2,4-pentanediol -120.3311 -118.20329 -2.1278121 2-methyl-1-pentanol -79.727158 -78.447662 -1.2794943 2-methyl-2-pentanol -81.096687 -78.447662 -2.6490242 2-methyl-3-pentanol -78.960327 -78.447662 -0.51266432 3-methyl-2-pentanol -77.056923 -78.447662 1.3907456 3-methyl-3-pentanol -78.8367 -78.447662 -0.38903433 4-methyl-1-pentanol -78.276817 -93.48111 15.204289 4-methyl-2-pentanol -79.381973 -78.447662 -0.93430436 4-(4-Methyl-3-pentenyl)cyclo-46.132702 -45.40591 -0.72679079 methylphenidate -68.99012 -62.086781 -6.9033384 3-methylphenol -30.98254 -29.224611 -1.7579292 (4-Methylphenoxy)acetaldehyd-53.121979 -46.775116 -6.3468623 methyl phenoxyacetate -90.635117 -89.73632 -0.89880294 methyl phenylacetate -61.916168 -61.273529 -0.64264143 3-Methyl-4-phenylbutan-2-ol -42.95063 -44.550331 1.5997007 N-Methylphenylglycine -67.15728 -64.984474 -2.1728072 3-methyl-5-phenylhydantoin -49.997131 -42.161083 -7.8360472 2-((4-Methylphenyl)methylene-20.73587 -30.334536 9.5986652 3-Methyl-5-phenylpentane-1-n32.084068 28.355951 3.7281194 2-Methyl-4-phenyl-1-pentanol-48.392399 -50.016075 1.6236746 methyl phenyl sulfone -39.344219 -50.238953 10.894733 methyl phenyl sulfoxide -1.80448 -10.483332 8.6788511 N-Methylpicolinic acid 102.5098 103.34015 -0.83034998 1-methylpiperidine -20.583851 -15.382154 -5.2016959 2-methylpropane -29.522739 -27.760555 -1.7621844 (3Z)-1-[(2-methyl-2-propenyl-35.403149 -32.758728 -2.6444228 methyl propionate -98.350227 -91.965286 -6.3849435 2-(2-Methylpropoxy)naphthale-12.35009 -6.9541588 -5.3959312 N,N'-bis(1-methylpropyl)-1,4-16.48624 -12.840545 -3.6456957 2-(1-methylpropyl)cyclohexan-77.410744 -74.991577 -2.4191601 methyl propyl ether -58.23674 -57.286453 -0.95028824 2-Methyl-4-propyl-1,3-oxathi-56.033272 -57.029709 0.99643767 4-Methyl-2-propyl-1,3-oxathi-55.47477 -57.029709 1.5549377 1-methylpyrazole 47.560379 46.233185 1.3271961 2-methylpyridine 21.17388 21.08383 0.090051003 4-methylpyridine 20.796631 25.634058 -4.8374286 N-methylpyrrole 25.872959 39.049397 -13.176436 N-methyl pyrrolidinone -51.558559 -46.665436 -4.8931231 2-methylresoricinol -73.686089 -68.980232 -4.7058568 methyl salicylate -105.862 -98.609612 -7.2523856 methylsamidorphan 25.025869 -7.741684 32.767555 B-Methylselenoalanine -114.2289 -100.9374 -13.291499 D-a-Methylserine -145.23309 -123.71753 -21.515568 alpha-methylstyrene 31.47138 33.429482 -1.9581028 N-methyltaurine -128.84061 -121.1986 -7.6420026 17-methyltestosterone -110.8699 -109.85931 -1.0105958 2-Methyltetrahydrofuran-3-th-79.46373 -76.635796 -2.8279316 3-Methyl-1,4-thiazane-5-carb-70.612648 -78.1651 7.5524526 4-methyl-5-thiazoleethanol -19.64736 -27.198488 7.5511274 methyl thiobutyrate -52.89637 -48.365597 -4.5307713 3-methylthiofentanyl 1.16126 9.6018085 -8.4405479 5-Methylthionorvaline -105.3868 -98.886459 -6.5003428 1-(Methylthio)octan-3-one -73.675194 -72.188698 -1.4864905 N-Methylthreonine -141.40109 -144.10318 2.7020738 methyltriacetoxysilane -391.84329 -393.04684 1.203552 methyl 2,5,10-trimehtyl-2,5,-42.362511 -62.03828 19.67577 2-methyl-3-{(1,7,7-trimethyl-112.3211 -117.89399 5.5728908 3-methyl-4-(2,6,6-trimethyl--53.231602 -38.096573 -15.135027 2-methyl-4-(2,2,3-trimethyl--53.811089 -54.217361 0.40627086 alpha-methyltryptamine 29.91189 31.045452 -1.1335624 N-methyltryptamine 33.458611 31.045452 2.4131575 N-Methyltryptophan -53.957649 -52.755234 -1.2024153 N-methyltyramine -30.52865 -32.152721 1.6240731 methyl D-tyrosinate -106.1646 -101.8232 -4.3414021 a-methyl-m-tyrosine -119.3695 -101.8232 -17.546303 N-Methyltyrosine -116.3266 -116.7431 0.41649488 O-Methyltyrosine -107.8259 -102.1971 -5.6288018 2-methylundecanal -97.250999 -95.935616 -1.3153843 N-Methylvaline -108.4089 -109.81329 1.4043957 2-methyl-5-vinylpyrazine 45.788609 45.851604 -0.062993631 methyprylon -99.017853 -97.378609 -1.6392412 metipranolol -173.705 -167.72527 -5.9797406 metizoline 49.236832 64.807251 -15.570419 metobromuron -6.0146899 -11.813433 5.7987428 metochalcone -81.871918 -74.073074 -7.7988482 metoclopramide -73.379242 -72.671478 -0.70776474 metofluthrin -247.90401 -251.60895 3.7049491 metofoline -43.634258 -39.686703 -3.9475584 metolachlor -83.627182 -71.239769 -12.387412 metolcarb -61.576599 -51.525478 -10.051122 metominostrobin 0.04549 1.4925442 -1.4470541 metopimazine -50.52306 -36.707863 -13.815195 metopon -89.547249 -83.587837 -5.9594154 metoprolol -119.7382 -117.07968 -2.6585217 metosulam -35.64249 -46.943012 11.300522 metoxadiazone -79.557472 -100.09833 20.540857 metoxuron -56.230011 -52.50206 -3.7279515 metrafenone -129.04871 -134.29063 5.2419314 metribuzin 26.78178 22.274868 4.5069113 metronidazole -30.36849 -39.500648 9.1321573 metsulfovax 19.515129 29.248962 -9.7338333 metsulfuron-methyl -154.41341 -159.61032 5.1969256 meturedepa -128.7859 -118.85572 -9.9301815 metyrapone 21.711611 18.801943 2.9096665 mevaldic acid -242.1282 -246.68478 4.5565786 mevalonic acid -200.40379 -217.35529 16.951488 mevastatin -227.01311 -211.03789 -15.975219 mevinphos -304.44989 -299.79337 -4.6565199 mexacarbate -69.407631 -59.919334 -9.4882956 mexazolam -24.04735 -23.628845 -0.41850454 mexilitene hydrochloride -51.170792 -45.168797 -6.0019917 MGK Repellent 11 -40.147629 -37.064751 -3.0828786 mibampator -122.3573 -111.74582 -10.611485 miconazole 26.301531 36.946674 -10.645144 midazolam 49.710361 67.841743 -18.131386 midomafetamine -54.34201 -56.360855 2.0188441 migalastat -183.72031 -174.40465 -9.3156567 miglitol -227.5471 -238.0092 10.462098 miglustat -200.7466 -196.26762 -4.478981 milacemide -64.148918 -67.131744 2.982821 milnacipran -6.1777802 -15.190086 9.0123062 milneb 80.067596 79.287308 0.78029025 miltefosine -262.8934 -252.61589 -10.277512 milveterol -104.086 -89.492844 -14.593154 mimosine -94.206673 -98.229897 4.0232267 minaline -66.681549 -51.491646 -15.189903 minaprine 29.96369 36.89032 -6.9266286 mineral oil -104.9457 -104.28097 -0.66472912 minoxidil 24.765659 107.05114 -82.285477 miokinine 59.29554 47.398846 11.896694 mirabegron 2.2315099 -13.816298 16.04781 mirex 12.88465 13.092833 -0.20818298 mirfentanil 25.58935 21.899681 3.6896694 miroprofen -19.372999 -13.026169 -6.3468308 misoprostol -266.69391 -255.696 -10.997896 mitiglinide -120.9823 -118.85147 -2.1308324 mitoguazone 104.5977 115.1319 -10.534199 mitolactol -180.4666 -182.40802 1.9414185 mitotane 65.637093 23.054396 42.582695 mitragynine -116.4028 -120.22437 3.8215718 mitratapide 21.14529 28.256611 -7.111321 mizoribine -221.92529 -193.08031 -28.844986 MKC-442 -103.0696 -105.44646 2.3768651 MNAF -38.19783 -40.999866 2.8020356 mocetinostat 84.09166 88.946327 -4.8546677 moclobemide -60.293968 -57.131004 -3.1629663 mofegiline -57.408951 -72.434242 15.02529 mofezolac -83.993683 -77.382629 -6.6110497 molinate -52.491501 -51.071758 -1.4197402 molindone -80.018402 -67.19928 -12.819121 momelotinib 51.384029 50.994007 0.39002332 MON 8000 1256.817 1256.817 6.2527761E-11 monalide -49.463989 -47.211376 -2.2526128 monisouron -22.11697 -20.95764 -1.1593308 monocrotophos -260.9014 -251.30432 -9.5970726 monolaurin -234.9995 -233.50537 -1.4941267 monolinuron -24.472429 -23.71162 -0.76081055 monopotassium phosphate -351.63849 -329.53137 -22.107141 monosodium D-glucoheptonate -472.8978 -458.73456 -14.163239 monosodium glutamate -241.15469 -241.15469 3.9506176E-12 monosodium phosphate -360.867 -335.87695 -24.990044 monuron -21.590429 -17.345026 -4.2454042 moquizone -43.132938 -43.412197 0.27925843 morantel 47.864319 66.811562 -18.947241 morclofone -132.4735 -134.86597 2.3924699 morin -213.30721 -218.56819 5.2609954 morindone -140.58521 -124.29318 -16.292019 moronic acid -177.9852 -173.38425 -4.600955 moroxydine -1.41264 5.8950272 -7.3076673 morphazinamide -32.25021 -31.176283 -1.0739279 morphenol 10.51218 -9.584734 20.096914 morpheridine -105.7596 -104.56517 -1.1944315 morphinan 2.3312299 22.221184 -19.889954 morpholine -44.14127 -37.019375 -7.1218944 7-morpholinomethyltheophylli-82.426308 -70.137001 -12.28931 morphothebaine -80.792587 -67.579689 -13.212898 morphothion -165.2507 -174.02037 8.7696724 morquizone -42.456928 -43.412197 0.95526844 morzid 18.87289 40.269428 -21.396538 moss naphthaleneol -73.080582 -79.180603 6.1000233 motesanib 39.39624 45.272308 -5.8760691 motolimod -28.929741 -33.826664 4.8969231 motretinide -37.526649 -25.14889 -12.377761 moveltipril -232.78481 -220.00394 -12.780858 moxastine 8.8269701 1.1344738 7.6924963 moxisylyte -121.0859 -117.61442 -3.4714806 moxonidine 2.91993 10.711844 -7.7919145 MPTP 30.880461 28.355951 2.5245094 MSMA -139.67979 -150.36807 10.688272 mubritinib -74.683197 -53.428837 -21.254362 mucochloric acid -113.2422 -115.4036 2.1614032 mucochloric anhydride -165.19991 -185.15401 19.954103 muconic acid -152.2455 -144.89342 -7.3520813 muguet butanal -15.5036 -29.973627 14.470027 alpha-multistriatin -105.5768 -105.85978 0.28297991 muramic acid -305.81119 -312.00989 6.1986809 murexine 117.3394 68.651985 48.687412 muscarine 56.128078 26.962395 29.165686 muscazone -143.47391 -149.03259 5.5586963 muscimol -10.24144 -9.9719687 -0.26947182 muscone -109.2234 -113.08001 3.8566091 mustard gas -23.51363 -24.046392 0.53276151 muzolimine 5.0296302 -0.79491287 5.824543 Myacide SP -32.2281 -31.177214 -1.0508856 mycaminose -179.92239 -185.33614 5.4137311 mycarose -190.6962 -190.6962 -1.4068746E-11 mycelianamide -82.218399 -127.45985 45.241451 mycenyl acetate -73.439247 -71.69429 -1.7449613 myclobutanil 90.771477 82.31369 8.4577885 myclozolin -132.17799 -140.06012 7.8821244 mycobacidin -145.1013 -143.58249 -1.5188158 mycophenolate mofetil -259.10901 -238.80885 -20.30015 mycophenolic acid -235.7036 -221.06456 -14.639033 mycosamine -183.3649 -174.40465 -8.9602566 myrac aldehyde -46.14909 -45.40591 -0.74318075 myraldyl acetate -100.4355 -98.004227 -2.4312758 myrcene 19.55142 19.440836 0.1105835 myrcenol -44.237041 -45.697208 1.4601687 myrecetin -258.80069 -254.2655 -4.5351954 myricetin -152.3607 -254.2655 101.90481 myristic acid -165.9249 -166.53654 0.61165154 myristicin -62.837681 -66.291206 3.4535244 myristyl alcohol -121.7625 -128.74307 6.9805684 myristyl dimethyl amine oxid-65.857147 -68.438911 2.5817606 myristyl lactate -204.93961 -201.65727 -3.2823215 myrophine -30.650431 -49.631912 18.981482 myrtecaine -42.908371 -42.157623 -0.75074774 mytatrienediol -57.044521 -43.672768 -13.371753 myxin 7.6147399 -65.393204 73.007942 nabam -180.8251 -220.81407 39.988972 nabilone -162.1545 -154.4158 -7.7386904 nabumetone -50.204659 -37.430244 -12.774416 nacubactam -190.38989 -222.60767 32.217762 NAD -589.97449 -603.95599 13.98151 nadifloxacin -187.3172 -169.74194 -17.575258 nadolol -174.59891 -166.30484 -8.2940531 naftifine 81.470551 80.503731 0.96681857 naled -239.658 -239.90047 0.24246143 nalidixic acid -93.635162 -92.573761 -1.0613997 naloxegol -376.76999 -339.22159 -37.548401 naloxone -102.2901 -100.96406 -1.3260387 naltrexone -95.506508 -120.64963 25.143114 naluzotan -93.294357 -88.590508 -4.7038546 naminidil 93.967842 86.064087 7.9037557 nandrolone -106.7803 -95.164734 -11.615566 naphthalene 40.69873 43.249187 -2.5504584 naphthaleneacetamide -0.59605002 -1.211332 0.615282 1-naphthaleneacetic acid -54.532249 -53.562874 -0.96937537 2-naphthaleneacetic acid -54.733318 -51.011169 -3.7221487 1-naphthalen-2-ylethanol -10.54084 -7.0430794 -3.4977608 naphthenic acid -133.88029 -129.36707 -4.513238 1-naphthol -2.9577401 0.61978066 -3.5775206 2-naphthol -4.5075898 -2.6488473 -1.8587427 Naphthol Yellow S -366.79099 -342.23749 -24.553509 2-naphthoxyacetic acid -79.553284 -81.235977 1.6826985 1-naphthylamine 39.676559 45.773685 -6.0971265 2-naphthylamine 38.561779 40.294807 -1.7330284 1-(naphthyl)ethan-1-one -0.21876 8.2634344 -8.4821939 beta-naphthyl methyl ether 3.11832 8.4869976 -5.3686781 naphyrone -11.60117 -9.6700401 -1.9311295 naproanilide -3.2402999 -7.1106758 3.8703759 napropamide -43.974499 -49.16243 5.1879282 naproxcinod -122.5113 -106.08076 -16.430544 naproxen -95.428429 -88.572937 -6.8554969 naproxen etemesil -153.4628 -150.6179 -2.8448901 naptalam -51.772251 -55.787819 4.0155683 naphthoquinone -22.77618 -20.165857 -2.6103225 (2-napthyloxy)acetic acid -80.760948 -79.079117 -1.6818326 naratriptan -48.989498 -34.055286 -14.934215 narcobarbital -106.6197 -121.57748 14.957782 naringenin -160.4792 -156.601 -3.8782048 narlaprevir -272.51419 -327.20959 54.695381 naronapride -199.2643 -237.29858 38.03429 nateglinide -146.0759 -135.75134 -10.324553 Natural Brown 1 -173.63651 -173.065 -0.57149827 navarixin -95.814232 -112.79675 16.982512 naveglitazar -160.14259 -168.25346 8.1108675 navoximod -85.908401 -71.80806 -14.100344 naxifylline -62.349091 -67.576744 5.2276535 NC-324 -148.2766 -159.76288 11.486278 NC-9634 -21.44636 -11.796969 -9.6493912 2,6-dimethyl-4-heptylphenol -62.650791 -72.950562 10.299772 nealbarbital -123.0278 -128.93529 5.9074821 nebivolol -217.7076 -211.81203 -5.8955684 nebracetam -22.077311 -16.979185 -5.098125 neburon -43.48278 -40.997841 -2.4849381 necrosulfonamide -26.407431 -17.286556 -9.1208735 nefiracetam -75.077438 -66.359879 -8.7175636 nefopam 17.723209 7.8380604 9.88515 nelotanserin 43.684021 -55.848248 99.532265 nemifitide -198.10851 -176.39714 -21.711367 nemiralisib 99.219551 81.838074 17.381477 nemonapride -38.722771 -29.79648 -8.9262896 nemorosone -108.36994 -110.32825 1.9583074 neoflavan 8.4877996 10.766172 -2.2783725 neoflavone -11.64106 -17.222347 5.5812874 neoglucobrassicin -266.8623 -247.80565 -19.056656 neostigmine bromide -46.980751 26.650192 -73.630943 nepetalactone -92.369652 -80.519577 -11.850076 neral -41.71883 -36.476341 -5.2424898 neratinib 41.295811 46.641544 -5.3457336 neridronate -419.03839 -401.23239 -17.806009 nerol -35.303009 -48.048698 12.745689 nerolidol -49.834599 -49.585239 -0.24935938 nerone -70.27533 -70.78833 0.51300228 neryl acetate -95.994728 -88.893036 -7.1016912 neryl formate -84.351341 -74.58007 -9.7712688 nesbuvir -134.1657 -144.19406 10.028366 nesterone -147.4109 -141.26021 -6.1506867 N,N'-ethylene distearylamide-263.66821 -266.83215 3.1639512 netobimin -175.1944 -146.40598 -28.788431 netupitant -284.35049 -272.88342 -11.467068 nevanimibe -31.08124 -39.807476 8.7262344 nicametate -61.75584 -61.251789 -0.50405228 nicarbazin -30.78994 -27.990942 -2.7989976 niclosamide -50.732491 -37.130634 -13.601855 nicosulfuron -141.72569 -139.83372 -1.8919811 nicotianamine -265.59171 -276.21814 10.62645 nicotianine 7.2318101 -9.4339161 16.665726 nicotinamide -7.1816802 -5.0932579 -2.0884218 nicotine 20.597321 27.080973 -6.4836516 nicotinic acid [niacin] -58.85807 -57.550449 -1.3076209 nidroxyzone -48.257832 -67.922653 19.664825 nifedipine -125.7327 -123.30956 -2.4231398 nifenazone 21.62229 10.166689 11.455601 nifluridide -369.11539 -389.09372 19.978308 nifuradene -2.6436501 -2.2538402 -0.38980985 nifuraldezone -38.987541 -36.372791 -2.6147473 nifuratel -49.86898 -41.18824 -8.6807404 nifurfoline -79.1436 -75.582657 -3.5609424 nifuroxazide -24.81496 -35.305759 10.4908 nifuroxime -1.81855 -12.985507 11.166957 nifurpirinol -10.19081 -21.677607 11.486797 nifurprazine 56.64344 56.64344 -1.0658141E-12 nifurtimox -33.643291 -43.744225 10.100933 nifurtoinol -87.864098 -80.905243 -6.9588532 nifurzide 44.95052 34.728008 10.22251 nihydrazone -12.97488 -24.90745 11.93257 nikethamide -19.647551 -15.657807 -3.989743 nilotinib -49.00182 -33.427692 -15.574129 nilutamide -214.46581 -208.51456 -5.9512372 nimorazole -17.04969 -10.367634 -6.682056 nimustine 6.5208802 9.9121437 -3.3912635 nintedanib -54.256001 -49.275928 -4.9800715 nipecotic acid -103.8566 -99.125587 -4.7310114 niperotidine -43.540668 -93.609383 50.06871 nipyraclofen -100.8443 -138.53436 37.690063 niraparib 47.744869 51.336071 -3.5912004 niridazole 3.9551301 6.5176744 -2.5625443 nirogacestat -118.8575 -106.69072 -12.166779 nitazoxanide -49.119518 -48.835751 -0.28377116 nitenpyram 37.747131 21.596876 16.150253 nithiazide 0.27715001 -8.1590815 8.4362316 nithiazine 12.35168 -45.103313 57.454994 nitisinone -242.0484 -241.60364 -0.44476742 nitracrine 59.643219 54.659084 4.9841366 nitralin -63.015121 -70.128464 7.1133404 nitramine 27.18947 -36.495956 63.685425 nitrapyrin 5.3010998 8.7131414 -3.4120419 nitrazepam 27.56979 29.721746 -2.1519568 nitrefazole 35.03841 49.702263 -14.663854 nitrendipine -136.631 -127.85675 -8.7742519 nitrilacarb -14.20184 -19.435398 5.2335591 2-nitroaniline 12.86367 -3.4886563 16.352325 3-nitroaniline 37.73674 18.686655 19.050085 4-nitroaniline 10.72138 18.686655 -7.9652758 nitrobenzene 14.55748 21.641035 -7.0835557 2-nitrobenzoic acid -69.040154 -68.352875 -0.68727565 3-nitrobenzoic acid -73.438362 -67.009216 -6.4291444 4-nitrobenzoic acid -72.771561 -67.009216 -5.7623444 2-nitrobenzonitrile 56.656288 53.448036 3.2082539 1-nitrobutane -31.60421 -31.542288 -0.061921358 1-nitro-1-butene -9.0091 -68.655396 59.646297 nitrocyclopentane -27.38623 -74.12114 46.734909 nitrodan 69.870796 62.660713 7.2100859 nitrofen 1.5527 9.4510746 -7.898375 nitrofurantoin -43.69268 -41.576557 -2.1161225 nitrofurazone -2.4856 -15.423498 12.937898 nitroglycerine -74.656693 -69.997208 -4.6594796 nitroguanidine 26.8202 -37.028679 63.848877 1-nitrohexane -42.45826 -42.473778 0.015516543 nitromersol 70.181038 -11.774337 81.955376 nitromide -26.08581 -15.445 -10.64081 nitrooxypropanol -79.629883 -96.043457 16.413578 1-nitropentane -37.00119 -37.008034 0.0068425927 2-nitrophenol -33.21442 -49.037403 15.822984 3-nitrophenol -29.87723 -24.651842 -5.2253876 4-nitrophenol -31.673031 -24.651842 -7.0211878 2-nitro-p-phenylenediamine 11.63011 -6.4430366 18.073147 5'-nitro-2'-propoxyacetanild-73.79882 -68.314751 -5.4840717 4-nitro-1-propoxysulfinylmet-57.074009 -55.594131 -1.4798779 4-nitro-1-propoxy-3-sulfonyl-95.788933 -81.990913 -13.798018 4-nitro-1-propoxy-3-sulfonyl-93.530869 -95.349754 1.8188843 4-nitro-1-propoxythiomethylb-29.490271 -15.83851 -13.65176 1-nitrosopyrrolidine 12.93193 -20.896399 33.828331 nitrostyrene 65.174271 10.596621 54.577648 trans-beta-nitrostyrene 28.55261 -29.292318 57.844929 nitrosylsulfuric acid -164.2482 -142.97473 -21.273468 nitrothal isopropyl -164.9353 -167.00642 2.0711248 2-nitrotoluene 8.0847902 -11.478898 19.563688 nitroxoline -0.82081997 5.3457603 -6.1665807 nivocasan -154.5162 -157.94952 3.4333222 nizatidine 40.959351 21.137295 19.822054 nizofenone 51.035881 30.301146 20.734735 NK 412 -208.2794 -215.80968 7.5302744 NMT -80.170547 -80.996407 0.82585561 nocodazole -26.877911 -24.121223 -2.7566867 nomegestrol -127.0652 -114.92245 -12.142756 nomegestrol acetate -164.9312 -151.16956 -13.761646 nomifensine 45.183632 51.595627 -6.4119954 nonacosane -164.4225 -164.40416 -0.018345682 2-trans-6-cis-nonadienal -27.756411 -27.490503 -0.26590642 trans-2-cis-6-nonadien-1-ol -39.853142 -42.797016 2.9438772 (2E,6Z)-nona-2,6-dien-1-ol -40.9333 -42.797016 1.8637173 (2E,6Z)-nona-2,6-dienyl acet-82.71003 -79.816391 -2.8936365 nonanal -81.627029 -79.538383 -2.0886462 nonanediyl diacetate -221.5876 -222.87454 1.286943 nonane-1,3-diyl diacetate -213.8335 -216.02933 2.1958327 n-nonane -56.157921 -55.089275 -1.0686446 1-nonanol -94.627632 -106.70435 12.076714 2-nonenal -55.302292 -53.514442 -1.7878463 nonoxynol-1 -100.0634 -110.02031 9.956912 nonoxynol-10 carboxylic acid-533.17761 -538.56207 5.3844528 nonoxynol-5 carboxylic acid -341.9581 -326.33609 -15.622001 nonoxynol-10 phosphate -654.46167 -642.75037 -11.711351 nonyl 4-aminobenzoate -103.2803 -100.73875 -2.5415432 2-nonylphenol -73.01944 -69.681938 -3.3375056 4-nonylphenol -72.097122 -72.950562 0.85344243 4-nonylphenol -72.097122 -72.950562 0.85344243 2-(4-nonylphenoxy)ethanol -107.5414 -110.02031 2.4789121 norbornane -13.68603 -13.54476 -0.14126995 norcamphor -43.07021 -43.287834 0.21762425 norcarane 1.21568 -12.7295 13.94518 nordazepam 28.63748 25.580109 3.0573721 norepinephrine -109.7722 -106.19823 -3.5739765 norfloxacin -128.205 -119.36408 -8.8409138 noribogaine 32.145439 -6.2986436 38.444084 L-norleucine -114.878 -111.86889 -3.0091116 norlevorphanol 109.1638 -23.676853 132.84065 norlimbanol -114.4537 -107.72933 -6.724371 normethadone 3.0152199 -0.51167411 3.5268941 norpatchoulenol 13.00926 -43.867916 56.877174 norpethidine -67.034042 -62.511883 -4.5221553 norspermidine -15.63398 -14.681916 -0.95206332 nortilidine -44.72121 -43.12159 -1.5996214 nortriptyline 51.793091 44.639023 7.1540685 noruron -57.386139 -36.558395 -20.827745 L-norvaline -109.8982 -106.40314 -3.4950557 noscapine -186.6907 -181.09366 -5.5970426 novaluron -502.70999 -488.49548 -14.214511 novembichin -63.025848 -49.146004 -13.879846 noviflumuron -494.43399 -495.59399 1.1599841 novonal -49.229069 -42.008675 -7.2203946 noxiptilin 59.005661 64.073975 -5.0683126 n-pentyl 4-aminobenzoate -81.602982 -78.51255 -3.0904324 NPPS -4.52739 -18.422571 13.895181 NTN 28621 -145.9315 -146.21823 0.28672466 nuarimol 6.27005 4.9674439 1.3026062 obatoclax 64.034088 48.107075 15.927017 obeticholic acid -244.9227 -247.96489 3.0421891 ocfentanil -76.563469 -68.788666 -7.7748036 ochratoxin A -217.9444 -197.95767 -19.986727 ochratoxin B -212.8092 -193.71274 -19.096457 ochratoxin C -215.0571 -194.39436 -20.662733 alpha-ocimene 18.54213 19.409382 -0.86725163 beta-ocimene 13.70325 17.499102 -3.7958512 cis-beta-ocimene 13.44208 17.499102 -4.0570211 trans-ß-ocimene 13.43065 17.499102 -4.0684514 oclacitinib -7.3756599 -11.807528 4.4318681 octabenzone -106.0282 -100.85502 -5.1731796 octachloro-dibenzo-p-dioxin -47.638771 -52.301975 4.6632037 octachlorodipropyl ether -90.24633 -92.928009 2.6816816 octachloronaphthalene 4.6816602 9.2897501 -4.6080899 n-octacosanol -197.616 -190.45149 -7.1645031 octadecane -104.947 -104.28097 -0.66602916 5-octadecenoic acid -160.66251 -162.37558 1.7130872 1,3-octadiene 5.1809802 5.9267416 -0.74576181 octafluorocyclobutane -379.18701 -403.28912 24.102131 1,2,3,4,4a,7,8,8a-octahydro--103.9512 -106.16893 2.2177286 octahydrocoumarin -108.6962 -100.62116 -8.0750341 1,2,3,4,5,6,7,8-Octahydro-5,-55.833321 -55.481819 -0.35150141 octahydro-4,7-methano-1H-ind-22.77096 -34.666817 11.895857 octahydro-4,7-methano-1H-ind-46.17247 -88.6446 42.47213 1,2,3,4,4a,5,6,7-Octahydro-2-75.743088 -61.581371 -14.161717 octamethylcyclotetrasiloxane-527.12891 -508.04388 -19.085028 octamoxin -20.582979 -33.616779 13.0338 octanal -76.204201 -74.072639 -2.1315601 1,2-octanediol -128.70219 -129.13478 0.43257576 n-octane -50.740292 -49.623531 -1.1167586 octanoic acid -133.38901 -133.74208 0.35308784 1-octanol -89.248657 -102.2966 13.047939 2-octanol -89.872177 -89.37915 -0.49302644 3-octanol -89.539673 -89.37915 -0.16051644 4-octanol -89.893051 -89.37915 -0.51389647 2-octanone -79.103867 -74.072639 -5.03123 3-octanone -77.797432 -77.278214 -0.5192129 4-octanone -77.864937 -80.483795 2.6188543 2-octenal -49.883591 -48.048698 -1.8348902 1-octene -19.87184 -20.097198 0.22535831 1-octen-3-ol -58.38929 -59.852821 1.4635305 oct-1-en-3-one -47.408329 -47.751884 0.34355408 oct-5-en-2-one -52.259449 -48.048698 -4.2107501 (Z)-5-octenyl acetate -104.3368 -100.37459 -3.9622104 octocrylene -11.28214 -23.469009 12.186869 octopamine -66.560226 -66.442604 -0.11762864 D-octopine -174.02139 -177.12691 3.10551 octoxynol-1 -95.352791 -105.52176 10.168969 octyl acetate -131.168 -126.48934 -4.6786618 n-octylamine -43.566818 -41.620155 -1.9466642 octyl 4-aminobenzoate -97.859177 -95.182205 -2.6769755 N-octyl bicycloheptene dicar-46.989109 -59.865952 12.876842 octyl cocoate -180.77789 -181.77689 0.99899042 octyl cyanoacrylate -66.044868 -70.18837 4.1435013 octyldodecanol -151.6709 -154.96808 3.2971809 n-octyl isothiazalone -54.721569 -60.621269 5.8996973 octyl methoxycinnamate -118.7769 -109.44546 -9.331439 N-octylmorpholine -83.442909 -80.745331 -2.6975827 octyl nitrate -53.292141 -53.405266 0.11312445 octyl phenyl ether -51.139061 -50.199577 -0.93948102 octylphosphonic acid -241.4147 -229.68266 -11.732041 N-octyl-1,3-propanediamine -49.868099 -50.014011 0.14591202 n-octyl pyrrolidinone -90.00396 -86.208618 -3.7953446 octyl salicylate -139.8519 -135.20667 -4.6452298 2-(octylthio)ethanol -87.665649 -96.728523 9.0628738 octyltriethoxysilane -293.19601 -294.17407 0.97807497 odancatib -210.6133 -243.49902 32.885727 odelepran -112.5289 -103.40051 -9.1283951 ofloxacin -158.3933 -154.28043 -4.1128788 oglufanide disodium -381.9537 -362.27991 -19.673801 ohmefentanyl -45.708549 -42.049046 -3.659503 Oil Red O 103.8624 95.299973 8.5624294 Oil Yellow DE 77.330132 68.419266 8.9108629 olanexidine 11.32793 9.4976006 1.8303294 olanzapine 92.828117 94.999382 -2.1712656 olaparib -50.822102 -75.544838 24.72274 (S)-Olean -105.2549 -96.800583 -8.45432 oleandrin -398.6546 -405.57822 6.9236226 oleanolic acid -187.5609 -185.86427 -1.6966344 oleocanthal -178.54449 -183.1301 4.5856018 oleoylethanolamide -152.7144 -155.78375 3.0693483 oliceridine -33.016769 -25.423414 -7.5933547 olmutinib 67.67556 80.06266 -12.387102 olodaterol -163.4803 -162.76517 -0.71512991 olsalazine -177.61 -181.07013 3.4601359 olumacostat glasaretil -307.45679 -312.92587 5.4690647 omacetaxane mepesuccinate -330.42841 -310.16321 -20.265179 omarigliptin -104.4349 -104.06423 -0.37067062 omaveloxolone -186.7995 -202.56677 15.767276 omecamtiv mecarbil -109.5991 -104.81133 -4.7877746 omeprazole -27.02853 -34.405266 7.3767362 omethoate -199.59171 -196.98224 -2.6094663 omoconazole 10.93091 12.133817 -1.2029066 omtriptolide sodium -362.02859 -404.92224 42.893635 opiniazide -90.052742 -97.218575 7.1658335 oprozomib -173.29539 -186.0461 12.7507 Orange II -155.3403 -153.9726 -1.3677081 Orange 5 55.049068 57.44722 -2.3981497 orantinib -92.254341 -95.511742 3.2574053 orbencarb -26.858271 -17.501638 -9.3566303 orellanine -92.357353 -161.60222 69.244873 orfralure -125.4106 -122.6008 -2.8098011 ormeloxifene -49.504742 -45.42252 -4.0822206 ornidazole -43.210571 -34.177879 -9.032692 ornithine -101.4192 -98.399765 -3.0194311 ornithine betaine -58.664249 -51.139484 -7.5247641 L-ornithine L-aspartate -134.80299 -143.90085 9.097847 ornithine phenylacetate -173.86391 -180.32474 6.4608359 orphenadrine 1.21755 1.1344738 0.083076246 2(1)-orris butanal -69.569199 -69.586258 0.017056795 orthosulfamuron -161.8224 -141.51959 -20.302813 orvepitant -399.8299 -381.10138 -18.728531 oryctalure -134.5092 -133.85617 -0.65302604 orysastrobin 37.86639 34.060665 3.8057239 oryzalin -65.714844 -55.948231 -9.7666082 osalmid -67.697517 -74.04068 6.3431573 osemozotan -94.223862 -98.80098 4.5771203 osilodrostat 52.94297 60.893501 -7.9505301 osimertinib 47.72934 55.844292 -8.1149521 ospemifene 33.080791 26.56842 6.5123696 osthol -79.837601 -81.572739 1.7351409 ostramone -136.7149 -133.7139 -3.0009966 otenabant 63.213291 86.239128 -23.025841 ouabain -512.63312 -509.55417 -3.0789442 ovalene 137.5294 153.68159 -16.152197 oxabetrinil 2.4974699 -2.5157335 5.0132036 oxabolone -148.59959 -134.92035 -13.679244 oxacillin -70.093674 -55.715244 -14.378427 oxadixyl -142.8831 -126.94551 -15.937586 oxaflozane -181.5565 -180.60738 -0.94912493 oxalacetic acid -213.3176 -203.73853 -9.579071 oxalic anhydride -54.931061 -101.78812 46.857059 oxalosuccinic acid -300.51349 -290.58908 -9.9244328 B-N-oxalyl-a,B-diaminopropio-213.8475 -194.02045 -19.827051 4-oxalysine -129.6575 -123.37527 -6.2822299 oxametacin -61.853451 -59.352383 -2.5010679 oxamyl -56.55056 -50.583614 -5.9669442 oxanamide -74.697563 -85.914932 11.217371 oxaprozin -50.552078 -51.780125 1.2280434 oxasulfuron -142.82561 -166.69861 23.873011 oxathiapiprolin -159.0681 -100.54191 -58.526192 oxatomide 42.433441 37.619812 4.8136277 oxaziclomefone -24.448191 -31.534004 7.0858135 oxaziridine 30.59304 13.237869 17.355171 oxazolam -17.974939 -19.383915 1.4089756 oxazole -1.4758 -1.8421854 0.36638543 oxazolidine -40.67178 -31.553631 -9.1181479 1,3-oxazolidine-2,4-dione -117.3325 -117.61565 0.28315684 2-oxazolidone -80.945473 -76.637321 -4.3081493 2(3H)-oxazolone -56.557701 -58.638931 2.0812318 oxcarbazepine -9.7896299 -1.526469 -8.2631607 oxepane -55.208771 -55.954239 0.74546921 oxepine 17.77137 13.198615 4.5727549 oxetane -26.70948 -39.557007 12.847528 oxetene 14.26627 -21.558619 35.82489 oxibendazole -78.731567 -75.646111 -3.0854578 oxidopamine -115.5399 -109.46685 -6.0730486 oxilorphan -54.08704 -73.357178 19.270138 oxindole -14.3219 -16.450699 2.1287987 B-3-oxindolylalanine -107.2683 -99.941124 -7.3271747 oxiracetam -128.2845 -124.1471 -4.1373968 oxirane -8.12819 -34.091263 25.963074 oxirene 52.457169 -19.686331 72.143501 oxitriptan -99.15255 -95.243118 -3.9094307 8-oxoguanine -47.666698 -49.456291 1.7895898 oxolinic acid -153.1459 -151.79176 -1.3541298 5-oxoproline -135.46609 -134.63818 -0.82791924 oxpoconazole -48.01371 -41.762852 -6.2508593 oxprenolol -80.819839 -90.480606 9.6607666 oxprenolol -86.532852 -89.146545 2.6136944 oxybenzone -69.230141 -63.096848 -6.1332936 2,2-oxybis-ethanol dibenzoat-143.72951 -138.03545 -5.6940489 oxycarboxin -97.484306 -124.57381 27.089495 oxydemeton methyl -201.6575 -206.60129 4.9437842 oxydeprofos -203.20869 -209.98419 6.7754912 4,4'-oxydi-2-butanol -158.0766 -154.65512 -3.4214728 1,1'-oxydi-2-propanol -146.2484 -143.36041 -2.8879941 oxydisulfoton -135.08501 -141.67776 6.592761 oxyfluorfen -189.71581 -181.70393 -8.0118628 oxymatrine -50.1577 -100.89334 50.735641 oxymetazoline -41.46035 -31.755358 -9.7049932 oxymorphone -124.2541 -119.55891 -4.6951933 oxypendyl 19.910971 22.017059 -2.1060894 oxyphenisatine -40.85601 -46.089622 5.2336125 oxypurinol -9.6505804 -34.325047 24.674467 oxythioquinox 39.09264 51.968861 -12.87622 PA-824 -217.9198 -202.93951 -14.980291 pacritinib 46.675831 35.787861 10.887969 pactamycin -277.793 -272.79791 -4.9951024 pactimibe -176.72549 -176.13297 -0.59253412 pafuramidine 80.188522 83.113663 -2.9251454 Palau'amine 4.8176999 45.875454 -41.057755 palbociclib -11.86542 12.830487 -24.695908 palifosfamide -165.7693 -146.32098 -19.448313 palifosfamide tromethamine -310.10739 -286.72336 -23.384043 palindore -57.436481 -58.813488 1.3770078 palmatine 68.839546 60.612717 8.2268324 palmitic acid -176.7592 -177.46803 0.70883948 palmitoleic acid -150.0097 -151.44409 1.4343994 palonosetron -20.059349 -10.759336 -9.3000135 palovarotene -13.99176 0.53566557 -14.527426 pamapimod -177.543 -177.17447 -0.36852843 pamidronic acid -408.60999 -393.59583 -15.014174 panobinostat 22.78208 23.492226 -0.71014661 panthenol -193.114 -209.62816 16.514162 panthenyl ethyl ether -193.6749 -196.96182 3.2869244 pantoic acid -189.57449 -195.50778 5.9332833 pantolactone -139.7554 -129.55829 -10.197111 pantonine -191.6172 -194.37265 2.7554517 pantoprazole -154.2356 -166.34387 12.108273 pantothenic acid -237.2072 -242.13165 4.9244494 panulisib 44.00256 43.623722 0.37883708 papaverine -74.513123 -71.946854 -2.5662668 parabanic acid -107.7959 -109.26992 1.4740195 paracoumaryl alcohol -53.931648 -53.887779 -0.043869212 Paradisamide -45.706959 -37.637672 -8.0692863 paraffin -115.7854 -115.21246 -0.57294124 parafluorofentanyl -50.368889 -38.922718 -11.446174 paraldehyde -138.17081 -142.65239 4.4815965 paramethadione -134.14371 -129.3195 -4.8241959 paramethasone -240.4969 -233.47478 -7.0221281 paranyline 116.9476 106.12145 10.826149 paraoxon -222.4225 -221.45616 -0.96634293 paraquat 84.798088 90.832298 -6.0342064 parasorbic acid -74.78849 -71.804276 -2.9842126 parathion -144.54469 -137.21912 -7.3255873 parbendazole -55.926411 -52.816891 -3.1095209 pardoprunox -12.09597 -50.278934 38.182964 parecoxib sodium 1353.911 1353.911 2.4783731E-11 parethoxycaine -112.1238 -113.37216 1.2483656 parinol 40.561001 42.817551 -2.2565496 paroxetine -97.18248 -93.856728 -3.3257511 parvaquone -88.323868 -77.014587 -11.309282 pasiniazide -99.431 -107.29526 7.8642597 patchouli alcohol -85.244003 -77.116302 -8.1276979 patidegib -154.8716 -135.03816 -19.833431 pazopanib 53.966129 57.472321 -3.5061898 pazufloxacin -138.5547 -150.49817 11.943462 PCNB -3.7851 -0.61387134 -3.1712286 PD166866 -44.67363 -46.440441 1.7668122 PD173955 51.69009 65.647354 -13.957268 PD-98059 -36.04031 -30.490713 -5.5495977 peach cyclopentanone -75.383904 -71.707275 -3.6766279 peach pivalate -48.131271 -60.939373 12.808104 pebulate -68.528503 -58.657719 -9.8707829 pecilocin -111.577 -110.99725 -0.57975638 pefloxacin -129.3185 -124.82983 -4.4886699 pefurazoate -77.216248 -76.161003 -1.0552438 PEG-10 -442.79361 -444.46439 1.6707846 PEG-4 -211.05969 -231.53072 20.471022 PEG-6 -288.26141 -299.60275 11.341342 PEG-6 cocamine -311.38901 -300.02271 -11.366291 PEG-7 cocamine -350.09039 -342.70441 -7.3860035 PEG-8 cocamine -388.68481 -386.11255 -2.5722497 PEG-9 cocamine -427.47711 -430.24716 2.7700713 PEG-5 cocoamide -300.7597 -302.51187 1.7521864 PEG-3-stearate -299.3074 -296.2374 -3.0700133 Pelargene A -15.07974 -19.086676 4.0069356 Pelargene B -15.15251 -24.868792 9.7162809 exoPelargene -10.46494 -24.868792 14.403852 pelargonic acid -138.7803 -139.20782 0.42753181 pelargonidin 41.66391 2.8852239 38.778687 peliglitazar -174.4137 -177.42017 3.0064642 pelitinib -0.84437001 -2.8341675 1.9897975 pellartine 13.41555 13.591301 -0.17575088 pelletierine -62.707951 -50.762749 -11.945199 cis-pellitorin -57.492279 -53.782688 -3.7095919 pemetrexed disodium -396.7598 -386.12766 -10.632135 pemirolast 93.628342 100.04282 -6.414484 pemoline -25.933161 -40.291222 14.358063 pempidine -38.843578 -37.245129 -1.5984501 penamecillin -186.6132 -168.92935 -17.683855 penbutolol -94.786537 -91.377823 -3.4087198 penciclovir -92.638161 -86.911324 -5.7268386 penconazole 47.068909 51.889175 -4.8202639 pencycuron -1.57943 5.7609096 -7.3403392 pendimethalin -22.61832 -43.677956 21.059637 penflufen -43.74268 -60.169807 16.427126 penfluron -258.07089 -251.05664 -7.0142665 d-penicillamine -92.019539 -93.732079 1.7125362 penicillic acid -143.38319 -144.88792 1.5047289 penicillic acid (lactone for-131.3687 -141.23964 9.8709383 penicillin BT -144.20441 -126.88289 -17.321512 penicillin G potassium -93.601158 -86.568153 -7.0330048 penicillin N -232.8073 -214.59898 -18.208321 penicillin O -107.6436 -93.136261 -14.507337 penoxsulam -296.27011 -320.02628 23.756184 pentachlorobenzene -4.7690201 1.3093623 -6.0783825 pentachlorobenzoic acid -88.317383 -87.340889 -0.97649091 pentachlorophenol -48.087132 -38.446259 -9.6408701 pentadecane -88.686028 -87.883736 -0.80229098 1,3-pentadiene 21.30077 11.606547 9.6942225 pentaerythritol chloral -412.625 -417.1026 4.4776115 pentaerythritol tetra(2-ethy-475.9808 -466.65079 -9.3300085 pentaerythritol tetranitrate-87.950859 -96.368637 8.4177742 octahydro-pentalene -18.76429 -19.850863 1.0865728 1-(2,4,4,5,5-pentamethyl-1-c-61.660301 -65.322586 3.6622884 3,4,5,6,6-pentamethylheptan--101.8703 -111.24213 9.371829 (E)-3,4,5,6,6-pentamethylhep-69.772827 -80.629105 10.856272 (Z)-3,4,5,6,6-pentamethylhep-71.755981 -80.629105 8.8731222 pentamidine 1.94319 -0.42624736 2.3694375 5-pentanamido benzoate -108.2455 -106.44469 -1.8008116 1,5-pentanediol -111.4255 -144.92043 33.49493 n-pentane -34.47776 -33.226299 -1.2514604 3-pentanethiol -21.15674 -20.399549 -0.75719023 pentanochlor (solan) -54.521519 -47.211376 -7.310143 pentanoic acid -117.1049 -117.34486 0.23995601 1-pentanol -72.94735 -89.073364 16.126015 2-pentanol -73.616287 -72.981918 -0.6343683 3-pentanol -73.571831 -72.981918 -0.5899083 2-pentanone -62.925529 -57.675407 -5.2501221 3-pentanone -61.503319 -57.675407 -3.8279119 pentasodium pentetate -977.98541 -751.90515 -226.08022 pentazocine 24.236731 -33.761257 57.99799 pentedrone -27.7715 -29.689342 1.917842 1-pentene -3.6424401 -3.6999664 0.057526458 2-pentene -7.76015 -17.919786 10.159636 2-penten-1-ol -46.0737 -46.957981 0.88428158 penthiopyrad -139.78799 -135.99968 -3.7883198 pentifylline -75.628471 -60.202141 -15.426328 pentobarbital -147.6308 -152.99586 5.3650713 pentoxazone -174.101 -173.375 -0.72600615 pentoxifylline -104.2835 -84.256409 -20.027092 pentyl butyrate -124.5945 -120.65482 -3.9396849 N-pentylcinnamide -23.81435 -18.580574 -5.2337766 2-pentylfuran -32.48877 -36.85791 4.3691392 pentylone -90.013512 -94.329765 4.3162551 pentyl pentanoate -129.9648 -126.21136 -3.7534325 pentyl propanoate -119.148 -111.89268 -7.2553144 peonidin -13.26394 -28.608339 15.344398 PEPA -126.9739 -153.67786 26.703959 peramivir -187.36591 -188.15112 0.78522784 perampanel 198.8228 99.216385 99.606415 perflubrodec -1023.638 -1012.3681 -11.269901 perflubutane -510.65289 -506.80789 -3.8450227 perfluidone -212.4075 -235.72234 23.314835 perfluorobutanesulfonic acid-546.35248 -556.60956 10.257066 perfluoroheptane -798.8031 -787.8418 -10.96129 perfluorohexane -702.77869 -694.16382 -8.6148682 perfluorononanoic acid -1026.329 -1024.9995 -1.3295472 perfluorooctanesulfonamide -878.18628 -883.4068 5.2204962 perfluorooctanesulfonic acid-930.26538 -931.32147 1.0560755 perfluorooctanesulfonyl fluo-927.92493 -940.57593 12.651021 perfluorooctanoic acid -820.15747 -799.16138 -20.996141 perfosfamide -172.1169 -207.54617 35.429279 pericyazine 41.749081 46.211571 -4.4624896 perifosine -283.03922 -260.91077 -22.128439 perilla ketone -64.944077 -67.505669 2.561588 perillene -16.316299 -14.468559 -1.8477408 perisoxal 3.5397999 0.97167283 2.5681272 perlapine 67.797363 75.098137 -7.3007803 perzinfotel -217.65179 -232.99675 15.344946 pethoxamid -63.66264 -65.469963 1.8073227 petunidin -252.8781 -67.969116 -184.90898 pevonedistat -94.160477 -54.231216 -39.929264 pexacerfont 36.947109 18.057144 18.889967 pexidartinib -58.648109 -48.208344 -10.439768 phantolid -59.826729 -49.678314 -10.148417 phaseic acid -193.53329 -198.18086 4.6475625 alpha-phellandrene -4.5602002 -2.5680311 -1.9921689 beta-phellandrene 0.36967 0.379792 -0.010121994 phenacemide -54.371078 -52.859501 -1.5115775 phenacetin -62.233829 -62.645496 0.41166779 phenacylamine -10.37388 -7.8263664 -2.5475137 phenalene 53.287868 57.067539 -3.7796698 phenallymal -72.352943 -73.174973 0.8220312 phenamacril -11.74972 -12.963994 1.2142737 phenamet -129.2951 -127.51894 -1.776163 phenamiphos -176.1812 -163.3774 -12.803799 phenampromide -40.522449 -30.725016 -9.7974339 phenanthrene 55.05862 60.622978 -5.5643578 phenaridine -16.918501 -7.7591686 -9.1593313 phenarsone sulfoxylate 170.4969 170.4969 1.3534418E-10 phenazin oxide 73.574448 32.558563 41.015884 phenazopyridine hydrochlorid69.284691 64.153397 5.1312914 phencyclidine -3.6501601 1.0272307 -4.6773906 phendimetrazine -19.323521 -23.112728 3.7892089 phenelzine 40.08638 27.609274 12.477105 phenesterine -145.22121 -177.80244 32.581249 phenetharbital -103.5679 -106.33063 2.7627287 phenethicillin potassium -130.3642 -124.46062 -5.9035835 phenethyl acetate -69.430962 -64.900047 -4.53091 phenethyl alcohol -29.18675 -41.070545 11.883794 phenethylamine 16.528111 19.6059 -3.0777891 phenethyl phenylacetate -40.855751 -36.372105 -4.483645 phenethyl propionate -73.712128 -66.973053 -6.7390757 pheneturide -62.211418 -60.585415 -1.6260068 phenformin 57.525089 62.520302 -4.9952121 phenindione -13.49095 -1.5750363 -11.915914 phenisopham -117.8544 -117.2256 -0.62879694 phenmetrazine -17.602819 -17.646984 0.044165026 phenobarbital -97.280159 -97.235558 -0.044599671 phenobenzuron -30.14591 -15.261855 -14.884054 phenocoll -56.874569 -49.661732 -7.2128372 phenol -21.612289 -23.758867 2.1465769 Phenolic resin -77.66658 -90.843208 13.176629 phenolphthalein -78.073318 -80.586151 2.5128291 phenol red -107.0997 -64.365852 -42.733845 phenopyrazone 8.5832005 -6.5970244 15.180224 phenothiazine 60.03664 79.952423 -19.915781 phenothiol -57.40345 -52.310894 -5.092556 phenoxyacetaldehyde -43.428329 -41.218567 -2.2097647 phenoxydiglycol -94.935951 -103.68756 8.7516069 phenoxyethanol -56.193989 -69.533333 13.339343 phenprobamate -69.815109 -64.145973 -5.6691346 phenprocoumon -68.740593 -67.876953 -0.86363769 phensuximide -58.15255 -49.688908 -8.4636431 phentermine 4.7415299 8.6744108 -3.9328811 phenthoate -143.1002 -152.88377 9.7835798 phentolamine 19.715099 27.56867 -7.8535695 phenylacetaldehyde -15.9579 -12.846585 -3.1113148 phenyl acetate -55.695992 -57.546658 1.8506676 phenylacetic acid -69.975372 -72.516029 2.5406632 phenylacetone -20.93499 -18.312328 -2.6226609 phenyl acetylsalicylate -101.1009 -104.99162 3.8907189 D-phenylalanine -70.169571 -67.040062 -3.1295044 L-phenylalanine -70.725647 -67.040062 -3.6855845 phenyl aminosalicylate -72.810112 -69.127563 -3.6825485 phenyl benzoate -19.193399 -23.148932 3.9555314 phenylboronic acid -135.5636 -129.91707 -5.6465387 4-phenyl butanol -38.577831 -49.886036 11.308204 1-methoxy-3-phenylpropane -29.169201 -28.85486 -0.31433925 m-phenylenebis(methylamine) 20.68647 27.609274 -6.9228044 p-phenylenediamine 19.506269 16.625252 2.8810189 phenylephrine -68.849564 -71.908348 3.0587852 2-phenylethyl isopentyl ethe-44.176399 -41.428165 -2.7482355 phenylethyl isopropyl ether -34.150848 -37.341888 3.1910369 4-phenylfentanyl 28.90777 31.60391 -2.6961401 L-a-phenylglycine -63.477131 -61.574322 -1.9028084 phenylglyoxal -36.626759 -40.278851 3.6520903 5-phenyl-1H-pyrazole 73.396523 78.951843 -5.555325 phenyl methylcarbamate -52.48381 -46.059734 -6.4240761 phenylOCH2C(=O)N(Me)2 -48.14307 -47.579277 -0.56379426 5-phenylpentanol -43.997299 -54.293777 10.296479 5-phenylpentan-2-one -33.853512 -29.243816 -4.6096931 o-phenylphenol 3.3046501 4.9948063 -1.6901565 phenylpiracetam -58.999409 -55.959888 -3.03952 2-phenyl-1-propanol -32.961472 -33.618843 0.65737277 3-phenylpropanol -33.927071 -45.478291 11.551219 phenylpropanolamine -23.956369 -25.615467 1.6590972 2-phenylpropenyl acetate -51.581081 -54.610489 3.0294099 3-phenylpropionitrile 47.895691 44.753181 3.1425076 3-phenylpropyl acetate -75.003738 -70.456604 -4.5471377 3-Phenylpropyl acetate -69.189903 -66.739273 -2.4506276 phenylpropyl ether -24.29874 -22.416817 -1.8819225 2-phenylpyrazole 77.931602 82.249825 -4.3182235 3-phenylpyridazine 80.713943 82.231667 -1.5177274 2-phenylpyridine 55.44294 53.797142 1.6457962 3-phenylpyridine 54.466129 56.190006 -1.7238753 phenyl salicylate -65.214867 -66.17318 0.95831144 a-Phenylsarcosine -138.0273 -151.48903 13.461731 phenylsilane 26.591 -18.366783 44.957783 phenyl sulfide 60.365608 63.480988 -3.1153789 methylsulfinylbenzene -1.80448 -10.483332 8.6788511 phenyl trimethicone -413.55499 -407.78421 -5.7707763 phenyramidol 8.9834099 10.62712 -1.6437097 phenytoin -16.33531 -23.218452 6.8831425 phethenylate sodium -116.3581 -108.43046 -7.92764 phloretin -175.05479 -174.70374 -0.35107148 phorate -107.0769 -98.850594 -8.226305 phosacetim -42.248951 -41.153332 -1.0956182 phosdiphen -195.27789 -201.40579 6.1278882 phosfolan -166.5493 -154.10796 -12.441351 phosmet -127.3587 -138.91528 11.556581 phosphamidon -277.9903 -276.13507 -1.8552383 phosphocarb -224.18401 -231.00195 6.8179603 phosphoenolpyruvate -143.1763 -159.45035 16.274042 phosphoethanolamine -254.75639 -255.57349 0.81709045 2-phosphoglycerate -201.09821 -234.50369 33.405499 3-phosphoglycerate -217.4568 -226.7504 9.2936039 3-phosphoglyceroyl phosphate-273.21371 -247.72092 -25.492786 2-phosphohomoserine -348.8259 -346.31589 -2.5100038 phosphole 35.46254 -14.434649 49.897186 phosphonoacetic acid -288.7894 -291.22754 2.4381289 (((Phosphonomethyl)imino)bis-1046.186 -1060.2478 14.061763 phosphorine 43.20771 -22.946657 66.154366 O-phosphoserine -345.51071 -342.21945 -3.291245 phoxim -48.6329 -53.055756 4.4228544 phthalic acid -147.6814 -156.5285 8.8471098 phthalic anhydride -82.943901 -75.51339 -7.430512 phthalide -50.438499 -42.059803 -8.3786974 phthalimide -41.950901 -39.00803 -2.9428687 phthalylsulfacetamide -124.7712 -127.82568 3.0544868 phthalylsulfathiazole -14.35346 -24.099255 9.7457952 physodic acid -308.0813 -324.28967 16.208361 phytanic acid -196.5818 -199.33101 2.7492154 phytenic acid -172.6564 -171.19173 -1.4646779 phytoene -16.39678 -8.8663645 -7.5304155 phytol -128.2738 -131.82272 3.5489163 phytosphingosine -210.21761 -215.54446 5.3268619 piberaline 22.53302 19.776646 2.7563748 piceatannol -117.6781 -112.5762 -5.1018977 picene 86.268188 95.37056 -9.1023664 picloram -75.630363 -62.223061 -13.4073 piclozotan 12.7379 -15.023859 27.761759 picolinafen -179.4986 -178.76752 -0.73107964 picolinic acid -56.984661 -59.94331 2.9586506 picoxystrobin -239.00121 -246.83591 7.8347054 picric acid -41.156021 -75.208916 34.052898 picrotin -241.7695 -248.68944 6.9199357 picrotoxinin -155.8791 -174.68031 18.80122 pictilisib 23.20121 36.097511 -12.896301 pilocarpine -71.109489 -49.422977 -21.686512 pimagedine 40.24229 27.176054 13.066236 pimavanserin -94.688927 -85.205467 -9.4834642 pimodivir -102.6002 -87.271805 -15.328394 pindolol -51.549648 -49.500919 -2.0487311 pindone -95.269859 -81.38961 -13.880247 alpha-pinene 7.5023799 2.828763 4.6736169 beta-pinene 11.21102 3.3036022 7.9074178 pinnatanine -191.8568 -191.82283 -0.033964794 pinocembrin -115.2081 -110.70296 -4.5051408 pinoresinol -163.84019 -162.55638 -1.2838145 pinostilbene -66.984444 -61.684734 -5.2997055 pinoxaden -128.9709 -132.70026 3.7293558 pioglitazone -62.192741 -49.490898 -12.70184 pipecolic acid -99.617073 -99.125587 -0.49148127 pipecolic acid betaine -58.19212 -52.331081 -5.8610406 pipemidic acid -76.741524 -70.18158 -6.5599437 piperalin -91.336639 -88.804039 -2.5326006 piperazine -5.7655501 3.5527093 -9.3182592 piperidazine-3-carboxylic ac-89.790909 -85.656471 -4.1344409 piperidine -18.67787 -9.9164104 -8.7614594 4-piperidinone -47.264549 -44.953449 -2.3111 piperidione -94.497658 -97.206833 2.7091706 piperidolate -42.41629 -44.393803 1.9775119 piperidylthiambutene 66.069923 35.768513 30.301409 piperitone -56.956451 -54.391102 -2.5653496 piperonyl acetone -90.726349 -88.418495 -2.3078539 piperonyl cyclonene -103.1153 -106.82539 3.7100859 piperophos -160.186 -148.42192 -11.764084 piperylone 6.1262598 -6.8936214 13.019881 pipobroman -83.366867 -86.141457 2.7745874 piposulfan -317.28101 -308.27402 -9.0069752 piprotal -306.19641 -310.39615 4.1997457 piprozolin -108.2841 -103.47601 -4.8080969 piquindone -40.12455 -25.038328 -15.086221 piracetam -88.319344 -84.391479 -3.9278591 piragliatin -90.680641 -100.14212 9.461482 pirbuterol -127.25 -126.47825 -0.7717526 piribedil 1.05479 1.4065948 -0.35180479 pirimicarb -62.228779 -59.982311 -2.24647 pirimiphos ethyl -151.502 -141.39134 -10.110658 piroheptine 43.376331 43.548302 -0.17197344 piromidic acid -87.430153 -76.583893 -10.846253 Piror R-8-S -3.9075301 -36.520405 32.612873 piroxicam -58.542709 -64.377899 5.8351927 platensimycin -253.2166 -231.35474 -21.86187 plerixafor 2.15955 -3.0723236 5.2318735 plicadin -110.2524 -111.33332 1.0809209 plifenate -89.35984 -93.514763 4.1549196 plinabulin -12.99596 -4.7197227 -8.2762375 plumbagin -71.582657 -68.261009 -3.3216507 PLX4720 -126.1953 -116.10275 -10.09255 PMPDAP -179.9669 -186.27844 6.3115416 podocarpic acid -140.819 -119.63062 -21.188385 podophyllinic acid -300.16461 -285.3187 -14.845915 polmacoxib -119.885 -115.57399 -4.3110065 polybutene -114.7551 -118.48059 3.7254894 polyoxorim -561.32953 -560.61194 -0.7175588 polythiazide -243.87959 -245.5616 1.6819994 pomaglumetad methionil -244.4095 -244.17418 -0.23532766 pomalidomide -127.7468 -101.81786 -25.928938 porfiromycin 36.10228 36.10228 -6.7572614E-12 potassium 2-benzyl-4-chlorop-83.078247 -88.789314 5.7110624 potassium bicarbonate -239.3373 -218.62256 -20.714739 potassium bromide -129.7662 -173.97247 44.206268 potassium carbonate -287.88831 -281.82425 -6.0640397 potassium chloride -123.5626 -111.96285 -11.59975 potassium citrate -424.61969 -400.36502 -24.254694 potassium lactate -232.7491 -232.60065 -0.14844941 potassium laurate -239.20061 -246.95476 7.7541556 potassium lauryl sulfate -335.84821 -335.95663 0.10843845 potassium myristate -250.0145 -262.00095 11.986456 potassium nitrate -148.0845 -143.89951 -4.1849933 potassium palmitate -260.87109 -277.04715 16.176056 potassium persulfate -493.47769 -511.85941 18.381701 potassium phosphate, dibasic-396.1084 -404.02713 7.9187288 potassium phosphate, monobas-351.45609 -329.53137 -21.924742 potassium sorbate -155.44859 -172.23322 16.784611 potassium sulfate -353.94821 -339.20193 -14.746277 potassium sulfite -284.99438 -283.09464 -1.8997531 pozanicline -18.62244 -11.670215 -6.9522247 PP1 73.43956 77.477081 -4.0375252 PP2 76.24234 78.697899 -2.4555593 PP-389 79.795242 86.209251 -6.4140124 PPG 124 -59.121941 -50.304665 -8.817276 PPG-2 methyl ether -139.8466 -156.21622 16.36961 PPG-3 methyl ether -184.04871 -205.70547 21.656771 PQQ -263.3989 -261.33997 -2.0589433 practolol -113.4262 -114.17246 0.74626589 pradefovir -120.4792 -112.88474 -7.5944619 pradigastat -182.75101 -175.02753 -7.7234731 pramiconazole -94.755699 -85.290253 -9.4654465 pramipexole 16.64731 38.28632 -21.639009 pramiracetam -114.0689 -65.796684 -48.272213 pramocaine -109.2973 -105.31731 -3.9799886 prasterone -106.0094 -101.08232 -4.9270768 prasugrel -67.259956 -79.524681 12.264721 pravadoline -51.171692 -39.934559 -11.23713 prazepam 52.113621 26.953012 25.160608 precocene 1 -45.7104 -36.628586 -9.0818129 prednimustine -189.3168 -216.71861 27.401806 prednisolone sodium metazoat-409.20721 -422.44012 13.232924 pregabalan -124.5076 -125.73871 1.2311122 pregnenolone -117.8633 -106.71985 -11.143455 pregnenolone acetate -158.1084 -150.85686 -7.251543 pregnenolone sulfate -285.68591 -281.82315 -3.8627627 preladenant 73.34066 59.293129 14.047533 prenyl acetate -92.095772 -84.346451 -7.74932 pretilachlor -92.940857 -90.054001 -2.8868587 prexasertib 80.381683 70.399857 9.981822 pridinol -6.8535199 -9.2060823 2.3525622 pridopidine -63.763351 -68.319794 4.5564427 prilocaine -38.82761 -34.96307 -3.8645382 primaquine -9.0206003 -3.4362643 -5.5843358 primidone -50.415981 -50.315929 -0.1000518 primisulfuron methyl -402.04129 -396.76144 -5.27987 primulin -246.00191 -267.31317 21.311258 prinaberel -73.126709 -80.206337 7.0796242 Prismantol -54.94976 -40.809193 -14.140569 probenazole -35.703152 -24.834076 -10.869075 probenecid -150.96561 -148.83971 -2.1259007 procaine -71.923729 -73.296165 1.3724322 procarbazine -7.9723001 -20.649431 12.677132 prochloraz -35.607609 -25.429848 -10.177761 prochlorperazine 50.410011 52.930321 -2.5203109 procyazine 78.246498 63.332443 14.914058 procymidone -42.75996 -55.131973 12.372014 prodiamine -158.6371 -170.74771 12.110609 Prodigiosin 35.357571 42.476585 -7.1190166 prodilidine -67.081863 -64.935493 -2.1463695 profenofos -145.5517 -155.06961 9.5179043 proflavine 64.48275 61.835674 2.6470764 profluazol -209.1273 -206.16589 -2.9614017 profluralin -127.1369 -142.12291 14.986015 profluthrin -215.56371 -229.01689 13.453197 profoxydim -101.8068 -81.154106 -20.652693 progabide -72.940857 -76.340256 3.3993919 proglinazine -76.21257 -63.777542 -12.435027 proglumide -172.1936 -168.71895 -3.4746463 proheptazine -70.715492 -75.866982 5.1514883 prohexadione -211.00079 -212.9272 1.926397 prohydrojasmon -162.2016 -155.73366 -6.4679461 L-proline betaine -67.254929 -28.472857 -38.782074 L-proline -98.713951 -93.659843 -5.0541053 prolintane -4.1689501 -3.347795 -0.82115501 promazine 54.096771 60.040768 -5.9439988 promecarb -79.747849 -67.922707 -11.82514 promecarb A -129.63609 -117.44037 -12.195728 a-promedol -72.730293 -75.866982 3.1366882 g-promedol -76.555038 -75.866982 -0.68806165 promestriene -94.600403 -89.136841 -5.463563 promethazine 56.162941 52.65052 3.5124183 prometon -36.19257 -25.725885 -10.466684 prometryn 6.9669299 17.881924 -10.914994 Promexal -24.653959 -9.3302259 -15.323733 promoxolane -156.8067 -160.92192 4.1152158 propacetamol -107.0033 -110.88264 3.879334 propachlor -29.15431 -25.485371 -3.6689389 propafenone -74.196838 -78.589706 4.3928671 propagermanium -300.7933 -326.19601 25.402723 propallylonal -104.8694 -124.57036 19.700956 propamidine 12.78658 10.868474 1.9181061 propamocarb -107.4053 -104.58765 -2.8176482 1,3-propanediol -100.3743 -138.22093 37.846638 1,1-propanedithiol 0.075769998 2.1132357 -2.0374656 1,3-propanedithiol -3.7781601 2.1132357 -5.8913956 2,2'-[1,2-Propanediylbis(oxy-177.4196 -209.50583 32.086235 1,3-propanesultone -118.164 -110.76905 -7.3949523 1-propanethiol -14.03925 -10.090788 -3.948462 1,2,3-propanetricarboxylic a-316.5166 -305.53784 -10.978748 propanil -35.69701 -29.59333 -6.1036787 2-propanol -63.90929 -62.050434 -1.8588562 propaphos -223.89529 -213.35483 -10.540476 propazine -1.43121 14.875269 -16.306479 propenal -18.21002 -17.217587 -0.99243295 propentofylline -115.501 -99.244156 -16.256847 S-(Prop-1-enyl)-cysteine -78.642311 -83.891304 5.2489963 2-(1-propenyl)-p-cymene 2.26671 -0.41968271 2.6863928 propetamphos -194.7594 -204.3185 9.5590992 propham -68.952538 -71.597702 2.6451647 propiconazole -20.9328 -19.653589 -1.2792116 propineb 86.799599 77.51609 9.2835131 beta-propiolactone -62.229931 -78.699402 16.469471 propiomazine 10.32231 10.233436 0.088874578 propionylpromazine 8.7772703 18.927843 -10.150574 propiram -31.870171 -24.552086 -7.3180838 propisochlor -89.564438 -79.755264 -9.8091726 propizepine 24.15324 6.0968685 18.056372 propofol -55.940571 -50.016075 -5.9244952 propoxur -100.9453 -98.40062 -2.5446768 propoxycarbazone -190.9437 -195.72781 4.7841172 1-propoxy-2-propanol -107.1877 -103.60478 -3.5829163 propranolol -52.01339 -52.021774 0.0083849728 propranolol -51.654518 -52.021774 0.36725497 propyl acetate -104.1208 -98.706573 -5.4142232 n-propyl 4-aminobenzoate -70.78923 -67.399445 -3.3897872 n-propylbenzene 5.3053699 6.1367793 -0.83140939 propyl benzoate -67.889969 -64.399658 -3.4903114 S-n-Propylcysteine -102.22 -98.886459 -3.3335428 S-Propylcysteine sulfoxide -127.877 -138.64207 10.765079 S-n-Propylcysteine sulfoxide-127.877 -138.64207 10.765079 propylene carbonate -131.69189 -124.43266 -7.2592368 propylene glycol butyl ether-113.8693 -109.25214 -4.6171556 propylene glycol diacetate -182.7205 -182.69002 -0.030481186 propylene glycol laurate -195.8567 -193.74976 -2.1069489 propylene glycol oleate -200.5242 -207.09306 6.5688601 propylene glycol phenyl ethe-63.469269 -62.17244 -1.2968303 propylene glycol t-butyl eth-114.5464 -116.46059 1.9141881 R-(+)-propylene oxide -16.25703 -43.150463 26.893435 S-(-)-propylene oxide -16.251869 -43.150463 26.898594 propyl formate -97.151649 -84.393608 -12.75804 propyl gallate -199.4705 -190.20378 -9.2667189 propylhexedrine -43.517151 -37.245129 -6.2720199 O-Propylhomoserine -148.17731 -142.58257 -5.5947413 propylidynetrimethyl trimeth-213.664 -210.57245 -3.0915513 propylparaben -113.6104 -110.69254 -2.9178631 2-propylphenol -40.605381 -36.88747 -3.7179093 4-propylphenol -41.048599 -40.156097 -0.89250129 4-n-propylpyridine 11.82357 14.70257 -2.8790004 1-Propyl-2-pyrrolidinone -62.32822 -58.879894 -3.4483244 propyrisulfuron -83.629982 -69.950851 -13.679132 proscillaridin -329.69971 -347.07437 17.37466 prostacyclin -244.09309 -235.09016 -9.0029306 prostaglandin E1 -270.9165 -261.47278 -9.4437351 prostaglandin E2 -244.6049 -235.44882 -9.1560755 prostaglandin F2a -252.7827 -245.46138 -7.3213277 prostanozol -85.335541 -82.076462 -3.2590759 prosulfalin -69.755157 -53.60701 -16.148151 prosulfocarb -29.454161 -16.614227 -12.839933 prosulfuron -245.18401 -245.08534 -0.098656639 prothiocarb hydrochloride -72.112007 -70.200546 -1.9114665 prothioconazole 54.414909 35.268116 19.146795 prothiophos -87.018021 -84.701172 -2.3168504 prothipendyl 60.67868 65.623299 -4.9446163 prothoate -148.7402 -146.88113 -1.8590649 protionamide 44.160419 42.980602 1.179816 protoanemonin -36.264221 -46.428577 10.164358 protrifenbute -1.52924 -22.17329 20.644051 proxan -6.0560699 -27.801617 21.745546 proxibarbal -157.3495 -157.75941 0.40991628 prucalopride -110.8928 -83.715881 -27.17692 prunetin -127.0039 -126.23185 -0.77205312 pruvanserin 16.96171 13.54719 3.4145207 PS-15 -7.0393801 9.7085342 -16.747915 pseudaconitine -382.84296 -396.09686 13.253909 pseudopelletierine -55.25333 -51.509911 -3.7434177 PSI-7977 -432.6636 -437.94431 5.2806935 psilocin -12.58051 -11.833055 -0.74745548 psilocybin -215.09129 -227.30688 12.215591 psoralen -49.37421 -56.101303 6.7270913 pterostilbene -39.395611 -50.548889 11.153279 pterulone -21.51326 -26.32579 4.8125296 puerarin -289.10211 -303.96994 14.867844 pulegone -57.405998 -59.685066 2.2790661 1H-purine 62.274361 63.590893 -1.3165313 purpurin -135.5536 -122.09606 -13.457536 putreanine -110.9626 -112.26959 1.3069927 putrescine -14.67485 -11.753804 -2.9210455 sonolisib -232.27451 -245.17165 12.897145 pydanon -184.1432 -207.91566 23.772463 pymetrozine 117.5726 72.106079 45.466522 pyocyanine 41.8699 36.781872 5.0880284 pyrabactin 23.13747 19.753765 3.3837044 pyracarbolid -48.472969 -48.515587 0.042615768 pyraclofos -102.8864 -103.73591 0.8495062 pyraclostrobin -8.0962496 0.49769148 -8.5939417 pyraflufen-ethyl -236.5211 -238.45967 1.9385675 pyramat -68.553917 -67.985687 -0.56823432 pyrametostrobin -15.97501 -19.423965 3.4489553 2H-pyran -8.3155203 -5.1161451 -3.1993747 4H-pyran -9.9569397 -14.491717 4.5347772 pyraoxystrobin -43.16787 -56.707188 13.539318 pyrazinamide 1.28719 1.0796714 0.20751864 pyrazine 39.33255 39.665592 -0.33304331 pyrazolate -63.367378 -74.84127 11.473893 pyrazole 48.831051 51.698929 -2.8678777 pyrazolidine 14.7719 9.0184536 5.7534466 3-pyrazolone 7.4675298 -5.0740714 12.541601 5-pyrazolone 0.01111 -16.65337 16.664478 beta-Pyrazol-1-ylalanine -36.329559 -31.699587 -4.6299729 pyrazophos -173.33929 -176.32576 2.9864569 pyrazosulfuron ethyl -177.6199 -174.00009 -3.6198089 pyrazoxyfen -16.33061 -22.0513 5.7206903 pyresmethrin -126.9834 -124.84597 -2.1374326 pyrethrin II -139.19279 -136.24207 -2.9507298 pyribenzoxim -82.658241 -78.756714 -3.9015253 pyributicarb 2.7065699 -11.456029 14.1626 pyrichlor -31.66968 -18.938946 -12.730735 pyridafol 33.599369 37.808994 -4.2096238 pyridalyl -213.0672 -227.33388 14.266674 pyridaphenthion -119.1141 -118.29202 -0.82207584 pyridate -18.3445 -29.168335 10.823835 pyridazine 56.010181 59.534325 -3.5241458 pyridine 30.407391 31.099802 -0.69241226 2-pyridinecarbonitrile 67.069908 61.857601 5.2123103 2-pyridineethanol -21.116779 -35.955612 14.838834 2-pyridinemethanol -12.92635 -16.514425 3.5880754 pyridinitnil 34.69746 44.113613 -9.4161549 pyridosine -129.59019 -166.3895 36.79929 pyridostigmine bromide -52.934528 -62.217926 9.2833948 pyridoxal -96.146111 -95.964874 -0.18123715 pyridoxal 5-phosphate -306.32721 -307.39502 1.0678116 pyridoxamine -66.821068 -63.90723 -2.9138389 pyridoxamine phosphate -274.09091 -273.28342 -0.80748433 4-pyridoxic acid -157.2238 -154.30544 -2.9183705 pyridoxine hydrochloride -135.34061 -130.82283 -4.5177698 2-pyridylacetonitrile 60.55352 56.391857 4.161664 pyrifenox 61.42712 57.768505 3.6586142 pyrifluquinazon -347.61639 -358.94266 11.326244 pyriftalid -84.550301 -73.275566 -11.274736 pyrimethamine 34.84832 33.350346 1.4979738 pyrimethanil 44.150162 43.627537 0.52262485 pyrimidine 37.97744 39.665592 -1.6881533 pyriofenone -137.90981 -140.01588 2.1060889 pyrisuccideanol -241.3746 -230.77422 -10.600384 pyrithiobac -91.818932 -93.77446 1.9555293 pyrithione 34.501549 0.68829763 33.813251 pyrithyldione -73.934624 -70.321022 -3.6136005 pyritinol -129.078 -108.19986 -20.878139 pyrocatechol -63.225231 -63.514488 0.28925905 pyrogallol -108.8113 -103.27011 -5.5411887 L-pyroglutamic acid -136.1925 -134.63818 -1.5543193 pyrolan -5.0166798 -5.2649193 0.24823938 2-pyrone -50.73325 -62.055393 11.322144 4-pyrone -41.19072 -51.51149 10.320769 pyroquilon -21.682819 -10.957541 -10.725279 pyrovalerone -37.640942 -36.245804 -1.3951359 pyroxsulam -197.71831 -212.90709 15.188788 pyroxychlor -34.861252 -26.443892 -8.4173594 pyroxyfur -30.289209 -28.710789 -1.5784222 pyrrole 27.11182 44.515141 -17.40332 pyrrole-2-carboxylic acid -66.685661 -51.491646 -15.194013 pyrrolidine -11.65193 -4.4506664 -7.2012639 2-pyrrolidone -48.57095 -45.429001 -3.1419477 alpha-pyrrolidinopentiopheno-28.587191 -30.78006 2.1928701 alpha-pyrrolidinopropiopheno-20.49921 -19.848572 -0.65063775 pyrrolidone carboxylic acid -136.2408 -134.63818 -1.6026193 1-pyrroline 8.1148005 10.855847 -2.7410474 2-pyrroline 12.64337 17.14118 -4.4978089 3-pyrroline 16.075911 17.14118 -1.0652691 pyrrolnitrin 35.079769 43.352329 -8.2725592 pyruvate -158.0052 -148.35233 -9.6528749 pyrylium 172.4792 120.95258 51.526627 quaternium-10 55.605431 25.578197 30.027233 quaternium-24 -98.155098 -13.866497 -84.288605 quazepam -91.290176 -99.201004 7.9108229 quercetin -213.3038 -215.29956 1.9957672 quetiapine 4.6574602 -3.2893422 7.9468021 quinacetol -32.844471 -30.744747 -2.0997226 quinacillin -153.8047 -145.19603 -8.6086712 quinaldine 38.676991 39.406143 -0.72915471 quinalphos -108.0491 -110.57949 2.5303907 quinazamid 2.66749 -3.419013 6.086503 quinazoline 54.571861 57.987907 -3.416049 quinbolone -33.269951 -69.644775 36.374825 quinclorac -50.105679 -49.480011 -0.62566829 quinconazole 85.420059 86.994102 -1.5740418 quinfamide -96.734749 -103.5626 6.8278489 quinic acid -275.987 -252.07849 -23.908506 quinidine -18.26668 -9.6407623 -8.6259174 quinine -15.17276 -9.6407623 -5.5319977 quinmerac -53.73177 -50.700825 -3.0309441 quinocide -9.2244396 -3.4362643 -5.7881756 quinoline 47.570122 49.422119 -1.851998 quinolinic acid -139.078 -150.35558 11.277581 8-quinolinol 5.1071801 6.7927103 -1.6855302 quinolizidine -27.85672 -16.472872 -11.383847 4H-quinolizine 56.039131 49.524441 6.5146904 quinone -31.534929 -41.670719 10.13579 quinoxaline 56.200802 55.595047 0.60575253 quinoxyfen -7.2673898 -7.4145818 0.14719194 quinuclidine -12.70805 -5.5413842 -7.1666656 3-quinuclidinol -52.767189 -45.297009 -7.4701834 3-quinuclidinol acetate este-92.80835 -86.963142 -5.8452101 quinupramine 51.87587 59.3265 -7.4506311 quisinostat 25.18162 34.895519 -9.7138996 quisqualamine -79.100243 -82.892967 3.7927256 quisqualic acid -167.0799 -169.53893 2.4590302 quizalofop-P-tefuryl -117.2693 -115.79007 -1.4792303 R-25788 -11.95074 -3.5101542 -8.4405861 R-30490 -39.088558 -37.285065 -1.803495 R 33865 -138.5069 -135.4404 -3.0664999 R86183 100.4281 54.838673 45.589428 rabacfosidine -212.65089 -231.55614 18.905233 rabenzazole 82.272903 83.129219 -0.85632014 rabeprazole -32.6021 -30.479021 -2.1230783 racefemine -3.03987 -2.8785286 -0.16134137 racivir -116.9392 -126.07152 9.1323175 ractopamine -104.5535 -106.16686 1.6133642 radezolid -45.438229 -34.889378 -10.548853 radicinin -160.6512 -175.03011 14.378903 raffinose -686.75293 -674.29736 -12.45551 ralfinamide -74.784889 -52.906414 -21.878477 raltegravir -133.29761 -139.46695 6.169354 raluridine -193.33411 -207.72905 14.394953 ramatroban -145.30341 -132.01398 -13.289425 ramelteon -76.612541 -68.74025 -7.8722897 ranimustine -231.2485 -236.95381 5.7053137 ranitidine -1.85675 -14.797381 12.940632 ranunculin -308.43631 -309.36966 0.9333576 rapastinel -260.36029 -234.82243 -25.53787 raphanin 22.173691 16.760818 5.4128709 raspberry ketone -73.424698 -70.070953 -3.3537488 ravoxertinib 14.16533 2.161041 12.004289 raxatrigine -69.61972 -43.065643 -26.554077 razoxane -161.2149 -167.30757 6.0926776 razupenem -78.214996 -88.774628 10.55963 RCS-4 -24.555639 -25.892908 1.3372685 RCS-8 -37.279041 -26.267569 -11.011471 rebamipide -111.9867 -98.962624 -13.024079 rebastinib 0.98284 10.640546 -9.6577053 reboxetine -55.279308 -69.343292 14.063983 recilisib -92.512871 -98.83168 6.3188138 reductic acid -116.6338 -111.86759 -4.7662091 regadenoson -96.298157 -82.839226 -13.458934 regrelor disodium -457.85931 -472.66507 14.805774 reldesemtiv 30.26195 -9.4650354 39.726986 relenopride -169.54289 -187.29431 17.751408 remifentanil -38.970631 -37.285065 -1.685565 remoxipride -89.069641 -91.252312 2.182672 repaglinide -151.0862 -149.78529 -1.3009087 reparixin -117.2145 -109.88788 -7.3266253 reposal -121.3238 -113.12023 -8.2035685 repretinib -17.75605 -7.5886545 -10.167396 resazurin 5.3280201 1.8951039 3.4329162 resiquimod -39.545361 -28.668222 -10.877137 resorantel -8.5099497 -63.118793 54.608841 resorcinol -67.216881 -70.051743 2.8348651 resveratrol -74.231354 -72.82058 -1.4107702 retigabine -80.30114 -73.713188 -6.5879507 retinal (all-trans) -11.40357 -10.70993 -0.69363934 11-cis retinal -10.81564 -10.70993 -0.10570933 9-cis-retinoic acid -67.330116 -65.385452 -1.9446701 retinyl acetate -68.074142 -63.671478 -4.4026608 retinyl palmitate -142.2061 -141.18524 -1.0208595 retinyl propionate -72.378563 -65.744484 -6.6340766 retronecine -78.854858 -75.211861 -3.6429992 rezatomidine 38.209351 53.153488 -14.944137 RH-5849 -7.5137401 -7.3202729 -0.19346723 alpha-L-rhamnose -224.4164 -222.16364 -2.2527592 rhizobitoxine -130.66479 -140.12199 9.4571867 rhodanine -0.08783 -1.8055125 1.7176826 rhodethanil 48.734699 57.043655 -8.3089561 rhodinol -69.948349 -83.819382 13.871036 rhodotorulic acid -195.399 -234.87617 39.47718 rhodoxanthin 42.113911 4.5028143 37.611095 rhubafuran -32.763088 -31.116104 -1.6469854 rhubarb oxirane 91.946739 -23.691261 115.638 rhubarb pyran -24.085779 -34.40654 10.320762 ribavirin -152.1924 -133.68001 -18.51239 ribociclib 44.751289 64.661079 -19.909788 riboflavin -213.1154 -209.04324 -4.0721536 riboflavin phosphate -410.14941 -375.87717 -34.272232 D-ribose -225.2823 -216.69789 -8.584403 D-ribose-5-phosphoric acid -427.86151 -421.63611 -6.2253809 D-ribulose -213.5356 -216.69789 3.1622968 ribulose-5-phosphate -427.65121 -424.84171 -2.8095038 ricolinostat -8.6815205 -5.4142509 -3.2672691 trigonelline 100.2744 113.27115 -12.996753 rigosertib -231.3555 -236.11874 4.7632504 rilmenidine 40.312359 -1.4859902 41.798351 riluzole -145.655 -129.82741 -15.827599 rimantadine -37.496361 -17.563591 -19.93277 rimcazole 36.710369 38.260384 -1.5500121 rimegepant -105.8256 -94.454002 -11.371595 rimonabant 56.976601 53.920509 3.0560918 rimsulfuron -165.2027 -180.60602 15.403312 risedronic acid -376.00381 -359.13608 -16.867725 rislenemdaz -79.27816 -78.284439 -0.99372101 ritipenem -199.47141 -203.04813 3.5767245 rivanicline 35.40218 37.798397 -2.3962183 rivaroxaban -123.3584 -119.56213 -3.7962651 rivastigmine -69.962158 -70.850822 0.8886621 rivoglitazone -65.767357 -44.663895 -21.103468 rizatriptan 83.894997 91.80851 -7.9135127 Ro-247429 82.278214 98.318497 -16.040287 robalzotan -80.885338 -100.3544 19.469061 robenidine 134.0132 152.68135 -18.668146 rofecoxib -70.53772 -78.540359 8.0026388 rolapitant -352.17749 -353.56732 1.3898335 rolicyprine -30.339661 -42.839951 12.50029 rolipram -114.5238 -112.3415 -2.1822982 rolziracetam -89.464409 -81.605377 -7.8590307 romandolide -182.8851 -182.80569 -0.079411618 ropivacaine -48.758739 -41.519535 -7.2392063 roquinimex -52.133801 -38.958893 -13.174908 rosabulin 41.977051 69.6782 -27.701153 R-roscovitine 11.69349 10.543989 1.1495011 rose absolute pentanol -48.78812 -58.701523 9.9134035 rose carboxylate -106.2892 -99.6978 -6.591404 roseonine -118.0242 -124.61365 6.5894456 rosiglitazone -44.612228 -36.132057 -8.4801722 rosiptor -104.4178 -125.49427 21.076473 rosmarinic acid -280.91791 -269.29572 -11.622196 rosoxacin -57.909569 -53.890194 -4.0193744 rotigaptide -348.2731 -335.74973 -12.523371 rotigotine -12.77493 -9.0296202 -3.7453103 roxadustat -139.1373 -128.98689 -10.150414 roxatidine acetate -152.8511 -147.40654 -5.4445624 roxibolone -209.3513 -205.61734 -3.7339568 rubrocurcumin -360.96051 -360.96051 8.2422957E-12 rucaparib -19.545589 -14.971749 -4.5738401 rufinamide -31.113411 1.5661448 -32.679554 rufloxacin -109.7737 -98.475143 -11.298556 rupatadine 76.94989 82.473686 -5.5237951 rutin -597.52032 -587.60809 -9.9122343 rutinose -434.99649 -431.49368 -3.5028169 ruxolitinib 119.3467 121.23414 -1.8874404 S-2720 -10.74021 -30.202805 19.462595 S-3307 27.447889 20.753508 6.6943827 S-3552 -41.619061 -36.439968 -5.179091 S-88 -33.774281 -30.883417 -2.8908632 sabinene -36.851131 -49.615879 12.76475 saccharin -74.112587 -65.237343 -8.8752499 saccharopine -296.0217 -294.43741 -1.5842831 sacubitril -195.1322 -191.35704 -3.7751579 safinamide -69.685829 -55.771938 -13.913894 safrole -27.60605 -29.372152 1.7661028 sagopilone -168.6582 -213.39359 44.735382 saijunmao 42.31778 58.255692 -15.93791 salacetamide -100.0905 -99.679543 -0.41096085 salbutamol -122.3954 -120.19398 -2.2014179 salclobuzate sodium -267.76221 -290.11157 22.349386 salclomide -134.3342 -134.94412 0.60992634 salen 9.6887703 -1.895965 11.584735 salicyl alcohol -69.149559 -65.711601 -3.4379549 salicylaldehyde -52.43557 -50.40509 -2.0304787 salicylamide -60.105721 -56.6833 -3.4224207 salicylamide O-acetic acid -135.4361 -138.8885 3.4523966 salicylanilide -33.096958 -27.747799 -5.3491607 salicylic acid -109.1486 -109.14049 -0.0081097167 4-salicyloylmorpholine -96.586952 -92.958466 -3.6284835 salicylsulfuric acid -229.8475 -233.6712 3.8237054 salinazid 90.837097 22.823023 68.014076 salirasib -67.959641 -63.351933 -4.6077065 salsalate -153.7403 -156.19061 2.4503093 salverine -34.927601 -40.950191 6.0225921 salvinorin A -296.42651 -295.65961 -0.76690596 samidorphan -115.07 -137.26033 22.190336 sandal hexanol -87.341476 -77.640289 -9.7011909 sandal pentanol -85.515228 -82.828468 -2.6867607 sanguinarine 194.5928 194.5928 5.9372951E-11 SAN 380H -15.17783 -23.82136 8.6435299 Sankyo triazole 40.545601 26.219252 14.326349 santonin -102.9031 -90.795601 -12.107498 sapacitabine -208.3205 -218.86092 10.540409 sapanisertib 77.855164 72.921959 4.9331989 sapropterin -106.1547 -91.639183 -14.515516 saracatinib -94.679604 -104.29685 9.6172504 sarafloxacin -133.7774 -126.94057 -6.8368316 sarcosine -95.731583 -98.409996 2.6784124 sarin -213.07021 -203.42232 -9.6478796 sarizotan 73.70578 -3.7995954 77.505379 sassafras acetate -1.17014 -19.179483 18.009344 saxagliptin -43.37812 -39.996284 -3.3818338 saxitoxin 211.0143 178.64877 32.365532 AT9283 44.86702 32.323853 12.543169 SB 202190 22.4533 32.111961 -9.6586609 SB 203580 41.62302 46.63295 -5.0099282 SC 0858 -25.37664 -40.246803 14.870165 schradan -239.2298 -229.62393 -9.6058617 sclareolate -159.6927 -168.31796 8.6252651 scopolamine -96.359703 -115.30875 18.949051 SD-169 4.2087402 9.9264221 -5.7176824 sebuthylazine 0.62234998 14.875269 -14.252919 secbumeton -34.188431 -25.725885 -8.4625444 secnidazole -41.060471 -29.932949 -11.127522 secologanin -374.4339 -374.14487 -0.28902501 sedamine -37.341129 -37.637672 0.29654327 sedaxane -17.258301 -66.180222 48.921921 segesterone acetate -154.1985 -141.26021 -12.938287 seladelpar -308.16211 -307.38251 -0.77959508 selenocystathionine -211.59309 -190.51147 -21.081623 selenocysteine -90.145592 -95.471657 5.3260665 L-selenomethionine -114.2582 -106.40314 -7.8550558 selenomethylselenocysteine -111.1576 -100.9374 -10.2202 seletracetam -133.6004 -149.67601 16.075611 selexipag -74.578461 -84.422203 9.8437424 seliciclib 11.29743 10.543989 0.75344115 gamma-selinene -21.24651 -22.054243 0.8077327 selinexor -187.6212 -182.7899 -4.8312936 selodenoson -119.6711 -99.47596 -20.195145 selumetinib -38.794701 -47.897476 9.1027756 semagacestat -151.4693 -145.00862 -6.460681 sembragiline -109.9945 -105.4324 -4.5621047 semaxanib 9.6992798 4.2143583 5.4849215 semiamitraz 22.26857 26.518557 -4.2499862 senicapoc -34.637291 -32.170097 -2.4671912 sepiapterin -66.172882 -57.644184 -8.5286961 sergliflozin etabonate -325.6062 -321.29105 -4.3151612 D-serine -137.1823 -135.22728 -1.9550213 L-serine -138.92821 -135.22728 -3.7009213 serinol -91.333763 -93.802681 2.4689205 serlopitant -384.57269 -370.03003 -14.542672 serotonin -7.72368 -9.3868399 1.6631595 sertindole -27.710131 -6.4002953 -21.309835 sertraline 27.521549 35.115524 -7.5939741 sesamin -150.5368 -133.10561 -17.431189 sesamol -83.812439 -88.399292 4.5868497 sesamolin -188.6073 -168.25958 -20.347715 setipiprant -82.932678 -77.797554 -5.1351233 sevoflurane -404.7851 -409.49689 4.7117801 shikimic acid -212.96181 -210.57126 -2.390547 shogaol -114.6141 -111.93546 -2.678643 sibenadet -135.907 -136.56415 0.65714657 sibutramine -1.12409 -18.524212 17.400124 siduron -35.782749 -32.089142 -3.6936076 siglure -103.8866 -104.06574 0.17914595 silabenzene 39.260769 -12.901039 52.161808 silafluofen -93.606453 -113.74293 20.136475 silicic acid, disodium salt -511.5162 -500.00095 -11.515268 silole 35.075039 -4.38903 39.464069 3H-silole 16.07659 16.791059 -0.71447039 silthiofam -50.26009 -55.161282 4.9011917 simazine 11.63757 25.806757 -14.169188 simeconazole -54.05072 -75.790764 21.740042 simenepag -176.6815 -166.0215 -10.659999 simenepag isopropyl -179.4182 -173.74747 -5.6707344 simetryn 19.908079 28.190685 -8.2826061 sinapinic acid -164.4341 -157.0336 -7.4005036 sinapyl alcohol -124.3257 -117.66459 -6.6611094 sinefungin -167.0224 -155.67465 -11.347744 sinigrin -404.6521 -404.6521 -3.4674486E-12 sinomenine -148.7065 -159.35963 10.653136 sintofen -105.0188 -92.738831 -12.279969 sisapronil -276.64841 -296.55261 19.904211 sitaxsentan -75.983681 -76.119255 0.1355772 sitravatinib -60.8643 -55.166607 -5.6976933 sivelestat -231.489 -230.46974 -1.019258 sivifene 11.24676 26.03488 -14.788119 SK-3185 8.4105396 8.0419998 0.36854053 skatole 33.083939 33.973564 -0.88962471 sobetirome -158.02721 -149.0016 -9.0255966 sobuzoxane -416.2103 -419.0929 2.8826072 sodelglitazar -243.20171 -228.8217 -14.379998 sodium acetate -197.9043 -194.77118 -3.1331203 sodium aluminosilicate -334.0332 -334.0332 3.4162895E-11 sodium arsanilate -106.0131 -106.0131 -4.2476245E-11 sodium arsphenamine 150.0869 150.0869 4.5162096E-11 sodium benzoate -163.67101 -175.99142 12.320421 sodium bicarbonate -249.86929 -231.10252 -18.766779 sodium bifluoride -175.16589 -175.16589 1.7337243E-12 sodium bisulfate -296.38281 -271.62613 -24.756676 sodium carbonate -320.6283 -363.84106 43.212765 sodium chloride -133.6091 -156.89381 23.284706 sodium citrate -424.52579 -440.39807 15.872261 sodium cocoate -250.8354 -299.61395 48.778557 sodium cocoyl isethionate -371.70029 -397.31589 25.615601 sodium cumenesulfonate -218.942 -216.23787 -2.7041359 sodium dehydroacetate -259.32941 -260.47766 1.1482649 sodium dithionite -354.87259 -361.64017 6.7675557 sodium dodecyl diphenyl oxid-373.6676 -386.22809 12.560502 sodium fluoroacetate -124.5647 -265.61584 141.05113 sodium gluconate -426.81271 -418.0423 -8.770401 sodium glycerophosphate -480.09589 -480.09589 1.4495072E-11 sodium glycolate -233.4617 -255.27325 21.811554 sodium hydride -524.84802 -524.84802 -1.5916157E-12 sodium hydroxymethane sulfon-266.39859 -276.78052 10.381906 sodium isethionate -278.02881 -278.02881 3.3537617E-12 sodium lactate -243.5144 -254.16843 10.65403 sodium laurate -250.7959 -299.61395 48.818058 sodium laureth-2-sulfate -424.2074 -421.13086 -3.0765257 sodium lauroyl isethionate -371.68301 -397.31589 25.6329 sodium lauroyl sarcosinate -290.11151 -346.23459 56.123104 sodium lauryl sarcosinate -251.218 -293.63876 42.42075 sodium lauryl sulfate -347.28421 -342.30225 -4.9819636 sodium lauryl sulfoacetate -369.40671 -397.31589 27.909199 sodium metabisulfite -389.23419 -393.54517 4.3109665 sodium metasilicate -352.89969 -368.88245 15.98275 sodium methanearsonate -237.15581 -247.31989 10.164083 sodium methylparaben -196.6068 -211.11983 14.513031 sodium methyl 2-sulfolaurate-328.40509 -353.95026 25.545168 sodium myristyl sulfate -356.0936 -352.7926 -3.3009853 sodium nitrate -157.2198 -156.37947 -0.84033245 sodium octoxynol-2 ethane su-355.41391 -362.33249 6.9185834 sodium octyl sulfate -323.056 -321.32147 -1.7345208 sodium octyl sulfonate -270.37079 -271.06409 0.6932857 sodium omadine -78.843628 -52.630726 -26.212904 sodium oxybate -2211.8989 -534.90424 -1676.9948 sodium palmitate -272.5293 -329.70636 57.177059 sodium pentachlorophenate -25.954969 -94.01754 68.062569 sodium percarbonate -411.52301 -424.00192 12.47893 sodium peroxydisulfate -522.99323 -496.1813 -26.811899 sodium persulfate -560.71692 -524.40253 -36.3144 sodium propionate -92.808144 -212.37134 119.5632 sodium pyroglutamate -237.6037 -239.72746 2.1237576 sodium pyrophosphate -803.60931 -778.2002 -25.409101 sodium saccharin -188.3831 -164.68623 -23.696869 sodium salicylate -216.49831 -221.05713 4.558835 sodium sesquicarbonate -577.55621 -558.98975 -18.56645 sodium sorbate -166.96471 -199.93535 32.970654 sodium sulfate -383.20239 -372.59872 -10.603673 sodium sulfite -317.57169 -328.76016 11.188478 sodium tetraborate -758.46082 -776.21924 17.758432 sodium tetrathiocarbonate -200.42751 -227.57381 27.146301 sodium thioglycolate -185.2905 -230.2132 44.922691 sodium toluenesulfonate -209.5995 -205.92911 -3.6703978 sodium xylenesulfonate -215.5235 -211.08348 -4.4400167 sofinicline 34.18721 43.685661 -9.4984522 sofosbuvir -429.85269 -437.94431 8.0915937 sofpironium bromide -193.5901 -139.46494 -54.125164 solan -54.130508 -47.211376 -6.9191327 solcitinib 249.2888 238.73891 10.549892 solifenacin -33.72147 -26.893753 -6.8277168 solriamfetol -59.195019 -56.188004 -3.0070159 Solvent Orange 2 60.79924 51.952347 8.8468933 Solvent Red 164 138.7981 117.16295 21.635153 Solvent Red 23 137.83009 117.16295 20.667152 Solvent Red 26 113.155 100.76572 12.389285 sorafenib -179.1154 -168.69292 -10.422483 sorbic acid -71.898987 -76.486214 4.5872273 sorbitan -220.92419 -218.57019 -2.3540156 sorbitol -274.95761 -277.22577 2.2681766 sorbose -260.73151 -261.91925 1.187763 sorivudine -208.27609 -222.1127 13.836599 sotagliflozin -163.8365 -162.43228 -1.4042184 sotalol -106.7441 -103.27605 -3.4680564 sotirimod 43.565868 53.794601 -10.228732 sotolon -118.6253 -117.84523 -0.78006858 sotrastaurin 49.798981 40.920261 8.8787174 soulattrolide -127.8929 -133.49196 5.599061 sparteine -18.377451 -18.954124 0.57667476 spasmolytol -45.779411 -53.536247 7.7568388 spebrutinib -43.353489 -38.225197 -5.128293 spermidine -21.00223 -20.147661 -0.85456938 spermine -27.587009 -28.541517 0.95450687 sphingosine -148.3306 -149.76489 1.4342996 spilanthol -31.791349 -38.476173 6.6848245 spiramide -64.774742 -56.891491 -7.8832493 spirilloxanthin 17.074039 1.9087335 15.165306 spirodiclofen -159.1472 -142.89615 -16.251045 spiro[1,3-dioxolane-2,8'(5'H-107.1101 -95.628189 -11.481914 spirogermanium -59.865898 -60.111713 0.24581514 spiroiminodihydantoin -84.780319 -91.562592 6.7822738 spiromesifen -167.1467 -145.33778 -21.808918 spironolactone -163.37241 -161.3138 -2.05861 spiropentane 43.213848 -2.6132722 45.827122 spizofurone -56.30806 -70.458122 14.150065 squalamine -310.76169 -305.83118 -4.9305186 squalane -165.2482 -169.8699 4.6216984 SR1 70.202522 66.474876 3.7276459 SSF 126 -0.93286997 1.4925442 -2.4254141 stachydrine -55.72242 -53.435905 -2.286516 stavudine -133.1539 -126.93941 -6.2144952 stearamine DEA -191.0618 -182.752 -8.3097992 stearoyl chloride -139.0134 -154.04959 15.036191 stearyldimethylamine -101.4387 -98.514671 -2.9240251 N-stearyltrimethylenediamine-104.0374 -104.67145 0.6340515 stendomycidin -77.320747 -68.177223 -9.143528 steviol -138.9101 -138.0368 -0.87329829 stilbamidine 99.743958 100.19182 -0.44785857 cis-stilbene 65.626328 66.058052 -0.43172449 trans-stilbene 61.239799 66.058052 -4.8182545 stizolobic acid -228.1226 -240.27972 12.157122 stizolobinic acid -227.35789 -240.27972 12.921822 Stoddard solvent -67.000832 -66.02076 -0.98006678 streptolidine -117.9289 -124.61365 6.6847453 streptolydigin -296.89539 -310.04099 13.14559 streptonigrin -202.97279 -177.2574 -25.715401 streptozocin -232.03729 -264.95007 32.912758 strobilurin A -59.91066 -71.607964 11.697303 strobilurin B -101.1451 -111.00993 9.8648252 strobilurin G -160.9279 -187.09892 26.171021 styrene 39.189968 41.128857 -1.9388864 SU5402 -83.008698 -87.440041 4.4313402 subathizone 33.952099 22.081017 11.871084 succinic acid -193.72189 -195.99767 2.2757685 succinic anhydride -127.369 -123.30754 -4.0614629 succinimide -87.827637 -86.407341 -1.4203017 succinobucol -225.8557 -232.11823 6.2625289 O-Succinylhomoserine -275.39981 -272.25745 -3.1423483 succinyl peroxide -281.82159 -280.23575 -1.5858411 succinylsulfathiazole -125.6712 -115.62534 -10.045861 suclofenide -93.643311 -85.184135 -8.4591713 sucralose -363.7063 -363.76334 0.057044301 sucrose octaacetate -784.23541 -765.46674 -18.768675 Sudan I 68.311508 57.418091 10.893419 Sudan II 51.35199 46.486603 4.865387 Sudan III 135.7364 117.16295 18.573454 Sudan IV 120.6472 106.23146 14.415741 Sudan Orange G 2.0743101 -7.0382609 9.1125708 Sudan Red 7B 175.3895 149.30034 26.089165 Sudan Red G 32.254059 20.499039 11.755021 Sudan Yellow 3G 95.142929 76.416946 18.725986 sulbactam -159.58971 -174.15366 14.563961 sulbenicillin -59.22823 -193.89507 134.66684 sulbentine 100.0995 97.778336 2.3211613 sulcatol -67.831451 -63.996731 -3.8347194 sulcofuron -125.4354 -114.38583 -11.049575 sulconazole 73.608711 86.941765 -13.333057 sulcotrione -149.9987 -163.57758 13.578883 sulfabromomethazine -9.6375999 -14.374723 4.7371235 sulfacetamide -91.589508 -86.740677 -4.8488326 sulfachlorpyridazine 16.622721 19.798515 -3.1757958 sulfacytine -55.735741 -56.258591 0.52284968 sulfadiazine -3.15411 -2.4630785 -0.69103152 sulfadiazine sodium -121.0244 -109.93109 -11.093307 sulfadicramide -80.439453 -72.152374 -8.2870798 sulfadimethoxine -85.507278 -76.94014 -8.5671387 sulfadoxine -74.048264 -75.678459 1.6301956 sulfaethidole 19.441839 19.96414 -0.5223003 sulfaguanidine -22.193581 -22.345968 0.15238889 sulfaguanole -35.873032 -25.948347 -9.9246826 sulfalene -38.84211 -39.465611 0.62349933 sulfamerazine sodium -130.5498 -119.6357 -10.914096 sulfameter -30.413759 -40.978645 10.564886 sulfamethazine -20.795019 -21.872299 1.077279 sulfamethizole 24.20109 24.807158 -0.60606813 sulfamethomidine -52.52705 -51.563587 -0.96346211 sulfamethoxazole -13.20182 -11.579311 -1.6225088 sulfamethoxypyridazine -21.291929 -17.440016 -3.8519144 sulfamethylthiazole -5.75913 5.4738398 -11.232969 sulfametrole -46.438301 -60.756416 14.318114 sulfamidochrysoidine 19.801241 23.323547 -3.5223074 sulfamidopyrine -199.01379 -204.9346 5.920795 sulfanilamide -46.654812 -39.724213 -6.9305959 sulfanilamidosalicylic acid -153.09731 -146.17207 -6.9252238 sulfanilic acid -99.615822 -87.638893 -11.976927 2-p-sulfanilylanilinoethanol-56.527729 -71.131409 14.60368 sulfabenzamide -51.349079 -50.534748 -0.81433356 N'-sulfanilylsulfanilamide -82.577744 -72.867332 -9.7104092 1-sulfanilyl-2-thiourea -9.2671299 -9.3646822 0.097551957 sulfanilylurea -80.889618 -77.412407 -3.4772124 N-sulfanilyl-3,4-xylamide -72.622757 -60.84351 -11.779252 sulfanitran -65.922707 -55.432617 -10.490093 sulfaperine -13.37138 -7.6174593 -5.7539206 sulfaproxyline -103.2785 -101.94154 -1.3369535 sulfapyrazine -1.21453 -0.070216946 -1.1443131 sulfapyrazine sodium -117.9953 -117.9953 6.2712502E-11 sulfapyridine -9.36936 -8.4803267 -0.88903356 sulfapyridine sodium -118.2396 -115.94834 -2.2912583 sulfarside -162.39841 -158.9062 -3.4921982 sulfarsphenamine 88.797668 88.797668 1.2093437E-11 sulfasalazine -85.960953 -99.639053 13.678103 sulfasomizole -17.17697 -15.206888 -1.9700822 sulfasymazine -23.497049 -24.24194 0.74488878 sulfathiazole 3.7212501 16.60219 -12.880939 sulfathiazole sodium -117.5844 -117.5844 -5.8392402E-11 sulfatolamide -56.71524 -48.179691 -8.5355492 sulfentrazone -61.459728 -66.971863 5.5121346 sulfinpyrazone 10.81179 -9.7146988 20.526489 B-Sulfinyl-a-aminopropionic -172.40919 -162.93456 -9.4746408 sulfisomidine -21.561621 -24.029667 2.4680467 sulfisoxazole -3.4356101 -5.2462564 1.8106465 sulfluramid -883.4054 -893.71558 10.310158 B-Sulfo-a-aminopropionic aci-213.5199 -202.69019 -10.829719 sulfolane -75.043694 -79.761261 4.7175727 sulfometuron-methyl -128.9639 -133.93826 4.9743652 sulfonethylmethane -133.4828 -181.12434 47.641544 sulfoniazide -53.274189 -40.748524 -12.525664 sulfonmethane -133.0399 -176.28133 43.241425 sulforaphane -3.15013 -10.672815 7.5226855 sulfosulfuron -152.5955 -152.03224 -0.56325829 sulfotep -307.70999 -288.7402 -18.969784 sulfoxaflor -97.428452 -125.8054 28.376944 sulfoxamine 84.632378 74.448242 10.184137 sulfoxone sodium 34.184471 34.184471 -4.1843862E-11 sulfur 6.4119201 11.997859 -5.5859389 sulfuric acid -186.1989 -153.65013 -32.548767 sulfur mustard -23.512671 -24.046392 0.53372151 sulglycapin -169.96609 -173.89085 3.9247582 sulisobenzone -180.0544 -170.50929 -9.5451021 sulmarin -379.75 -374.79303 -4.9569616 sulopenem etzadroxil -241.5797 -228.69135 -12.888353 sulphon acid blue -543.40002 -509.62872 -33.77129 sulpiride -127.6827 -118.16546 -9.5172453 sulprofos -75.492111 -63.59486 -11.897251 sulthiame -111.389 -100.01505 -11.373946 sultropen -60.073021 -74.297447 14.22443 sunitinib -49.777531 -61.219723 11.442193 Sunset Yellow FCF -377.49631 -360.92004 -16.576267 suprofen -71.565582 -68.722076 -2.8435044 Surinamine -116.3266 -116.7431 0.41649488 sutezolid -134.0903 -119.06173 -15.028568 swep -75.738403 -69.774055 -5.964344 SYBR Green I 465.63959 464.13483 1.5047704 synephrine -69.717613 -71.908348 2.1907353 syringetin -245.0533 -238.53107 -6.5222297 syringic acid -181.6405 -176.18593 -5.4545717 tranexamic acid -116.3775 -110.05708 -6.3204236 T01132 -32.311668 -20.935894 -11.375777 2,4,5-T -114.9126 -113.48659 -1.4260099 tabernanthine 79.997322 4.8372016 75.160118 tabimorelin 27.165279 -29.896481 57.06176 tabtoxin -243.12399 -252.44031 9.3163147 tabtoxinine beta-lactam -159.78951 -169.46474 9.6752357 tacrine 169.61079 45.134781 124.47602 tafamidis -59.111301 -58.992592 -0.11870965 tafluprost -291.98199 -287.63431 -4.3477054 TAK779 139.7713 165.52419 -25.752892 talabostat -221.39819 -209.12462 -12.273586 talazoparib 57.743568 32.925488 24.818085 talbutal -119.5377 -123.46954 3.931838 talibegron -124.9253 -126.6619 1.736599 talniflumate -217.1799 -213.19687 -3.9830379 talotrexin -144.334 -144.41057 0.076567441 tametraline 40.34782 43.605385 -3.2575638 tamibarotene -110.3881 -103.9501 -6.4380002 tangerinol -112.5255 -112.3171 -0.2084026 tanzisertib -132.5058 -107.55666 -24.949142 tapentadol -50.912041 -53.395359 2.4833171 tapinarof -41.12207 -36.387676 -4.7343922 taprenepag -46.030602 -46.307018 0.27641654 taprenepag isopropyl -48.524899 -53.207573 4.6826735 taranabant -172.46919 -173.78589 1.3166914 tarenflurbil -93.446632 -88.66523 -4.7814007 taribavirin -94.138382 -94.701653 0.56327063 L-tartaric acid -268.40591 -261.8808 -6.5251093 tasidotin -258.3302 -255.24417 -3.0860262 tasimelteon -44.490269 -56.596306 12.106036 tasisulam sodium -152.4487 -152.4487 4.072831E-11 taurine -125.6334 -116.04422 -9.5891838 taurocholic acid -364.15741 -325.82117 -38.336224 taurolidine -109.5479 -113.65479 4.106895 tavaborole -155.88341 -161.12958 5.2461743 tazemetostat -118.6054 -99.028328 -19.57707 tazimcarb -58.180191 -58.180191 -1.4679813E-11 tazobactam -71.22451 -91.576393 20.351879 2,3,6-TBA -79.191032 -78.851028 -0.34000048 2,4,5-T-butomethyl -165.53419 -171.07422 5.5400167 2,4,5-T-butotyl -160.502 -162.689 2.18699 2,4,5-T-2-butoxypropyl -165.582 -171.07422 5.4922166 2,4,5-T-butyl -122.5529 -121.44875 -1.1041564 TDE 22.100719 23.054396 -0.95367521 TEA salicylate -256.19879 -194.32127 -61.877522 tebanicline 2.6447899 2.2452576 0.39953247 tebuconazole 2.3861899 -1.5240777 3.9102676 tebufenozide -39.269779 -29.183249 -10.086532 tebufenpyrad -7.4510798 -8.7861271 1.3350471 tebufloquin -111.9595 -108.99477 -2.964725 tebupirimfos -147.53281 -148.18513 0.65232873 tebutam -43.698952 -40.13903 -3.5599191 tebuthiuron 12.46027 18.019697 -5.5594273 tecalcet -12.641 -10.772359 -1.8686409 tecarfarin -453.06989 -449.07156 -3.9983296 tecastemizole 18.86726 43.493721 -24.626461 tecloftalam -99.981918 -101.00024 1.0183204 tecnazene -1.0044 3.6310585 -4.6354585 tecoram 162.17599 142.77126 19.404751 tecovirimat -139.62331 -149.87741 10.254112 tedisamil 28.47522 -8.0005121 36.475731 tedizolid -16.996969 -18.216131 1.2191616 tedizolid phosphate -222.09821 -225.53836 3.4401622 teflubenzuron -196.5813 -198.98117 2.3998647 2,4-D-tefuryl -106.564 -102.15631 -4.4076891 tefuryltrione -228.3297 -242.22276 13.893068 tegafur -149.1353 -151.28963 2.1543255 tegaserod 35.827789 49.376648 -13.548859 telaprevir -214.4025 -233.54547 19.142965 telapristone acetate -152.7829 -147.76418 -5.0187306 telatinib 28.025141 29.067137 -1.041996 telbivudine -197.6987 -199.8511 2.1524034 telmapitant -379.53699 -381.58768 2.0506678 telmisartan 32.528019 46.316551 -13.788533 telotristat -153.4133 -161.02434 7.6110406 temanogrel -45.363869 -50.441753 5.0778837 tembotrione -344.1109 -352.38199 8.2710972 temefloxacin -179.0885 -173.23688 -5.8516197 temephos -248.16901 -247.4646 -0.70439416 temocapril -140.9751 -142.59816 1.6230581 temocillin -217.1389 -227.48253 10.343633 temozolomide 20.755131 26.769302 -6.0141726 temsavir -9.3689804 -4.3782902 -4.9906898 temurin -98.843719 -96.540184 -2.3035381 tenatoprazole -23.841761 -30.78088 6.9391198 tenidap 5.2738099 17.104977 -11.831166 teniloxazine -17.098949 -15.610168 -1.4887818 teniposide -389.827 -358.85349 -30.973518 tenocyclidine 7.4094501 9.0304432 -1.6209934 tenofovir -177.6665 -177.29878 -0.36772075 tenofovir alafenamide -169.123 -179.28482 10.161819 tenonitrozole 39.662819 44.942703 -5.2798834 tenoxicam -52.943951 -50.107891 -2.8360584 tenuazonic acid -131.302 -121.82772 -9.4742823 TEPA 24.664351 9.2904606 15.37389 tepilamide fumarate -195.2337 -186.16742 -9.0662775 tepoxalin 2.41046 -15.308444 17.718904 tepraloxydim -110.1764 -106.74091 -3.4354887 teprenone -68.593292 -61.240284 -7.3530073 terallethrin -100.3032 -105.12579 4.8225837 terameprocol -125.3226 -125.98103 0.65843034 terbacil -88.630234 -85.185944 -3.4442842 terbequinil -85.551857 -69.678886 -15.872972 terbogrel 11.21833 -0.764211 11.982541 terbucarb -92.374481 -100.35484 7.9803562 terbufos -115.2834 -104.99368 -10.289718 terbumeton -32.951141 -25.725885 -7.2252545 terbutaline -133.4848 -134.59845 1.1136553 terbuthylazine 1.88315 14.875269 -12.992119 terbutryn 10.0874 17.881924 -7.7945237 terephthalic acid -154.58099 -154.76649 0.1854915 terfenadine -49.668819 -53.324577 3.6557572 teriflunomide -167.82269 -169.89656 2.0738671 terodiline 16.13674 15.243027 0.89371371 terofenamate -93.209259 -79.704353 -13.50491 cis-terpin -128.75771 -124.75975 -3.9979501 gamma-terpinene -8.5157404 -14.635478 6.1197381 terpineol acetate -106.3395 -113.83463 7.4951258 alpha-terpineol -69.525688 -69.697617 0.1719241 beta-terpineol -65.638458 -57.711426 -7.9270358 gamma-terpineol -74.067879 -69.697617 -4.370266 terpinolene -12.03702 -14.635478 2.5984583 tertatolol -76.89827 -67.965813 -8.9324608 2-tert-butylcyclohexyl aceta-127.1741 -128.32588 1.1517797 4-tert-butylcyclohexyl aceta-131.6279 -129.14114 -2.4867606 2-tert-butylcyclohexyloxybut-135.4108 -139.14388 3.7330723 2-tert-butylphenol -38.695621 -42.353214 3.6575947 4-tert-butylphenol -43.421921 -45.621841 2.1999226 (4-tert-butylphenyl)acetonit28.989981 28.355951 0.63402951 4-tert-octylphenol -60.769718 -67.484818 6.7150984 4-tert-pentylcyclohexanone -84.509567 -85.751289 1.2417194 tesaglitazar -238.8979 -236.65126 -2.2466443 testolactone -120.0247 -109.74545 -10.279251 testosterone -105.7991 -104.39356 -1.4055398 1-testosterone -106.5272 -94.796989 -11.730208 testosterone decanoate -188.1107 -191.97855 3.8678527 testosterone isocaproate -160.5128 -164.64983 4.137033 testosterone propionate -149.8248 -150.51277 0.68796784 testosterone undecanoate -193.6501 -197.44429 3.7941966 tetcyclacis 163.2471 188.08611 -24.839005 2,4,5-T-2-ethylhexyl -142.62601 -144.03819 1.4121863 tetraacetyl ethylene diamine-168.1387 -134.1144 -34.0243 1,3,5,7-Tetraazatricyclo(3.324.220779 39.241001 -15.02022 tetrabarbital -153.9071 -158.46161 4.5545149 2,2',5,5'-tetrabromobiphenyl83.374474 78.237244 5.1372285 tetracaine -78.799133 -73.573349 -5.2257814 1,2,3,4-tetrachlorobenzene 0.42117 5.5542922 -5.133122 1,2,3,5-tetrachlorobenzene -0.38466001 5.5542922 -5.938952 1,2,4,5-tetrachlorobenzene -0.39466 5.5542922 -5.9489522 2,2',5,5'-tetrachlorobipheny25.93981 30.644495 -4.7046852 tetrachlorothiophene 14.78737 12.137837 2.6495323 tetrachlorvinphos -202.8391 -218.49861 15.659519 tetraconazole -178.8558 -175.84853 -3.007272 tetracosane -137.4196 -137.07544 -0.34416544 tetradecane -83.20948 -82.417992 -0.79148495 1-tetradecene -52.418739 -52.891663 0.472922 tetradecylamine -76.083679 -74.414619 -1.6690606 tetradifon -25.35725 -33.632702 8.2754507 tetraethylammonium 124.8427 96.632866 28.209831 tetraethylene glycol -211.0508 -231.53072 20.479921 tetraethylene glycol diethyl-212.007 -206.53387 -5.4731264 tetraethylene glycol dimethy-203.0014 -197.25757 -5.7438335 tetraethylenepentamine -7.0429602 -9.6066532 2.5636933 tetraethyl orthosilicate -325.50949 -318.33136 -7.1781268 tetrafluoron -255.2198 -255.39279 0.17298533 1,3,3,3-Tetrafluoropropene -187.2619 -202.40584 15.143942 2,3,3,3-tetrafluoro-1-propen-185.11771 -202.40584 17.288141 trans-1,3,3,3-tetrafluoro-1--187.2623 -202.40584 15.143542 tetraglycine -202.0692 -202.38759 0.31838685 tetrahydrocitral -85.741402 -85.004128 -0.7372722 1-(1,2,3,4-tetrahydro-4,4-di-45.54137 -38.746826 -6.7945452 tetrahydrofolic acid -213.46201 -208.97733 -4.484673 tetrahydrofuran -51.194061 -45.022751 -6.1713085 tetrahydrofurfuryl methacryl-118.1298 -110.83057 -7.2992301 1-(5,6,7,8-tetrahydro-3,5,5,-64.599342 -55.144058 -9.4552832 tetrahydro-2H-1,3-thiazine -2.75054 7.909039 -10.659579 tetrahydro-4-methyl-2-(2-met-124.2986 -121.16629 -3.1323063 2-(Tetrahydro-5-methyl-5-vin-92.054131 -95.233414 3.179287 tetrahydronaphthalene 4.4254599 12.636161 -8.210701 1-(5,6,7,8-tetrahydro-2-naph-37.273918 -22.349592 -14.924327 tetrahydro-3-pentyl-2H-pyran-162.26241 -157.58336 -4.6790481 tetrahydropyran -57.191219 -50.488495 -6.7027249 1,2,3,6-Tetrahydropyridine-a-80.779793 -77.533745 -3.2460468 tetrahydrothiophene -10.28439 -0.25001824 -10.034371 tetrahydrozoline 27.9589 40.966064 -13.007164 tetralin 4.1643801 12.636161 -8.4717808 tetralin-5-ol -36.694061 -29.993246 -6.7008133 tetralinylaminopropane -8.2705297 4.2423048 -12.512835 alpha-tetralone -24.165319 -16.71207 -7.4532495 1-(2,3,8,8-tetramethyl-1,2,3-74.303429 -62.672092 -11.631339 tetramethylfluthrin -270.74219 -267.23184 -3.5103657 2,2,5,5-tetramethylhexane -61.236591 -60.555019 -0.68157071 3,5,6,6-tetramethyl-4-methyl-67.650291 -70.848518 3.198226 2,2,7,7-tetramethyloctane -72.099808 -71.486504 -0.61330283 1,1,3,3-tetramethylurea -46.017319 -41.668655 -4.3486633 tetranitraoxycarbon 239.5686 225.59616 13.972442 tetrantoin -61.385761 -55.292465 -6.0932951 tetrapion -392.91281 -420.93002 28.017225 tetrapotassium EDTA -713.75232 -710.10907 -3.6432252 tetrapotassium pyrophosphate-722.6048 -729.27985 6.6750622 tetrasodium EDTA -597.52258 -549.22314 -48.299431 tetrasodium etidronate -745.92651 -742.7804 -3.1460881 tetrasodium N,N-bis(carboxyl-763.6286 -819.61993 55.991318 tetrasul 37.55069 45.878544 -8.3278542 1H-tetrazole 88.413544 86.264359 2.1491833 tetrodotoxin -311.06949 -292.62573 -18.443756 tetroxoprim -96.919449 -80.259857 -16.659594 Texas Red -65.310127 -94.728333 29.418201 tezacaftor -310.14709 -319.50082 9.3537388 tezampanel -28.644569 -20.325106 -8.3194647 thalidomide -120.0658 -113.00721 -7.0585938 thanite -55.972191 -59.821655 3.8494661 theanine -147.75211 -143.95279 -3.7993171 thenylchlor -33.07711 -19.469568 -13.607541 thenyldiamine 63.312649 68.815506 -5.5028586 theobromine -50.882488 -41.472332 -9.4101591 theophylline -48.106899 -43.730495 -4.3764033 thiabendazole 85.98278 76.989616 8.993166 thiacetazone 55.092449 56.233509 -1.1410573 thiacloprid 93.776848 99.5737 -5.7968535 thiadifluor -209.2778 -204.67099 -4.6068096 thiadiazole 67.476479 62.542721 4.9337587 thiamethoxam 32.056309 26.53194 5.5243692 thiamiprine 91.228973 89.253937 1.9750299 thiamphenicol -174.6675 -187.89159 13.22408 thiamylal -47.09264 -52.948296 5.8556571 thianaphthene 44.977161 57.052155 -12.074995 thiane -15.53112 -5.4043989 -10.12672 thiapronil 92.910522 69.252937 23.657583 thiazafluron -118.2445 -115.35983 -2.8846779 1,4-Thiazane-5-carboxylic ac-114.6201 -121.05576 6.4356618 1,3-thiazepine 61.649349 66.092888 -4.4435387 1,4-thiazepine 61.998878 66.092888 -4.0940089 thiazesim 24.32675 21.627111 2.6996384 1,4-thiazine 37.42897 37.899342 -0.47037014 thiazole 40.27626 49.339054 -9.0627928 thiazolidine 5.0843902 13.063419 -7.9790297 thiazolidinedione -67.418694 -64.222015 -3.1966774 thiazolobenzimidazole (TBZ) 10.00372 19.097122 -9.0934019 thiazolsulfone 6.8035402 -10.237269 17.04081 3-(2-thiazolyl)-DL-alanine -49.523048 -39.456615 -10.066434 thiazopyr -287.5564 -303.25418 15.697775 thibenzazoline -34.44125 -24.903519 -9.5377321 thicrofos -145.8819 -150.04263 4.1607394 thicyofen 77.910759 53.00222 24.908539 thidiazuron 51.582008 53.07729 -1.4952791 thienamycin -111.2919 -77.895569 -33.396332 thiencarbazone -190.069 -210.01064 19.941637 thiencarbazone-methyl -182.6441 -201.29877 18.654659 3-(2-thienyl)-L-alanine -61.848869 -56.447163 -5.4017072 thietane 7.6174998 4.9043627 2.7131374 thiete 42.378601 26.184845 16.193754 thifensulfuron-methyl -146.2666 -136.47002 -9.7965813 thifluzamide -308.02911 -290.91434 -17.114771 thiirane 28.830629 10.058743 18.771887 thiirene 80.939377 31.339226 49.600155 thioacrolein 51.95583 34.119331 17.836498 thiobarbital -66.839119 -61.545742 -5.2933764 thiobencarb -24.47776 -17.501638 -6.9761205 thiobutabarbital -74.886627 -71.854507 -3.0321245 thiocarbarsone -162.6351 -180.81908 18.183973 thiochlorfenphim -11.64329 -1.8790504 -9.7642393 p-thiocresol 18.293409 29.272291 -10.978881 thioctic acid -98.874672 -102.7943 3.9196343 thiodicarb -48.77026 -25.197556 -23.572704 thiodiglycol -93.329353 -129.0553 35.725948 thiodipropionic acid -191.9556 -194.41377 2.4581697 thiofanox -45.47715 -44.290962 -1.1861869 thiofentanyl 2.9741399 13.100571 -10.126431 thioguanine 75.524193 79.400726 -3.8765397 thiolactamycin -37.926579 -33.802658 -4.1239238 thiolactic acid -91.682739 -91.854538 0.17179506 2-Thiolhistidine -60.565289 -50.575062 -9.9902287 thiometon -100.5195 -105.47458 4.95508 thiomorpholine -0.66167998 7.909039 -8.5707188 thiopental -81.355881 -80.558632 -0.79724687 thiopental sodium -203.0092 -195.32567 -7.683526 thiophanate -63.936321 -83.654457 19.718134 thiophanate methyl -55.525902 -73.11821 17.592314 thiophene 30.720501 48.093063 -17.372562 thiophenol 27.69046 34.42667 -6.7362118 thiopropionic acid -96.157181 -94.520706 -1.6364725 thioquinox 110.0343 107.35912 2.6751876 thiostreptine -143.2587 -146.75496 3.4962649 thiosulfate -87.722107 -113.672 25.949894 thioTEPA 87.967033 80.226677 7.7403531 thiram 69.315567 59.234734 10.080836 thioridazine 45.557018 62.034439 -16.477419 Threo-a-amino-B,g-dihydroxyb-181.20531 -180.44864 -0.75665516 Threo-a,B-diaminobutyric aci-98.159729 -92.934029 -5.2257051 L-Threo-B-hydroxyleucine -150.20171 -151.62451 1.4228106 Threo-B-phenylserine -109.9878 -106.79568 -3.1921122 L-threonine -144.4218 -140.69302 -3.7287774 thromboxane A2 -204.3857 -224.37274 19.987043 thromboxane B2 -288.58749 -285.21698 -3.3705053 thujone -43.476269 -55.081623 11.605354 thuringiensin -808.2005 -812.10687 3.9063983 thymine -75.78318 -73.142693 -2.6404872 thymol -48.157139 -42.353214 -5.8039255 thymol blue -148.63429 -145.54152 -3.0927851 thymolphthalein -121.213 -117.77484 -3.4381554 thymoquinone -58.226639 -63.533695 5.3070555 thyrotropin-releasing hormon-131.62469 -105.03367 -26.59103 tiabendazole 85.981598 76.989616 8.9919853 tiadinil 28.968559 37.175697 -8.207139 TIBO -10.05026 -13.478724 3.428463 ticagrelor -117.7713 -159.97906 42.207764 ticarcillin -184.28149 -181.70522 -2.5762815 TIFATOL 54.205002 71.089287 -16.884285 tigemonam -186.93449 -160.009 -26.925505 tilidine -41.210419 -45.545193 4.3347745 tilmacox -113.4251 -94.867043 -18.558062 tiludronic acid -347.9169 -317.28595 -30.630953 timolol -109.8901 -105.995 -3.8951044 tinidazole -58.719669 -62.171883 3.452213 tinofedrine 54.566631 74.362556 -19.795923 tiocarbazil -48.821381 -44.027313 -4.7940664 tioclorim 21.90147 33.960144 -12.058673 tioconazole 41.252701 30.925964 10.326735 tiospirone -60.604019 -50.659355 -9.944665 tiotropium bromide -12.29059 -12.29059 -1.0812684E-11 tioxidazole -71.532448 -56.531654 -15.000794 tioxymid -14.42995 -10.177818 -4.2521315 tipelukast -276.13199 -259.62814 -16.503851 tipifarnib 80.076401 87.017014 -6.9406104 tipiracil -62.166359 -52.630821 -9.5355406 tiplasinin -228.85139 -193.52182 -35.329582 tipranavir -322.16409 -317.0639 -5.1002026 tirofiban -219.9283 -210.31462 -9.6136808 Tiron -513.83643 -510.58594 -3.2504604 tiropramide -97.050842 -112.25259 15.201745 2,4,5-T-isobutyl -122.341 -116.93276 -5.4082384 tisocalcitate -219.3614 -230.88904 11.527642 2,4,5-T-isooctyl -138.2765 -151.01961 12.743109 2,4,5-T-isopropyl -117.4436 -118.72086 1.2772657 tivantinib 3.7531099 31.053162 -27.300053 tivozanib -34.545471 -33.588722 -0.95674831 tizanidine 69.281288 56.970814 12.310477 2,4,5-T-methyl -107.1826 -102.33489 -4.8477058 TNAZ 19.281111 19.281111 -1.0754064E-11 tocainide -32.907089 -24.031584 -8.8755064 tocamphyl -279.84351 -282.53964 2.6961372 toceranib -78.784958 -75.848724 -2.9362335 toclofos methyl -142.9313 -151.70299 8.7716932 tocol -155.37939 -160.07455 4.6951575 tocopherol acetate -211.1239 -209.86473 -1.2591619 alpha-tocopherol -176.05701 -169.93454 -6.1224666 beta-tocopherol -171.28059 -167.73741 -3.5431824 gamma-tocopherol -168.37151 -167.73741 -0.63408232 delta-tocopherol -162.496 -165.5403 3.0443017 todralazine 13.09573 0.27979076 12.815939 tofacitinib 40.823978 34.687916 6.1360641 tofenacin 3.6919501 -1.1339413 4.825891 tofimilast 110.4875 125.11286 -14.625361 tofogliflozin -218.3119 -208.99142 -9.3204794 tolazamide -76.687881 -85.541451 8.85357 tolazoline 77.666893 40.794727 36.872162 tolbutamide -105.1478 -98.386894 -6.7609038 tolcapone -86.155022 -101.70834 15.553325 tolciclate 54.675968 36.500248 18.175722 tolfenamic acid -49.727242 -49.599007 -0.1282343 tolfenpyrad 2.7077899 3.9110034 -1.2032135 tolindate 36.522221 31.813858 4.7083611 tolmetin -88.687149 -78.503471 -10.183676 tolonidine 45.035061 62.317341 -17.282282 tolonium chloride 71.23175 72.239685 -1.0079334 toloxatone -109.8937 -103.59621 -6.2974849 tolterodine -37.040821 -39.798302 2.7574811 toltrazuril -224.0536 -242.29201 18.238403 p-tolualdehyde -20.17428 -12.846585 -7.3276949 o-toluamide -20.289591 -19.124794 -1.1647969 toluene 14.12458 17.068268 -2.9436872 toluene-2,5-diamine sulfate -176.5291 -144.86386 -31.665232 toluene 2,4-diisocyanate -7.2051101 3.858341 -11.063451 2,6-toluene diisocyanate -4.8028102 3.858341 -8.6611509 toluene sulfonic acid -104.3288 -89.994576 -14.334225 o-toluic acid -72.018562 -71.581985 -0.43657592 p-toluic acid -75.737343 -71.581985 -4.1553559 p-toluidine 12.07363 14.113887 -2.0402572 p-tolunitrile 48.95282 50.218925 -1.2661064 tolyfluanid -98.101128 -94.212837 -3.8882892 TOMACON -14.52477 -20.770906 6.2461371 tonapofylline -190.532 -169.914 -20.618004 topiramate -330.08789 -294.63812 -35.449768 topramezone -53.037971 -66.830513 13.792541 torasemide -65.964737 -57.421249 -8.5434923 torcetrapib -590.65179 -578.83527 -11.816555 torcitabine -141.4435 -143.81244 2.3689373 toreforant 32.511429 43.682076 -11.170648 torezolid 74.514343 -18.216131 92.730469 tosedostat -212.3192 -208.62485 -3.6943524 tosufloxacin -166.4458 -163.99107 -2.4547315 totrombopag 150.9391 160.27719 -9.3380871 toxaphene -13.39183 -0.54047519 -12.851355 toxol -82.799652 -79.244194 -3.5554566 tozasertib 104.9193 84.518547 20.400757 2,4,5-T-pentyl -127.9795 -131.61209 3.6325862 tralkoxydim -52.789101 -27.694193 -25.094906 tramadol -80.057991 -71.304924 -8.7530661 tramazoline 26.00362 37.196934 -11.193313 tramiprosate -131.7092 -121.1986 -10.510603 trans-a-(Carboxy-cyclopropyl-161.4026 -174.5237 13.121094 trans-a-(2-Carboxy-methylcyc-167.375 -179.98944 12.614438 transcrocetinate sodium -320.23181 -285.52124 -34.710567 transfluthrin -210.9198 -219.54349 8.6236944 tranylcypromine 45.981991 29.446669 16.535322 trazodone 47.3671 41.366909 6.0001907 trefentanil -1.52451 1.1909106 -2.7154207 trehalose -474.42859 -478.18533 3.7567239 trelagliptin -46.405949 -51.174664 4.7687125 tremetone -43.434132 -39.883415 -3.5507166 treosulfan -327.07169 -315.8623 -11.209409 trepibutone -233.40871 -242.11217 8.703474 treprostinil -245.9989 -224.12302 -21.875879 tretamine 141.7289 73.250145 68.478752 tretinoin -68.14518 -65.385452 -2.7597301 triacetin -262.12051 -259.37421 -2.7462912 triacontanyl palmitate -324.97079 -326.24725 1.2764503 triacontyl acetate -250.0118 -248.73349 -1.2783111 triadimenol -17.420191 -25.03092 7.6107297 triafamone -222.3548 -185.37555 -36.979244 triallate -53.80817 -60.979553 7.171382 3,4,5-triaminopyridine 25.653061 40.797207 -15.144147 triamiphos -3.02226 20.311411 -23.333672 triamterine 82.83461 81.705856 1.1287526 triapenthenol -17.112249 -20.921104 3.8088541 triarathene 103.8879 117.10606 -13.218164 triarimol 43.702541 42.817551 0.88499039 triasulfuron -119.8998 -125.64174 5.7419424 triazabicyclodecene 7.5984402 19.275795 -11.677355 triazamate -78.307121 -79.193024 0.88590258 triaziflam -52.849609 -60.075871 7.2262611 1,3,5-triazinane 8.3863602 17.02183 -8.6354685 1,3,5-triazine 46.208431 48.231384 -2.0229542 triazinetriethanol -131.9565 -170.61784 38.661339 triaziquone 81.843597 -4.8464909 86.690094 triazolam 108.0312 122.47101 -14.439811 1,2,3-triazole 67.911324 79.080566 -11.169249 1,2,4-triazole 51.82703 53.100601 -1.2735702 triazophos -79.78788 -69.359238 -10.428639 triazoxide 105.2107 86.508507 18.702196 tribenuron-methyl -156.5168 -153.97018 -2.5466115 tribenzoin -157.6877 -155.43723 -2.250478 1,3,5-tribromobenzene 48.036861 45.493782 2.5430782 2,4,6-tribromobiphenyl 81.742882 70.583984 11.158895 2,4,6-tribromo-m-cresol -2.94717 0.27241564 -3.2195857 3,4',5-tribromosalicylanilid-3.29439 -1.519401 -1.7749891 tribufos -92.102921 -76.126854 -15.976068 tributoxyethyl phosphate -400.67859 -384.56082 -16.117769 tributyl citrate -352.43121 -348.37836 -4.0528431 tributyl phosphate -284.35889 -276.6105 -7.7483974 tributylphosphine -68.168571 -61.361881 -6.8066869 tricamba -114.9419 -116.16492 1.2230234 trichlamide -128.4035 -134.94412 6.5406265 trichlorfon -225.4388 -248.27408 22.835279 2,4,6-trichloroanisole -30.127029 -25.357811 -4.7692189 1,2,3-trichlorobenzene 5.7339902 9.799222 -4.0652318 1,2,4-trichlorobenzene 4.8032498 9.799222 -4.9959717 1,3,5-trichlorobenzene 3.98752 9.799222 -5.8117018 2,3,6-trichlorobenzoic acid -79.18045 -78.851028 -0.32942048 2,4,5-trichlorobiphenyl 35.740211 34.889423 0.85078514 1,2,4-trichlorodibenzo-P-dio-24.4587 -31.077324 6.6186247 trichlorodinitrobenzene 3.64747 -47.810238 51.457706 trichloromelamine 36.257439 45.149551 -8.8921127 trichloronate -107.134 -113.38377 6.2497678 2,4,6-trichlorophenol -39.399109 -29.9564 -9.4427099 3'4'5-trichlorosalicylanilid-51.456402 -40.48259 -10.973811 2,2',2''-trichlorotriethylam-35.418999 -22.828632 -12.590368 trichlorourethane -102.369 -99.437973 -2.9310255 tricholomic acid -125.0468 -126.37374 1.3269435 tricine -231.2498 -234.0741 2.824291 triclocarban -1.30875 2.7336757 -4.0424256 triclocarbanilide -1.08559 2.7336757 -3.8192656 triclofos -275.9408 -279.05026 3.1094611 triclopyr -110.4182 -104.81659 -5.6016078 triclopyricarb -73.120987 -61.75563 -11.36536 triclosan -40.181129 -36.925129 -3.2560003 tricresyl phosphate -156.6071 -155.19547 -1.4116343 tricyclazole 90.341629 102.19922 -11.85759 tricyclodecenyl acetate -35.073502 -48.025688 12.952189 tricyclodecenyl isobutyrate -44.157219 -55.473629 11.316409 tricyclodecenyl propionate -41.003651 -50.007885 9.0042353 delta-tridecalactone -138.2009 -136.9503 -1.2506038 tridecane -76.277267 -76.952248 0.67498112 2-tridecenenitrile -8.4379597 -12.311908 3.8739481 TRIDEX (dimethyldithiobisthi26.0243 -29.088131 55.112431 tridiphane -15.14519 -41.409267 26.264076 trietazine -4.2185898 9.4095249 -13.628116 triethanolamine -140.97771 -88.888542 -52.089161 triethylamine -25.54213 -30.688667 5.1465378 triethyl citrate -310.54779 -311.54279 0.99498439 triethylene glycol -172.4389 -198.58441 26.145512 triethylene glycol dibenzoat-182.47301 -175.577 -6.896009 triethylene glycol dimethacr-217.13049 -204.68292 -12.447583 triethylene glycol dimethyl -163.9933 -159.71603 -4.2772732 triethylene glycol ethyl eth-172.9203 -181.12752 8.2072248 triethylenemelamine 154.2755 73.250145 81.025352 Tris(1-aziridinyl)phosphine 21.05439 9.2904606 11.763929 triethylenethiophosphoramide87.642693 80.226677 7.4160132 triethyl phosphate -252.3719 -258.1604 5.7885056 trifarotene -116.9852 -125.67483 8.6896296 trifenmorph 53.292179 42.809654 10.482527 trifenofos -165.369 -172.09846 6.7294583 trifloxystrobin -158.9355 -156.33775 -2.5977519 trifloxysulfuron -296.5256 -290.76938 -5.7562251 triflumizole -127.8559 -114.13873 -13.717169 triflumuron -226.0934 -212.78619 -13.307204 trifluoromethylbenzene -134.96671 -129.49489 -5.4718089 3-trifluoromethylphenylpiper-133.86909 -125.51035 -8.3587542 1-(4-(Trifluoromethyl)phenyl-136.73801 -125.51035 -11.227654 trifluralin -157.776 -151.09689 -6.6791058 trifluridine -351.51471 -328.35461 -23.160082 triflusal -301.2222 -299.98782 -1.2343701 triflusulfuron-methyl -260.61371 -270.59677 9.9830828 trifopsime -206.0979 -212.89902 6.8011155 triforine -100.9239 -87.602798 -13.321101 triisopropanolamine -161.73621 -149.65849 -12.077703 trilobatin -381.42761 -380.62057 -0.80703127 trimedlure -134.87801 -129.90253 -4.9754786 trimethacarb (H variant) -71.008789 -56.991222 -14.017568 trimethadione -130.867 -123.85376 -7.0132399 trimethobenzamide -135.0103 -128.57761 -6.4326978 2,4,5-trimethoxyamphetamine -93.56617 -95.644669 2.0784957 2,4,6-trimethoxyamphetamine -97.958038 -95.644669 -2.3133743 3,4,5-trimethoxyamphetamine -95.58152 -95.644669 0.06314566 N-(3-(Trimethoxysilyl)propyl-246.18871 -239.2751 -6.9135938 trimethoxyvinylsilane -214.6698 -209.35829 -5.3115072 2-Trimethylaminoethyl-betain-141.67641 -140.82066 -0.85573715 1,2,3-trimethylbenzene -1.16547 6.1367793 -7.3022494 1,2,4-trimethylbenzene -3.00986 6.1367793 -9.1466398 (1,7,7-trimethylbicyclo(2.2.-71.976959 -83.831085 11.854127 trimethylcyclododeca-5,9-die-15.98698 -53.842644 37.855663 alpha,3,3-trimethyl-1-cycloh-122.8194 -114.91898 -7.9004197 1-(2,4,4-trimethyl-2-cyclohe-28.10611 -48.813999 20.70789 1-(3,5,6-trimethyl-3-cyclohe-62.804649 -59.856846 -2.9478056 1-(2,6,6-trimethyl-2-cyclohe-46.74855 -43.562317 -3.1862333 alpha,3,3-trimethylcyclohexy-130.5732 -129.14114 -1.4320606 3,4,4-trimethylcyclopentane--93.143608 -88.509201 -4.6344094 trimethylcyclopentenylmethyl-63.554859 -57.014332 -6.5405269 e-N-Trimethyl-d-Hydroxylysin-92.615784 -78.060219 -14.555564 3,5,5-trimethylhexyl acetate-134.4113 -132.04588 -2.3654096 2,3,3-trimethylindan-1-one -31.362419 -22.349592 -9.0128269 e-N-Trimethyllysine betaine -68.736366 -47.384617 -21.351753 trimethylolpropane -141.4897 -157.95891 16.46921 6,10,14-trimethylpentadecan--131.47639 -128.73007 -2.7463207 2,2,4-trimethyl-1,3-pentaned-122.2758 -129.13478 6.8589759 2,2,4-trimethyl-1,3-pentaned-221.2881 -225.73189 4.4437933 2,2,4-trimethyl-1,3-pentaned-172.1022 -173.87451 1.7723169 2,2,4-trimethylpentanol -85.955902 -89.37915 3.4232535 1,1,3-trimethyl-3-phenylinda25.63409 30.136265 -4.5021744 trimethyl phosphate -239.6049 -229.34349 -10.26141 2,2,6-trimethyl-alpha-propyl-114.4405 -107.72933 -6.7111707 1,3,5-trimethyl-1,3,5-triazi1.22299 0.62459701 0.59839296 trinexapac -176.1718 -203.08643 26.914627 trinexapac-ethyl -172.7379 -194.90431 22.166414 1,2,4-trioxane -65.96183 -51.410381 -14.55145 1,3,5-trioxane -122.4086 -104.69443 -17.714174 trioxifene -31.01589 -20.965509 -10.050382 triphenylene 87.363258 74.65538 12.707881 triphenylmethane 75.117477 73.93145 1.1860306 triphenyl phosphate -132.0957 -143.17857 11.082868 triphenyl phosphine oxide 36.176411 -4.0042858 40.180695 tripropindan -67.437691 -61.073757 -6.3639312 tripropylamine -41.496342 -30.39163 -11.104711 tripropylene glycol methyl e-183.7493 -202.41176 18.662464 tripropyl phosphate -251.7476 -258.1604 6.4128056 triptolide -136.1669 -184.9351 48.768211 TRISAMBER® -90.196693 -66.93618 -23.260511 tris(2,3-dibromo-1-propyl) p-224.60339 -221.41985 -3.1835542 2,4,6-tris(dimethylaminometh-52.775558 -35.325508 -17.45005 trisodium citrate -620.2868 -714.9668 94.679977 trisodium etidronate -591.26862 -634.32001 43.051426 Trisodium HEDTA -604.70929 -1164.0586 559.34937 trisodium nitrioltriacetate -582.27618 -621.24426 38.968075 1,3,5-Tris(trifluoropropyl)t-890.82159 -888.30933 -2.5122914 1,3,5-trithiane 14.65799 28.689684 -14.031693 triticonazole 20.29998 18.441975 1.858005 tritosulfuron -368.03561 -377.49203 9.4564486 troclosene potassium -222.19389 -222.19389 -9.9475983E-13 troclosene sodium -232.25591 -168.50253 -63.753368 trofosfamide -154.205 -142.75476 -11.450235 trofosfamide -154.4677 -142.75476 -11.712935 troglitazone -159.1656 -142.32677 -16.838829 tromantadine -104.3079 -85.517624 -18.790274 tromethamine -144.49651 -139.02405 -5.4724536 Tropaeolin O -220.7957 -222.36115 1.5654399 Tropaeolin OO -104.8178 -99.403069 -5.4147348 tropane -16.87389 -11.007129 -5.8667617 tropantiol 11.18477 19.11273 -7.9279599 tropinone -48.547939 -46.044167 -2.5037718 tropisetron -42.090889 -39.823898 -2.2669928 tropolone -26.772329 -23.00157 -3.770761 tropone 15.97174 23.039385 -7.0676451 tropoxane -113.195 -100.24187 -12.953124 trospium 85.969299 25.679733 60.289566 trovafloxacin -144.4969 -149.96924 5.4723387 troxacitabine -126.0145 -134.75323 8.7387371 troxipide -127.5459 -122.34143 -5.2044706 Troysan 142 43.309219 38.424252 4.8849678 Troysan 174 -92.510979 -112.01012 19.499142 Troysan 192 -108.2754 -104.73417 -3.5412316 trunc-call component 1 -91.045013 -94.673378 3.628366 trunc-call component 2 -99.357658 -101.42151 2.0638487 tryparsamide -140.94949 -130.26123 -10.688272 tryptamine 36.271809 36.511196 -0.23938636 tryptophan betaine -10.08125 6.1482821 -16.229532 D-tryptophan -51.629051 -49.345085 -2.2839665 L-tryptophan -52.536831 -49.345085 -3.1917465 TSMTB 102.427 111.64993 -9.2229214 tuamnoheptane -39.69392 -36.154411 -3.5395081 tuberactidine -110.2149 -109.99353 -0.22137325 tubercidin -117.7413 -106.45046 -11.290838 tuberin -39.248211 -19.442047 -19.806164 tuberolide -124.1938 -120.55306 -3.6407356 tubocararine 313.5032 311.63174 1.8714563 tucidinostat -18.34416 -6.5483141 -11.795846 turanose -466.371 -478.18533 11.814324 turicine -96.345673 -101.36736 5.0216832 alpha-turmerone -7.2653899 -1.2752613 -5.9901285 twistane 50.866169 -9.6937218 60.559891 tybamate -208.00121 -204.04617 -3.9550228 tymazoline -16.33268 -12.931623 -3.401057 tyramine -27.521139 -26.686979 -0.83416086 L-tyrosine -116.0637 -113.33295 -2.7307563 m-Tyrosine -115.9431 -113.33295 -2.6101563 Tyrosine-O-sulfate -238.3311 -232.84428 -5.4868107 tyrosol -72.63604 -87.363419 14.727383 Tyrphostin 9 30.234119 9.7287817 20.505339 Tyrphostin AG-1478 4.0454202 5.5019412 -1.4565214 U 0126 173.6723 173.97166 -0.2993702 ubenimex -168.00439 -166.41287 -1.591524 UBI S-734 -22.577841 -15.044923 -7.532917 udenafil -86.313431 -86.017426 -0.2960054 ulipristal -95.105721 -73.319839 -21.785877 ulipristal acetate -130.10651 -109.56696 -20.539549 umeclidinium 151.0974 129.41454 21.682869 umespirone -189.4241 -173.43701 -15.987085 undecanal -92.452713 -90.469872 -1.9828383 undecane -65.458298 -66.02076 0.56246322 1-undecanol -105.5048 -115.51984 10.015034 2-undecanol -106.1204 -105.77638 -0.34401459 2-undecanone -95.407288 -90.469872 -4.9374185 1,3,5-undecatriene 13.74588 15.55345 -1.8075701 10-undecenal -61.574661 -60.943539 -0.63112134 undec-4-enal -65.506683 -64.44593 -1.0607483 8-undecenal -65.643372 -64.44593 -1.1974384 undec-9-enal -65.717499 -75.163361 9.445858 undecylenamide DEA -155.4144 -138.80881 -16.605585 undecylenamide MEA -110.7414 -121.42714 10.685741 undecylenic acid -118.6859 -120.61298 1.9270866 uniconazole 63.045658 60.509129 2.5365305 uniconazole-P 26.231079 20.753508 5.4775729 uprifosbuvir -393.86539 -393.33484 -0.53056294 uprosertib -50.284809 -83.480675 33.195866 uracil -67.62854 -67.676949 0.048408784 3-(1-Uracyl)-alanine -152.86481 -152.67036 -0.19443649 uramustine -85.780434 -78.030106 -7.7503247 urbacide 38.891769 50.087486 -11.195718 urea -40.954041 -19.805681 -21.148359 urea hydrogen peroxide -129.63229 -143.83806 14.205754 uredepa -100.8795 -102.83319 1.9536875 urethane -92.388718 -89.608711 -2.7800055 uric acid -98.450577 -105.78238 7.3318005 uridine -234.6588 -234.14098 -0.51781839 uridine triacetate -352.16071 -342.08804 -10.072665 5'-uridylic acid -440.06119 -439.27243 -0.78875822 ursolic acid -190.4567 -185.86427 -4.5924344 urushiol -144.8315 -142.23203 -2.5994797 usistapide -176.5098 -168.82379 -7.6860156 usnic acid -233.95979 -215.35365 -18.60614 vabicaserin 11.33755 30.148001 -18.810452 vaborbactam -266.56259 -259.04614 -7.5164485 vadadustat -128.0818 -118.80418 -9.2776146 vadimezan -125.1975 -114.66595 -10.531553 valacyclovir -117.6686 -103.55183 -14.11677 valategrast -108.6597 -119.60664 10.946939 valdecoxib 12.59653 21.897097 -9.3005667 delta-valerolactam -53.97739 -50.894745 -3.0826437 delta-valerolactone -95.68631 -89.63089 -6.0554218 gamma-valerolactone -91.4198 -84.165146 -7.2546558 valganciclovir -126.6042 -119.59607 -7.0081296 validoxylamine A -349.31351 -340.75793 -8.5555592 valienamine -163.8553 -164.56387 0.70857322 valifenalate -210.0838 -212.02954 1.945734 L-Valine -107.9555 -106.40314 -1.5523555 valopicitabine -231.4082 -232.29901 0.89080775 valproic acid -131.3938 -128.74815 -2.6456409 valpromide -78.165359 -66.069267 -12.096096 vamidothion -206.2923 -191.09863 -15.193673 Vancide TH -13.87927 -15.772635 1.8933648 vandetanib 37.499222 -30.562275 68.061493 vaniliprole -216.1759 -226.87572 10.699822 vanilla cresol -71.947289 -67.98336 -3.9639263 vanillic acid -148.06171 -144.29752 -3.7641768 vanillin -92.636757 -85.562126 -7.074636 vanillyl alcohol -101.8935 -100.86864 -1.0248621 vanitiolide -58.662201 -63.634502 4.9723039 varespladib -130.3161 -120.33053 -9.9855709 vatalanib 121.2107 124.84732 -3.6366239 vatiquinone -133.9407 -135.4653 1.5246005 vedaprofen -82.06768 -76.4021 -5.6655807 veledimex -95.078789 -90.516983 -4.5618105 veliflapon -68.958809 -59.951733 -9.0070763 veliparib 0.30408001 -6.3074436 6.6115236 velnacrine -9.6304502 6.1688442 -15.799294 velneperit -258.85239 -252.19182 -6.6605773 velusetrag -168.3049 -161.35291 -6.9519982 venlafaxine -84.235184 -76.335945 -7.8992329 veralipride -130.34821 -131.29004 0.94184619 verazide -9.3433399 -6.6236539 -2.719686 S-cis-verbenol -33.69136 -36.926861 3.2354991 d-verbenone -20.97929 -21.620346 0.64105552 vercirnon -41.707279 -34.480473 -7.2268057 Verdantiol -42.871941 -44.655796 1.7838547 verdinexor -191.1357 -191.3557 0.21999758 vericiguat -32.5275 -27.740974 -4.7865267 vernakalant -153.5385 -150.33882 -3.1996803 Vernaldehyde -74.008659 -76.254074 2.2454162 vernolate -68.658867 -52.510147 -16.148724 vernolepin -141.96359 -132.63364 -9.3299656 verosudil -3.8836401 -6.2614179 2.3777776 verubulin 38.298031 34.28933 4.0086989 verucerfont 64.314728 56.821022 7.4937072 vesatolimod -40.163898 -27.523537 -12.640364 vetiverol, acetate -52.100441 -98.986084 46.885647 vibegron -49.252899 -34.111473 -15.141426 vicriviroc -200.1454 -196.73325 -3.4121466 Victoria Blue R 114.7216 78.303139 36.418465 vidarabine -110.9076 -103.32293 -7.5846686 vidupiprant -189.37061 -211.465 22.094391 vigabatrin -84.447739 -85.280891 0.83315128 vilanterol -194.7932 -209.47418 14.680984 vilazodone 40.948971 44.007149 -3.0581772 vildagliptin -77.28257 -58.824749 -18.457821 viloxazine -85.768639 -90.702652 4.9340129 vinbarbital sodium -234.7748 -215.26251 -19.512281 vinclozolin -81.049843 -81.007896 -0.041944671 vinconate -28.48457 -15.123791 -13.360779 vinyl acetate -68.477638 -71.195366 2.7177284 vinylbital -120.2491 -123.46954 3.220438 vinylene carbonate -94.777 -100.96853 6.1915302 vinylene trithiocarbonate 58.60289 63.719864 -5.1169748 vinyl oximinosilane -97.679367 -103.65594 5.9765778 violaxanthin -58.554958 -99.622612 41.067654 violet decenol -81.436661 -82.63102 1.1943609 viomycidine -60.363419 -51.71249 -8.6509304 vipadenant 245.4561 245.4561 -3.8141934E-11 viquidil -21.935459 -15.829496 -6.1059637 virodhamine -87.787827 -80.47303 -7.3148003 vismodegib -15.05776 -32.604626 17.546865 vitamin K5 -11.80587 0.94716245 -12.753033 vitamin L2 -63.843948 -56.134102 -7.7098489 vitamin U -96.33371 -76.473083 -19.86063 voacangine -95.32943 -75.498146 -19.831282 voglibose -284.4082 -275.77887 -8.6293364 volasertib -55.009998 -64.578461 9.5684586 vorapaxar -163.43829 -130.25633 -33.181965 vorinostat -84.336487 -86.676765 2.3402755 vorozole 164.27341 167.88307 -3.6096723 vortioxetine 61.48156 59.672436 1.8091259 vosaroxin -64.439957 -55.407745 -9.0322151 voxelotor -17.746849 -13.361957 -4.3848929 voxtalisib 38.664021 35.94138 2.72264 VR nerve gas -153.4816 -151.91991 -1.5616981 VTX-2337 -29.48386 -33.826664 4.342803 VX -146.9364 -149.60806 2.6716661 warfarin -101.3705 -97.396965 -3.9735374 water -53.42506 -45.653202 -7.7718582 Water Blue -400.3985 -395.31046 -5.0880337 wedelolactone -204.6629 -201.13359 -3.5293121 Willardine -154.6611 -152.67036 -1.9907365 WIN 54461 -44.105259 -32.281303 -11.823957 WIN 54954 -11.54839 -27.023397 15.475007 Wine lactone -84.878563 -76.393074 -8.4854822 WL-108477 12.5457 -45.103313 57.649014 WL 110 547 -41.222401 -28.660252 -12.562148 WL-29226 -120.6301 -111.4477 -9.1823978 wortmannin -250.2997 -255.67154 5.3718376 xanomeline -26.84973 -25.716713 -1.1330161 xanthene 12.62507 15.157659 -2.5325885 xanthine -43.01717 -40.569103 -2.4480653 xanthone -15.97449 -8.5017653 -7.4727244 xanthopterin -30.77174 -33.46328 2.6915405 xanthurenic acid -125.823 -104.51672 -21.306282 xenbucin -56.190639 -52.573704 -3.6169353 XLR-11 -63.16703 -68.371284 5.204258 XMC -70.863419 -56.991222 -13.872198 xylachlor -46.621201 -36.416859 -10.204341 m-xylene 4.81882 11.602524 -6.7837033 o-xylene 6.2466502 11.602524 -5.3558736 p-xylene 4.8157101 11.602524 -6.7868133 xylitol -235.29311 -232.00441 -3.2886896 xylitol pentanitrate -115.3217 -113.19116 -2.1305389 xylometazoline -1.86253 8.0002651 -9.8627949 1-xylylazo-2-napthol 51.321098 46.486603 4.834497 xylylcarb -69.135818 -56.991222 -12.144598 3,5-xylyl methylcarbamate -70.469009 -56.991222 -13.477788 Yellow AB 110.0144 102.17715 7.8372459 Yellow OB 102.1456 96.711411 5.4341898 yishijing -6.6115499 -7.3202729 0.70872277 yuzunone -13.27798 -12.101235 -1.1767443 zalcitabine -103.5419 -114.3815 10.839601 zaleplon 95.725258 85.102364 10.622899 zaltoprofen -69.980217 -63.42767 -6.5525489 zanamivir -257.11459 -258.1662 1.0516098 zaragozic acid A -553.7406 -573.16272 19.422134 zarilamide -26.08577 -31.726824 5.6410532 zarilamid oxime -6.36517 -15.289177 8.9240074 zeatin 21.07077 18.883047 2.1877229 zeaxanthin -17.213449 -20.111368 2.8979187 Zeneca pyridine fungicide 8.6060696 -4.4901762 13.096247 zibotentan 14.55124 2.9855931 11.565647 zileuton -3.1305301 -12.104614 8.9740839 zimeldine 74.800301 67.728485 7.0718155 zinc 662.74622 662.74622 -2.7284841E-12 zinc phosphate -290.06021 -290.06021 4.422418E-11 zingerone -109.2067 -101.95936 -7.247344 ziprasidone 19.557949 28.500706 -8.9427557 ZM 336372 -48.208061 -46.667843 -1.5402158 zolaprofos -89.686821 -98.319855 8.6330366 zoledronic acid -366.9895 -345.77917 -21.210323 zoliflodacin -216.39281 -211.7693 -4.6235008 zolimidine 17.40933 12.673208 4.7361217 zolmitriptan -53.94775 -35.680035 -18.267715 zomepirac -92.99839 -88.530518 -4.4678707 zometapine 79.472527 78.342178 1.1303483 zoxamide -85.946121 -84.771568 -1.1745517 ____________________________________________________________________ Molecular weight range used in building the models: 2.01588 - 1451200 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Transformation Index: 1 Property Index: 1 Parms:-36048.25 ; 2735.963 ; 2.01588 ; 1451200 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 10:32:00 AM 9/9/2019 ;