_____________________________________________________________________________ Model of Lit_melting_point__C_ _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 4680 367915761.604202 F=268.1531782 Mean 1 88648055.1288718 rsquare=0.9750888 Total (corrected) 4679 279267706.475331 s=41.2779236 Regression 596 272310817.61036456897.3449838 Residual 4083 6956888.864971 1703.8669765 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -70.718987 5.50411 12.8484 3.70574E-37 Number of N atoms 48.320206 4.67491 10.3361 8.92529E-25 Number of C atoms 12.155194 0.84002 14.4701 <<0.00000001 Number of H atoms -8.1603317 0.418894 19.4807 <<0.00000001 Number of O atoms 37.258457 0.91371 40.7771 <<0.00000001 Number of F atoms -10.955461 1.00958 10.8515 4.11512E-27 Number of Br- atoms75.022293 16.606 4.51777 0.00000640321 Number of Cl- atoms347.28824 41.4362 8.38127 6.84812E-17 Number of Na+ atoms249.99831 34.4745 7.25169 4.7927E-13 Number of Al atoms 60.462196 11.3148 5.34366 0.0000000954146 Number of Sb atoms 307.4718 20.8368 14.7562 <<0.00000001 Number of F- atoms 763.62299 72.9369 10.4696 2.26676E-25 Number of Sb--- atoms 701.349 41.6433 16.8418 <<0.00000001 Number of Sn atoms 332.86923 28.5549 11.6572 5.63203E-31 Number of Cd atoms 1338.719 41.6433 32.1473 <<0.00000001 Number of Ca++ atoms 659.34882 30.9919 21.2749 <<0.00000001 Number of N-- atoms434.32846 58.5864 7.41347 1.45249E-13 Number of Ca atoms 2605.4604 41.6334 62.5811 <<0.00000001 Number of Ce atoms 61.83707 2.97452 20.7889 <<0.00000001 Number of Co++ atoms 1565.719 41.6433 37.5984 <<0.00000001 Number of Co atoms 1966.4606 41.6334 47.2328 <<0.00000001 Number of Cu++ atoms 1155.339 41.6433 27.7437 <<0.00000001 Number of Fe atoms 1410.4606 41.6334 33.8781 <<0.00000001 Number of Hf atoms 502.71899 41.6433 12.072 4.58097E-33 Number of K+ atoms 548.42712 16.9415 32.3719 <<0.00000001 Number of Fe++ atoms 1608.719 41.6433 38.6309 <<0.00000001 Number of Pb atoms 135.53438 13.2565 10.224 2.78343E-24 Number of Pb++ atoms 1083.202 41.6435 26.0113 <<0.00000001 Number of Pb+ atoms1168.719 29.7023 39.3477 <<0.00000001 Number of Li+ atoms540.78943 41.6365 12.9883 6.40176E-38 Number of Li atoms 539.71899 41.6433 12.9605 9.08828E-38 Number of Ta atoms 254.50764 29.7466 8.55584 1.56542E-17 Number of Mg++ atoms 507.03494 39.4059 12.867 2.93803E-37 Number of Mg+ atoms284.58313 20.6842 13.7585 2.98196E-42 Number of Zn++ atoms 464.92007 30.5798 15.2035 <<0.00000001 Number of Mn++ atoms 1316.719 41.6433 31.619 <<0.00000001 Number of Mo atoms 753.9436 41.6737 18.0916 <<0.00000001 Number of Ni++ atoms 1525.719 41.6433 36.6378 <<0.00000001 Number of Ra-- atoms 770.71899 41.6433 18.5076 <<0.00000001 Number of Rb+ atoms438.43076 58.6976 7.46931 9.56393E-14 Number of Ag+++ atoms 1032.499 41.6433 24.7939 <<0.00000001 Number of Ag atoms 515.03748 24.4513 21.0638 <<0.00000001 Number of O-- atoms205.25932 49.8926 4.11402 0.0000395503 Number of Sn++ atoms 1113.4606 41.6334 26.7444 <<0.00000001 Number of Ti atoms 495.71899 41.6433 11.9039 3.27987E-32 Number of W atoms 71.257393 1.89161 37.6703 <<0.00000001 Number of Zn atoms 159.18428 13.4661 11.8211 8.57097E-32 Number of Zr+++ atoms 1925.719 41.6433 46.2432 <<0.00000001 Number of O*-P(=O)! pairs 1500.4077 14.4015 104.184 <<0.00000001 Number of W 3694.4617 41.6758 88.6476 <<0.00000001 Number of C-Ti pairs -7593.1079 750.26 10.1206 7.86024E-24 Number of B(#N) 3025.9443 41.6672 72.6217 <<0.00000001 Number of Ta(=S)(=S) 2816.2114 50.6179 55.6367 <<0.00000001 Number of Hf(=O)(=O) 2251.4832 58.4044 38.5499 <<0.00000001 Number of Al#P pairs 2540.2568 43.0773 58.9697 <<0.00000001 Number of O-Al(=O) pairs 955.00958 18.6426 51.2273 <<0.00000001 Number of Mg(=O) 2885.4604 41.6334 69.3065 <<0.00000001 Number of B#Ti pairs 1447.5 29.1879 49.5925 <<0.00000001 Number of Ti(#N) 2460.2253 58.5603 42.0119 <<0.00000001 Square_root_of_Number of consecutive carbons -24.222044 6.22067 3.8938 0.000100062 Number of B#As pairs 2097.719 41.6433 50.3735 <<0.00000001 Number of Sn(=O)(=O) 1293.3329 50.0066 25.8632 <<0.00000001 Number of C(=O)(OH)-C(H)(NH2) pairs 368.33551 23.0717 15.9648 <<0.00000001 Number of Ti(=O)(=O) 1355.483 58.4044 23.2086 <<0.00000001 Number of C*C* pairs 9.5724955 2.70328 3.54106 0.000402403 Number of C(H)!-C(H)(H)! pairs 15.60263 1.11903 13.943 2.52234E-43 Number of C!-C(H)(H)! pairs 13.442514 2.54474 5.28248 0.000000133229 Number of C(H)(CH3)-C(H)(H)(CH3) pairs -30.9554 10.7108 2.89012 0.00386866 Number of C*-N(H)! pairs 44.473778 10.0553 4.42291 0.0000099591 Number of C*-C(=O) pairs 32.8255 15.0724 2.17786 0.0294664 Number of C(=O)-O pairs -33.286179 2.8896 11.5193 2.69241E-30 Number of C(H)-C(CH3) pairs 11.858093 5.00413 2.36966 0.0178447 Number of C(H)-C(=O)(OH) pairs 91.193459 20.2633 4.50042 0.00000694646 Number of C(H)(H)(CH3)-O pairs -10.098734 2.9724 3.3975 0.000685721 Number of C(H)(OH)!-C(H)(OH)! pairs 35.49828 8.46367 4.1942 0.0000278908 Number of C(H)(H)-C(=O)(OH) pairs 133.48206 13.3404 10.0058 2.4622E-23 Number of C(H)*C(NO2)* pairs -28.386646 2.48664 11.4157 8.62908E-30 Number of C(H)(H)-C(=O)(CH3) pairs -27.49222 7.41805 3.70613 0.000212886 Number of C(H)(CH3)-O pairs -4.2295084 1.92537 2.19672 0.0280894 Number of C(H)*C(OH)* pairs 23.313038 2.33852 9.96913 3.53763E-23 Number of N!-N! pairs -21.120773 4.66292 4.52952 0.00000605888 Number of C*-N pairs -18.887104 2.62985 7.18182 7.96476E-13 Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs 325.36249 27.8895 11.6661 5.08608E-31 Number of Br- 171.03355 31.3639 5.45321 0.0000000520155 Number of C*-C(=O)(OH) pairs 141.19633 10.6158 13.3006 1.19484E-39 Number of C(=O)-O(CH3) pairs -35.056267 4.07691 8.59873 1.08455E-17 Number of C(H)(H)!-C(H)(OH)! pairs 24.275124 5.39979 4.49557 0.00000710611 Number of C(=O)*C(Cl)* pairs 33.32383 8.26876 4.03009 0.0000566416 Number of C(H)(H)-O(CH3) pairs -23.917891 5.72909 4.17481 0.0000303654 Number of H(Cl)_salt 156.25305 23.4305 6.66878 2.87851E-11 Number of C(H)=C(H)(H) pairs -38.661907 10.7577 3.59389 0.000329129 Number of C(H)-C(H)(=O) pairs -37.887459 15.8484 2.39061 0.0168595 Number of C(=O)!-N(H)! pairs 28.852638 4.99123 5.78067 0.00000000792359 Number of C(=O)*N(H)* pairs 93.967239 12.2063 7.69824 1.67213E-14 Number of C(#N)-C(H)(H) pairs -86.620338 26.4425 3.2758 0.00106131 Number of C(H)(H)-N(H)(CH3) pairs 88.058189 14.8412 5.93336 0.00000000318179 Number of C(=O)(OH)-C(H)(NH2)(CH3) pairs 256.69861 29.2574 8.77379 2.38212E-18 Number of C(=O)-C(H)(NH2)(CH3) pairs 102.84794 21.1148 4.87089 0.00000114762 Number of C(H)(H)!-N+(CH3)(CH3)! pairs 98.343582 22.0108 4.46797 0.00000808299 Number of C(H)!-C(=O)(OH) pairs 125.96594 15.2148 8.27919 1.60166E-16 Number of C(H)*N(H)* pairs 94.285934 27.8309 3.38782 0.000710321 Number of Al#Sb pairs 762.78497 47.5782 16.0322 <<0.00000001 Number of Al(F)(F)(F) 1333.1232 43.1318 30.9081 <<0.00000001 Number of Al-Se pairs 454.89731 23.6283 19.2522 <<0.00000001 Number of C(=O)(OH)-C(H)(H)(NH2) pairs 231.97232 29.2629 7.92719 2.78135E-15 Number of C(H)(H)-S(=O)(=O)(OH) pairs 136.71049 19.5276 7.00088 2.90438E-12 Number of C(H)(H)-P(=O)(OH)(OH) pairs 216.81317 24.8743 8.71635 3.92942E-18 Number of C(H)(H)!-N(H)! pairs 13.4042 4.04304 3.31538 0.000922156 Number of C(=O)(OH)-C(NH2)(CH3)(CH3) pairs 302.08029 41.3215 7.31049 3.11456E-13 Number of C(Cl)*C(Cl)* pairs 24.654335 2.6998 9.13191 9.80222E-20 Number of C*-C(OH)(CH3)! pairs -110.01372 26.7565 4.11166 0.0000399555 Number of C(F)!-C(CH3)! pairs 61.241074 12.7048 4.82031 0.00000147879 Number of Bi+++ atoms 352.58463 41.1347 8.57146 1.36988E-17 Number of O-Sn pairs -257.57654 47.6022 5.41102 0.0000000657937 Number of B#P pairs1170.719 41.6433 28.113 <<0.00000001 Number of B(=S)-S pairs 316.8595 20.8216 15.2178 <<0.00000001 Number of Na+ -123.79003 39.1978 3.15809 0.00159818 Number of C(H)(=O)-O pairs -58.907166 16.9789 3.46943 0.000526275 Number of Cd-- atoms 391.789 41.6433 9.40822 7.70112E-21 Number of Ca++ 253.37018 51.5367 4.9163 0.000000912114 Number of O-(Cl)Ca++ pairs -488.62982 51.5367 9.4812 3.88681E-21 Number of O--Ca++ pairs -283.79565 26.1561 10.8501 4.17952E-27 Number of O-!Ca++! pairs 796.85327 51.5562 15.456 <<0.00000001 Number of C(H)-N+(H)(H) pairs -61.390846 21.2265 2.89218 0.0038434 Number of C(H)(H)!-S(=O)! pairs 44.931171 15.0856 2.97842 0.0029123 Number of Cr atoms 145.29497 29.7631 4.88172 0.00000108663 Number of Co(Cl)(Cl) -1160.7416 58.3829 19.8815 <<0.00000001 Number of C(Br)*C(Br)* pairs 48.27763 6.82492 7.07373 1.73164E-12 Number of C(H)-N(H)(CH3) pairs 77.20224 18.7687 4.11336 0.0000396638 Number of I- atoms 88.442001 20.1726 4.38427 0.0000118929 Number of C(H)-O(NO2) pairs -72.347557 15.1505 4.77526 0.00000184954 Number of Fe(Cl)(Cl)(Cl) -1039.7416 58.3829 17.809 <<0.00000001 Number of Ge*Ge* pairs 84.08075 3.47027 24.2289 <<0.00000001 Number of Ge(=O)(=O) 1111.202 41.6435 26.6837 <<0.00000001 Number of Ge(=S)(=S) 910.71899 41.6433 21.8695 <<0.00000001 Number of He atoms -197.28101 41.6433 4.7374 0.00000222883 Number of H(H) -172.47984 41.6339 4.14277 0.0000349187 Number of C(H)(CH3)(CH3)(CH3) -58.50145 29.2881 1.99745 0.0458341 Number of C(=O)=N pairs -62.78904 10.7119 5.8616 0.00000000489897 Number of C(=O)(OH)-C(NH2)(CH3) pairs 213.63293 23.9098 8.93496 5.75189E-19 Number of Pb*Pb* pairs -47.858238 6.91595 6.91998 5.1274E-12 Number of Pb(Cl)(Cl) 436.1846 43.501 10.027 1.99649E-23 Number of Pb(F)(F) 781.09552 43.5192 17.9483 <<0.00000001 Number of O!-Al-! pairs 627.8299 21.5885 29.0817 <<0.00000001 Number of Al(H)(H)(H) -575.49005 59.4548 9.67945 5.91523E-22 Number of Cl+ atoms-278.59872 43.1959 6.44965 0.000000000123441 Number of Cl 318.17667 43.1972 7.36567 2.07206E-13 Number of N--- atoms -212.90802 56.1526 3.7916 0.000151568 Number of O--O- pairs -465.36569 48.3631 9.62234 1.02124E-21 Number of O--Ta(=O)(=O) pairs 850.90497 65.5632 12.9784 7.25745E-38 Number of B(=O)*O* pairs 176.44218 21.6458 8.15133 4.57879E-16 Number of Mg++(Br)(Br) -421.36053 62.8671 6.7024 2.29294E-11 Number of O-(NO2)Mg++ pairs -541.85596 57.6627 9.39699 8.55146E-21 Number of Mn(=O)(=O) 531.20209 41.6435 12.7559 1.17101E-36 Number of N(#N) -221.74962 42.1975 5.25504 0.000000154569 Number of P(=S)*S* pairs 29.89325 3.47027 8.61409 9.50608E-18 Number of C!-C(H)(NH2)(CH3) pairs 285.43478 45.8699 6.2227 0.000000000531346 Number of Se-- atoms 291.71899 41.6433 7.00519 2.81724E-12 Number of C!-Si! pairs 43.090111 0.81741 52.7155 <<0.00000001 Number of O(NO2)-Ag pairs -374.97394 47.9482 7.8204 6.46063E-15 Number of B-(H)(H)(H)(H) 189.45328 44.1796 4.28825 0.0000183711 Number of O--S(=O) pairs -427.74091 18.9688 22.5497 <<0.00000001 Number of B(OH)(OH)*O* pairs -170.05589 28.2998 6.00908 0.00000000200736 Number of O--Si(=O) pairs 90.149277 23.7056 3.80286 0.000144857 Number of C!-Ta! pairs 107.48257 25.0172 4.29634 0.0000177164 Number of Sn+++ atoms 302.64899 41.6433 7.26766 4.2647E-13 Number of O-Ti pairs -121.08973 14.7267 8.22245 2.55774E-16 Number of Ti(Cl)(Cl)(Cl)(Cl) -449.10001 58.3758 7.69326 1.7377E-14 Number of W(Cl)(Cl)(Cl)(Cl)(Cl)(Cl) 274.46161 41.6758 6.58563 5.02827E-11 Number of W(=O)(=O)(=O) 1360.6863 41.7217 32.6134 <<0.00000001 Number of Zn(=S) 1096.5347 43.5476 25.1802 <<0.00000001 Number of C(H)(H)-C(H)(H) pairs 7.9586196 0.761485 10.4514 2.73484E-25 Number of O-Cr(=O)(=O) pairs -140.76006 49.9593 2.81749 0.00486033 Number of C(H)!-N! pairs -13.461223 2.63093 5.11653 0.000000323668 Number of C*N* pairs -4.8482594 1.53528 3.15791 0.00159916 Number of C(H)(H)!-O! pairs -17.573505 2.9178 6.02287 0.00000000184467 Number of C*-O(CH3) pairs -16.862223 2.27922 7.39824 1.62696E-13 Number of C(H)(H)-O pairs -17.117579 0.633018 27.0412 <<0.00000001 Number of C(H)(H)-C(H)(H)(CH3) pairs -21.393772 4.45672 4.80034 0.00000163331 Number of C(=O)(CH3)-N(H) pairs 45.491943 7.67073 5.93059 0.0000000032357 Number of C(H)*C(NH2)* pairs 17.251396 3.28558 5.25064 0.000000158286 Number of C(=O)(CH3)-O pairs -47.771362 6.94306 6.88045 6.75348E-12 Number of C*-C(H)! pairs -11.411049 3.1203 3.65704 0.000257948 Number of C!-S! pairs 17.416475 4.65526 3.74124 0.000185305 Number of C*C(CH3)* pairs 5.7549176 2.82878 2.03442 0.0419658 Number of Hg atoms 124.98756 19.4746 6.41798 0.000000000151774 Number of Cl- -197.21773 46.3496 4.25501 0.0000213131 Number of C(CH3)!-C(H)(H) pairs -103.18295 29.157 3.53887 0.000405742 Number of C*-C(=O)(NH2) pairs 83.531235 17.4973 4.77395 0.00000186158 Number of C!-C(H)(CH3)! pairs 26.614761 8.916 2.98506 0.00284994 Number of C(CH3)(CH3)(CH3)-N(H) pairs 179.63974 31.8346 5.6429 0.0000000177066 Number of C(H)(OH)!-N+(H)(H)! pairs 214.03468 41.6204 5.14255 0.000000282103 Number of Al-Al pairs 154.86261 49.4229 3.13342 0.00173851 Number of C(NH2)!-C(H)(H)! pairs 104.37872 33.7085 3.09651 0.00196972 Number of C(Br)*C(NH2)* pairs 82.656746 24.7786 3.33581 0.00085714 Number of C(NH2)=N(H) pairs -21.776213 10.2945 2.11531 0.0344558 Number of C(NH2)*C(NH2)* pairs 63.44928 31.4433 2.01789 0.0436594 Number of C(H)(H)-C(H)(NH2)(CH3) pairs 93.923553 17.1572 5.4743 0.0000000462187 Number of C(H)(H)-C(=O)(NH2) pairs 44.940113 10.0033 4.49253 0.00000720795 Number of C(H)(NH2)-C(H)(CH3)(CH3) pairs 80.344742 29.9048 2.68668 0.00724212 Number of C(H)(H)(CH3)-S(=O)(=O) pairs 27.62711 10.5756 2.61235 0.00902083 Number of N+(H)(H)(H)(H) 162.22166 11.9271 13.6011 2.38725E-41 Number of Ar atoms -118.62101 41.6433 2.8485 0.0044117 Number of C!-S pairs -41.783272 18.4811 2.26086 0.0238134 Number of O-As(=O) pairs 135.9718 20.8368 6.52555 7.49367E-11 Number of S!-S! pairs -36.301456 7.86163 4.61755 0.00000398711 Number of N=N(#N) pairs -76.930519 24.9603 3.08212 0.00206727 Number of C(CH3)(CH3)(CH3)-N pairs 30.623857 15.356 1.99426 0.0461811 Number of C(=O)-C(OH) pairs -36.036785 16.8166 2.14292 0.0321707 Number of C(H)-N(CH3)(CH3) pairs 133.79099 23.5294 5.68613 0.0000000137851 Number of C(H)*N+* pairs -48.926697 15.8803 3.08096 0.00207533 Number of C-N(H) pairs -37.080181 15.2151 2.43706 0.0148441 Number of B(OH)(OH)(OH) 153.61574 41.6582 3.68753 0.000229013 Number of C(=O)-C(H)(Br) pairs 80.650787 29.3456 2.74831 0.00601338 Number of C(OH)*N* pairs 36.420216 6.36456 5.72235 0.0000000111611 Number of C!=N(H) pairs 415.57895 119.907 3.46584 0.000533338 Number of C(=S)!-N(CH3)! pairs 94.101509 24.0155 3.91837 0.0000904226 Number of N-N(H) pairs 24.673313 11.1296 2.21691 0.0266774 Number of C(F)*C(=O)* pairs -70.516083 19.9205 3.53988 0.000404202 Number of C(=S)-N(CH3)(CH3) pairs 59.491028 14.1847 4.19403 0.0000279114 Number of C(H)(H)-P pairs 45.449017 10.6641 4.26186 0.0000206721 Number of O--P(=O) pairs -81.68586 15.1725 5.38381 0.0000000764924 Number of C(Cl)(Cl)-P(=O)(OH)(OH) pairs 63.680347 20.7811 3.06434 0.00219392 Number of C(H)*N+(CH3)* pairs 60.144691 9.33522 6.44277 0.000000000129118 Number of P-S pairs779.42969 270.677 2.87956 0.00400036 Number of N(=O)(NO2) -195.82567 42.2098 4.63934 0.0000035907 Number of C(H)-N+(CH3)(CH3)(CH3) pairs 226.20338 31.5647 7.16635 8.90728E-13 Number of C(H)(H)-O(NO2) pairs -212.60596 33.9 6.27156 0.00000000038967 Number of C(H)(H)=C(H)(H) pairs -89.263412 41.3442 2.15903 0.0308985 Number of C-C(H)(H)(NH2) pairs 165.98019 41.3786 4.01125 0.0000613392 Number of F(F) -126.37009 41.6563 3.03363 0.00242953 Number of C(H)!-C(CH3)(CH3)(CH3) pairs 141.52051 41.8843 3.37884 0.00073387 Number of C!-Hf! pairs -87.490044 15.7895 5.54103 0.0000000317188 Number of C(H)(Br)!-C(H)(Br)! pairs 63.97226 13.8103 4.63221 0.00000371597 Number of C(H)(CH3)-N+(CH3)(CH3) pairs 102.90264 23.8388 4.3166 0.0000161723 Number of H+ 393.87665 43.1972 9.1181 1.111E-19 Number of In+++ atoms 227.31749 41.6433 5.45868 0.0000000504456 Number of C(=O)=C(H)(H) pairs -121.68215 41.3422 2.94329 0.00326341 Number of O-Pb pairs 105.03164 22.414 4.68599 0.00000286515 Number of Te- atoms-174 50.5549 3.4418 0.000582915 Number of Li-O pairs -178.54234 46.4941 3.8401 0.000124608 Number of S-- atoms277.63431 48.3631 5.74063 0.0000000100281 Number of O-Mg++ pairs 252.04971 74.7555 3.37165 0.000753245 Number of S!-Mn! pairs -259.60788 30.5993 8.4841 2.88103E-17 Number of C(H)(H)(H)(H) -84.483307 41.3618 2.04255 0.0411533 Number of Ne atoms -177.87102 41.6433 4.2713 0.000019819 Number of C(H)(H)(CH3)-C(H)(H)(NO2) pairs -145.80139 41.3271 3.52798 0.000422761 Number of C(=O)(OH)-C(=O)(OH) pairs 97.907005 30.3563 3.22526 0.00126724 Number of C(=O)(OH)-C(=O)(NH2) pairs 127.64463 41.3571 3.0864 0.00203779 Number of O(=O) -222.58792 41.6435 5.34508 0.0000000946715 Number of O(=O)(=O)-233.05638 41.6737 5.59241 0.0000000236671 Number of B(OH)(OH)-C* pairs 184.42422 41.3457 4.46054 0.00000836692 Number of P(Cl)(Cl)(Cl)(Cl)(Cl) 237.51898 41.6433 5.70366 0.0000000124478 Number of P*S* pairs 40.536499 6.94055 5.84054 0.00000000555536 Number of C(CH3)(CH3)(CH3)-O- pairs 1267.9642 177.638 7.13793 1.09322E-12 Number of C(H)(H)(CH3)(CH3) -96.931572 41.346 2.3444 0.0190994 Number of C(H)(H)=C(H)(CH3) pairs -108.4032 41.337 2.62243 0.00875894 Number of O!-Si! pairs 14.794813 0.958738 15.4315 <<0.00000001 Number of C(=O)(OH)-O- pairs -186.64629 43.5379 4.28699 0.0000184757 Number of S(=O)-S+(=O)(=O) pairs -759.71362 101.183 7.50828 7.13239E-14 Number of S(=O)(=O)(OH)(NH2) 156.73564 41.6614 3.76214 0.00017053 Number of C(=O)*N(Cl)* pairs 11.387084 4.94392 2.30325 0.0213083 Number of C(H)(H)(CH3)-Pb pairs -37.363945 10.8962 3.42907 0.000610875 Number of C(NO2)(NO2)(NO2)(NO2) -258.37326 42.3587 6.09966 0.00000000114862 Number of C(=S)(NH2)(NH2) 168.9846 41.4288 4.07891 0.0000459989 Number of C*-Sn(OH) pairs -31.502596 15.5716 2.02308 0.0431212 Number of C(H)(H)=C(H)(Cl) pairs -81.419472 41.3477 1.96914 0.0489957 Number of C(H)!-O pairs -38.292988 3.93496 9.73148 3.58722E-22 Number of C(=S)!-N(H)! pairs 92.722809 16.8125 5.5151 0.0000000367345 Number of consecutive carbons Squared -0.37051946 0.0446225 8.30342 1.31032E-16 Number of C*C(H)* pairs 4.2022929 0.730823 5.75008 0.00000000948685 Number of C(H)*C(H)* pairs -3.7171538 0.594614 6.25137 0.000000000443086 Number of C(=O)-C(H)(H) pairs -7.2371588 2.79274 2.59142 0.00958776 Number of C(CH3)-N pairs -44.525597 20.6151 2.15985 0.0308347 Number of C*-C(H)(H)(CH3) pairs -16.613678 5.45078 3.04795 0.00231697 Number of C(NH2)-N(H) pairs 50.053059 11.5798 4.32244 0.0000157517 Number of C!-N(H)! pairs 30.516249 5.36187 5.69134 0.0000000133735 Number of C(CH3)!-O! pairs -16.350826 5.59182 2.92406 0.00347152 Number of C(H)-C(#N) pairs -39.541023 12.4776 3.16895 0.00153975 Number of C(H)-C(=O)(NH2) pairs 78.204964 19.4868 4.01323 0.0000608304 Number of C(=O)-N(H)(OH) pairs 51.968231 19.0495 2.72806 0.00639454 Number of C(=O)!-N! pairs -10.108629 2.82536 3.57782 0.000349974 Number of C(H)!-N+(CH3)(CH3)! pairs 258.92725 59.5182 4.35039 0.000013879 Number of Al(I)(I)(I) 370.25681 43.0773 8.59517 1.11819E-17 Number of C(CH3)*C(NH2)* pairs -38.7458 15.689 2.46961 0.0135613 Number of C(NH2)!-O! pairs 74.182983 24.0693 3.08206 0.00206772 Number of C*=N(H) pairs 115.15227 41.7253 2.75977 0.00580673 Number of O(CH3)-P(=S) pairs -25.132898 4.34437 5.78517 0.00000000771575 Number of C(H)-N+(H)(H)(H) pairs 136.83368 42.4953 3.21997 0.00129081 Number of Au atoms 118.07587 43.5938 2.70855 0.00678244 Number of C(H)(Cl)!-C(H)(Cl)! pairs 22.147135 3.99491 5.54384 0.0000000312172 Number of C(CH3)!-C(CH3)(CH3)! pairs 208.10123 23.6314 8.80614 1.79444E-18 Number of Na atoms 89.029167 31.6717 2.811 0.0049593 Number of As(=O)(OH)(CH3)(CH3) 231.29823 41.3554 5.59294 0.0000000235958 Number of C(Cl)*C(NO2)* pairs -53.505379 12.8557 4.16198 0.0000321164 Number of C*-C(=S)(NH2) pairs 95.593239 24.0692 3.9716 0.0000724628 Number of C(F)!-C(=O)! pairs -159.29126 44.022 3.61845 0.000299507 Number of C(=O)!-C(Cl)! pairs 39.231361 13.3027 2.94912 0.00320258 Number of C(=S)-S- pairs -88.985001 45.2629 1.96596 0.0493621 Number of Si(CH3)(CH3)!-Si(CH3)(CH3)! pairs 64.015778 7.09025 9.0287 2.48883E-19 Number of C(F)(F)-C(F)(F) pairs 17.140293 4.6446 3.69037 0.000226476 Number of C(CH3)*C(NO2)* pairs -51.583088 15.8231 3.25999 0.00112212 Number of I(I) 184.41899 41.6433 4.42854 0.00000970356 Number of C(H)!-O(NO2) pairs -88.943802 20.9984 4.23574 0.0000232179 Number of O(CH3)(NO2) -147.42296 41.3718 3.56337 0.000369772 Number of C(H)(OH)-C(H)(H)(Br) pairs 57.613613 20.6875 2.78494 0.00537527 Number of N-(=O) -130.53947 41.6334 3.13545 0.00172652 Number of C(H)(H)(CH3)(NO2) -125.02768 41.331 3.02504 0.00249954 Number of C(H)(CH3)(CH3)(NO2) -130.80139 41.3271 3.16503 0.00156064 Number of C(H)(OH)=C(H)(CH3) pairs -87.964279 41.3234 2.12868 0.0333327 Number of C(H)(NO2)(NO2)(NO2) -202.90681 41.7747 4.85717 0.00000122962 Number of C(NH2)*N* pairs 13.472982 3.45946 3.89454 0.0000997591 Number of C(H)*N* pairs -7.0426259 1.8999 3.70684 0.000212292 Number of C*-S(=O)(=O) pairs 22.882442 10.0033 2.2875 0.0222111 Number of C(H)(H)-C(H)(H)(NH2) pairs 38.04166 11.4653 3.31797 0.00091367 Number of C*-O! pairs -15.716493 3.20105 4.90979 0.000000942754 Number of C(CH3)=C(H)(H) pairs -17.93786 8.12087 2.20886 0.0272326 Number of Al!-Al! pairs 183.17746 17.8474 10.2635 1.86578E-24 Number of C(H)(NH2)-C(H)(H)(CH3) pairs 46.915016 20.873 2.24764 0.0246457 Number of C(H)(H)-N+(H)(H)(H) pairs 237.95277 37.1605 6.40338 0.000000000166885 Number of C(H)(CH3)-C(H)(H)(NH2) pairs 147.58028 41.3215 3.57151 0.000358495 Number of O(CH3)-P(=O) pairs -34.649529 5.40558 6.40995 0.000000000159913 Number of C=N(CH3) pairs 92.246559 41.7487 2.20957 0.0271836 Number of N(CH3)-O(CH3) pairs -76.374573 19.0615 4.00674 0.0000625194 Number of C(Cl)!-N-! pairs -108.93423 42.4842 2.56411 0.0103749 Number of C(H)(H)!-C(NO2)(NO2)! pairs -68.608467 20.8693 3.28754 0.00101814 Number of Al(Cl)(Cl)(Cl) 200.25679 43.0773 4.64878 0.00000343094 Number of N+(CH3)(CH3)-O- pairs 338.89545 97.2072 3.48632 0.000494214 Number of P(=S)-S pairs 27.354614 8.01379 3.41344 0.000646924 Number of C(H)*C(Cl)* pairs 11.888305 2.88618 4.11904 0.0000387018 Number of C(H)-N(H) pairs -31.981466 10.0358 3.18674 0.00144833 Number of C(=O)*C(CH3)* pairs -34.868252 15.7977 2.20717 0.0273505 Number of N*N* pairs -18.964113 6.80897 2.78517 0.00537155 Number of C(H)(OH)!-C(CH3)(CH3)! pairs -240.04755 61.3343 3.91375 0.0000921633 Number of C(H)(F)(F)-N! pairs -128.10916 42.045 3.04696 0.00232462 Number of C(H)(H)(CH3)-N(CH3)(CH3) pairs -91.448189 41.3543 2.21133 0.0270609 Number of C(H)(I)(I)(I) 195.14301 41.3698 4.71704 0.00000246267 Number of Li+ -175.24712 43.1933 4.05728 0.0000504574 Number of C(Cl)(Cl)(=O) -88.833725 41.3684 2.14738 0.0318143 Number of C(=O)-N(H) pairs 20.320049 3.80797 5.33619 0.0000000994042 Number of consecutive carbons 18.00551 2.02576 8.88829 8.70208E-19 Number of C(H)=C(H) pairs 7.8234673 3.55147 2.20288 0.0276515 Number of C(H)-C(F)(F)(F) pairs 71.341713 20.9119 3.41154 0.000651454 Number of N-N(=O) pairs -65.718307 18.9446 3.46898 0.000527147 Number of C(Cl)(Cl)(Cl)(NO2) -121.07478 41.3767 2.92616 0.00344829 Number of C(CH3)!=C(CH3)! pairs 62.660717 24.8733 2.5192 0.0117953 Number of N(=O)(#N)-130.59497 42.1834 3.09589 0.00197387 Number of C(H)(H)-P(=O)(OH) pairs 108.04082 43.7566 2.46913 0.0135796 Number of C-N! pairs 42.861259 13.2508 3.23463 0.00122649 Number of Ca++(Cl) -313.98856 67.4809 4.653 0.00000336173 Number of Si(H)(H)(H)(H) -83.077675 41.6419 1.99505 0.0460951 Number of N atoms crossed with Number of N atoms -3.545449 0.26196 13.5343 5.73958E-41 Number of N atoms crossed with Number of O atoms -4.6315541 0.290998 15.9161 <<0.00000001 Number of N atoms crossed with Number of Cl- atoms -15.835726 7.30877 2.16667 0.03031 Number of N atoms crossed with Square_root_of_Number of consecutive carbons 22.015795 4.77868 4.60708 0.00000419206 Number of N atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs -46.179916 4.28893 10.7672 1.00852E-26 Number of N atoms crossed with Number of C(H)!-C(H)(H)! pairs -4.5407238 0.609226 7.45326 1.07874E-13 Number of N atoms crossed with Number of C(H)(CH3)-C(H)(H)(CH3) pairs 12.346042 4.3297 2.85148 0.00437069 Number of N atoms crossed with Number of C(H)!-C(H)(CH3)(CH3) pairs 19.442434 1.79421 10.8362 4.84409E-27 Number of N atoms crossed with Number of C(=O)-O pairs 6.9141774 1.26654 5.45912 0.0000000503228 Number of N atoms crossed with Number of C*-C(=O)(OH) pairs -9.4475002 3.64925 2.58889 0.00965852 Number of N atoms crossed with Number of H(Cl)_salt -32.192486 8.87005 3.62935 0.000287176 Number of N atoms crossed with Number of C(H)=C(H)(H) pairs 5.515533 2.5348 2.17592 0.0296109 Number of N atoms crossed with Number of C(#N)-C(H)(H) pairs 27.231878 13.8169 1.97091 0.0487929 Number of N atoms crossed with Number of O-Na+ pairs 373.30563 36.4415 10.244 2.27417E-24 Number of N atoms crossed with Number of C(H)(H)-C(H)(H) pairs -1.618377 0.269713 6.00037 0.00000000211712 Number of N atoms crossed with Number of C(H)(H)-O pairs 1.7710106 0.293117 6.04199 0.00000000164025 Number of N atoms crossed with Number of C*-S(=O)(=O)(OH) pairs 111.44151 24.1113 4.62197 0.00000390338 Number of N atoms crossed with Number of C(CH3)(CH3)(CH3)-N(H) pairs -28.934496 7.07176 4.09156 0.0000435699 Number of N atoms crossed with Number of C(H)(H)-O(NO2) pairs 41.920525 9.6121 4.36123 0.0000132116 Number of N atoms crossed with Number of H+ -227.13872 30.0565 7.55705 4.93071E-14 Number of N atoms crossed with Number of C(H)!-O pairs 7.7337079 1.23641 6.25496 0.000000000433076 Number of N atoms crossed with Number of consecutive carbons Squared 0.14912763 0.0237034 6.29139 0.000000000343372 Number of N atoms crossed with Number of H(F)_salt 104.70497 20.8537 5.02093 0.00000053333 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs -19.57074 4.17687 4.6855 0.00000287198 Number of N atoms crossed with Number of C(H)*C(Cl)* pairs -1.8498471 0.823441 2.24648 0.0247195 Number of N atoms crossed with Number of C(H)-N(H) pairs 12.594592 2.87696 4.37774 0.0000122532 Number of N atoms crossed with Number of consecutive carbons -8.1281834 1.2978 6.26307 0.000000000411324 Number of C atoms crossed with Number of C atoms 0.088530011 0.037401 2.36705 0.0179711 Number of C atoms crossed with Number of H atoms -0.11478689 0.056498 2.0317 0.0422408 Number of C atoms crossed with Number of O atoms -0.56579155 0.0428974 13.1894 4.98103E-39 Number of C atoms crossed with Number of N+ atoms 1.8191795 0.395877 4.59531 0.00000443469 Number of C atoms crossed with Number of Br- atoms -6.5563312 1.65921 3.95147 0.000078817 Number of C atoms crossed with Number of Na+ atoms -18.867424 2.30704 8.17821 3.67648E-16 Number of C atoms crossed with Number of Sn atoms -9.1725302 1.65951 5.52727 0.0000000342917 Number of C atoms crossed with Number of K+ atoms -368.17969 44.6014 8.2549 1.95778E-16 Number of C atoms crossed with Number of Pb++ atoms -393.11053 29.2727 13.4292 2.26053E-40 Number of C atoms crossed with Number of Mg++ atoms -14.063262 1.60039 8.78741 2.11454E-18 Number of C atoms crossed with Square_root_of_Number of consecutive carbons -0.79662132 0.119611 6.66012 3.05148E-11 Number of C atoms crossed with Number of C*C* pairs -0.64240646 0.142869 4.49649 0.00000707564 Number of C atoms crossed with Number of C*-N(H)! pairs -2.0825837 0.601862 3.46023 0.000544525 Number of C atoms crossed with Number of C*-O pairs -2.633831 0.336158 7.83511 5.75649E-15 Number of C atoms crossed with Number of C(H)(CH3)-O pairs -0.80098581 0.225675 3.54929 0.000390071 Number of C atoms crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -11.186012 2.13936 5.22866 0.000000178182 Number of C atoms crossed with Number of O--Na+ pairs -14.027068 3.4616 4.0522 0.0000515622 Number of C atoms crossed with Number of C(H)(H)!-C(H)(OH)! pairs -0.85305083 0.219447 3.88728 0.000102779 Number of C atoms crossed with Number of C(H)(H)-S(=O)(=O)(OH) pairs -10.657978 1.91524 5.56482 0.0000000277052 Number of C atoms crossed with Number of O-Sn pairs 7.1002274 1.9416 3.6569 0.00025809 Number of C atoms crossed with Number of C(H)(H)-C(H)(H) pairs -0.74124432 0.133929 5.53462 0.0000000328927 Number of C atoms crossed with Number of C(H)(H)-O pairs 0.16646372 0.0211841 7.85796 4.80925E-15 Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(CH3) pairs 0.57891774 0.291673 1.98482 0.0472231 Number of C atoms crossed with Number of C(=O)(CH3)-O pairs 1.3414042 0.317351 4.22688 0.0000241475 Number of C atoms crossed with Number of N+(H)(H)(H)(H) -11.369203 1.89373 6.0036 0.00000000207568 Number of C atoms crossed with Number of C!=N(H) pairs 37.752983 4.92321 7.66836 2.1054E-14 Number of C atoms crossed with Number of P-S pairs -58.577984 22.164 2.64294 0.0082464 Number of C atoms crossed with Number of C!-C(=O)(OH) pairs -8.7791824 1.52501 5.75679 0.00000000912022 Number of C atoms crossed with Number of C(CH3)!-C(CH3)(CH3)! pairs -8.775939 1.09882 7.98672 1.73048E-15 Number of C atoms crossed with Number of C(H)(H)-N+(H)(H)(H) pairs -17.224033 2.97719 5.78533 0.00000000770821 Number of C atoms crossed with Number of C(H)*C(Cl)* pairs -0.63252455 0.23157 2.73147 0.00632897 Number of H atoms crossed with Number of H atoms 0.089874648 0.0206389 4.35463 0.0000136141 Number of H atoms crossed with Number of F- atoms -137.2794 13.827 9.92833 5.285E-23 Number of H atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs 5.034009 1.08083 4.65754 0.00000328872 Number of H atoms crossed with Number of C*-O pairs 1.7015039 0.287329 5.92179 0.00000000341228 Number of H atoms crossed with Number of C(=O)!-N(H)! pairs -1.3514793 0.343037 3.93974 0.0000827575 Number of H atoms crossed with Number of C(H)(H)-C(H)(H) pairs 0.26834443 0.0669286 4.00941 0.0000618181 Number of H atoms crossed with Number of Cl- -3.0868621 0.493497 6.25508 0.000000000432772 Number of H atoms crossed with Number of O-S(=O)(=O) pairs -3.5524237 0.982318 3.61637 0.000301916 Number of H atoms crossed with Number of C(H)*N+* pairs 1.5331111 0.620059 2.47252 0.0134516 Number of H atoms crossed with Number of O--P(=O) pairs 6.0188088 1.02741 5.85824 0.00000000499818 Number of H atoms crossed with Number of consecutive carbons Squared 0.0011818451 0.000133046 8.88295 9.12293E-19 Number of H atoms crossed with Number of N+(CH3)(CH3)-O- pairs -8.3018284 2.87918 2.8834 0.00395204 Number of O atoms crossed with Number of Na+ atoms -28.148838 7.41206 3.79771 0.000147892 Number of O atoms crossed with Number of Cu++ atoms -524.56848 29.2022 17.9633 <<0.00000001 Number of O atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs -43.360374 2.99374 14.4837 <<0.00000001 Number of O atoms crossed with Number of C*-C(=O) pairs 1.9802017 0.248358 7.97317 1.92845E-15 Number of O atoms crossed with Number of C(H)-C(=O)(OH) pairs -20.961683 3.41088 6.14554 0.000000000863113 Number of O atoms crossed with Number of C(H)(OH)!-C(H)(OH)! pairs -8.1533327 1.09081 7.47458 9.19257E-14 Number of O atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs -10.468503 1.85952 5.62967 0.0000000191095 Number of O atoms crossed with Number of C(H)(CH3)-O pairs 1.6182355 0.650414 2.48801 0.0128807 Number of O atoms crossed with Number of C(H)*C(OH)* pairs -2.8756528 0.546 5.26677 0.000000145074 Number of O atoms crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -47.375156 9.06868 5.22404 0.00000018266 Number of O atoms crossed with Number of C*-C(=O)(OH) pairs -12.688956 2.01646 6.29269 0.000000000340535 Number of O atoms crossed with Number of N!=N! pairs 12.039443 3.82337 3.14891 0.00164912 Number of O atoms crossed with Number of O--Na+ pairs 40.875244 10.869 3.76072 0.000171498 Number of O atoms crossed with Number of C(=O)*N(H)* pairs -13.806948 2.60106 5.3082 0.000000115833 Number of O atoms crossed with Number of C(H)(H)!-N+(CH3)(CH3)! pairs -95.076691 22.1471 4.29296 0.0000179873 Number of O atoms crossed with Number of C(H)!-C(=O)(OH) pairs -24.756193 3.31374 7.47077 9.4594E-14 Number of O atoms crossed with Number of C(H)*N(H)* pairs -33.049191 14.5297 2.27459 0.0229757 Number of O atoms crossed with Number of C(H)(H)-P(=O)(OH)(OH) pairs -26.803774 3.52934 7.59456 3.70627E-14 Number of O atoms crossed with Number of C(H)(H)-C(H)(=O) pairs 0.29970047 0.0490587 6.10902 0.00000000108371 Number of O atoms crossed with Number of C(CH3)!-C(H)(H) pairs 12.51037 2.34032 5.34559 0.0000000944092 Number of O atoms crossed with Number of C*-C(=O)(NH2) pairs -12.587963 6.2173 2.02467 0.0429581 Number of O atoms crossed with Number of C(CH3)(CH3)(CH3)-N(H) pairs -28.813938 9.00896 3.19837 0.0013913 Number of O atoms crossed with Number of C*-S(=O)(=O) pairs -10.919672 2.24181 4.87091 0.00000114748 Number of O atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 6.8793492 2.2122 3.10973 0.00188383 Number of O atoms crossed with Number of K+ -113.23931 13.1341 8.6218 8.89711E-18 Number of O atoms crossed with Number of C(H)(OH)!-C(CH3)(CH3)! pairs 250.95518 47.3574 5.29918 0.00000012167 Number of O atoms crossed with Number of C(=O)-N(H) pairs -2.3636124 0.887518 2.66317 0.0077673 Number of F atoms crossed with Number of C(Cl)*C(CH3)* pairs -46.874962 21.0598 2.2258 0.0260748 Number of N+ atoms crossed with Number of C(=O)-C(H)(H) pairs 54.65897 10.4896 5.21076 0.000000196157 Number of Br- atoms crossed with Number of Na+ atoms 267.19409 51.5848 5.1797 0.000000231571 Number of Br- atoms crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -91.17392 33.4236 2.72783 0.0063991 Number of Br- atoms crossed with Number of N+(H)(H)(H)(H) 145.64482 50.5404 2.88175 0.00397269 Number of Br- atoms crossed with Number of C(H)!-C(H)! pairs -318.25598 126.798 2.50995 0.0121084 Number of Cl- atoms crossed with Number of K+ atoms 142.22136 49.2332 2.88873 0.00388581 Number of Cl- atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs -190.56729 32.7383 5.82093 0.00000000624278 Number of Cl- atoms crossed with Number of N+(H)(H)(H)(H) 141.97762 47.083 3.01548 0.00257953 Number of Na+ atoms crossed with Number of Na+ atoms 186.26077 16.9504 10.9886 9.44836E-28 Number of Na+ atoms crossed with Number of O-Na+ pairs -226.81248 25.5088 8.89155 8.45476E-19 Number of Na+ atoms crossed with Number of Cr atoms -120.9786 28.8579 4.19222 0.000028134 Number of Na+ atoms crossed with Number of O-S(=O)(=O) pairs -158.78622 17.3487 9.15264 8.11903E-20 Number of Na+ atoms crossed with Number of O--P(=O) pairs -146.75935 13.669 10.7367 1.39387E-26 Number of Na+ atoms crossed with Number of C(H)*C(H)* pairs 37.745708 7.61783 4.95492 0.000000749131 Number of F- atoms crossed with Number of F- atoms -174.80473 40.49 4.31723 0.0000161263 Number of Pb++ atoms crossed with Number of Cr atoms -388.29498 65.5254 5.92587 0.00000000332918 Square_root_of_Number of consecutive carbons crossed with Number of C(=O)(OH)-C(H)(NH2) pairs -51.319405 7.3431 6.98879 3.16302E-12 Square_root_of_Number of consecutive carbons crossed with Number of C*-C(=O) pairs -16.633797 4.85404 3.42679 0.000616012 Square_root_of_Number of consecutive carbons crossed with Number of C(H)(H)-C(=O)(OH) pairs -29.045546 3.70573 7.83801 5.62665E-15 Square_root_of_Number of consecutive carbons crossed with Number of C(H)*C(Br)* pairs 6.1587811 1.62387 3.79266 0.00015092 Square_root_of_Number of consecutive carbons crossed with Number of C!=N(H) pairs -317.7637 63.5067 5.00362 0.000000583253 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(CH3)-C(H)(H)(CH3) pairs 80.581802 31.1521 2.58672 0.0097194 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(H)-N(H)(CH3) pairs -142.29471 44.346 3.20874 0.00134218 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)!-C(=O)(OH) pairs 128.90323 34.1762 3.77172 0.000164126 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(H)-O pairs 26.96632 10.8531 2.48467 0.0130018 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(H)-C(H)(H)(CH3) pairs 43.638649 19.9748 2.18468 0.0289617 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(H)-C(=O)(NH2) pairs -44.464703 21.3272 2.08489 0.0371337 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of N+(H)(H)(H)(H) -115.59514 43.7584 2.64167 0.00827731 Number of C*C* pairs crossed with Number of C(H)-C(=O)(OH) pairs -30.094755 13.68 2.19991 0.0278619 Number of C*C* pairs crossed with Number of N!=N! pairs -30.871872 10.9962 2.80751 0.00501322 Number of C*C* pairs crossed with Number of C(=O)*N(H)* pairs 99.643539 17.3982 5.72722 0.0000000108476 Number of C*C* pairs crossed with Number of C(H)!-N! pairs 8.594389 2.68793 3.1974 0.00139595 Number of C*C* pairs crossed with Number of C*N* pairs 2.8513815 0.964522 2.95626 0.00312947 Number of C*C* pairs crossed with Number of consecutive carbons Squared 0.040028084 0.00669077 5.98258 0.00000000235997 Number of C(H)!-C(H)(H)! pairs crossed with Number of C!-C(H)(H)! pairs -2.4161804 0.92026 2.62554 0.0086793 Number of C(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)(CH3)-O pairs -13.892188 4.34143 3.19991 0.0013839 Number of C(H)!-C(H)(H)! pairs crossed with Number of H(Cl)_salt -44.601521 16.036 2.78134 0.00543517 Number of C(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-N(H)! pairs 17.849012 3.70474 4.81788 0.0000014968 Number of C(H)!-C(H)(H)! pairs crossed with Number of C!-C(H)(=O) pairs -33.818588 3.90735 8.65512 6.67707E-18 Number of C!-C(H)(H)! pairs crossed with Number of C(H)*C(NH2)* pairs 19.35121 7.52548 2.57142 0.0101587 Number of C(H)(CH3)-C(H)(H)(CH3) pairs crossed with Number of C(H)*C(NO2)* pairs -20.457251 7.57885 2.69926 0.00697445 Number of C*-N(H)! pairs crossed with Number of C(=O)-O(CH3) pairs 42.727547 15.0646 2.8363 0.00458362 Number of C*-N(H)! pairs crossed with Number of C(=O)!-N(H)! pairs 16.034798 8.00872 2.00217 0.0453242 Number of C*-N(H)! pairs crossed with Number of C(=O)*N(H)* pairs -124.81349 24.1844 5.16091 0.000000255922 Number of C*-N(H)! pairs crossed with Number of C(H)!-C(=O)(OH) pairs -45.827866 22.4139 2.04462 0.0409487 Number of C*-N(H)! pairs crossed with Number of C(H)(H)-C(H)(H)(CH3) pairs 40.573536 15.77 2.57282 0.0101178 Number of C*-N(H)! pairs crossed with Number of C(H)*C(NH2)* pairs -213.9104 48.5839 4.40291 0.000010919 Number of C*-N(H)! pairs crossed with Number of C(NH2)*N* pairs 79.289383 25.7345 3.08106 0.00207465 Number of C*-C(=O) pairs crossed with Number of C(H)(OH)!-C(H)(OH)! pairs -79.407295 20.0199 3.96642 0.0000740521 Number of C*-C(=O) pairs crossed with Number of N+(H)(H)(H)(H) 144.30804 43.1855 3.34158 0.000839554 Number of C*-O pairs crossed with Number of C(H)=C(H) pairs 14.002199 6.18881 2.2625 0.0237121 Number of C*-O pairs crossed with Number of C(H)-C(F)(F)(F) pairs -28.194269 13.1339 2.14669 0.0318695 Number of C(=O)-O pairs crossed with Number of Na+ 325.43384 50.0134 6.50693 8.47426E-11 Number of C(=O)-O pairs crossed with Number of C(H)(H)-O pairs 0.91324151 0.249076 3.66652 0.000248599 Number of C*-C(H)(H) pairs crossed with Number of C*N* pairs -8.8027124 4.40767 1.99714 0.0458682 Number of C*-C(H)(H) pairs crossed with Number of C!-N(H)! pairs -34.032528 12.9538 2.62723 0.00863633 Number of C(H)-C(CH3) pairs crossed with Number of C(H)=C(H)(H) pairs 68.581047 22.1986 3.08944 0.00201714 Number of C(H)-C(CH3) pairs crossed with Number of C(H)!-C(H)(H)(OH) pairs -85.763039 42.541 2.01601 0.0438559 Number of C(H)-C(=O)(OH) pairs crossed with Number of C(H)-C(=O)(OH) pairs 26.134521 12.5548 2.08164 0.0374295 Number of C(H)-C(=O)(OH) pairs crossed with Number of C(H)=C(H)(H) pairs -122.93592 30.5853 4.01945 0.0000592525 Number of C(H)-C(=O)(OH) pairs crossed with Number of C*-C(OH)(CH3)! pairs 202.33081 55.9208 3.61817 0.000299827 Number of C(H)-C(=O)(OH) pairs crossed with Number of C(=O)(CH3)-N(H) pairs -55.188503 18.2342 3.02666 0.00248621 Number of C(H)-C(=O)(OH) pairs crossed with Number of C-C(H)(H)(OH) pairs 183.42113 53.2089 3.44719 0.000571436 Number of C(H)(H)(CH3)-O pairs crossed with Number of C(H)*C(Cl)* pairs -10.65843 3.31507 3.21514 0.00131267 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)(OH)!-C(H)(OH)! pairs 4.6644197 1.48951 3.13151 0.00174982 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C*N* pairs 55.303913 18.4039 3.00502 0.00266975 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)!-O pairs 21.468424 3.65614 5.87187 0.00000000460678 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)!-C(H)! pairs -18.118137 4.81654 3.76165 0.000170862 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C*-O! pairs 60.966274 14.7477 4.13396 0.0000362804 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(=O)-O(CH3) pairs 101.98244 42.1563 2.41915 0.0155948 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C*N* pairs -14.39279 6.04431 2.38121 0.0172956 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(=O)(CH3)-O pairs 108.36066 38.4633 2.81725 0.00486406 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C-C(H)(H)(OH) pairs 59.028477 14.7615 3.9988 0.0000646462 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 87.226784 19.0021 4.59037 0.00000454042 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)=C(H) pairs -16.708124 5.19912 3.21365 0.0013195 Number of C(H)*C(NO2)* pairs crossed with Number of C(H)(H)-S(=O)(=O)(OH) pairs 178.89214 52.2298 3.4251 0.000619857 Number of C(H)*C(NO2)* pairs crossed with Number of C!-S! pairs 60.979393 21.0145 2.90178 0.00372784 Number of C(H)(CH3)-O pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs 221.24783 65.1302 3.39701 0.000686947 Number of C(H)(CH3)-O pairs crossed with Number of C(H)(H)-C(H)(H) pairs -0.52969873 0.224972 2.35451 0.0185882 Number of C(H)*C(OH)* pairs crossed with Number of C*-C(=O)(OH) pairs -15.982204 5.97056 2.67684 0.00745804 Number of C(H)*C(OH)* pairs crossed with Number of C*-O(CH3) pairs -8.1622534 3.66496 2.22711 0.0259875 Number of C(H)*C(OH)* pairs crossed with Number of C(CH3)(CH3)(CH3)-N(H) pairs -26.464287 11.3152 2.33882 0.0193868 Number of C(H)*C(OH)* pairs crossed with Number of C(H)!-O pairs 14.119226 3.69104 3.82527 0.000132333 Number of C*-N pairs crossed with Number of C(CH3)!-C(H)(H)! pairs -37.734982 19.057 1.98011 0.0477498 Number of C*-N pairs crossed with Number of C(H)-N(CH3)(CH3) pairs -111.7738 35.6759 3.13303 0.0017408 Number of C(CH3)!-C(H)(H)! pairs crossed with Number of C(CH3)!-C(H)(H)! pairs 3.9741879 0.542525 7.32535 2.79148E-13 Number of C(CH3)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-O! pairs 21.626305 9.75608 2.2167 0.0266915 Number of C(CH3)!-C(H)(H)! pairs crossed with Number of C(CH3)=C(H)(H) pairs -66.32309 20.7476 3.19666 0.00139955 Number of C*-C(=O)(OH) pairs crossed with Number of C(=O)!-N(H)! pairs -90.832809 23.0004 3.94918 0.000079573 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)(H)!-N(H)! pairs -26.387716 11.6938 2.25655 0.024082 Number of C*-C(=O)(OH) pairs crossed with Number of C(Cl)*C(Cl)* pairs -47.703876 7.95449 5.9971 0.00000000215986 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)*C(NH2)* pairs -24.054916 7.63001 3.15267 0.00162807 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)*C(H)* pairs -11.242102 1.86516 6.02743 0.00000000179375 Number of C(=O)-O(CH3) pairs crossed with Number of C*N* pairs 9.6885223 3.79766 2.55118 0.0107673 Number of C(H)(H)!-C(H)(OH)! pairs crossed with Number of C(H)!-C(=O)(OH) pairs 22.847769 11.1488 2.04935 0.0404834 Number of C(H)=C(H)(H) pairs crossed with Number of C(H)=C(H)(H) pairs 15.789908 7.35814 2.14591 0.0319315 Number of C(H)=C(H)(H) pairs crossed with Number of C(=O)!-N(H)! pairs -8.9161377 3.47355 2.56686 0.0102931 Number of C(H)=C(H)(H) pairs crossed with Number of C*-O(CH3) pairs -16.027327 7.86996 2.03652 0.0417544 Number of C(=O)!-N(H)! pairs crossed with Number of C(=S)!-N(H)! pairs -34.290787 9.71229 3.53066 0.000418521 Number of C(=O)*N(H)* pairs crossed with Number of C(H)!-N! pairs -92.182388 33.9861 2.71236 0.00670508 Number of C(=O)*N(H)* pairs crossed with Number of C*C(H)* pairs -40.517857 7.75399 5.22542 0.000000181313 Number of C(=O)*N(H)* pairs crossed with Number of C(H)-C(#N) pairs 106.05679 38.4529 2.7581 0.00583646 Number of C(H)(H)-N(H)(CH3) pairs crossed with Number of C(H)*C(H)* pairs -23.223818 4.70822 4.93261 0.000000839503 Number of C(H)!-C(=O)(OH) pairs crossed with Number of S!-S! pairs -151.45753 43.1906 3.50672 0.000457922 Number of C(H)!-C(=O)(OH) pairs crossed with Number of C(CH3)!-C(CH3)(CH3)! pairs -156.23033 44.4474 3.51495 0.000444002 Number of C(H)*C(Br)* pairs crossed with Number of consecutive carbons Squared -0.10948846 0.0407415 2.68739 0.00722673 Number of C(H)(H)-S(=O)(=O)(OH) pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 107.08685 35.0549 3.05483 0.00226455 Number of C(H)(H)!-N(H)! pairs crossed with Number of C*-C(H)! pairs -76.972687 13.0392 5.90317 0.00000000381765 Number of C(H)(H)!-N(H)! pairs crossed with Number of C(H)!-C(H)! pairs 24.56002 9.00387 2.72772 0.00640124 Number of C(H)(H)!-N(H)! pairs crossed with Number of C!-C(=O)(OH) pairs 58.699387 21.3654 2.74741 0.0060298 Number of C(Cl)*C(Cl)* pairs crossed with Number of C(H)*C(H)* pairs -7.3570333 3.60321 2.0418 0.0412271 Number of C(Cl)*C(Cl)* pairs crossed with Number of C(=O)!-N! pairs -63.774002 29.963 2.12842 0.0333542 Number of Na+ crossed with Number of C(H)(H)-C(H)(H) pairs -109.38696 44.3438 2.46679 0.0136684 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)!-N(H) pairs 27.828669 7.00481 3.97279 0.0000721031 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(=O)(CH3)-O pairs -5.8102078 2.2629 2.5676 0.0102714 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)-N(CH3)(CH3) pairs -59.724239 15.8867 3.7594 0.000172402 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C!-O! pairs 35.203503 11.2361 3.13307 0.00174059 Number of C(H)!-N! pairs crossed with Number of C(=O)-O- pairs -83.980324 20.0273 4.19328 0.0000280029 Number of C(H)!-N! pairs crossed with Number of C(=O)!-N! pairs 7.8810368 3.47225 2.26972 0.02327 Number of C(H)!-N! pairs crossed with Number of C(H)=C(H) pairs -42.67371 13.8702 3.07665 0.00210553 Number of C(H)!-N(H) pairs crossed with Number of C*-O(CH3) pairs -26.728258 9.41437 2.83909 0.00454374 Number of C(H)(H)!-O! pairs crossed with Number of C(H)(H)!-O! pairs 1.1500937 0.41266 2.78702 0.00534094 Number of C(H)(H)!-O! pairs crossed with Number of C(NH2)*N* pairs 59.757061 24.7516 2.41427 0.0158048 Number of C(H)(H)!-O! pairs crossed with Number of C(H)-N(H) pairs 98.777771 45.0838 2.19098 0.0285024 Number of C(H)(H)-O pairs crossed with Number of N!-N(CH3)! pairs -69.379135 24.9658 2.77897 0.00547498 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 29.909809 9.7249 3.07559 0.00211299 Number of C(H)(H)-C(H)(H)(CH3) pairs crossed with Number of C(H)=C(H) pairs -10.2845 3.76784 2.72955 0.00636585 Number of C(=O)(CH3)-N(H) pairs crossed with Number of C(=O)-N(H) pairs -38.650658 9.85671 3.92125 0.0000893499 Number of C(H)*C(NH2)* pairs crossed with Number of C*C(H)* pairs -2.7830429 1.11562 2.49462 0.0126433 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)*N* pairs 9.1033812 3.05452 2.9803 0.00289447 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)*C(Cl)* pairs -12.784184 6.05841 2.11016 0.0348978 Number of C*-C(H)! pairs crossed with Number of C!-O! pairs 34.165009 10.5856 3.22751 0.00125732 Number of C!-S! pairs crossed with Number of C(H)*C(H)* pairs -5.5156264 1.77186 3.1129 0.00186375 Number of C!-S! pairs crossed with Number of C!-O! pairs -94.937721 43.3906 2.18798 0.0287205 Number of C(NH2)!-C(H)(H)! pairs crossed with Number of consecutive carbons -9.4082146 4.07088 2.3111 0.0208707 Number of N+(H)(H)(H)(H) crossed with Number of C(=O)-O- pairs -37.686054 11.6838 3.2255 0.00126618 Number of C(H)-N(CH3)(CH3) pairs crossed with Number of C(H)*C(H)* pairs -17.178278 6.34457 2.70756 0.00680268 Number of C-N(H) pairs crossed with Number of C(H)*C(H)* pairs 11.099209 4.1221 2.69261 0.00711476 Number of C(H)*N+(CH3)* pairs crossed with Number of C(=O)-O- pairs 60.197147 22.6637 2.65611 0.00793169 Number of C(H)!-C(H)! pairs crossed with Number of C(H)!-C(H)! pairs 1.088267 0.232393 4.68288 0.00000290883 Number of C*C(H)* pairs crossed with Number of C!-C(=O)(OH) pairs 19.356846 7.33899 2.63753 0.00837875 Number of C*C(H)* pairs crossed with Number of C=N pairs -11.197472 2.50319 4.47328 0.00000788547 Number of C(CH3)!-O! pairs crossed with Number of C(H)=C(H) pairs 11.695677 4.5199 2.58759 0.00969475 Number of C!-C(=O)(OH) pairs crossed with Number of C!-C(=O)(OH) pairs 80.90834 11.8943 6.80229 1.15922E-11 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of consecutive carbons -1.1031406 0.30566 3.60904 0.000310548 Number of O-P(=S) pairs crossed with Number of consecutive carbons -4.0331273 0.643739 6.26516 0.00000000040589 Number of C!-O! pairs crossed with Number of consecutive carbons -1.3029441 0.281187 4.63373 0.00000368887 Number of C(Cl)*C(CH3)* pairs crossed with Number of C(Cl)*C(CH3)* pairs 14.675869 3.61284 4.06214 0.0000494204 Number of O(H)(H) 49.421695 0 0 0 ------------------------------------------------------------------ note: response variable: Lit_melting_point__C_ Printout of response values, predicted values and residuals: observed predicted residual abacavir 165 203.85362 -38.85363 abamectin B1a 152 135.81958 16.180416 abamectin B1b 152 172.65204 -20.652046 abecarnil 150.5 132.91705 17.582941 abrine 297 241.7462 55.253803 abscisic acid 162.5 178.89824 -16.398235 AC 303630 100.5 96.816856 3.6831408 acadesine 213.5 172.23286 41.267139 acebutolol 121 137.51183 -16.511827 acecainide 191.5 156.82039 34.679615 acecarbromal 109 84.211266 24.788731 aceclofenac 149.5 149.85649 -0.35649809 acedapsone 291 261.73175 29.26825 acediasulfone 194 180.44792 13.552085 aceglatone 185.5 109.16456 76.335442 acematacin 151.5 171.38084 -19.880842 acenaphthene 93.400002 73.715561 19.684441 acenaphthylene 92.5 66.39315 26.106848 acenocoumarol 197.5 182.87527 14.624719 acequinocyl 59.599998 70.247307 -10.647309 acetal -100 -71.359589 -28.640411 acetaldehyde -67.199997 -44.009708 -23.19029 acetaldoxime 46.5 4.0323625 42.467636 acetamide 81 4.0323625 76.967636 acetaminophen 169.75 170.98433 -1.2343349 acetaminosalol 187 193.88348 -6.8834848 acetamiprid 98.900002 158.91147 -60.011467 acetanilide 118 100.326 17.674007 acetanisole 37.900002 52.045589 -14.145591 acetarsone 245 229.68834 15.311658 acetazolamide 260.5 233.69836 26.801638 acetiamine 123 115.42939 7.5706134 acetic acid 16.6 -7.8828354 24.482836 acetic anhydride -73 -53.192944 -19.807056 acetoacetanilide 85.300003 68.127251 17.172752 acetoacetic acid 36.5 63.706123 -27.206123 acetochlor 61 27.220303 33.779697 acetohexamide 189 186.79311 2.206897 acetol -17 -5.4746389 -11.525361 acetomeroctol 158 194.07787 -36.077866 acetone -94.800003 -41.035721 -53.764278 acetone cyanohydrin -19.299999 16.89768 -36.197681 acetone peroxide dimer 91 48.184353 42.815647 acetone peroxide trimer 91 98.986031 -7.9860311 acetonitrile -46 -12.130595 -33.869404 acetonylacetone -4.4400001 -31.085951 26.645952 acetophenazine 168 159.98543 8.0145693 acetophenone 19.6 25.979719 -6.3797183 acetoxolone 323.5 354.4003 -30.900284 N-Acetylarginine 270 253.0909 16.909103 N-Acetylaspartic acid 138.5 121.3692 17.130802 acetyl bromide -96 -36.253654 -59.746346 4-acetylbutyric acid 13.5 67.394363 -53.89436 acetylcarnitine 145 126.32396 18.676041 acetyl chloride -112 -36.253654 -75.746346 acetylcholine bromide 145 178.30222 -33.302223 acetylcholine chloride 148 169.99532 -21.995319 N-acetylcysteine 110 97.48468 12.515322 N-Acetyldjenkolic acid 170 192.25786 -22.257864 acetylene -81.400002 -64.444725 -16.955276 acetylene dicarboxamide 217 119.36343 97.636574 acetylethanolamine 16 69.095848 -53.095844 acetyl fluoride -84 -47.209114 -36.790886 acetylglucosamine 211 197.26105 13.738952 N-acetylglycine 208 177.01933 30.980673 N-acetylhistidine 158 229.99139 -71.991386 N-acetylmethionine 105.5 98.785248 6.7147484 1-acetyl-3-methylpiperidine -15 14.217512 -29.217512 N-Acetylornithine 200 165.3515 34.648506 acetylpheneturide 100.5 117.75037 -17.250366 2-acetylpyridine 9.1999998 53.071026 -43.871025 3-acetylpyridine 12.7 53.216747 -40.516747 3-acetylpyridine 13.5 53.216747 -39.716747 4-acetylpyridine 15.4 47.344704 -31.944704 acetylsalicylsalicylic acid 155.5 111.69462 43.805382 acetyl sulfamethoxypyrazine 199 204.5751 -5.5751104 acetyl sulfisoxazole 193.5 192.72073 0.77926463 2-acetylthiophene 10.5 31.818975 -21.318975 acetyltributyl citrate -80 -60.017681 -19.982319 N-acetyltryptophan 205 198.66924 6.330771 acibenzolar-S-methyl 133 86.332222 46.667778 Acid violet 5 240 244.19118 -4.1911702 acifluorfen sodium 240 231.58211 8.4178991 acifran 176 143.11905 32.880947 acipimox 178.5 200.5233 -22.023306 acitretin 229 221.33337 7.6666212 aclacinomycin A 165 186.52753 -21.527533 aclonifen 81.5 121.84104 -40.341045 ACN, quinoclamine 199 188.6882 10.311792 aconitic acid 122 172.09569 -50.095695 aconitine 204 218.68259 -14.682589 acranil 238 291.0976 -53.097591 acridine 109 135.52692 -26.52692 acridine orange 165 197.84093 -32.840931 acrinathrin 81.5 92.947205 -11.447204 acrivastine 222 249.08784 -27.087851 acrolein -87.300003 -86.604561 -0.69544017 acrylamide 84.400002 82.551483 1.8485149 acrylic acid 13 -60.687325 73.687325 acrylonitrile -83.5 -50.57391 -32.92609 actinoquinol 287 276.86951 10.130486 actithiazic acid 139.5 138.49052 1.0094784 acyclovir 255 252.38264 2.6173627 adamantane 253 157.99863 95.001373 adenine 361 298.60501 62.394981 adenosine 237 241.82831 -4.8283138 adinazolam 168.5 195.65701 -27.157013 adipic acid 153.2 144.93767 8.2623358 adiponitrile 1.52 10.816833 -9.2968321 adrafinil 159.5 195.46318 -35.963184 adrenalone 235.5 205.51317 29.986839 adrenosterone 222 181.61623 40.383766 affinin 23 82.026604 -59.026608 affinine 265 224.60423 40.395763 aflatoxin B1 268.5 238.3765 30.123505 aflatoxin G1 245 230.18602 14.813973 afloqualone 195.60001 191.91977 3.6802371 agaracic acid 142 96.956123 45.043877 ajmaline 206 176.38875 29.61125 ajugarin I 156 153.35995 2.6400428 aklomide 172 170.58627 1.4137197 alacepril 155.60001 207.36737 -51.767368 alachlor 40.5 16.975939 23.524061 B-Alanine 196 219.49449 -23.494492 D-alanine 292 294.5 -2.5 L-Alanine 297 294.5 2.5 alantolactone 76 125.96669 -49.966694 alanycarb 47 116.63005 -69.630051 2-Alanyl-3-isoxazolin-5-one 204 216.72049 -12.720489 L-alanyl-L-alanine 287 215.24722 71.752769 alanylnorvaline 241 247.22633 -6.2263384 alanylphenylalanine 251 303.80594 -52.805946 albendazole 209 271.19955 -62.199543 albuterol 151 152.06187 -1.0618811 albutoin 210.5 143.22629 67.273712 alclofenac 92.5 87.223557 5.2764421 alclometasone 177 204.78252 -27.782522 aldicarb 99 56.468884 42.531116 aldioxa 230 296.89551 -66.895515 aldosterone 166.5 139.37236 27.12764 aldoxycarb 141 104.53851 36.461498 aldrin 104 107.21223 -3.2122333 alendronic acid 234 238.69226 -4.6922669 alfadolone acetate 176 221.42879 -45.428787 alfaxalone 173 208.35283 -35.352833 alfentanil 140.8 133.84673 6.95328 alfuzosin 235 224.40001 10.599989 algestone 210 211.4091 -1.4091067 algestone acetophenide 150.5 181.0004 -30.500397 alibendol 95 103.25058 -8.2505789 alitretinoin 189.5 197.20462 -7.7046204 alizapride 139 163.39058 -24.390577 alizarin 284 237.11392 46.886082 alizarine blue 269 291.07434 -22.074339 allantoin 232 236.72552 -4.7255292 allene -136 -61.406185 -74.593811 allenolic acid 180.5 191.19151 -10.69152 allethrin -18 2.2888672 -20.288868 allicin 25 -53.848598 78.848602 alliin 164 208.2664 -44.266407 allobarbital 138.5 138.2413 0.25869778 D-Allohydroxyproline betaine249 259.64581 -10.645824 L-4-allohydroxyproline 274 274 -1.0572876E-10 allopregnane 84.5 119.15627 -34.656277 allopregnanolone 177 190.24585 -13.245844 allopurinol 350 310.01813 39.98188 D-allose 128.2 141.21483 -13.014828 alloxydim-sodium 185.5 218.29941 -32.799404 allyl acetate 6 -81.300323 87.300323 allyl alcohol -129 -63.907719 -65.092278 allylamine -88.099998 -41.414127 -46.685871 allylbenzene -40 -27.614103 -12.385896 allyl bromide -119 -91.963364 -27.036633 allyl chloride -134.5 -91.963364 -42.536633 allyl cyanide -87 -68.226311 -18.773687 S-Allylcysteine 218 222.39462 -4.3946266 allylestrenol 80 116.7276 -36.727604 allyl ether -60 -86.086197 26.086193 allyl iodide -99.300003 -91.963364 -7.3366332 allyl isothiocyanate -102 -15.761826 -86.238174 S-Allylmercaptocysteine 188 222.39462 -34.394627 allyl methacrylate -65 -77.798851 12.798851 allyl sulfide -85 -87.712311 2.7123084 allyltrichlorosilane 35 -91.963364 126.96336 allylurea 86 45.9384 40.0616 allyxycarb 67 103.76369 -36.763683 alminoprofen 107 81.499077 25.500919 almitrine 243 255.96863 -12.968629 aloe-emodin 223.5 279.96591 -56.4659 aloin 148.5 212.37308 -63.873077 alovudine 177 190.61595 -13.615954 alpidem 140.5 114.58254 25.917454 alpiropride 168.75 144.27263 24.477373 alprazolam 228.25 199.75282 28.497171 alprenolol 108 45.388687 62.611313 altrenogest 120 127.49652 -7.4965215 altretamine 168 113.16718 54.832821 D-altrose 104 141.21483 -37.214828 alumina 2072 2072 -5.0476956E-11 aluminium 660.20001 660.20001 -5.5592864E-11 aluminum antimonide 1060 1060 -2.2509994E-11 aluminum bromide 97 -10.256793 107.25679 aluminum chloride 190 190 -2.5636382E-11 aluminum distearate 145 140.57843 4.4215741 aluminum fluoride 1290 1290 -5.0476956E-11 aluminum iodide 360 360 -2.3931079E-11 aluminum oxide 2072 2072 -5.0476956E-11 aluminum phosphate 4640 4640 -4.2746251E-11 aluminum phosphide 2530 2530 -2.3646862E-11 aluminum selenide 960 960 -1.8758328E-11 aluminum stearate 118 156.92566 -38.925652 aluminum sulfate 770 770 -8.5151441E-11 aluminum tristearate 118 136.23056 -18.230562 amantadine 196 172.9398 23.060192 ambrisentan 166.5 204.17226 -37.672249 ambroxol 234 254.55037 -20.550364 ambucetamide 134 144.14453 -10.144537 ambuside 206 162.63498 43.365025 amdinocillin 156 179.63412 -23.634132 amdinocillin pivoxil 119 112.21679 6.7832146 ametryn 88 111.35079 -23.350792 amicarbalide 209 235.85838 -26.858381 amicetin 167 184.41005 -17.410046 amidephrine 160 180.31715 -20.317148 This field cannot be left bl148.5 121.29861 27.201387 amidomycin 192 225.07674 -33.076744 amidosulfuron 161.5 135.60028 25.899721 amifampridine 220 220 1.399485E-10 amifloxacin 300 262.05804 37.941963 amikacin 203.5 200.98355 2.5164547 amiloride 241 286.80707 -45.807079 aminacrine 241 155.97624 85.023758 amineptine 228 236.95107 -8.9510679 aminitrozole 264.5 216.03906 48.460945 p-aminoacetanilide 183 167.38171 15.618283 a-Aminoacetic acid 245 267.5 -22.5 aminoacetonitrile 101 33.272385 67.727615 2'-aminoacetophenone 20 79.419785 -59.419785 3'-aminoacetophenone 96 96.241501 -0.24149765 4'-aminoacetophenone 105 96.241501 8.758502 a-Amino-g-N-acetylaminobutyr221 257.19022 -36.190212 4-aminoacridine 108 167.23187 -59.231869 9-aminoacridine 239 155.97624 83.023758 a-Aminoadipic acid 196 223.81993 -27.819927 1-[3'-(g-Amino-a-g-dicarboxy240 235.01909 4.9809127 g-Amino-a-methylene butyric 152 81.300461 70.699539 1-aminoanthraquinone 254 197.12767 56.87233 1-aminoanthraquinone-2-carbo295.5 292.96997 2.5300169 4-aminoantipyrine 109 126.04147 -17.041466 6-amino-5-azaindole 53 53 2.1217517E-10 p-aminoazobenzene 126 119.86884 6.1311631 o-aminoazotoluene 101.5 80.578056 20.921947 2-aminobenzoic acid 145 156.68634 -11.686334 3-aminobenzoic acid 179 160.69524 18.304768 p-aminobenzoic acid (PABA) 188.5 160.69524 27.804768 2-aminobenzonitrile 51 104.84361 -53.843601 3-aminobenzonitrile 52.299999 121.66531 -69.365318 4-aminobenzonitrile 84.5 121.66531 -37.165318 a-Amino-B-(2-methylene cyclo282 252.97472 29.02528 2-amino-1-butanol -2 42.821907 -44.821907 4-amino-1-butanol 17 23.171652 -6.1716523 N-(4-Aminobutyl)-3-aminoprop250.5 229.24895 21.251049 alpha-Aminobutyric acid 305 264.89392 40.106075 beta-aminobutyric acid 192 188.2543 3.745698 g-Aminobutyric acid betaine 182 217.97951 -35.9795 g-aminobutyric acid (GABA) 196 219.57751 -23.577517 6-aminocaproic acid 206 220.52278 -14.522779 aminocarb 93.5 99.018951 -5.5189548 2-Amino-2-carboxyethyl-2-gua223.5 263.16721 -39.667191 S-2-Amino-2-carboxyethylhomo301 268.02933 32.97068 N-e-(2-Amino-2-carboxyethyl)177.5 197.12764 -19.627634 3-Amino-(3-carboxypropyldime134 134 -2.228262E-11 aminochlorthenoxazin 164 167.41637 -3.4163733 1-Aminocyclopropane-1-carbox231 187.69366 43.306339 Amino-d-guanidinovaleric aci238 270.80762 -32.807625 a-Amino-d-hydroxyvaleric aci216 204.33876 11.661239 a-Amino-(2,5-dihydro-5-methy221.5 212.84952 8.6504755 a-Amino-e-amidinocaproic aci132.5 179.06551 -46.565506 2-Aminoethanesulfonic acid 308 314 -6 aminoethyl ethanolamine -38 27.365019 -65.365021 2-Aminoethylphosphonic acid 280.5 220.88339 59.616608 aminoethylpiperazine -19 52.08535 -71.08535 a-Amino-g-[2-(4-carboxy)-thi237.5 231.69135 5.80866 a-Aminoglutaramic acid 185 200.15186 -15.151859 3-Aminoglutaric acid 281 204.44362 76.556389 a-Aminoglutaric acid 204 207.70155 -3.7015522 aminoglutethimide 224 277.43542 -53.435432 a-Amino(O-guanidyl)-g-hydrox184 208.5394 -24.539392 2-Amino-4,5-hexadienoic acid200 225.87596 -25.875961 p-aminohippuric acid 198.5 214.35123 -15.851227 a-Amino-B-hydroxybutyric aci255 204.98227 50.017727 g-Amino-B-hydroxybutyric aci196 214.21541 -18.215403 gamma-amino-beta-hydroxybuty223 114.22598 108.77402 2-Amino-3-hydroxymethyl-3-pe160.5 212.65636 -52.156349 a-Amino-B-hydroxyphenylpropi307 250.69658 56.303429 a-Amino-B-hydroxypropionic a228 207.15565 20.844351 4-amino-2-hydroxytoluene 162 108.19823 53.801769 2-amino-5-hydroxyvaleric aci231.5 204.33876 27.161238 a-Amino-B-3-Indolepropionic 282 258.88843 23.111578 a-Aminoisobutyric acid 335 335 -3.3139713E-11 B-Aminoisobutyric acid 180.5 180.5 2.3192115E-11 a-Aminoisocaproic acid 293 223.52756 69.472443 a-Aminoisovaleric acid 292.5 303.75 -11.25 D-4-Amino-3-isoxazolinone 156 92.958252 63.041748 2-Amino-4-ketohexanoic acid 142.5 200.56058 -58.060574 a-Amino-3-keto-5-isoxazolidi207 206.45131 0.54869789 a-Amino-3-keto-4-isoxazoline177.5 200.94328 -23.443291 aminolevulinic acid 157 120.3289 36.671093 a-Amino-B-methylaminopropion166 166 2.6375346E-11 4-aminomethylbenzoic acid 293 188.11398 104.88602 a-Amino-B-methyl-g,d-dihydro209 200.27292 8.7270832 2-Amino-4-methyl-5-hexenoic 260 210.06943 49.930569 2-Amino-5-methyl-4-hexenoic 265 227.42589 37.574104 aminomethyl propanediol 110 19.29702 90.70298 2-amino-2-methyl-1-propanol 30.5 -4.0931087 34.593109 2-amino-4-methylthiazole 44.400002 46.748344 -2.3483453 a-Amino-B-methyl-valeric aci285.5 285.5 -1.961098E-11 aminometradine 143.5 157.23546 -13.735456 3-amino-2-naphthoic acid 214 205.05957 8.9404316 1-Amino-2-nitrocyclopentane 150 199.82083 -49.820831 a-Amino-octanoic acid 270 264.32364 5.6763554 L-2-amino-4-pentenoic acid 283 204.22105 78.778946 2-amino-4-pentynoic acid 241.5 226.04295 15.457047 aminophenazone 134.5 118.92752 15.572482 m-aminophenol 123 124.28951 -1.2895069 o-aminophenol 174 82.883575 91.116425 p-aminophenol 187.5 124.28951 63.210491 4-amino-D-phenylalanine 269 245.73798 23.26203 4-amino-3-phenylbutyric acid198 113.21558 84.784424 a-Amino-B-phenylbutyric acid176.5 234.72592 -58.225922 B-Amino-B-phenylpropionic ac222 118.27338 103.72662 2-amino-4-phosphonobutyric a226.5 265.98306 -39.483067 2-amino-3-phosphonopropionic228 262.97632 -34.976334 2-amino-4-picoline 100.25 92.668571 7.5814271 a-Aminopimelic acid 204 222.31818 -18.318176 1-Amino-D-proline 155 172.30473 -17.304731 cis-3-Aminoproline 215 179.18774 35.812252 2-aminopropanol 8 -7.2402582 15.240258 p-aminopropiophenone 140 81.039421 58.960579 N-Aminopropylmorpholine -15 13.264642 -28.264641 aminopropylon 181 172.1133 8.8867016 3-aminopyrazine-2-carboxylic205 219.17566 -14.175659 3-amino-4-pyrazolecarboxylic135 192.59808 -57.598087 2-aminopyridine 58.099998 89.697784 -31.597786 3-aminopyridine 58.5 117.46088 -58.960873 4-aminopyridine 161 117.46088 43.539127 aminopyrine 134.5 118.92752 15.572482 aminorex 137 176.96875 -39.968742 p-aminosalicylic acid hydraz195 198.43349 -3.4334898 p-aminosalicylic acid 150.5 191.69957 -41.199562 a-Aminosuccinamic acid 236 199.01054 36.989452 a-Aminosuccinic acid 270 229.75972 40.240273 2-aminothiazole 90.5 30.823265 59.676735 2-amino-4-thiazoleacetic aci130 167.95216 -37.95216 a-amino-2-thiopheneacetic ac209 249.04971 -40.049709 aminotrimethylene phosphonic157 132.38113 24.618868 amiodarone 156 140.50212 15.497883 amisometradine 175 149.17552 25.824474 amisulpride 181.5 174.35307 7.1469221 amitraz 87 120.69952 -33.699528 amitriptyline 188 93.307838 94.692162 amitriptylinoxide 229 236.67845 -7.6784468 amitrole 154 85.228134 68.771866 amlodipine 178.5 200.77654 -22.276529 ammonia -77.699997 -49.61636 -28.083641 ammonium acetate 114 76.922241 37.077763 ammonium benzoate 194.5 194.5 -3.4390268E-10 ammonium bifluoride 123 123 -5.6871841E-11 ammonium bimalate 160.5 194.20815 -33.708153 ammonium bisulfate 147 164.72325 -17.723255 ammonium bromide 452 452 -5.0931703E-11 ammonium caprylate 77.5 67.40728 10.092718 ammonium carbamate 60 131.27718 -71.277176 ammonium carbonate 58 64.993271 -6.9932728 ammonium chloride 340 340 -4.6270543E-11 ammonium dithiocarbamate 99 99.216064 -0.21606278 ammonium fluoride 100 100 -3.5669245E-11 ammonium formate 116 84.382553 31.617449 ammonium lactate 92.5 68.973091 23.526907 ammonium nitrate 169.8 170.32791 -0.52790534 ammonium palmitate 72 63.705494 8.2945061 ammonium stearate 22 57.308605 -35.308605 ammonium sulfamate 131.5 155.80473 -24.304733 ammonium sulfate 250 268.71057 -18.710579 ammonium thiocyanate 149.60001 113.96645 35.633556 ammonium valerate 108 59.872116 48.127884 amobarbital 157 139.45413 17.54586 amocarzine 193 167.02222 25.977783 amodiaquin 208 181.78026 26.219736 amolanone 43.5 101.5676 -58.067608 amoxapine 175.60001 174.10432 1.4956691 amoxicillin 194 220.45732 -26.457325 amphenidone 183.5 147.57106 35.928947 amphetamine 83.5 117.83757 -34.33757 amphetaminil 86 62.223324 23.776676 amphotericin B 170 170 -6.6305006E-09 ampicillin 200.5 207.96214 -7.4621472 ampiroxicam 160 171.19832 -11.198315 amsacrine 235 250.80853 -15.808526 amtolmetin guacil 118.5 152.46724 -33.967239 amygdalin 224.5 196.26973 28.23027 amyl acetate -87.5 -78.272346 -9.2276554 n-amylamine -54 -24.821308 -29.178692 n-amyl butyrate -73.199997 -90.43943 17.239429 amyl chloride -99 -86.205925 -12.794077 amyl cinnamal 80 32.023521 47.976479 amyl ether -69.43 -96.871201 27.441202 amylmetacresol 24 33.824867 -9.8248653 amylocaine hydrochloride 178 132.55656 45.443436 anabasine 9 12.47997 -3.4799697 anagestone 191.5 180.29828 11.201717 anagrelide 280 251.60538 28.394617 anastrozole 130.14999 180.85947 -50.709465 ancitabine 269 269 1.7109869E-10 ancymidol 110.5 140.69876 -30.198757 andrographolide 232 235.29861 -3.2986209 androstane 64.599998 120.75658 -56.156574 4-androstene-3,17-dione 158 157.36501 0.63500148 androsterone 185 178.80907 6.1909394 anemonin 158 153.30623 4.693779 anethole 21.4 21.664179 -0.26417881 anhalamine 188 129.03864 58.961361 anilazine 160 180.95406 -20.954054 anileridine 276 222.56458 53.435432 aniline -6 46.748276 -52.748276 aniline mustard 45 0.22139561 44.778603 anilofos 51.5 48.792835 2.7071638 aniracetam 121 106.4544 14.545599 p-anisaldehyde 0.14 50.687943 -50.547943 anise alcohol 24.5 35.881996 -11.381997 p-anisic acid 184 164.06534 19.934662 anisole -37 -15.237861 -21.762138 anisomycin 140.5 123.76066 16.739346 anisotropine methylbromide 329 329 -6.0219918E-10 o-(p-anisoyl)benzoic acid 146 176.64528 -30.645287 anisyl acetate 84 21.849421 62.150578 anisylacetone 8.3999996 30.395958 -21.995958 p-anol 93.5 75.733307 17.766697 anserine 241 213.83319 27.166815 antazoline 228 127.99361 100.00639 antheridiol 252.5 224.27202 28.227985 anthracene 215 105.69521 109.30479 anthralin 178.5 205.30005 -26.800053 anthramycin 190 232.28488 -42.284874 anthranilic acid 145 156.68634 -11.686334 B-Anthraniloyl-a-aminopropio191 189.99945 1.0005438 anthranol 152 126.62801 25.371992 anthraquinone 285 145.49126 139.50874 anthrarobin 208 203.22086 4.7791471 anthrarufin 280 244.72205 35.27795 anthrone 155 118.22342 36.776577 Antibiotic 1233A 84 84 -7.3347906E-10 anticapsin 240 216.13014 23.869852 antimony 630.63 630.63 1.4779289E-12 antimony trioxide 656 656 -4.0245141E-11 antimycin A 149.5 203.76923 -54.269226 antipyrine 114 96.686684 17.313318 antrafenine 89 177.9108 -88.910805 apazone 228 151.07846 76.921539 aphidicolin 219 194.55128 24.448719 apholate 147.5 184.59807 -37.098076 apicycline 144.5 144.5 1.1739019E-09 apigenin 326 306.77023 19.229782 apiole (dill) 29.5 4.0847569 25.415243 apiole (parsley) 29.5 4.0847569 25.415243 apoatropine 62 104.45466 -42.454662 apocodeine 124 166.95912 -42.959129 apocynin 115 90.25061 24.74939 apramycin 246 168.48921 77.51078 aprindine 120.5 78.488525 42.011471 aprobarbital 140.75 126.17883 14.571164 apronalide 194 93.314461 100.68554 arabinose 158.5 133.81502 24.684986 L-arabinitol 102 90.598969 11.401031 arachidic acid 75.400002 71.188675 4.2113223 arachidonic acid -49.299999 -32.386238 -16.913763 arachidyl alcohol 64.5 43.893612 20.606388 aranidipine 155 113.64471 41.355289 aramite -37.299999 56.620926 -93.920921 arbaclofen 207 135.04192 71.958084 arbekacin 178 135.18713 42.81287 arborescin 141 113.12035 27.879646 arbutin 199.5 139.34877 60.15123 argatroban 178 163.26547 14.734534 arginine 238 270.80762 -32.807625 argon -189.34 -189.34 -2.1884716E-12 alpha-parinaric acid 85.5 32.753452 52.746548 aristolochic acid 271 287.65726 -16.657272 arotinolol 148.5 192.57993 -44.079922 arprinocid 245.5 288.94266 -43.442646 arsabenzene -54 -46.179184 -7.820816 arsanilic acid 232 131.69307 100.30693 arsenic acid 35.5 54.642715 -19.142715 arsenic trioxide 313 313 -3.3480774E-11 arsthinol 164.5 188.52873 -24.028727 arteether 81 30.988495 50.011505 artemether 88 110.77437 -22.774368 artemisinin 156.5 126.03085 30.469149 artesunate 133 143.66951 -10.669502 ascaridole 3.3 18.104965 -14.804965 ascorbic acid [vitamin C] 191 167.53625 23.463751 ascorbyl palmitate 115 135.14392 -20.143919 asparagine 236 236 -3.0155434E-11 asparagusic acid -76 -76 -7.7918116E-11 aspartame 246.7 246.7 -5.6655836E-10 aspartic acid 270 229.75972 40.240273 aspirin 135 145.93901 -10.939011 aspoxicillin 196.5 183.80823 12.691773 astemizole 149.10001 189.42946 -40.32946 asulam 144 147.30991 -3.3099122 atenolol 159 167.25159 -8.2515869 atipamezole 213 159.89507 53.104942 atorvastatin 160 197.65816 -37.658157 atovaquone 217.5 217.53232 -0.032321189 atracurium besylate 87.5 102.64597 -15.145975 atrazine 174 129.5639 44.4361 atrolactic acid 89 85.235252 3.7647469 atropic acid 106.5 68.068985 38.431015 atropine 118.5 115.29993 3.2000651 auranofin 110.5 110.5 -2.3675284E-10 aurin 308 238.55026 69.449738 avobenzone 82.5 72.239456 10.260541 azacitidine 229 217.99777 11.002233 azaconazole 112 83.325378 28.67462 azacosterol 147 154.05901 -7.0590034 azacyclonol 160.5 211.78314 -51.283142 azadirachtin 157 201.26025 -44.260262 azafenidin 168 146.79695 21.203053 5-azaindole 110 109.23258 0.76742029 azamethiphos 89 105.19705 -16.197048 azanidazole 233.5 192.16441 41.335587 azaperone 74 100.73066 -26.730659 azaserine 154 184.96713 -30.967127 azatadine 153 157.50626 -4.5062556 azathioprine 243.5 231.79208 11.707918 6-azauridine 160.5 206.38715 -45.887142 azelaic acid 105 132.25 -27.250006 azepane -37 11.868413 -48.868412 azidamfenicol 107 117.45545 -10.455451 azilsartan medoxomil 213 220.2243 -7.2243009 azimsulfuron 170 186.1996 -16.1996 azinphos-ethyl 53 78.323112 -25.323114 azinphos-methyl 72.400002 116.01613 -43.616127 azintamide 97.5 90.889786 6.6102138 aziprotryn 95 75.402206 19.597795 aziridine -77.900002 -0.65455842 -77.245445 azithromycin 114 154.83641 -40.836414 azobenzene 68 66.684029 1.3159735 2,2'-azobisisobutyronitrile 101.5 74.652771 26.847225 azocane 29 14.623613 14.376387 azocyclotin 210 207.64702 2.3529801 azodicarbonamide 225 141.55022 83.449776 azoxystrobin 116 146.85797 -30.857969 azulene 99 42.927158 56.072842 baclofen 207 135.04192 71.958084 baikiain 273.5 215.25835 58.241657 bamethan 124 92.767319 31.232683 bamifylline 80.199997 171.34808 -91.148079 bamipine 115 81.910316 33.089684 barban 75.5 102.31275 -26.812748 barbital 190 176.93088 13.069121 barbituric acid 248 233.15198 14.848026 barnidipine 138 111.80352 26.19648 batimastat 237 200.81538 36.184612 batyl alcohol 70.5 82.264938 -11.764935 Bayer polysiloxane insectici-38 4.812006 -42.812008 Bayer polysiloxane insectici17.5 -15.93393 33.433929 B,B'-Dithiodi-(a-aminopropio261 271.87964 -10.87964 bebeerine 215 235.12689 -20.126884 beclamide 94 69.002693 24.997307 befunolol 115 129.51089 -14.510889 behenic acid 81 69.042137 11.95786 behenyl alcohol 70 49.263206 20.736794 behenyl hydroxyethyl imidazo47 52.064621 -5.0646224 bemegride 127 99.626862 27.37314 benactyzine 51 53.641258 -2.6412575 benalaxyl 79 75.275215 3.7247829 benazepril 148.5 153.81508 -5.3150759 benazolin 193 177.05263 15.947378 benazolin-ethyl 79.199997 76.613625 2.5863719 bencyclane 132 65.866837 66.133163 bendazac 160 176.81615 -16.816141 bendiocarb 126 85.962868 40.037136 benefin 65 74.982849 -9.9828491 benfuresate 33.5 57.947498 -24.4475 benmoxine 93.5 123.98613 -30.48613 benodanil 137 105.74377 31.256222 benorylate 175.5 168.96782 6.532176 benoxacor 107.6 72.456856 35.143143 benoxaprofen 189.5 167.98434 21.515663 benperidol 170.89999 151.42166 19.478342 bensulfuron-methyl 186.5 178.64917 7.850831 bensulide 34.400002 51.447353 -17.047352 bensultap 82.5 81.056847 1.443153 bentazone 138 149.657 -11.656999 bentranil 123.5 151.41402 -27.914015 benz[e]acephenanthrylene 164 214.97975 -50.979752 benzadox 140 139.56813 0.43187144 beta-benzalbutyramide 133 119.52748 13.472515 benzal chloride -17 -8.9147959 -8.0852041 benzaldehyde -26 24.383121 -50.383121 benzalkonium chloride 31 42.239414 -11.239414 benzamide 128.5 136.39032 -7.8903174 benzanilide 165 98.521637 66.478363 1,2-benzanthracene 158 171.94266 -13.942658 benzanthrone 169 194.02867 -25.028677 benzarone 124.3 138.53517 -14.23517 benzbromarone 151 134.8526 16.147408 benzene 5.5 -42.852398 48.352398 1,2-benzenedithiol 28.5 -16.137283 44.637283 benzenesulfonamide 150.5 79.11438 71.38562 benzene sulfonic acid 65 74.577621 -9.5776196 benzestrol 164 158.87906 5.1209354 benzhydrylamine 34 72.104752 -38.104755 benzidine 120 151.0173 -31.017303 benzil 94.800003 72.373741 22.426256 benzilic acid 151 133.92863 17.071365 benzilonium bromide 203.5 164.26321 39.23679 benzimidazole 171 127.29457 43.705429 benziodarone 167 131.68398 35.316025 benznidazole 189 185.20149 3.7985027 benzocaine 92 70.211418 21.78858 benzofenap 133.3 150.96733 -17.667324 benzo[b]fluoranthene 168 214.97975 -46.979752 benzo[j]fluoranthene 165 214.97975 -49.979752 benzo[k]fluoranthene 217 227.92804 -10.928042 benzofuran -18 25.05386 -43.05386 benzohydrol 69 65.523872 3.4761286 benzohydroxamic acid 128 138.85866 -10.858657 benzoic acid 122.4 128.53107 -6.1310606 benzoic anhydride 42.5 41.01519 1.4848096 benzoin 137 82.708878 54.291122 benzonitrile -12.7 52.435555 -65.135551 benzo[ghi]perylene 278 285.64258 -7.6425853 benzophenone 47.799999 30.138437 17.661562 benzophenone-6 139.5 133.26457 6.2354331 benzo[a]pyrene 179 227.92804 -48.928043 benzo[e]pyrene 178.5 239.03094 -60.530952 benzo[f]quinoline 93 134.26483 -41.264835 1,4-benzoquinone 115 55.559155 59.440845 benzoquinonium chloride 193 206.75465 -13.754653 benzoresorcinol 144.5 148.87299 -4.3729844 benzo(RST)pentaphene 283.60001 300.75751 -17.157516 1,2,3-benzotriazole 100 137.41945 -37.419445 benzotrichloride -5 -0.99748665 -4.0025134 benzotrifluoride -29.049999 -33.863869 4.8138685 benztropine 143 126.52219 16.477812 benztropine mesylate 143 181.00789 -38.007893 benzoxazinone 174 138.82248 35.177513 benzoxazole 31 70.07061 -39.07061 benzoximate 73 71.235924 1.7640731 benzoxiquine 119 93.665779 25.334217 benzoxonium chloride 108 72.444923 35.555077 benzoyl chloride -1 32.30043 -33.30043 benzoylpas 260.5 218.06274 42.437252 benzoyl peroxide 105 121.57705 -16.577051 3,4-benzphenanthrene 68 146.5006 -78.500595 benzquinamide 131 128.01352 2.9864731 benzthiazole 2 57.120739 -55.120739 benzydamine 160 109.34565 50.65435 benzyl acetate -51.299999 -5.1397133 -46.160286 benzyladenine 233 293.4585 -60.4585 6-benzyladenine 234 199.93695 34.063053 benzyl alcohol -15 9.0877514 -24.087751 benzylamine 10 21.844814 -11.844814 6-benzylaminopurine 233 199.93695 33.063053 N-benzylaniline 37.5 49.621452 -12.121451 benzyl benzoate 19 18.888338 0.11166216 benzyl bromide -3.9000001 -16.652355 12.752355 benzyl carbamate 87.5 82.007767 5.4922357 benzyl chloride -43 -16.652355 -26.347645 benzyl cinnamate 37 51.039997 -14.039995 benzyl cyanide -23.799999 -6.9224691 -16.877531 benzyl ether 2.5 2.2328033 0.26719671 benzyl fumarate 59 54.958866 4.0411358 benzylhydrochlorothiazide 261 235.06059 25.9394 benzylideneacetone 41.5 50.948189 -9.4481907 benzylideneaniline 48 45.609665 2.3903337 benzyl methyl ether -52.599998 -19.744688 -32.855312 benzylmorphine 132 170.96097 -38.96096 benzylpenicillinic acid 83.5 188.46539 -104.9654 o-benzylphenol 20.5 85.47612 -64.97612 p-benzyl phenol 84 113.83295 -29.832949 benzyl salicylate 130.5 64.406853 66.093147 benzylsulfamide 171 145.91457 25.08543 benzyl sulfide 49 -0.14879869 49.1488 p-(benzylsulfonamido)benzoic229.5 188.76965 40.730347 benzylurea 147.5 94.68528 52.814724 berberine 145 176.29861 -31.298609 bergapten 188 164.70509 23.294899 bermoprofen 128.5 186.43993 -57.939934 betaine 293 214.76544 78.23455 betamethasone 232.5 254.3627 -21.862703 betamipron 120 154.49985 -34.499844 betasine 178.5 164.80865 13.691348 betaxolol 71 85.285133 -14.285135 bethanidine 196 196 -3.1008085E-11 betonicine 243.5 230.53938 12.96062 betulin 250 232.32539 17.674604 betulinic acid 317 325.83731 -8.8373022 bevantolol 137.5 96.239883 41.260117 bevonium 134.5 144.63565 -10.135653 bexarotene 230 234.72807 -4.7280684 bezafibrate 186 163.46834 22.531664 bezitramide 147 197.67201 -50.672005 BHC (hexachlorocyclohexane) 112 112.33334 -0.33333334 BHT 71 -1.0633106 72.063309 bialaphos 160 148.52 11.479995 bibenzonium bromide 145.5 153.09203 -7.5920315 bibenzyl 52.200001 36.426281 15.773719 bicalutamide 192 191.6862 0.31379014 bicine 194 122.42351 71.576492 bicozamycin 189.5 236.69417 -47.194164 bicyclo(1,5)octane 145.5 54.772038 90.727966 bidisomide 140.5 117.08158 23.418421 bietanautine 169 149.40068 19.599318 bifemelane hydrochloride 119 110.94202 8.0579805 bifenazate 122 160.87473 -38.874725 bifenox 85 133.03172 -48.031727 bifenthrin 60.5 64.817932 -4.3179283 bifluranol 158.5 128.80318 29.696817 bifonazole 142 172.04991 -30.049906 binapacryl 70 43.719032 26.280968 binedaline 52.5 129.19827 -76.698273 bioallethrin -40 2.2888672 -42.288868 bioresmethrin 32 52.583897 -20.583897 biotin 232.5 175.26503 57.234974 biperiden 114 132.77577 -18.775764 biphenyl 70.5 43.591621 26.908381 p-biphenylamine 53.5 100.76003 -47.260036 2,2'-bipyridine 72 97.267227 -25.267227 bisacodyl 133.5 130.25185 3.2481477 2,5-bis(1-aziridinyl)-3,6-bi80 112.16575 -32.165752 bisbentiamine 146.5 150.28531 -3.7853067 2,3,4,5 bis(2-butylene) tetr-80 -65.979195 -14.020806 bis(2-ethylhexyl)sebecate -48 -27.106279 -20.893721 Bismark Brown R 132.5 134.84874 -2.3487387 bismuth 271.5 281.86563 -10.365635 bismuth ethyl camphorate 63 52.634365 10.365635 bisoxatin acetate 190 175.6996 14.300393 bisphenol A 153 170.38443 -17.384426 bisphenol B 120 165.96071 -45.960712 bisoprolol 100 63.59314 36.40686 bis(tributyltin) oxide -45 -17.163427 -27.836573 1,4-bis(trichloromethyl)benz109 33.854797 75.145203 bitertanol 118 141.13106 -23.131062 bithionol 188 141.23328 46.766731 bitoscanate 132 92.347527 39.652477 blasticidin-S 235.5 197.2103 38.289703 bolandiol 170 163.99495 6.0050435 bolasterone 164 131.66313 32.336864 boldenone 165 153.5096 11.490407 boldine 163 197.06256 -34.062565 borazine -58 -3.393925 -54.606075 boric acid 171 171 -3.3708147E-11 bornane 158.5 119.35175 39.148247 d-borneol 208 154.77435 53.225651 bornyl acetate 28 103.92357 -75.923569 bornyl chloride 132 113.51614 18.483858 boron arsenide 2027 2027 -3.1832315E-12 boron nitride 3000 3000 -3.2741809E-11 boron phosphide 1100 1100 -2.9558578E-12 boron sulfide 563 563 -1.2505552E-12 boron trichloride -107.3 -70.718987 -36.581013 boron trifluoride -126.8 -103.58537 -23.214628 brallobarbital 168.5 166.75606 1.7439426 brassidic acid 61.5 36.216274 25.283726 brassinolide 274.5 235.52919 38.97081 Brefeldin A 204.5 186.46365 18.036339 brequinar 316 296.52057 19.479427 bretylium tosylate 98 83.227203 14.772799 brimonidine 252 239.13989 12.860103 brodifacoum 230 237.66415 -7.6641498 brodimoprim 226.5 207.29573 19.204269 bromacil 158.5 161.24429 -2.7442877 bromadiolone 205 218.51016 -13.510158 bromal hydrate 53.5 -0.12677956 53.626778 bromazepam 237.75 251.9572 -14.207204 Bromcresol green 218.5 257.83945 -39.339451 Bromcresol purple 241.5 239.0484 2.451597 bromethalin 150.5 200.76587 -50.265865 bromhexine 238 205.32265 32.677345 bromine -7.1999998 -70.718987 63.51899 bromisovalum 148 182.94591 -34.945911 2-bromoacetamide 90 11.608669 78.391335 p-bromoacetanilide 168 137.55708 30.442915 bromoacetic acid 50 -0.12677956 50.126778 bromoacetone -36.5 -33.530289 -2.9697132 3-bromoaniline 16.799999 84.109291 -67.309296 4-bromoaniline 66.400002 84.109291 -17.709293 2-bromobenzaldehyde 21.5 42.744961 -21.244959 bromobenzene -31 -5.3116317 -25.688368 2-bromobenzoic acid 149 158.13499 -9.1350002 4-bromobenzoic acid 254 188.22621 65.773781 1-bromobutane -112 -98.608444 -13.391556 2-bromobutanoic acid -4 4.7853913 -8.7853918 bromobutide 180.10001 145.15408 34.945911 3-bromo-d-camphor 77 142.2272 -65.227203 bromochlorodifluoromethane -159.5 -87.769859 -71.730141 bromochloromethane -88 -82.047318 -5.9526858 bromocriptine 216.5 204.51744 11.982566 bromodichloromethane -57 -74.042999 17.043001 bromoethane -119 -87.712891 -31.287109 bromoform -4.1599998 -74.042999 69.883003 1-bromohexane -85 -74.162697 -10.837299 bromoiodomethane 1 -82.047318 83.047318 bromomethane -94 -89.87188 -4.1281219 1-bromonaphthalene -1.8 50.673931 -52.47393 5-bromonicotinic acid 185 225.78775 -40.78775 2-bromophenol 5.5999999 41.562328 -35.96233 4-bromophenol 66.400002 76.861153 -10.461153 bromophenoxim 196.5 214.23672 -17.736727 2-bromo-1-phenylethanone 50.5 21.392809 29.107191 bromophos 53.5 30.679998 22.820002 1-bromopropane -110 -83.922493 -26.077509 2-bromopropane -89 -83.922493 -5.0775094 bromopropylate 77 91.558983 -14.558985 bromosalicylchloranilide 240.5 196.43997 44.060024 5-bromosalicylic acid acetat168.5 203.80273 -35.302738 bromosaligenin 113 96.313713 16.686285 N-bromosuccinimide 176.5 77.037781 99.462219 bromothymol blue 202 211.42212 -9.4221134 4-bromotoluene 28.5 4.2367039 24.263296 bromotriflouromethane -172 -98.725319 -73.274681 5-bromotryptophan 264 285.58026 -21.580267 5-bromouracil 310 358.54214 -48.542141 bromoxynil 194.5 134.20374 60.296265 bromperidol 156 112.61388 43.386124 brompyrazon 223.5 235.62698 -12.126984 bromuconazole 84 104.88487 -20.884869 bronopol 121 76.05661 44.94339 brotizolam 213 210.7323 2.2677045 broxyquinoline 196 131.72951 64.2705 brucine 178 225.4241 -47.424099 B,B'-Thiodi-(a-aminopropioni287 271.87964 15.12036 bucetin 160 99.795181 60.204815 buclosamide 91.5 106.55318 -15.05318 bucolome 84 101.31088 -17.310884 budesonide 226 217.93362 8.0663757 budralazine 132.5 181.28291 -48.782913 bufeniode 212 115.29272 96.707283 bufexamac 154 132.50412 21.495884 bufotenin 146.5 174.40178 -27.901785 bulbocapnine 199.5 177.75763 21.742376 bumadizone 116.5 181.08369 -64.583694 bumetanide 230.5 185.90993 44.590069 bupirimate 50.5 79.922188 -29.422186 bupivacaine 107.5 88.957329 18.542673 bupranolol 221 146.12132 74.878677 buprenorphine 209 227.78571 -18.785706 buprofezin 105 127.40262 -22.402617 bupropion 233 174.07628 58.923725 buramate 40 71.584503 -31.584503 butabarbital sodium 166.5 195.18176 -28.681757 butacetin 130 123.5564 6.4435964 butachlor -5 -12.168192 7.1681919 1,3-butadiene -108.9 -71.937164 -36.962833 butalbital 138.5 107.71748 30.782524 butallylonal 131.5 167.20784 -35.707836 n-butane -138 -86.423294 -51.576706 1,2-butanediol -50 -16.432713 -33.567287 1,3-butanediol -5 -20.845274 15.845275 1,4-butanediol 20.1 -17.580751 37.680752 2,3-butanediol 25 -16.432713 41.432713 1-butanethiol -116 -97.82431 -18.17569 1-butanol -89.800003 -74.918671 -14.881332 2-butanol -115 -51.428005 -63.571995 2-butanone -87 -37.462349 -49.537651 2-butanone oxime -29.5 9.5130453 -39.013046 butaperazine 181 125.29878 55.701218 butenachlor 12.9 9.7526112 3.1473885 1-butene -185 -95.329636 -89.670364 cis-2-butene -139 -72.457642 -66.542358 trans-2-butene -106 -72.457642 -33.542358 butethal 125.5 139.11192 -13.611916 buthalital sodium 147 172.85461 -25.854612 buthidazole 133.5 157.1012 -23.601196 buthiobate 32 -1.6619267 33.661926 butirosin A 155 176.31406 -21.314064 butirosin B 150 176.31406 -26.314064 butocarboxim 37 56.468884 -19.468885 butoctamide 46.5 23.668884 22.831116 butofilolol 88.5 118.03334 -29.533342 butorphanol 216 200.11751 15.882493 butoxycarboxim 87 104.53851 -17.538502 2-butoxy ethanol -0.75 -72.092171 71.342171 2-butoxyethanol acetate -63 -86.795242 23.79524 butoxytetraglycol -33 -63.624912 30.62491 butoxytriglycol -30 -66.44529 36.44529 butralin 60 85.178627 -25.178625 butroxydim 80.800003 112.99992 -32.199928 n-butyl acetate -78 -84.643837 6.6438365 sec-butyl acetate -98.900002 -88.280205 -10.619793 n-butylamine -49 -35.064026 -13.935973 sec-butylamine -104 -34.456844 -69.543152 t-butylamine -72.650002 -41.430454 -31.219545 n-butyl 4-aminobenzoate 58 45.628414 12.371587 butyl carbitol acetate -32 -88.948685 56.948685 1,2 butylene oxide -150 -38.283134 -111.71687 butyl formate -91.5 -94.109215 2.6092112 O-Butylhomoserine 267 289.76938 -22.769377 butyl iodide -103.5 -98.608444 -4.8915558 butyl nitrate 0 20.798681 -20.798681 butyl oleate -2.6500001 -6.1450047 3.4950047 butylparaben 68.5 39.898525 28.601473 tert-butyl peroxybenzoate 8 28.929222 -20.929222 n-butyl propanoate -89 -74.955368 -14.044633 butyl stearate 27 18.268982 8.731019 1-butyne -126 -57.772991 -68.227005 2-butyne -32 -57.772991 25.772991 butyraldehyde -96 -56.240753 -39.759247 n-butyric acid -6 32.908802 -38.908802 butyrin -75 -81.241753 6.2417521 g-Butyrobetaine 181 217.97951 -36.9795 g-butyrolactone -43.299999 -4.205821 -39.094181 butyronitrile -112 -84.992096 -27.007902 cabergoline 103 161.98486 -58.984871 cacodylic acid 195 195 -2.3646862E-11 cactinomycin C2 252 257.81766 -5.8176641 cadaverine 9 20.151587 -11.151587 cadmium 321.07001 321.07001 -1.2505552E-12 cadmium selenide 1268 1268 6.8212103E-13 cafaminol 105 184.8174 -79.817406 cafenstrole 115 148.62067 -33.620667 caffeic acid 224 214.96014 9.0398617 caffeine 238 178.30502 59.694984 caffeyl alcohol 144.5 140.10397 4.3960204 calcitriol 113 150.24837 -37.248363 calcium 842 842 -2.0691004E-11 calcium bromide 730 738.67444 -8.674408 calcium chloride 772 772 -5.6843419E-12 calcium cyanamide 1340 1340 -1.4324542E-11 calcium fluoride 1418 1416.657 1.3430698 calcium hydroxide 580 572.66864 7.3313384 calcium hypochlorite 100 100 -1.2676082E-11 calcium oxide 2572 2572 1.3642421E-12 calcium stearate 179.5 179.5 4.4914827E-10 calcium sulfate 1460 1460 -2.3192115E-11 calusterone 128 131.66313 -3.6631351 camazepam 173.5 172.85526 0.64474428 cambendazole 239 277.51093 -38.510925 campesterol 157.5 145.49196 12.00804 camphene 51.200001 26.672077 24.527922 camphor 179.75 151.38338 28.366617 d-camphorcarboxylic acid 127.5 127.5 -3.4754066E-10 canavanine 172 208.5394 -36.539394 candicine 234 214.06999 19.930016 cannabidiol 67 41.946537 25.053465 canrenone 150 169.99355 -19.993549 capecitabine 209 189.38229 19.617708 capreomycin 250 281.20724 -31.207258 capric acid 31.9 56.820293 -24.920294 caproic acid -3 40.985958 -43.985958 caprolactam 69.300003 54.981766 14.318235 caprylic acid 16.299999 49.326012 -33.026012 capsaicin 65 111.45467 -46.454674 captafol 160 138.92383 21.076166 captan 178 136.96654 41.033466 captopril 103.5 128.17642 -24.676426 capuride 172 86.701813 85.298187 carbamazepine 191.3 157.61374 33.686253 N-carbamoyl-2-(p-hydroxyphen194.5 234.12943 -39.629433 O-carbamyl-D-serine 238 202.95094 35.049053 S-carbamyl-L-cysteine 164 206.52252 -42.522518 carbarsone 174 176.42368 -2.4236705 carbaryl 145 101.72305 43.276947 carbendazim 304.5 251.74324 52.756763 carbenoxolone 292.5 287.87534 4.6246605 carbetamide 119 129.60286 -10.602861 carbidopa 204 197.41597 6.5840311 carbimazole 123.5 143.05164 -19.55164 carbiphene 164 127.97447 36.025524 carbocloral 103 49.228981 53.771019 carbofuran 153.5 87.445992 66.054008 beta-carboline 199 178.55275 20.447258 carbomycin 214 163.99002 50.009983 carbon dioxide -78 7.5263939 -85.52639 carbon disulfide -111.5 -65.85894 -45.641064 carbon tetrachloride -23 -65.85894 42.858936 carbonylcyanide 4-(trifluoro174.5 161.75101 12.748998 carboquone 202 140.25206 61.747932 carboxin 95 77.313866 17.686136 2-Carboxy-3-carboxymethyl-4-217 230.75842 -13.758427 3-Carboxy-6,7-dihydroxy-1,2,287 269.99255 17.007444 S-(B-Carboxyethyl)-cysteine 218 257.63892 -39.638905 N-(D-1-carboxyethyl)-lysine 158.5 168.90117 -10.401172 N-(1-Carboxyethyl)-taurine 258 243.29221 14.707798 gamma-carboxyglutamic acid 167.25 209.63251 -42.382511 S-(2-Carboxyisopropyl)-cyste202 242.48648 -40.486477 S-(Carboxymethyl)-homocystei224 242.65189 -18.651882 m-Carboxyphenylglycine 215 281.06375 -66.063751 S-(2-Carboxypropyl)-cysteine192.5 208.96951 -16.469521 B-(3-Carboxypyran-5-yl)-alan232 218.6091 13.390904 carbromal 117.5 102.63489 14.865108 carbubarb 193 183.34209 9.6579065 carbutamide 144.5 175.56622 -31.066223 carfentrazone-ethyl -22.1 -22.1 -2.1070434E-10 carfimate 86.5 116.74808 -30.248077 carmofur 110.5 169.08417 -58.584167 carmustine 31 66.046356 -35.046356 carnidazole 142.39999 153.89084 -11.490834 carnitine 196 190.3121 5.6878896 L-carnosine 253 248.7627 4.2373099 alpha-carotene 187.5 178.26974 9.2302599 beta-carotene 183 174.58968 8.410327 delta-carotene 140.5 167.63168 -27.131687 gamma-carotene 153 156.00325 -3.0032454 caroxazone 204 187.15692 16.843081 carphenazine 176 143.58842 32.411572 carpipramine 260 183.54605 76.453957 carprofen 197.5 215.2589 -17.758896 carsalam 229.5 299.95901 -70.45903 cartap 180 234.61789 -54.617889 carvacrol 1 30.345675 -29.345675 carvedilol 114.5 99.792374 14.707624 carzinophilin A 220 219.56882 0.43118057 castor oil, hydrogenated 65 107.31383 -42.313831 catechol 105 71.14994 33.850056 cedrol 86.5 80.994705 5.5052953 cefadroxil 197 213.17804 -16.178047 cefazolin 199 148.63763 50.362362 cefbuperazone 119 115.36016 3.6398375 cefepime 150 179.78143 -29.781425 cefoperazone 170 127.68944 42.310558 cefoxitin 149.5 196.22554 -46.725536 cefpiramide 214 225.78006 -11.780066 cefroxadine 170 195.70384 -25.703835 ceftezole 155 162.92856 -7.9285641 ceftizoxime 227 198.94461 28.055386 celecoxib 158 169.44475 -11.444745 cephaeline 115.5 81.612625 33.887375 cephalothin 160.2 153.12083 7.0791636 cephradine 140 149.61615 -9.616148 cerium 795 795 -2.8649083E-11 cerotic acid 88.5 60.029255 28.470745 cetalkonium chloride 59 65.08606 -6.0860567 ceteth-10 31 38.099804 -7.0998054 ceteth-20 50 48.824581 1.1754203 cetirizine 112.5 130.28175 -17.781752 cetrimonium bromide 240 199.10574 40.894253 cetyl acetate -18.5 -39.544693 21.044693 cetyl alcohol 47.5 27.171076 20.328924 cetyldimethylethylammonium b182 173.38568 8.6143131 cetyl lactate 41 52.040131 -11.040131 cetyl palmitate 54 49.916294 4.0837073 cetylpyridinium chloride 80 91.791016 -11.791013 CGA 41065 102 124.15399 -22.153996 trans-chalcone 56 69.750458 -13.750455 chavicol 15.8 52.861305 -37.061306 chelidonine 135.5 149.38713 -13.887135 chinomethionat 170 170.57837 -0.57837427 chinosol 176.5 196.99806 -20.498062 chlomethoxynil 113.5 121.15396 -7.653964 chloralantipyrine 68 137.18733 -69.187332 chloral betaine 123.5 168.26559 -44.765594 chloral formamide 125 52.984509 72.015488 chloral hydrate 57 -0.12677956 57.126778 chloralose 187 160.89964 26.100363 a-chloralose 187 160.89964 26.100363 chloramben 200.5 202.87216 -2.3721688 chlorambucil 65 107.79749 -42.797497 chloramphenicol 151 154.96767 -3.9676664 chloramphenicol palmitate 90 36.477787 53.522213 chloranil 290 279.3855 10.614507 chlorbenside 75 48.301571 26.698431 chlorbetamide 113 110.41724 2.5827544 chlorbromuron 97 87.993187 9.0068169 chlorbufam 39.5 97.438271 -57.938271 chlordiazepoxide 236.25 183.51753 52.732471 chlordimeform 35 73.035767 -38.035763 chlorfenac 161 146.30794 14.69206 chlorfenapyr 100.5 96.816856 3.6831408 chlorfenethol 70 102.25434 -32.254341 chlorfenson 86.5 83.878311 2.6216915 chlorfenvinphos -19 48.926472 -67.926468 chlorfluazuron 222 181.79819 40.20182 chlorflurazole 213.5 181.40192 32.098087 chlorflurenol 139 155.03606 -16.036062 chlorguanide 129 98.924767 30.075235 chlorhexadol 103 21.439787 81.560211 chlorhexidine 134 123.45854 10.54146 chloridazon 200 186.29407 13.705934 chlorimuron-ethyl 186 168.68201 17.317995 chlorine -101.5 -70.718987 -30.781012 chlormadinone acetate 213 198.97125 14.028754 chlormequat chloride 245 245 -0.000000010203479 chlormethiuron 175 146.57498 28.425011 chlormezanone 116.2 123.23787 -7.0378695 chlornaphazine 55 67.493736 -12.493739 chlornitrofen 107 90.112373 16.88763 chloroacetic acid 62 -0.12677956 62.126778 chloroacetone -44.5 -33.530289 -10.969713 4'-chloroacetophenone 20.5 54.725113 -34.225113 2-chloroaniline -14 34.311295 -48.311295 3-chloroaniline -10.4 23.170601 -33.570602 4-chloroaniline 72.5 23.170601 49.329399 2-chlorobenzaldehyde 12.4 39.275925 -26.875923 4-chlorobenzaldehyde 45.5 54.656002 -9.156002 4-chlorobenzamide 179 162.78375 16.216246 chlorobenzene -45.200001 -11.413891 -33.78611 chlorobenzilate 37 36.620617 0.37938175 2-chlorobenzoic acid 142 154.66597 -12.665964 3-chlorobenzoic acid 158 181.28815 -23.288145 4-chlorobenzoic acid 240 181.28815 58.711857 4-chlorobenzotrifluoride -33 -3.411238 -29.588762 1-chlorobutane -123 -98.608444 -24.391556 2-chlorobutane -140 -79.530342 -60.469658 3-chloro-4-cresol 67 82.403709 -15.403708 chlorodifluoroacetic acid 21.5 -5.986341 27.486341 1-chloro-1,1-difluoroethane -131 -94.291451 -36.708549 chlorodifluoromethane -157 -95.953918 -61.046078 2-chloro-1,3-dimethylbenzene-36 36.487373 -72.487373 2-chloro-1,4-dimethylbenzene1.6 3.0050268 -1.4050269 chlorodimethylsilane -111 -108.55199 -2.4480138 1-chloro-2,4-dinitrobenzene 53 67.369347 -14.369347 chloroethane -139 -87.712891 -51.287109 2-chloroethanol -67.5 -51.586018 -15.913983 2-chloroethyl ether -51.900002 -85.988503 34.088501 chloroform -63 -74.042999 11.043001 1-chloroheptane -69 -62.573948 -6.4260521 1-chlorohexane -94 -74.162697 -19.837299 1-chloroisoquinoline 33.5 74.531204 -41.031204 chloromethane -97.699997 -89.87188 -7.8281221 4-chloro-2-methoxyphenol 16.5 56.903141 -40.403141 2-chloro-6-methylaniline 11 -4.8824182 15.882418 2-chloro-2-methylbutane -73.5 -83.040428 9.540431 3-chloro-3-methyl-1-butyne -61 -54.649979 -6.3500223 5-chloro,3-methyl,4-nitropyr111 154.59818 -43.598175 3-chloro-2-methyl-1-propene -80 -83.143051 3.1430526 chloroneb 134 39.204617 94.795387 1-chloro-2-nitrobenzene 32 22.231888 9.7681112 1-chloro-3-nitrobenzene 44.400002 57.311085 -12.911084 1-chloro-4-nitrobenzene 81.5 57.311085 24.188915 1-chloropentane -99 -86.205925 -12.794077 chlorophacinone 140 208.16113 -68.16114 chlorophene 48.5 107.62711 -59.12711 2-chlorophenol 9.8000002 38.5112 -28.711199 3-chlorophenol 33.5 70.758896 -37.258896 4-chlorophenol 42.799999 70.758896 -27.958895 chlorophyll A 118.5 131.35452 -12.854519 chloropicrin -64 -64 -2.0285995E-11 chloropon 65.5 17.580914 47.919086 1-chloropropane -123 -83.922493 -39.077511 2-chloropropane -117 -83.922493 -33.077511 chloropropylate 73 81.291534 -8.2915306 4-chlororesorcinol 107 112.05702 -5.0570254 chlorothalonil 250.5 208.20866 42.291336 m-chlorotoluene -47.799999 -2.7013681 -45.098633 o-chlorotoluene -35.599998 0.79671478 -36.396713 p-chlorotoluene 7.5 -2.7013681 10.201368 3-chloro-p-toluidine 26 61.19083 -35.19083 chlorotoluron 147.5 138.63771 8.8622894 chlorotrianisene 115 143.9157 -28.915701 chlorotris(triphenylphosphin157.5 253.39407 -95.894081 chloroxine 179.5 121.20541 58.294582 chloroxuron 151.5 148.14822 3.3517737 chloroxylenol 115 117.52857 -2.5285742 chlorozotocin 145 133.92355 11.076444 chlorphenesin 78 63.117954 14.882045 chlorphenoxamide 136.5 110.47915 26.020847 chlorphonium 117 117 -2.3155167E-10 chlorpropamide 128 146.46991 -18.469908 chlorpropham 41.400002 84.14682 -42.746819 chlorprothixene 97.5 117.67558 -20.175573 chlorpyrifos 42 6.3684053 35.631596 chlorpyrifos-methyl 46 71.862328 -25.862326 chlorquinaldol 114.5 129.03531 -14.535302 chlorquinox 190 173.71054 16.289461 chlorsulfuron 176 186.46143 -10.461429 chlortetracycline 168.5 179.94453 -11.444528 chlorthalidone 156 211.74557 -55.745575 chlortalidone 225 253.7373 -28.737301 chlorthenoxazine 146.5 108.24681 38.253189 chlorthiamid 151.5 158.28009 -6.7800879 chlorxylenol 115 117.52857 -2.5285742 chlorzoxazone 191 125.50527 65.494728 chlozolinate 113.5 99.07476 14.425239 cholecalciferol 84.5 110.19875 -25.698753 5alpha-cholestane 80 131.49214 -51.492142 5alpha-cholestanol 141 155.95973 -14.959728 cholesterol 148.5 144.90657 3.5934305 cholic acid 200.5 181.32465 19.175348 choline alfoscerate 143 76.195076 66.804924 choline salicylate 49.75 115.73871 -65.988708 chondrine 256 256 3.0979663E-11 chorismic acid 106.5 144.40656 -37.906559 chromic acid 197 207.64865 -10.648645 chromium trioxide 197 186.35135 10.648645 chrysene 258.20001 170.79919 87.400803 chrysin 285.5 261.32175 24.178261 chrysoidine 244 180.6877 63.312305 ciclopirox 144 108.3587 35.6413 cicrotoic acid 85.5 140.57803 -55.07803 cicutoxin 54 52.218868 1.7811301 cidofovir 260 266.47403 -6.4740195 cilazapril 96 127.88513 -31.88513 ciliatine 280.5 220.88339 59.616608 cimetidine 142 139.5461 2.4539013 cinchonidine 210.5 161.82625 48.673744 cinchonine 265 161.82625 103.17374 cinchophen 214.5 230.9938 -16.493799 trans-cinnamaldehyde -7.5 12.320115 -19.820116 cinnamamide 149 165.959 -16.958994 trans-cinnamic acid 133.5 157.77852 -24.278524 cinnamyl alcohol 33 35.247692 -2.2476938 cinnamonitrile 22 35.997608 -13.997609 cinnarizine 192 147.32422 44.675785 cinnoline 24.5 87.966949 -63.466949 cinolazepam 191.5 188.32288 3.1771305 cinosulfuron 144.60001 91.913338 52.686665 cinoxacin 261.5 238.22849 23.271509 cinromide 89.5 129.91476 -40.414772 ciramadol 192 247.45224 -55.45224 citalopram 182.5 191.17134 -8.67134 citral -10 -37.185673 27.185671 citric acid 153 184.06522 -31.065214 citrulline 235.5 186.44817 49.051834 Citrus Red 2 156 145.21805 10.781949 cladribine 212.5 224.48221 -11.982215 clanobutin 115.5 150.96255 -35.462551 clarithromycin 218.5 178.9904 39.509602 clavicipitic acid 262 206.15446 55.845539 clazuril 196.8 196.8 -7.7815798E-10 clemizole 167 151.44305 15.556945 clenbuterol 173 191.27495 -18.274942 clentiazem 161 100.3607 60.639301 clinafloxacin 255 274.20847 -19.208473 clindamycin 142 154.4292 -12.4292 clobazam 181 162.7355 18.264502 clobetasol 17-propionate 196 264.21368 -68.213692 clobetasone 17-butyrate 95 95 -7.1781869E-10 clocythrin 49.200001 37.752796 11.447204 clodronic acid 250 250 -6.301093E-11 cloethocarb 72 99.328255 -27.328253 clofazimine 211 245.2538 -34.253792 clofencet 269 201.55327 67.446739 clofentezene 182.3 178.29817 4.0018339 clofibric acid 118.5 83.764397 34.7356 cloflucarban 214.5 181.74661 32.753391 clofoctol 78 97.796944 -19.796947 clofop isobutyl 39.5 27.720863 11.779137 cloforex 53 50.357506 2.6424923 clomazone 25 65.369469 -40.369473 clomeprop 146.5 166.02888 -19.528889 clometacin 242 181.80281 60.197193 clomipramine 189.5 109.19386 80.306145 clonazepam 237.5 226.22858 11.271428 clonidine 130 159.54259 -29.542589 clonitazene 75.5 127.92605 -52.426052 clonixon 234 225.07774 8.9222536 clopidol 320 130.61455 189.38545 cloquintocet-mexyl 69.400002 39.986881 29.413118 cloransulam-methyl 217 189.16505 27.834948 clorsulon 200 236.98354 -36.983543 closantel 217.8 197.6868 20.113209 clospirazine 155 201.76215 -46.762138 clostebol 189 199.46851 -10.468508 clotiapine 119 159.51752 -40.517513 clotiazepam 105.5 148.56081 -43.060806 clotrimazole 148 165.34998 -17.349977 cloxazolam 203 189.82335 13.176651 cloxotestosterone 200.5 158.30194 42.198055 cloxyfonac 148 137.98422 10.015782 cloxyquin 130 125.47085 4.5291519 clozapine 183.5 195.10948 -11.609487 CNP 107 90.112373 16.88763 cobalt 1495 1495 9.094947E-13 cobalt chloride 735 735 -6.3664629E-12 cobaltous oxide 1933 1933 -6.8212103E-12 cocaine 98 91.343369 6.6566296 cocoa butter 36 19.430782 16.569218 codeine 155 178.59117 -23.591179 codeine methyl bromide 260 166.81726 93.182732 codelure 32 20.883879 11.116122 coffearin 260 260 -6.5938366E-11 colchicine 156 182.44536 -26.445362 colfosceril palmitate 234.5 226.86079 7.6392131 compactin 152 142.58904 9.4109716 Z-coniferyl alcohol 74 98.727417 -24.727417 coniine -2 -0.59587449 -1.4041255 copper 1084.62 1084.62 3.4106051E-12 copper phthalocyanine 480 401.6918 78.308205 copper sulfate 110 110 1.8872015E-11 5beta-coprostanol 102 155.95973 -53.959728 coronene 442 403.16937 38.830616 corticosterone 181 211.4091 -30.409107 cortisol 218.5 223.59949 -5.0994925 cortisone 222 227.00922 -5.0092149 cortivazol 229.5 211.8443 17.655695 cortodoxone 215 205.04805 9.9519491 cortolone 208.5 235.1711 -26.671089 cotinine 41 101.39958 -60.399578 coumachlor 169 170.47173 -1.4717221 coumaphos 95 89.594025 5.4059744 coumaran -21.5 4.5520082 -26.052008 p-coumaric acid 211.5 205.78964 5.7103601 coumarilic acid 192.5 169.06628 23.433722 coumarin 69 101.46473 -32.464725 coumatetralyl 174 172.42101 1.5789907 4-CPA 156 111.89863 44.101368 creatinine 255 266.87772 -11.877716 creosol 5 36.39175 -31.39175 m-cresol 9 48.992241 -39.992241 o-cresol 33 24.837704 8.1622953 p-cresol 33 48.992241 -15.992243 m-cresyl acetate 12 11.224559 0.77544105 crimidine 87 98.860733 -11.860736 crocetin 285 199.45468 85.545319 cromolyn 241.5 208.49663 33.003368 crotonaldehyde -76.5 -60.665161 -15.83484 crotonic acid 71.599998 87.622208 -16.022205 crown ether (18-crown-6) 43.5 35.166191 8.3338089 crufomate 60 71.824844 -11.824844 cryptoxanthin 160 169.52264 -9.5226488 Crystal Violet 205 236.47107 -31.471073 cubane 133.5 156.42206 -22.922062 cucurbitacin E 230 268.7128 -38.712795 cumene -96 -25.544815 -70.455185 cumene hydroperoxide -9 38.787853 -47.787853 cuminaldehyde thiosemicarbaz147 148.21339 -1.2134006 curcumin 183 203.45084 -20.45084 cyacetacide 115 98.734978 16.26502 cyamemazine 92.5 169.36185 -76.861847 cyanazine 166.75 171.40379 -4.6537986 cyanic acid -86 16.829605 -102.82961 cyanin 203.5 240.82385 -37.323849 4-cyano-2-aminobutyric acid 222 189.2831 32.7169 B-Cyanoalanine 214.5 188.62338 25.876617 2-cyanobenzoic acid 211 207.87294 3.1270642 cyanobutane -96 -76.844147 -19.155849 cyanofenphos 83 46.162151 36.837849 cyanogen -27.9 65.375107 -93.275101 cyanophos 14.5 48.534893 -34.034893 3-cyanopyridine 50 81.449669 -31.449665 cyanuric acid 360 371.54712 -11.547124 cyanuric chloride 154 112.72823 41.271767 cyanuric fluoride -38 79.861847 -117.86185 cyclacillin 182.5 258.49997 -75.999969 cyclamic acid 169.5 94.880287 74.619713 cyclandelate 51.5 22.005047 29.494953 cyclanilide 195.5 198.50131 -3.0013127 cyclarbamate 151.5 165.28854 -13.788537 cyclic AMP 219.5 264.40259 -44.90258 cyclizine 106 99.449188 6.5508132 cycloate 11.5 34.072689 -22.572689 cyclobarbital 172.5 193.00557 -20.505568 cyclobendazole 250.5 275.2489 -24.748907 cyclobutane -90 -72.457642 -17.542358 cyclobutanone -50.900002 -22.7777 -28.122299 cyclobutyrol 81.5 107.69816 -26.19816 cyclodecane 10 -46.949558 56.949558 cyclofenil 135.5 140.38554 -4.8855448 cycloguanil 146 171.82022 -25.820219 cycloheptane -8 -59.31826 51.31826 1,3-cyclohexadiene -89 -3.3524735 -85.64753 1,4-cyclohexadiene -49.200001 26.764519 -75.964516 1,4-Cyclohexadiene-1-alanine207 271.74606 -64.746056 cyclohexane 6.5 -63.682056 70.182053 cyclohexanedimethanol 51 65.676018 -14.676018 1,2-cyclohexanediol 102 66.215034 35.784969 1,4-cyclohexanediol 101 80.67263 20.327366 cyclohexanol 25.4 8.4952888 16.904711 cyclohexanone -31 -16.159819 -14.840181 cyclohexene -104 -18.818268 -85.181732 cycloheximide 119 160.04312 -41.043125 cyclohexylamine -17.700001 -14.939986 -2.7600136 cyclohexylcarbinol -43 5.1849141 -48.184914 cyclohexyl chloride -44 -56.942665 12.942666 2-cyclohexyl-4,6-dinitrophen107 129.61342 -22.613417 2-cyclohexylethanol -20 0.055901065 -20.055901 cyclonite 205.5 202.91692 2.5830896 cyclooctane 14.59 -55.056358 69.646355 cyclopentadecanone 63 20.480185 42.519814 cyclopentadiene -85 -6.7331424 -78.266861 cyclopentane -93.800003 -68.093575 -25.706427 cyclopentanol -19 6.3556652 -25.355665 cyclopentanone -51 -19.49012 -31.50988 cyclopentobarbital 139.5 169.80353 -30.303532 cyclopentyl methyl ether -140 -6.5092797 -133.49072 cyclopropane -127 -76.596802 -50.403194 cyclopropyl methyl ether -119 -14.391056 -104.60895 d-cycloserine 155.5 92.958252 62.541748 L-cycloserine 146 92.958252 53.041748 cyclosporin A 149.5 121.01119 28.488804 cyclosulfamuron 161.89999 185.83255 -23.932556 cyclovalone 178.5 202.57227 -24.072264 cycloxydim 38 72.610321 -34.610321 cycluron 138 87.400024 50.599976 cyfluthrin 60 64.046616 -4.0466151 cyhalofop 50 137.31833 -87.318329 cyhexatin 245 223.09174 21.908258 m-cymene -63.700001 -21.695515 -42.004486 o-cymene -71.5 -17.394716 -54.105282 p-cymene -68.900002 -21.695515 -47.204483 cymoxanil 160.5 183.0509 -22.550907 cynarin 226 229.93175 -3.9317465 cypermethrin 80.5 71.605576 8.8944206 cyprazine 167.5 126.03532 41.464676 cyproconazole 104 101.78692 2.2130809 cyprodinil 75.900002 120.44597 -44.545967 cyprofuram 95 88.16037 6.8396306 cyproheptadine 113 136.44116 -23.441154 cyproterone 239 216.68329 22.316706 cyromazine 221 200.18935 20.810658 L-Cystathionine 301 268.02933 32.97068 cysteamine 99.5 -23.605404 123.1054 Cysteic acid 289 287.03052 1.9694786 L-Cysteine 178 219.58649 -41.586494 L-Cysteinesulfinic acid 163 194.72481 -31.724806 L-Cystine 261 271.87964 -10.87964 cytarabine 212.5 222.30016 -9.8001614 cythioate 73.5 86.511925 -13.011923 cytisine 152.5 172.46111 -19.961111 2,4-D 140.5 124.40781 16.092194 dacarbazine 205 215.868 -10.86799 dactinomycin 236 227.92413 8.0758648 dalapon -5 9.7159805 -14.715981 dalfampridine 158.5 117.46088 41.039127 damascenine 28 65.710617 -37.710617 daminozide 160.5 158.01192 2.4880812 danazol 225.60001 174.9583 50.641697 danofloxacin 270 287.09683 -17.096823 dantron 193 244.72205 -51.72205 dapiprazole 159 164.22073 -5.2207389 dapsone 175.5 173.26567 2.2343228 daunorubicin 208.5 248.22247 -39.722466 dazomet 104.5 107.99029 -3.4902854 2,4-DB 119 116.45518 2.5448134 DBNPA 124.5 93.440163 31.059837 D & C Orange no. 5 285 248.79799 36.202007 DCPA 155.5 129.21384 26.28616 DCPM 70.5 37.195232 33.304768 D & C Yellow no. 11 241 216.32657 24.673426 DDE 89 95.538246 -6.5382433 DDT 108.5 87.441765 21.058233 deanol -59 -20.394356 -38.605644 decachlorobiphenyl 306 338.44278 -32.442795 decalin -42.900002 28.098785 -70.998787 decamethylcyclopentasiloxane-47 4.812006 -51.812008 decanal -5 4.8244781 -9.8244781 n-decane -29.700001 -56.740543 27.040543 1-decanol 6.9000001 -14.117059 21.017059 2-decanone 14 -28.880507 42.880508 3-decanone 2.5 -14.538511 17.038511 4-decanone -9 -43.293331 34.293331 1-decene -66.300003 -55.860828 -10.439174 decimemide 121.5 118.87438 2.6256192 decylamine 17 18.564611 -1.5646116 DEET -45 42.250954 -87.250954 DEF -25 -47.417824 22.417822 deferoxamine (DFO) 140 129.64508 10.354921 deflazacort 256 214.95863 41.04137 deguelin 171 171.92203 -0.9220351 dehydroacetic acid 109 107.28873 1.7112752 L-dehydroascorbic acid 225 182.63277 42.367226 (3beta)-7-dehydrocholesterol150.5 119.17573 31.324274 dehydrocholic acid 237 186.66185 50.338146 dehydroemetine 95 66.678368 28.321634 dehydroepiandrosterone (DHEA140.5 176.47549 -35.975494 delaviridine 227 217.94901 9.0509996 delsoline 215 219.25868 -4.2586865 deltamethrin 100.5 71.605576 28.894421 demanyl phosphate 175.5 58.270187 117.22981 demecolcine 186 192.45146 -6.451457 demethoxyvindoline 167 138.30214 28.697861 demeton-S-methylsulphon 51.599998 21.653318 29.946682 denatonium benzoate 168 191.35335 -23.353355 deoxycholic acid 177 179.91443 -2.9144216 deoxycorticosterone 141.5 192.85767 -51.357666 2-deoxy-D-glucose 143 143.34616 -0.34615982 dermostatin B 146.5 175.11571 -28.615713 desaminocanavanine 256.5 214.26945 42.230545 desipramine 25 56.344978 -31.344978 desmedipham 118.5 154.30104 -35.801041 desmetryn 85 113.40575 -28.405756 desogestrel 109.5 147.38353 -37.883526 desonide 274 229.09595 44.904053 desoximetasone 217 244.07077 -27.07077 dettol 115 117.52857 -2.5285742 dexamethasone 262 256.69397 5.3060198 dexetimide 182 162.24356 19.756441 dextromethorphan 125 132.14645 -7.1464477 dextromoramide 182 132.14645 49.853554 diacetone alcohol -44 -31.34305 -12.65695 diacetylmorphine 173 170.59541 2.4045818 diafenthiuron 149.60001 201.29657 -51.696571 dialifos (dialifor) 68 68 -8.7578655E-10 diallate 27.5 9.3651085 18.134892 diamidfos 102 94.695869 7.3041291 3,5-diaminobenozic acid 228 185.94826 42.051746 a,e-Diaminocaproic acid 224.5 230.83817 -6.3381658 B,e-Diaminocaproic acid 240.5 221.4073 19.09269 3,5-Diaminohexanoic acid 206 211.41399 -5.4139795 2,4-diamino-6-phenyl-1,3,5-t226.5 242.83716 -16.337164 a,B-diaminopropionic acid 110 214.80547 -104.80547 3,4-diaminopyridine 220 220 1.399485E-10 2,3-Diaminosuccinic acid 265 221.0744 43.925598 2,5-diaminotoluene 64 76.743912 -12.743909 a,d-Diaminovaleric acid 140 227.67906 -87.679062 diamthazole dihydrochloride 241.5 133.21021 108.28979 diaphene 227 219.8199 7.1800923 diathymosulfone 223 212.51299 10.48702 diaveridine 233 201.27135 31.728657 diazepam 132 167.33813 -35.338131 diaziquone 230 206.46107 23.538927 O-Diazoacetylserine 154 184.96713 -30.967127 e-Diazo-d-ketonorleucine 150 174.76328 -24.763275 dibenz[a,h]anthracene 269.5 210.99362 58.506386 dibenzepin 116.5 140.65338 -24.153383 diborane -164.5 -101.92233 -62.577675 1,3-dibromobenzene -7 32.408886 -39.408886 1,2-dibromobenzene 5 54.68079 -49.68079 1,4-dibromobenzene 83.370003 32.408886 50.961117 4,4'-dibromobiphenyl 167 96.233147 70.766853 dibromochloropropane (DBCP) 6.0999999 -69.09137 75.191368 dibromodicyanobutane 52 51.865128 0.13487352 1,2-dibromoethane 9.5 -80.136581 89.636581 3,5-Dibromotyrosine 245 252.50664 -7.5066423 dibutylamine -61.900002 -66.425247 4.5252452 dibutyl ether -98 -115.51009 17.51009 dibutyl phthalate -35 -25.327108 -9.6728916 dibutyl sebacate -10 -25.526722 15.526722 dibutyltin dilaurate 23 9.2059917 13.794008 dicamba 115 197.7912 -82.791199 dicapryl ether -7.5999999 -43.971672 36.37167 dicapthon 52.5 42.168793 10.331205 dichlobenil 144.5 79.060715 65.439285 dichlofluanid 106 86.877235 19.122768 dichlone 193 202.41519 -9.4151859 dichloramine T 83 102.59082 -19.590818 dichlormid 5.5 25.837446 -20.337446 dichloroacetic acid 13.5 7.8090258 5.6909742 2,3-dichloroaniline 24 55.786606 -31.786604 2,4-dichloroaniline 61 36.481739 24.518261 2,6-dichloroaniline 38 47.622433 -9.6224327 2,4-dichlorobenzamide 192 175.82671 16.17329 2,6-dichlorobenzamide 197.5 162.29648 35.203522 1,2-dichlorobenzene -16.700001 2.8841348 -19.584135 1,3-dichlorobenzene -24 20.204367 -44.204365 1,4-dichlorobenzene 52.700001 20.204367 32.495632 2,4-dichlorobenzoic acid 162 207.6028 -45.602798 dichlorobenzyl alcohol 59.5 53.714188 5.7858129 2,7-dichlorodibenzo-P-dioxin209.5 140.21678 69.283218 dichlorodiflouromethane -158 -87.769859 -70.230141 1,3-Dichloro-5,5-dimethylhyd132 113.4982 18.501802 1,2-dichloroethane -35 -80.136581 45.136585 1,2-dichloroethene (trans) -50 -64.444725 14.444723 dichlorofluoromethane -104 -84.998459 -19.001539 dichlorophen 177.5 174.06195 3.4380445 dichlorophenarsine hydrochlo200 217.21695 -17.216944 2,3-dichlorophenol 59 60.166256 -1.1662575 2,4-dichlorophenol 42 70.129456 -28.129456 2,6-dichlorophenol 66 37.88176 28.11824 3,6-dichloropicolinic acid 151.5 216.25948 -64.759483 1,2-dichloropropane -100 -76.596802 -23.403194 1,3-dichloropropane -99 -76.596802 -22.403194 2,2-dichloropropane -35 -76.596802 41.596806 1,3-dichloropropene -50 -61.406185 11.406185 1,2-dichlorotetraflouroethan-94 -91.855705 -2.1442931 2,3-dichlorotoluene 4 22.191698 -18.191698 2,4-dichlorotoluene -13 30.889847 -43.889847 dichlorphenamide 240 223.02013 16.979874 dichlorprop 122 95.089371 26.910633 dichlorprop-P 122 95.089371 26.910633 dichlorvos -60 -10.131603 -49.868397 dichrostachinic acid 201 172.2887 28.711309 diclobutrazol 148 88.071098 59.928905 diclofenac 157 177.02139 -20.021387 diclofenac sodium 284 293.64999 -9.6500053 diclofop methyl 40 56.221207 -16.221207 diclomezine 252 287.25897 -35.258961 dicloran 193 99.993401 93.006599 dicocamine 43 40.563553 2.4364471 dicofol 79 125.29509 -46.295086 dictamnine 133.5 137.48871 -3.9887123 dicumarol 291 293.29776 -2.2977531 dicyandiamide 211 134.62575 76.374252 didanosine 161.5 172.50511 -11.005108 dideoxyadenosine 185 161.41664 23.583366 dideoxycytidine 216 190.3217 25.678303 dideoxyinosine 161.5 172.50511 -11.005108 dieldrin 175.5 149.65213 25.847872 dienestrol 227.5 187.47858 40.021427 dienochlor 120 100.90091 19.099089 diethadione 97.5 103.06976 -5.5697532 diethanolamine 28 7.7631001 20.2369 diethatyl ethyl 49.5 18.574211 30.925789 diethazine 185 92.360901 92.639099 diethofencarb 100.3 91.512634 8.7873621 diethylamine -50 -48.551811 -1.4481882 N,N-diethylaniline -38 -13.276934 -24.723066 1,2-diethylbenzene -31.200001 -38.966881 7.7668819 1,3-diethylbenzene -83.900002 -40.052959 -43.847042 p-diethylbenzene -42.869999 -46.518288 3.6482861 diethylbromoacetamide 67 14.744747 52.255253 diethyl carbonate -74 -74.878181 0.87818211 sodium diethyldithiocarbamat98 98 5.620393E-11 diethylene glycol -10 -34.404499 24.404497 diethylene glycol butyl ethe-68.099998 -69.267708 1.1677101 diethylene glycol ethyl ethe-76 -59.093937 -16.906061 diethylene glycol hexyl ethe-28 -48.244122 20.244123 diethylene glycol methyl eth-84 -52.835114 -31.164886 diethylenetriamine -37 -3.5812826 -33.418716 diethyl ether -116 -87.276535 -28.723463 diethyl fumarate 1.5 -6.7003312 8.2003307 di-2-ethylhexyl sebacate -48 -27.106279 -20.893721 diethyl malonate -50 -44.774101 -5.2258973 diethyl phenylmalonate 16.5 20.945202 -4.4452024 diethyl phthalate -3 22.001713 -25.001713 diethylstilbestrol 170.5 174.31934 -3.8193383 diethyl sulfate -24 -53.339134 29.339136 diethyl sulfide -104 -102.07436 -1.92564 diethyltoluamide -33 42.250954 -75.250954 diethyltryptamine 170 93.744278 76.255722 difenacoum 217 248.52153 -31.521534 difenoconazole 82.5 89.190231 -6.6902337 difenoxuron 138.5 152.93892 -14.438925 difenzoquat 155 120.22437 34.775631 difethialone 234.5 217.94524 16.55477 diflovidazin 188 168.62985 19.370148 diflubenzuron 220 200.76166 19.238346 diflufenican 161.5 115.82129 45.678715 diflumetorim 47.299999 47.299999 -3.5227998E-10 diflunisal 215.5 238.59012 -23.090124 difluocortolone 242 229.5952 12.404794 1,3-difluorobenzene -59 -34.079182 -24.920816 2,6-difluorobenzoic acid 157.5 144.14844 13.351568 1,1-difluoroethane -117 -102.04751 -14.952495 diglyme -64 -71.23793 7.2379298 digoxin (digitalis) 219 219.42117 -0.42117554 2,3-Dihydro-3,3-dimethyl-1-H172.5 138.05063 34.449379 dihydrocodeine 112.5 180.9534 -68.453392 dihydrocodeine enol acetate 154 193.18301 -39.183018 dihydromorphine 157 206.16046 -49.160454 2,5-Dihydrophenylalanine 207 271.74606 -64.746056 5alpha-Dihydroprogesterone 200 185.85652 14.143484 dihydrotestosterone 181 170.7419 10.258097 dihydroxyacetone 90 30.086443 59.913555 2,4-dihydroxybenzophenone 144 148.87299 -4.8729844 1,25-dihydroxycholecalcifero113 146.79552 -33.795521 2,4-Dihydroxy-6-methylphenyl252 249.59337 2.4066246 2,3-Dihydroxy-N-benzoylserin193.5 188.60986 4.890132 3,4-Dihydroxyphenylalanine (280 232.83682 47.163174 3,5-Dihydroxyphenylglycine 231 260.71561 -29.715595 cis-3,4-trans-3,4-Dihydroxyp262 205.93852 56.06147 b-(2,6-Dihydroxypyrimidin-1-230 232.98457 -2.984576 4.6-Dihydroxyquinoline-2-car287 266.15912 20.840868 Dihydrozanthurenic acid 187.5 232.65497 -45.154972 diiodomethane 6 -82.047318 88.047318 L-3,5-Diiodothyronine 233.5 247.74298 -14.242987 3,5-Diiodotyrosine 194 233.29109 -39.291088 diisobutyl adipate -20 -43.183601 23.183601 diisobutylaluminum hydride -18 -42.135506 24.135504 diisobutyl ketone -41.5 -46.950314 5.4503136 diisopropanolamine 44.5 11.82325 32.67675 diisopropyl adipate -1.1 -9.8261461 8.7261457 diisopropylamine -61 -46.64106 -14.358942 diisopropylamine dichloroace120 17.762125 102.23788 diisopropyl ether -85 -66.410126 -18.589874 diloxanide 175 135.03661 39.963387 dimfuron 193 170.58418 22.415812 dimehypo 142.5 126.1003 16.399702 dimenhydrinate 104.5 104.5 -4.0206771E-10 dimepheptanol 127.5 73.713608 53.786392 dimepiperate 39 52.488754 -13.488752 dimethachlor 47 41.854851 5.1451483 dimethadione 76.5 132.20808 -55.708076 dimethametryn 65 109.37305 -44.373047 dimethazan 95 171.65791 -76.657913 dimethindene 158 113.35094 44.649055 dimethipin 167 132.29102 34.708981 dimethirimol 102 104.88427 -2.8842661 dimethoate 49 14.593978 34.406021 dimethomorph 137 128.71263 8.2873755 1,2-dimethoxybenzene 15 5.4345179 9.5654821 1,2-dimethoxyethane -58 -72.24247 14.24247 2,5-dimethoxy-4-nitroampheta231.5 210.2139 21.286097 N,N-dimethylacetamide -20 -4.5535555 -15.446445 dimethyl adipate 10.3 6.7490878 3.5509119 dimethylamine -92.199997 -49.740494 -42.459507 p-dimethylaminoazobenzene 111 108.96873 2.0312665 2-Dimethylaminoethylphosphon249 178.98901 70.010994 3-(Dimethylamino)propylamine-60 5.8953495 -65.895348 4-Dimethylaminopyridine 112 46.459007 65.540993 N,N-dimethylaniline 2 12.256301 -10.256301 N,N-dimethylarginine 199.5 243.80092 -44.300919 N,N'-dimethylarginine 238 256.6076 -18.607595 N,N-dimethylbenzylamine -75 14.073629 -89.073631 2,2-dimethylbutane -99 -84.543777 -14.45622 2,3-dimethylbutane -129 -92.517136 -36.482861 2,2-dimethyl-1-butanol -15 -58.653431 43.653431 3,3-dimethyl-1-butanol -60 -56.195774 -3.8042247 dimethyl carbonate 3 -53.648415 56.648415 dimethyldiborane -124 -115.59259 -8.4074097 dimethyldioctadecylammonium 67 107.14934 -40.149338 dimethyl disulfide -85 -101.33163 16.331633 N,N-dimethylethanolamine -59 -20.394356 -38.605644 N,N-dimethylethylamine -140 -140 4.3684167E-11 N,N-dimethyl formamide -61 -7.8132496 -53.186749 dimethyl fumarate 103.5 21.766039 81.733963 2,5-dimethylfuran -62 -33.395679 -28.604321 dimethyl glutarate -42.5 -0.84600276 -41.653996 2,3-dimethylheptane -116 -85.612068 -30.387932 dimethyl hexanediol 92 -9.2662773 101.26628 dimethyl hexynediol 95 8.5152264 86.484772 5,5-dimethylhydantoin 178 152.70639 25.293615 B-N-Dimethylleucine 315.5 239.1675 76.332504 N,N-Dimethyllysine 215 185.46605 29.533945 dimethyl maleate -17 21.766039 -38.766041 dimethyl malonate -62 -16.806576 -45.193424 dimethyl oleamine -10 37.690044 -47.690044 2,2-dimethylpentane -124 -104.44347 -19.55653 2,4-dimethylpentane -120 -87.102119 -32.897877 3,3-dimethylpentane -135 -87.102119 -47.897877 2,3-dimethylphenol 75 23.640308 51.359692 2,4-dimethylphenol 25 27.357462 -2.3574612 2,5-dimethylphenol 72 27.357462 44.64254 2,6-dimethylphenol 49 3.2029228 45.797077 3,4-dimethylphenol 63 54.830872 8.1691275 3,5-dimethylphenol 64 51.512001 12.488 dimethyl phthalate 5.5 52.287132 -46.787132 dimethyl succinate 19 -8.7619476 27.761948 dimethyl sulfone 109 -29.077885 138.07788 dimethyl sulfoxide 18.4 -65.204758 83.604759 dimethyl terephthalate 142 76.110367 65.889633 N,N-dimethyltoluamine -75 21.507936 -96.507935 dimethyl trisulfide -68.050003 -101.33163 33.281631 N,N-dimethyltryptamine 46.200001 104.88686 -58.686855 dimethylvinphos 69.5 79.913918 -10.413918 dimetilan 69.5 114.88694 -45.386936 diniconazole-M 145 143.93964 1.0603563 dinitolmide 177 156.95866 20.041338 dinitramine 98.5 133.03949 -34.539497 dinitrogen pentoxide 41 151.71637 -110.71637 dinitrogen tetroxide -11.2 123.72102 -134.92102 dinitrogen trioxide -100.1 -100.1 -2.2666313E-11 dinitrophenol 115.5 141.83925 -26.339251 dinobuton 58.5 40.739929 17.760073 dinoseb 40 53.050201 -13.050202 dinoseb acetate 26.5 40.705086 -14.205087 dinoterb 126 117.89153 8.1084728 dinoterb acetate 133.75 105.09911 28.65089 dinoterbon 133.7 101.8782 31.821806 dioctyl adipate -67.800003 -58.619949 -9.1800499 dioctyl phthalate -55 -39.728897 -15.271102 dioctyl sodium sulfosuccinat155 190.48576 -35.485756 diosgenin 205.5 196.67805 8.8219395 diosmetin 253.5 263.992 -10.491991 diosmin 280 204.71341 75.286591 dioxabenzofos 53 54.922417 -1.9224181 dioxacarb 114.5 73.3405 41.1595 1,4-dioxane 11.8 -69.982285 81.78228 dioxathion -20 22.947039 -42.947041 1,3-dioxolane -95 -65.097275 -29.902723 diphacinone 145 198.37358 -53.373585 diphenamid 135 98.349419 36.650581 diphenhydramine 168 68.907349 99.092651 diphenidol 104.5 80.428719 24.07128 diphenolic acid 171.5 194.31268 -22.812681 diphenylamine 52.900002 48.639561 4.2604375 diphenyl disulfide 61.5 0.94571269 60.554287 diphenylhexatriene 201 93.260689 107.73931 Diphenylmethane 23 35.620705 -12.620704 diphenylsilanediol 146 46.84766 99.152344 dipivefrin 146.5 163.74039 -17.240389 dipropetryn 105 108.55159 -3.5515897 dipropylamine ether 151 139.86174 11.138265 di-n-propylamine -63 -82.48159 19.48159 dipropylene glycol methyl et-80 -47.426659 -32.573341 dipropyl ether -123 -134.48825 11.488251 dipropyl phthalate -31 -22.180363 -8.8196383 dipropyltryptamine 176 141.23424 34.765766 dipyridamole 163 124.18887 38.811134 dipyrocetyl 149 158.39626 -9.3962526 diquat 337 333.3046 3.6954014 dirithromycin 187.5 132.93097 54.569035 disilane -132.5 -116.4455 -16.054504 disopyramide 95 113.55191 -18.551912 Disperse Blue 1 285 287.36029 -2.3602858 Disperse Blue 3 187 197.67018 -10.670177 Disperse Red 11 242 211.61942 30.380583 Disperse Red 9 171 181.56229 -10.562281 Disperse Violet 1 268 219.11589 48.884106 distearyldimonium chloride 67 107.14934 -40.149338 disulfiram 71.5 11.983182 59.516819 disulfoton -25 -52.893707 27.893709 5,6-dithiadecane 94 -116.67048 210.67047 dithianon 230 242.61235 -12.612343 1,3-dithiolane -50 -84.32692 34.32692 dithiopyr 65 45.121208 19.878792 dithiothreitol 42.5 -16.432713 58.932713 diuron 158.5 152.47705 6.0229492 divinyl ether -101 -52.536213 -48.463787 m-divynylbenzene -60 0.84717876 -60.847179 dizocilpine 68.75 116.65414 -47.904137 Djenkolic acid 325 287.06845 37.931564 DNOC 86 132.33852 -46.338524 docetaxel 232 232 1.9119284E-09 docosahexaenoic acid -44 1.7767467 -45.776745 docosanol 72.5 49.263206 23.236794 dodecamethylcyclohexasilane 229 229 2.1296387E-10 dodecamethylcyclohexasiloxan-3 27.719105 -30.719105 dodecane -9.6000004 -35.830627 26.230629 dodecanenitrile 4 -34.251888 38.251888 dodecarbonium chloride 147.5 153.83891 -6.3389139 N-dodecyl methacrylate -70 -15.979712 -54.020287 dodemorph 72.5 40.096252 32.403748 dodine 136 112.52483 23.47517 dofetilide 151 184.56804 -33.568035 domiphen bromide 112.5 152.85658 -40.356579 domoic acid 217 230.75842 -13.758427 domperidone 242.5 229.72289 12.777113 dopamine 128 157.63069 -29.630692 dothiepin 56 83.59816 -27.59816 Dowco 214 46 71.862328 -25.862326 doxefazepam 139 171.33516 -32.335163 doxifluridine 189.5 148.84549 40.654507 doxorubicin 230 265.573 -35.572998 DPX-A7881 194 177.72688 16.273109 drazoxolon 167 204.94411 -37.944115 droloxifene 162.5 157.70992 4.790092 drometrizole 132 158.14342 -26.14341 droperidol 145.75 171.94936 -26.199362 droprenilamine 175.5 81.738754 93.761246 drosophilin A 116 105.20395 10.79605 drostanolone 151 168.5399 -17.539902 drostanolone propionate 128 135.7027 -7.7026935 droxidopa 233.5 211.25993 22.240072 DSMA 135.5 151.36804 -15.868038 dulcin 173.5 112.08978 61.410229 dydrogesterone 169.5 163.31252 6.187479 dymuron 203.39999 155.0815 48.318508 dyphylline 158 189.91872 -31.918718 E-2020 211.5 164.49939 47.00061 eburnamonine 174 155.84659 18.15341 ecdysone 238.5 213.29445 25.205557 ecgonidine 235 126.82471 108.17529 ecgonine 198 220.43037 -22.430378 echinine 170.5 119.71577 50.784225 echothiophate iodide 139 143.32545 -4.3254566 ectylurea 198 109.32232 88.677681 edaravone 129 83.997147 45.002853 edatrexate 130 150.91672 -20.916718 edoxudine 152.5 140.15828 12.341722 efavirenz 163 204.65096 -41.650959 eglinazine 229 175.61456 53.385445 eicosane 36.5 25.794182 10.705819 alpha-eleostearic acid 48 -3.5636535 51.563652 emetine 74 110.73962 -36.739624 emitefur 163 150.42694 12.573057 emorfazone 90 105.72942 -15.729414 emylcamate 57.25 33.469624 23.780375 enalaprilat 149.5 177.33241 -27.832411 enallypropymal 56.5 114.13155 -57.63155 endosulfan 85 124.1653 -39.165298 endothall 144 193.97137 -49.971367 endrin 200 160.52451 39.475498 enfenamic acid 116.5 142.72913 -26.229126 enocitabine 141.5 113.68256 27.817442 enoxacin 222 237.53387 -15.533868 enrofloxacin 220 271.94614 -51.946125 ephedrine 34 47.446209 -13.44621 epiandrosterone 161.5 178.80907 -17.309061 epichlorohydrin -25.6 -34.35107 8.7510691 epinastine 206.5 152.1993 54.300701 epinephrine 211.5 147.04198 64.458031 epirizole 91 128.64738 -37.647392 epitiostanol 127.5 180.88008 -53.380077 EPN 36 81.150978 -45.150982 epostane 192.5 159.65169 32.848305 epoxiconazole 135 144.47159 -9.4715834 eprosartan 260.5 244.50095 15.999056 equilenin 258.5 203.51459 54.985409 equilin 239 200.5946 38.405399 equol 189.5 204.30417 -14.804169 erbon 49.5 73.735649 -24.235651 ergocalciferol 116.5 124.31706 -7.8170614 ergocristine 156 185.43649 -29.436489 ergometrine 162 214.43918 -52.439182 gamma-ergostenol 146 155.37991 -9.3799105 ergosterol 170 133.29404 36.705967 ergotamine 213.5 197.15544 16.344555 ergothioneine 290 275.34418 14.655834 erythritol 121 53.557869 67.442131 erythritol tetranitrate 61 97.486305 -36.486305 erythromycin 137.5 166.47093 -28.970938 erythromycin estolate 137.5 132.10771 5.3922815 esculetin 276 200.5697 75.43029 eseridine 129 165.6987 -36.698692 esfenvalerate 59.599998 65.849754 -6.2497568 esmolol 49 76.231514 -27.231514 estazolam 228.5 201.24495 27.255056 estradiol 178.5 187.48985 -8.9898586 estradiol benzoate 196 123.12263 72.877365 estramustine 104.5 152.40286 -47.902859 estriol 83.5 188.27919 -104.77919 estrone 260.20001 190.07108 70.128929 etaconazole 84 85.833138 -1.8331382 etaqualone 81 133.89305 -52.893051 eterobarb 117 97.871223 19.12878 etersalate 140 154.76067 -14.760661 ethacridine 226 182.13771 43.862282 ethadione 76.5 62.144363 14.355638 ethalfluralin 55.5 86.94883 -31.44883 ethambutol 88 35.336369 52.663631 ethametsulfuron methyl 194 177.72688 16.273109 ethamivan 95.25 95.467216 -0.21721677 ethane -172 -95.109451 -76.890549 ethanearsonic acid 99.5 6.0543666 93.445633 ethanethiol -148 -95.109451 -52.890553 ethanol -114 -58.982574 -55.017426 ethanolamine 10.5 -10.581003 21.081003 1-ethenyl-3-methylbenzene -86.300003 -26.701437 -59.598564 1-ethenyl-4-methylbenzene -34 -26.701437 -7.298563 ethenzamide 133 135.83821 -2.8382154 ethephon 74.5 149.67302 -75.173019 ethidimuron 156 200.63432 -44.634315 ethinamate 97 107.56641 -10.566417 ethinyl estradiol 183 198.77118 -15.771177 ethiofencarb 33.400002 52.197624 -18.797623 ethion -13 -11.954014 -1.0459858 ethionamide 163 153.65869 9.3413095 ethionine 195 234.64977 -39.649765 ethiozin 95 109.08935 -14.089351 ethirimol 159.5 104.88427 54.615734 ethisterone 272 164.06516 107.93484 ethofumesate 71 80.193932 -9.1939287 ethopropazine 64.5 92.418213 -27.918217 ethosuximide 64.5 97.730804 -33.230804 ethotoin 94 115.63154 -21.631535 2-ethoxyethyl acetate -61 -73.823524 12.823523 ethoxynonane -20 -37.208187 17.208189 ethoxysulfuron 146 121.07651 24.923491 ethychlozate 77.699997 131.51912 -53.819115 ethyl acetate -83.599998 -70.594238 -13.005761 ethyl acetoacetate -45 -42.347694 -2.6523049 ethyl acrylate -71.199997 -67.335632 -3.8643644 ethylamine -81 -42.076324 -38.923676 ethylan 56 30.114544 25.885456 ethylbenzene -95 -38.136574 -56.863426 ethylbenzhydramine 140 63.789295 76.210709 ethyl benzoate -34 -4.4294815 -29.570518 ethyl bixin 138 162.57703 -24.577028 2-ethyl-1-butanol -15 -60.678146 45.678146 ethyl butyrate -93 -80.345253 -12.654747 ethyl cinnamate 7 27.842039 -20.842039 ethylcyclohexane -111 -23.851099 -87.148903 ethylcyclopentane -138 -28.113003 -109.887 ethyl decanoate -20 -21.341213 1.3412126 ethylene -169.39999 -169.39999 -6.5938366E-11 ethylene bis trichloroacetat40 9.8565712 30.143429 ethylene carbonate 36 7.0121317 28.987869 ethylenediamine 8.5 4.0456524 4.4543476 ethylenediaminetetraacetic a250 246.54579 3.4542041 ethylene dibromide 9.3000002 -80.136581 89.436584 ethylene dichloride -36 -80.136581 44.136585 ethylene glycol -13 -22.8557 9.8556995 ethylene glycol butyl ether -74.800003 -72.092171 -2.7078309 ethylene glycol dinitrate -22 -58.76207 36.76207 ethylene glycol ethyl ether -90 -60.840515 -29.159483 ethylene glycol methyl ether-85 -53.812363 -31.187635 ethylene glycol monoethyl et-61.700001 -73.823524 12.123523 ethylene glycol n-hexyl ethe-45.099998 -50.50156 5.4015613 ethylene oxide -112 -74.556343 -37.443653 ethylene thiourea 203 241.33607 -38.336071 ethylestrenol 77 131.77408 -54.774082 ethyl ether -116 -87.276535 -28.723463 ethyl formate -80 -82.210655 2.2106531 ethyl glutamate 191 160.58247 30.417532 ethyl heptanoate -66 -48.762386 -17.237616 2-ethyl-1,3-hexanediol -40 -25.426889 -14.573112 ethyl hexanoate -67 -58.904606 -8.0953941 2-ethyl-1-hexanol -70 -51.300148 -18.699852 O-Ethylhomoserine 262 223.04135 38.958652 ethylidene diacetate 18.9 -29.658298 48.5583 g-Ethylidene glutamic acid 21 94.687325 -73.687325 ethyl isobutyrate -88.199997 -55.187828 -33.012173 ethyl isovalerate -99 -66.437553 -32.56245 ethyl lactate -26 -24.245911 -1.7540885 ethyl laurate -10 -5.7610946 -4.2389054 ethyl loflazepate 193.5 178.19189 15.308108 n-ethylmaleimide 45.5 38.224697 7.2753015 ethyl maltol 90 61.816784 28.183218 ethyl methylphenylglycidate 7.5 29.21859 -21.71859 ethylmorphine 200 154.59499 45.405014 ethyl myristate 11.5 -13.275825 24.775824 ethyl 1-napthaleneacetate 88.5 59.192169 29.307831 ethyl octanoate -47.5 -39.100063 -8.3999357 ethyl palmitate 27 1.2030793 25.796921 2-ethylphenol 18 14.547795 3.4522047 3-ethylphenol -4 42.904625 -46.904625 4-ethylphenol 46 42.904625 3.0953736 ethyl phenylacetate -29.4 -2.7591655 -26.640835 ethylphenyl ether -30 -17.318914 -12.681085 ethyl phenyl ketone 18 12.328539 5.6714616 ethyl propionate -73 -58.675411 -14.324589 4-ethylpyridine -91 -12.927937 -78.072067 ethyl salicylate 2.5 43.917995 -41.417995 ethyl stearate 33.400002 27.953068 5.4469318 ethyl tert-butyl ether -94 -68.752167 -25.247835 ethyl tributylcitroate -80 -52.818775 -27.181227 alpha-ethyltryptamine 222.5 157.89209 64.607918 ethyl valerate -91.199997 -69.466866 -21.733133 ethyl vanillin 77.5 91.596405 -14.096408 ethynylbenzene -45 8.7370815 -53.73708 etifelmin 232 232 -3.1718628E-11 etifoxine 91 118.15431 -27.154314 etizolam 147.5 182.70021 -35.200218 etobenzanid 92.5 98.326546 -5.8265462 etodolac 146.5 153.87689 -7.3768945 etofenprox 37.200001 47.855774 -10.655774 etoglucid -13 -8.6214085 -4.378592 etomidate 67 78.263771 -11.26377 etoperidone 197.5 122.39852 75.101479 etoposide 247 239.97758 7.0224171 etoxadrol 221.75 134.80782 86.942192 etoxazole 101.5 71.619064 29.880939 etridiazole 19.9 91.403343 -71.503342 etridonate -0.81 143.52481 -144.33481 etrimfos -3.4000001 35.294422 -38.694424 etryptamine 98 157.89209 -59.892086 eucalyptol 1.5 14.259635 -12.759635 eugenol -11 23.279737 -34.279736 euparin 121.5 132.74371 -11.243718 euprocin 152 160.25668 -8.2566795 exalamide 71 108.018 -37.018002 EXD 30 -33.012344 63.012344 exifone 270 264.68805 5.3119521 fadrozole 117.5 131.64282 -14.142823 fagarine 142 150.81059 -8.8105984 famciclovir 103 138.1631 -35.163109 famotidine 163.5 196.98926 -33.48925 famoxadone 141 143.40576 -2.4057577 famphur 53 44.519737 8.4802628 fampridine 158.5 117.46088 41.039127 fantofarone 82.5 84.793571 -2.2935722 Fast Green FCF 290 282.759 7.2409897 FC-75 -88 -49.149853 -38.850147 febantel 129.5 114.39573 15.104268 febrifugine 145 175.07199 -30.071987 febuxostat 239 207.27829 31.721706 felbamate 151.5 140.65811 10.841892 felbinac 160.5 134.608 25.891998 felinine 177 222.63339 -45.633389 felodipine 145 87.768066 57.231937 fenadiazole 111.5 135.32039 -23.820393 fenamiphos 49.200001 88.062195 -38.862194 fenapanil 161 77.639488 83.360512 fenarimol 118 153.50159 -35.501583 fenazaquin 70.5 87.928627 -17.428631 fenbendazole 233 274.30237 -41.302372 fenbuconazole 125 130.88647 -5.8864713 fenbutin oxide 138 139.35454 -1.3545451 fencamfamine 192 85.764832 106.23517 fencamine 151 172.61301 -21.613008 fenchlorazole 110 211.83336 -101.83337 fenchlorphos 41 51.018158 -10.018156 fenchol 42 41.518105 0.48189622 d-fenchone 6.0999999 36.112766 -30.012766 fencibutirol 157 164.94331 -7.9433184 fenclorim 96.900002 128.29463 -31.39463 fenclozic acid 155.5 180.59904 -25.099047 fendosal 224 249.54007 -25.540073 fenfuram 109.5 106.0204 3.4796009 fenitropan 71 128.4973 -57.497299 fenitrothion 3.4000001 8.0337715 -4.6337709 fenobucarb (BPMC) 32 47.179417 -15.179419 fenofibrate 80.5 82.628029 -2.1280282 fenoprofen 169 87.72818 81.27182 fenoprop 181.60001 129.5621 52.037899 fenothiocarb 40.5 51.805149 -11.305147 fenoverine 141.5 150.8282 -9.3282051 fenoxaprop ethyl 84.5 83.147858 1.3521396 fenoxaprop-P-ethyl 84.5 83.147858 1.3521396 fenoxycarb 51.5 79.361214 -27.861214 fenozolone 148 136.84674 11.153267 fenpentadiol 76.5 60.4133 16.086702 fenpiclonil 152.89999 154.39894 -1.4989473 fenpiprane 42 63.220879 -21.220877 fenpiverinium bromide 177 222.56207 -45.562077 fenpropathrin 47.5 56.788261 -9.2882624 fenpyrazamine 116.4 126.25974 -9.8597383 fenpyroximate 102 109.30759 -7.3075905 fenretinide 174 230.56055 -56.560547 fentanyl 83.5 103.91528 -20.415277 fenthion 7.5 -5.9927826 13.492783 fentiazac 161.5 154.56549 6.9345036 fenticlor 174 143.85243 30.14756 fentrazamide 79 136.11504 -57.115032 fenuron 133.5 104.68925 28.810743 fenvalerate 45 65.849754 -20.849756 fepradinol 142 62.11245 79.88755 feprazone 156.7 116.29608 40.403919 ferimzone 175.5 178.24414 -2.7441368 ferric chloride 300 300 -2.7284841E-12 ferrous oxide 1377 1377 -4.5474735E-12 ferulic acid 174 175.40401 -1.4040132 fexofenadine 142.5 190.61023 -48.110233 finasteride 257 223.91516 33.084846 fipronil 201 168.39368 32.606316 fisetin 330 315.10443 14.895582 flamprop-methyl 85 88.712372 -3.7123737 flavan 46.299999 78.119705 -31.819704 flavone 99.5 161.39812 -61.898125 flazasulfuron 148.5 160.50832 -12.008318 flecainide 146 110.00318 35.996815 flexirubin 175 185.66846 -10.668461 flocoumafen 175 191.58369 -16.5837 floctafenine 179.5 155.61923 23.880766 flomoxef 84 130.46704 -46.467045 florantyrone 208 205.79436 2.2056382 florfenicol 153.5 147.00705 6.4929461 floxuridine 148 172.5683 -24.568302 fluanisone 68 92.296387 -24.296385 fluazifop butyl 13 24.811871 -11.81187 fluazifop-P-butyl 5 24.811871 -19.811871 fluazinam 113 147.76939 -34.76939 fluazolate 80 111.91039 -31.910393 flubendazole 260 262.01706 -2.0170462 flubenzimine 118 99.687119 18.312878 fluchloralin 42.5 89.102577 -46.602581 fluconazole 139 105.54832 33.451675 flucycloxuron 143.60001 180.74577 -37.145767 flucytosine 296 272.86676 23.133242 fludarabine 260 276.1792 -16.179186 fludiazepam 296 163.50458 132.49542 fludioxonil 199.8 157.82251 41.977489 fludoxycortide 251 219.26845 31.73155 flufenacet 76 102.33395 -26.333948 flufenamic acid 125 172.29594 -47.29594 flufenoxuron 170.5 167.24232 3.257668 flufenzine 184 168.62985 15.370148 flumazenil 202 189.00739 12.992613 flumedroxone acetate 206.5 185.43935 21.06065 flumequine 254 265.5477 -11.547696 flumetralin 102 124.15399 -22.153996 flumetsulam 252 192.0818 59.918194 flumiclorac pentyl 89 86.303123 2.6968796 flumioxazin 202.5 198.4528 4.0471931 flunitrazepam 166.7 163.31697 3.3830278 fluocinolone acetonide 265.5 268.70782 -3.2078273 fluocinonide 309 258.78989 50.210102 fluocortolone 188 177.48434 10.515656 fluometuron 163.75 108.10612 55.643875 fluoranthene 108.5 160.27559 -51.775585 fluorene 115 81.964058 33.035942 9-fluorenemethanol 105 88.708702 16.291296 fluoren-9-ol 153.5 111.86723 41.632774 9-fluorenone 83.5 127.5374 -44.037399 fluorescein 315 258.51395 56.486069 fluorescin 126 182.9921 -56.992104 fluoresone 41 62.045071 -21.045071 fluorglycofen ethyl 65 92.163345 -27.163343 fluoridamid 176 185.58627 -9.5862799 fluorine gas -219 -219 -1.4921397E-11 fluoroacetamide 108 0.65320843 107.34679 fluoroacetic acid 35.200001 -11.08224 46.282242 4-fluorobenzamide 155 140.60672 14.393276 fluorobenzene -42 -38.555664 -3.4443347 2-fluorobenzoic acid 124 136.24988 -12.249871 2-fluorobiphenyl 72.5 39.810993 32.689007 4-fluorobiphenyl 77 47.730438 29.269562 3-fluorocatechol 72 54.167789 17.832211 fluorodifen 94 106.05003 -12.050029 fluoroethane -143 -98.66835 -44.33165 fluoroform -160 -106.90939 -53.090618 5-fluoro-1-indanone 39 57.362785 -18.362785 fluoromethane -141.8 -100.82734 -40.97266 fluorometholone 297 262.07538 34.924622 fluoromide 241 197.41086 43.589142 2-fluorophenol 15 19.462582 -4.4625812 p-fluorotoluene -56 -28.578094 -27.421906 fluorouracil 283 267.38867 15.61133 fluothiuron 113.5 124.51499 -11.014994 fluoxymesterone 270 217.97412 52.025879 flupirtine 115.5 188.73921 -73.239204 flupoxam 146 161.99759 -15.997585 fluprednisolone 210 207.03711 2.962893 flupropadine 201.5 201.5 -2.2399149E-10 fluproquazone 173 175.0117 -2.0116959 fluquinconazole 192.5 218.23351 -25.733507 flurazepam 79.5 137.01341 -57.513409 flurazole 52 66.765793 -14.76579 flurbiprofen 110.5 112.58554 -2.0855393 flurenol-butyl 71 185.32248 -114.32248 fluridone 155 149.64882 5.3511877 fluroxypyr 56.5 154.2019 -97.701897 fluroxypyr-meptyl 59 53.397472 5.602529 flurprimidol 95 102.65667 -7.6566715 flurtamone 153.5 150.85379 2.6462045 flusilazole 55 98.094475 -43.094475 fluspirilene 188.75 192.77477 -4.0247674 flusulfamide 167.5 137.10536 30.394632 flutamide 112 128.12862 -16.128614 flutazolam 144.5 125.77714 18.722862 fluthiacet-methyl 106 118.81889 -12.818885 flutolanil 102.5 97.787247 4.7127509 flutoprazepam 120 166.20302 -46.203022 flutriafol 130 120.52183 9.4781694 fluxofenim 94 55.250702 38.749298 folic acid 250 197.05739 52.942616 folpet 180 132.37906 47.620949 fomesafen 220.5 188.36063 32.139374 fominoben 123 147.65425 -24.654245 fomocaine 52.5 55.559937 -3.059937 forchlorfenuron 167 200.92262 -33.922623 formaldehyde -92 -45.354649 -46.645351 formamide 2.55 1.0007271 1.549273 formebolone 210.5 128.22505 82.274956 formestane 200.5 178.75412 21.745874 formetanate HCl 201 162.96423 38.035763 formic acid 8.3000002 -8.6619825 16.961983 forminitrazole 193 176.78456 16.215441 formocortal 181 192.25786 -11.257865 formononetin 256.5 219.12106 37.378941 formothion 25.5 10.506421 14.993579 N-Formyl-N-hydroxyaminoaceti207.5 157.68391 49.816082 formylsuccinanilic acid thio220.5 259.92618 -39.426163 N-formylsulfisomidine 249.5 201.48557 48.014431 fortimicin B 102 127.59261 -25.592609 fosamine ammonium 175 141.84502 33.15498 fosfosal 169 218.69934 -49.699337 fosmethilan 42 25.189911 16.810089 fospirate 87 101.66106 -14.661065 fotemustine 85 67.264526 17.735472 D-fructose 108 130.7429 -22.742899 fthalide (phthalide) 209.5 178.33597 31.164034 fuberidazole 286 190.14351 95.856499 fucose 140 131.81111 8.1888838 fumagillin 194.5 173.59132 20.90868 fumaric acid 299.5 224.66682 74.833168 N-Fumarylalanine 229 182.83424 46.16576 fungichromin 159.5 171.66472 -12.164713 furalaxyl 77 98.461067 -21.461067 furan -85.599998 -6.2857857 -79.314217 furandicarboxylic acid 342 368.32071 -26.320696 2,5-furandione, polymer with156 155.72427 0.27572319 furaneol 75 49.594299 25.405703 furanomycin 221.5 212.84952 8.6504755 2(5H)-furanone 4.5 26.800457 -22.300457 furazabol 152.5 183.24429 -30.744301 furazolidone 255 197.82947 57.17054 furconazole-cis 86 79.332039 6.6679578 furfural -36.5 40.017826 -76.517822 furfuryl alcohol -31 24.405878 -55.405876 furfurylamine -70 34.899315 -104.89931 5-furfuryl-5-isopropylbarbit169 209.07149 -40.071495 furfurylmethylamphetamine 91 58.340237 32.659763 furilazole 97 119.68541 -22.685408 furmecyclox 33 79.105118 -46.105118 2-furoic acid 130 111.45975 18.540247 3-furoic acid 121 108.83115 12.168843 furonazide 200 200.5103 -0.5102973 furosemide 205 286.6525 -81.652512 N-(2-furoyl)glycine 164 178.55815 -14.558146 3-(2-furyl)acrylic acid 140 152.27672 -12.27672 fusaric acid 97 164.40782 -67.407829 fuscin 230 142.3219 87.678108 fusidic acid 192.5 191.6053 0.89469242 gabapentin 164 112.27212 51.727882 D-galactal 101 92.980675 8.0193233 galactaric acid 213 220.88614 -7.8861389 beta-D-galactose 167 141.21483 25.785172 galanthamine 126.5 149.68094 -23.180931 gallium maltolate 220 228.58179 -8.581789 ganciclovir 250 252.61736 -2.6173627 genfibrozil 62 52.424114 9.5758848 genite 45.5 71.660851 -26.160852 gentamicin A1 200 198.56125 1.4387451 gentamicin C1 97 127.00756 -30.007557 gentamicin C2 115.5 127.92405 -12.42405 gentiopicrin 191 134.62514 56.37487 gentisic acid 199.5 197.90912 1.5908793 geraniol -15 -11.115172 -3.8848279 germane -165 -101.92233 -63.077675 germanium 938.25 938.25 -5.6843419E-12 germanium dioxide 1115 1115 -2.0463631E-11 germanium disulfide 840 840 -1.4779289E-12 germanium tetrachloride -49.5 -70.718987 21.218988 gestodene 197.89999 177.46278 20.437208 gibberellic acid 224 215.01878 8.9812117 glafenine 169.5 170.39325 -0.89324403 glibornuride 193.5 231.19954 -37.699543 gliclazide 181 187.25629 -6.2562852 glimepiride 207 207.12495 -0.12495965 glipizide 208.5 202.53101 5.968987 gliquidone 181 170.56454 10.435454 glisoxepid 189 179.73486 9.2651358 glucosamine 88 130.61682 -42.616821 alpha-D-glucose 146 141.21483 4.785172 beta-D-glucose 146 141.21483 4.785172 N-beta-D-glucosylsulfanilami204 194.87979 9.120204 beta-D-glucouronic acid 165 116.94965 48.050343 glucovanillin 189.5 176.51266 12.987338 glucuronic acid 160 116.94965 43.050343 glufosinate ammonium 210 210 -1.0351187E-10 glutamate 224 207.70155 16.298449 glutamic acid 224 226.16202 -2.162019 glutamine 185 200.15186 -15.151859 g-Glutaminyl-4-hydroxybenzen225.5 217.42694 8.0730572 B-N-(g-glutamyl)-aminopropio193.5 145.11761 48.382393 glutaraldehyde -14 28.936489 -42.936489 glutaric acid 96.5 149.91716 -53.417152 glutathione 195 222.72556 -27.725554 glutethimide 84 135.83214 -51.832134 glyburide 169.5 177.25784 -7.7578397 glycarsamide 202.5 147.61423 54.885773 glyceraldehyde 144.5 30.086443 114.41356 glycerol 18.200001 15.614821 2.5851786 glyceryl laurate 23.5 45.734833 -22.234831 glyceryl oleate 35 61.140625 -26.140627 glycidol -45 -6.2954216 -38.704578 glycine 290 267.5 22.5 glycoaldehyde 97 -7.8828354 104.88284 glycocyamine 282 210.89673 71.103271 glycol distearate 79 40.795792 38.204208 glycolic acid 77.5 28.24404 49.255962 glycol stearate 60.5 31.262833 29.237167 glycylglycine 260 176.75433 83.245667 glycyl-L-glutamic acid 156.5 189.41531 -32.915314 glycyl-L-leucine 234 161.14082 72.859169 glyodin 65 104.64562 -39.645622 glyoxal 15 7.8090258 7.1909742 glyoxylic acid 98 28.24404 69.755959 glyphosate 200 238.94446 -38.944458 glyphosine 200 207.78148 -7.7814736 griseofulvin 220 203.84161 16.158392 guaiacol 32 26.974396 5.0256052 guaiazulene 31.5 27.595583 3.9044163 guaifenesin 78.5 56.844093 21.655907 guaiol 92 107.60947 -15.609466 guanabenz 228 208.27112 19.728886 guanfacine 226 187.15388 38.846111 Guanidine-1-pyrroline-5-carb181.5 231.28667 -49.786667 B-Guanido-g-hydroxyvaline 182 195.31744 -13.317444 guanidotaurine 229 255.00217 -26.002171 guanine 360 378.95233 -18.952335 guazatine 60 41.408966 18.591034 gulonolactone 185 117.62392 67.376083 Guvacine 295 295 -1.1254997E-11 hafnium(IV) carbide 3900 3900 -2.8876457E-10 hafnium(IV) chloride 432 432 -7.2702733E-11 hafnium(IV) oxide 2758 2758 -2.0008883E-11 halazepam 165 140.55408 24.445929 halicrinate 100.5 107.74054 -7.2405376 haloperidol 148.7 89.0709 59.629101 haloprogin 113.5 98.633453 14.86655 halosulfuron methyl 176.3 201.9604 -25.660406 halothane -118 -89.195549 -28.804449 haloxazolam 185 193.96532 -8.9653111 haloxyfop methyl 56 39.437878 16.56212 harmaline 230 192.46521 37.534794 harmine 273 189.94737 83.05262 HCH 112.5 112.33334 0.16666667 helium -268 -268 -2.2737368E-12 hematoporphyrin 172.5 189.5181 -17.018093 hemel 173 113.16718 59.832821 hempa 7.1999998 39.021004 -31.821003 hentriacontane 68 60.838982 7.1610174 phenylmercury acetate 151 132.35165 18.648344 heptabarbital 174 179.95056 -5.950562 heptachlor 95.5 55.696281 39.803719 heptachlor epoxide 161 92.738159 68.261841 1,1,1,2,3,3,3-heptafluoropro-131 -113.96036 -17.039639 n-heptane -91 -92.293495 1.2934988 1-heptanol -34 -42.312798 8.3127985 4-heptanol -42 -73.122421 31.122423 2-heptanone -35 -57.800449 22.800451 1-heptyne -81 -51.541145 -29.458853 3-heptyne -131 -63.521233 -67.478767 hercynine 237.5 244.82791 -7.3279171 hesperetin 227.5 221.12971 6.3702903 hetacillin 190 193.34549 -3.3454833 hexabromobenzene 327 318.71988 8.2801313 1,2,5,6,9,10-hexabromocyclod186 186 -1.7206503E-10 hexachloroacetone -2 6.6931281 -8.6931286 hexachlorobenzene 228 176.9801 51.019905 hexachlorophene 164.5 219.33623 -54.836227 hexaconazole 111 77.411659 33.588345 hexacyclonate sodium 107 131.19081 -24.190819 hexadecane 18.1 -0.73797643 18.837976 1,3-hexadiene -102 -65.07206 -36.927944 hexaflumuron 203.5 176.63548 26.864517 1,1,1,3,3,3-hexafluoro-2-pro-4 -75.668251 71.668251 hexaflurate 440 411.97537 28.024612 hexamethylcyclotrisiloxane 64.5 -34.518703 99.0187 hexamethylphosphoramide 7 39.021004 -32.021004 hexanal -56 -33.976341 -22.023661 n-hexane -95 -105.19415 10.194144 hexanoamide 101 52.07452 48.92548 1-hexanol -44.599998 -52.76104 8.1610384 2-hexanone -57 -68.49955 11.499547 hexapropymate 99 107.76426 -8.7642555 hexazinone 116 138.46204 -22.462032 1-hexene -140 -97.743034 -42.256969 cis-hex-3-en-1-ol -61.5 -28.613724 -32.886276 hexestrol 186.5 161.8791 24.620899 hexethal sodium 126 185.33682 -59.33683 hexobarbital 146 151.38031 -5.3803091 hexyl acetate -80 -72.21698 -7.78302 n-hexylamine -19 -15.133479 -3.8665209 hexylene glycol -50 -16.816364 -33.183636 hexyl formate -63 -72.898659 9.8986568 1-hexyne -132 -61.749195 -70.250809 2-hexyne -89.599998 -67.943794 -21.656208 3-hexyne -103 -50.023525 -52.976475 hexythiazox 108.25 141.66304 -33.413044 histamine 83.5 81.946022 1.5539788 histidine 277 229.83855 47.161461 Histidine betaine 237.5 244.82791 -7.3279171 homocysteic acid 273 278.85794 -5.8579488 homocysteine 220 223.76927 -3.7692738 homocystine 282.5 286.33899 -3.8389843 homomethionine 224 234.29007 -10.290064 homoserine 203 200.56972 2.4302897 hycanthone 101 165.96985 -64.969849 hydantoin 222 180.6248 41.375198 hydnocarpic acid 59.5 108.3896 -48.889595 hydralazine 172.5 153.71359 18.786404 hydramethylnon 187.5 187.72028 -0.22026999 hydrastine 132 178.15279 -46.152782 hydrazine 1.4 -19.463713 20.863712 2-hydrazinoethanol -70 28.703138 -98.70314 hydrobenzoin 120 93.763008 26.236988 hydrochlorothiazide 274 274.77466 -0.77465332 hydrocinnamonitrile -1.5 -4.9085293 3.4085293 hydrocodone 198 183.97211 14.027897 hydrocortisone 218.5 223.59949 -5.0994925 hydrocortisone 17-butyrate 218.5 198.43047 20.069532 hydrofluoric acid -83.599998 -89.744904 6.144907 hydrogen -259.16 -259.16 -2.228262E-11 hydrogen cyanide -14 -15.231507 1.2315077 hydrogen fluoride -83.599998 -89.744904 6.144907 hydrogen iodide -50.799999 -78.789444 27.989447 hydrogen peroxide -0.43000001 -12.163239 11.73324 hydrogen selenide -65.730003 -86.680153 20.950155 hydrogen sulfide -82 -86.680153 4.6801548 hydromorphine 266.5 208.81554 57.684464 D-hydroorotic acid 255 259.52463 -4.5246186 hydroquinone 172.3 109.99056 62.309441 N-Hydroxyarginine 209 208.18584 0.8141588 B-Hydroxyasparagine 239 185.67961 53.320393 S-(B-Hydroxy-B-carboxyethane201 201.67671 -0.67671067 N-hydroxybenzamide 128 138.85866 -10.858657 4-hydroxybenzoic acid 215 176.46628 38.533718 4-hydroxybenzonitrile 112 129.411 -17.410994 2-hydroxybiphenyl 59 94.012825 -35.012825 3-hydroxycamphor 205.5 167.3813 38.118706 S-(3-Hydroxy-3-carboxy-n-pro176.5 198.91551 -22.41552 S-(3-Hydroxy-3-carboxy-n-pro187.5 207.6967 -20.196695 hydroxychloroquine 90 106.55955 -16.559549 a-Hydroxycysteinecysteine di181 179.06538 1.9346147 4-hydroxy-diethyl-tryptamine105 133.7708 -28.770792 hydroxydione sodium 196 120.89665 75.103348 20-hydroxyecdysone 241 227.1232 13.876802 p-hydroxyephedrine 153 116.97297 36.027031 N-(2-Hydroxyethyl)-asparagin199.5 196.35699 3.1430123 2-hydroxyethyl octyl sulfide0 -31.222807 31.222807 N-hydroxyethylpromethazine c233 248.10081 -15.100813 2-hydroxyglutamic acid 187 197.08197 -10.081967 g-Hydroxyglutamine 163.5 178.25879 -14.75879 B-Hydroxyhistidine 205 206.44722 -1.4472135 8-hydroxy-7-iodo-5-quinoline265 312.53751 -47.537514 hydroxyisophthalic acid 310 290.77563 19.224371 epsilon-Hydroxylaminonorleuc224 203.45073 20.549263 N-(2-Hydroxymethylbutadienyl165 165 1.5072033E-10 5-(hydroxymethyl)furfural 31.5 66.494583 -34.994587 4-hydroxy-N-methyl-N-isoprop124 133.7708 -9.770793 4-Hydroxy-N-methylproline 239 226.72989 12.270111 beta-Hydroxynorvaline 244 204.26866 39.731346 hydroxypethidine 110 132.09645 -22.096445 hydroxyphenamate 55.75 96.073997 -40.324001 1-hydroxyphenazine 158 178.83289 -20.832882 D-(4-hydroxyphenyl)glycine 240 250.67154 -10.671544 N-(4-hydroxyphenyl)glycine 244 178.77144 65.228561 p-Hydroxyphenylglycine 213 250.67154 -37.671543 4-Hydroxypipecolic acid 260 264.07715 -4.0771623 5-Hydroxypiperidazine-3-carb201.5 267.57104 -66.071037 17-hydroxypregnenolone 268 196.528 71.472008 17-hydroxyprogesterone 222.5 179.67122 42.828785 3-Hydroxyproline 230 193.34741 36.652592 4-Hydroxyproline 273.5 265.11597 8.384037 3-hydroxyproline betaine 211 202.89166 8.1083412 4-hydroxyproline betaine 243.5 259.64581 -16.145824 hydroxypropyl methacrylate -89 -25.506926 -63.493073 8-hydroxyquinoline sulfate 75.5 113.68094 -38.180935 8-hydroxyquinoline sulfate 177.5 177.5 1.5521096E-10 3-Hydroxystachydrine 211 202.89166 8.1083412 hydroxystilbamidine 235 194.77127 40.228729 8-Hydroxy-1,2,3,4-Tetrahydro187.5 212.92509 -25.4251 5-hydroxytryptophan 273 274.10617 -1.1061574 hydroxyurea 141 67.874512 73.125488 g-Hydroxyvaline 228 209.84283 18.157171 hymecromone O,O-diethyl phos38 36.590073 1.4099268 hymecromone 195.5 168.21774 27.282251 hymexazol 86.5 52.895256 33.604744 hyoscyamine 108.5 115.29993 -6.7999349 Hypoglycine A 282 248.5435 33.456493 hypoglycine B 194.5 216.86203 -22.362032 hypophosphoric acid 70 121.62842 -51.628422 hypophosphrous acid 26.5 -19.874199 46.374199 hypusine 236 203.06612 32.933884 ibogaine 148 194.27802 -46.278015 Ibotenic acid 151.5 200.94328 -49.443291 ibudilast 53.75 91.388115 -37.638115 ibufenac 86 86.241066 -0.24106953 ibuprofen 76 56.84087 19.15913 icosane 37 25.794182 11.205819 idebenone 48 85.109612 -37.109612 idoxuridine 263 254.03984 8.9601526 ifenprodil 114 161.65256 -47.652557 ifosfamide 40 47.98357 -7.9835687 illudin S 125 142.78964 -17.78965 imazalil 52.599998 70.138748 -17.53875 imazamethabenz-methyl (meta)148 148.25874 -0.258737 imazamethabenz-methyl (para)117 148.25874 -31.258738 imazamox 166 130.40149 35.598518 imazapyr 129 171.9426 -42.9426 imazaquin 220.5 204.50697 15.993032 imazethapyr 171 179.64894 -8.6489477 imazosulfuron 183.5 204.44009 -20.94009 imibenconazole 90 94.760727 -4.7607265 imidacloprid 143.8 210.80963 -67.009636 imidazole 90 30.823265 59.176735 imidazole salicylate 123.5 121.60567 1.8943352 iminoctadine 144 111.56093 32.439075 iminodiacetic acid 247.5 201.95406 45.54594 N-Iminoethylornithine 227.5 184.0874 43.412598 2-Imino-4-hydroxyhexahydro-6182 168.62604 13.37396 imipramine 174.5 104.00796 70.492043 imipramine n-oxide 121.5 110.97192 10.528081 imperatorin 102 126.83918 -24.839184 improsulfan 115 112.50501 2.4949853 inabenfide 211 182.5005 28.499489 indane -51 6.0081587 -57.00816 indanofan 61 152.96477 -91.964767 indapamide 161 210.04578 -49.045776 indecainide 94.5 139.03798 -44.537979 indene -25 17.997686 -42.997688 indinavir 153.5 103.62791 49.872093 indium 156.5985 156.5985 -1.762146E-12 indobufen 183 186.05759 -3.05759 indole 53 73.866493 -20.866493 indoleacetic acid 169 175.91229 -6.9122972 indole-3-butyric acid 124 161.76015 -37.760143 indole-3-carbinol 97.5 111.04503 -13.545028 indoline -21 89.265503 -110.2655 indolmycin 209.5 171.13257 38.367428 indomethacin 158.5 191.65378 -33.153774 indoprofen 213.5 163.02322 50.476772 indoramin 209 192.93207 16.067928 indospicine 132.5 179.06551 -46.565506 inositol 226 226.88901 -0.8890149 myo-inositol 226 226.88901 -0.8890149 iobenzamic acid 134 190.0735 -56.073505 iodic acid 110 121.42793 -11.427931 iodine 113.7 113.7 -2.444267E-12 iodine trichloride 63 -70.718987 133.71899 iodoacetic acid 81 -0.12677956 81.126778 iodobenzene -29 -27.600204 -1.3997953 2-iodobenzoic acid 162 147.20534 14.794668 4-iodobenzoic acid 273 166.36688 106.63312 iodocyanopindolol 178.5 116.85968 61.64032 iodoethane -108 -87.712891 -20.287109 iodofenphos 76 19.535713 56.464287 iodoform 121.1 121.1 -4.5474735E-11 1-iodohexane -75 -74.162697 -0.8372997 iodomethane -64 -89.87188 25.871878 1-iodopropane -101 -83.922493 -17.077509 2-iodopropane -90 -83.922493 -6.0775094 iodoquinol 207 112.51395 94.486053 3-iodotyrosine 205 241.90396 -36.903954 ioxynil 209 112.3444 96.655602 ipconazole 89 148.40187 -59.401871 ipratropium bromide 231 212.68008 18.319921 iproclozide 93.5 110.76308 -17.263086 iprodione 136 178.94397 -42.943977 iproniazid 113 123.20232 -10.20232 ipronidazole 60 117.79443 -57.794426 ipsapirone 137.5 150.09973 -12.599736 irbesartan 180.5 195.15245 -14.652445 irinotecan 222.5 237.62711 -15.127105 iron 1538 1538 9.094947E-13 isatin 194 201.17146 -7.1714606 isatoic anhydride 231 228.80481 2.1951921 isethionic acid 192.5 162.5863 29.913694 isoamyl acetate -78.5 -69.432823 -9.0671778 isoamyl formate -93.5 -80.097595 -13.402407 isoascorbic acid 168 167.53625 0.46375048 isobenzan 121 75.612068 45.387932 isobutane -160 -153.07526 -6.9247446 isobutol 121.5 116.29942 5.2005858 isobutyl acetate -99 -75.384796 -23.615202 isobutylamine -72 -41.430454 -30.569546 isobutyl formate -96 -82.545868 -13.45413 isobutyl isobutyrate -81 -67.549942 -13.450059 isobutyl propionate -71 -64.140747 -6.8592496 isobutyraldehyde -65.900002 -37.462349 -28.437649 isobutyric acid -47 -2.4670591 -44.53294 isobutyronitrile -71.5 -6.5255399 -64.974457 isocarbamid 95.5 141.32825 -45.828247 isocarboxazid 105.5 163.3009 -57.800907 2-isocyanato-1-methoxy-4-met25.5 16.141542 9.3584576 isocyanic acid -86 16.829605 -102.82961 isodurene -24 -22.665794 -1.3342065 isoeugenol -10 62.179062 -72.179062 isofenphos -12 13.97285 -25.972851 isofezolac 200 193.03189 6.9681149 isoflurophate -82 -9.6381693 -72.361832 isoleucine 285.5 285.5 -1.961098E-11 isomaltol 100.5 73.223984 27.276016 isoniazid 171.39999 118.4465 52.953503 isonicotinamide 156 161.15201 -5.1520133 isonicotinic acid 312 165.79012 146.20988 isonipecotic acid 336 247.51111 88.488892 isonixin 266.5 220.32501 46.174992 isooctane -107 -87.102119 -19.897879 isophorone -8 -3.4637487 -4.5362515 isophorone diamine 10 38.071823 -28.071825 isophorone diisocyanate -60 -67.735123 7.7351241 isophthalic acid 347 284.452 62.548012 isoprene -120 -22.387934 -97.612068 isoprocarb 90.5 57.616623 32.883377 isopropanol -89 -55.507343 -33.492657 isopropryl acetate -73.400002 -56.354839 -17.04516 isopropylamine -95.199997 -38.169788 -57.030212 isopropyl ether -86 -66.410126 -19.589874 isopropyl myristate 3 15.646665 -12.646665 isopropyl palmitate 13.5 27.264015 -13.764015 isopropyl stearate 28 36.812595 -8.8125954 isoproterenol 155.5 132.63733 22.862675 isoprothiolane 54.25 34.338634 19.911364 isoproturon 155.5 116.04823 39.451778 isoquinoline 27 63.741467 -36.741467 isosafrole 6.75 32.725639 -25.975637 isosorbide 62.5 116.16276 -53.662762 isosorbide dinitrate 70 70 -5.429257E-10 isouron 119.5 131.20172 -11.701722 isovaleraldehyde -51 -41.483242 -9.516758 isovaleramide 137 50.377277 86.622726 isovaleric acid -37 47.100521 -84.100517 isovaline 307.5 248.86806 58.63195 isoxaben 177.5 127.02862 50.471382 isoxaflutole 140 182.41249 -42.412487 isoxapyrifop 121.5 111.95736 9.5426445 isoxepac 132 168.23518 -36.235188 isoxicam 268 223.4115 44.588493 isoxsuprine 103 127.97773 -24.97773 isradipine 169 166.25317 2.7468195 itraconazole 166.2 133.81905 32.380947 ivermectin B1a 156 133.10516 22.89484 Jacobsen's catalyst 331 323.13986 7.8601508 josamycin 131.5 185.62105 -54.121048 juglone 155 158.68608 -3.6860747 kadethrin 31 111.40878 -80.408783 kaempferol 277 316.96124 -39.961246 kainic aicd 215 257.05063 -42.050629 karbutilate 179 179.76637 -0.76637989 karsil 106.5 89.161812 17.338186 kasugamycin 203 251.08618 -48.086185 kayaphenon 62.299999 59.632629 2.667372 kebuzone 120 103.17744 16.822554 ketamine 92.5 95.035683 -2.5356829 ketanserin 231 176.75284 54.247158 ketazolam 182.75 164.37683 18.373167 ketene -150 -150 -5.0505378E-11 ketobemidone 156.5 154.02376 2.476238 ketoconazole 146 126.00845 19.991547 alpha-ketoglutaric acid 113.5 147.93787 -34.437866 4-Ketonorleucine 142.5 200.56058 -58.060574 ketoprofen 94 110.15886 -16.158861 ketorolac 160.5 214.29155 -53.791557 ketotifen 152.5 159.424 -6.9239988 kinetin 266.5 276.88333 -10.383327 kojic acid 153.5 130.91808 22.581924 kresoxim-methyl 99 69.484604 29.515396 krypton -157.37 -70.718987 -86.651009 kynurenic acid 282.5 233.17979 49.320202 kynurenine 191 189.99945 1.0005438 labetalol 188 217.7993 -29.799299 lactic acid 16.799999 30.086443 -13.286444 p-lactophenetide 117.5 110.68076 6.8192463 lactose 201.5 151.25578 50.244213 lactulose 169 154.02208 14.977917 lamivudine (3TC) 161 186.88777 -25.887774 lamotrigine 217 234.34384 -17.343838 lanoconazole 141.5 167.89026 -26.390255 lanosterol 139 148.3192 -9.3191986 lansoprazole 140.5 141.52763 -1.0276262 lanthionine 287 271.87964 15.12036 Lathyrus factor 193.5 250.18817 -56.688175 lauramide DEA 38.700001 51.21003 -12.510029 lauramide MEA 84 60.41716 23.582842 lauramide MIPA 55 71.46096 -16.460962 lauramidopropyl dimethylamin37.5 70.194061 -32.694061 lauramine 24 32.699081 -8.6990824 lauramine oxide 132.5 92.649986 39.850014 laureth-23 38 31.668674 6.331326 lauric acid 43.200001 62.97723 -19.777227 laurolinium acetate 170.5 103.80937 66.690628 lauroyl sarcosine 35.5 85.813431 -50.313431 lauryl alcohol 24 1.8880452 22.111956 lazabemide 194 123.41523 70.58477 lead 327.45999 327.45999 -2.6716407E-12 lead acetate 327.39999 327.39999 -9.6292752E-11 lead carbonate 315 315 -3.8710368E-11 lead (II) chloride 501 501 -4.6043169E-11 lead (II) chromate 844 844 -2.9785951E-11 lead (II) fluoride 824 824 -1.5234036E-11 lead (II) nitrate 270 315.24609 -45.246098 lead selenide 1078 1098 -20 lead (II) sulfate 1087 1087 -2.6147973E-11 lead (II) sulfide 1118 1098 20 lead telluride 924 924 6.8212103E-13 lead tetroxide 500 484.91797 15.082032 lenacil 316.20001 294.88895 21.31106 leptophos 70.400002 90.051285 -19.651287 letrozole 182 216.8868 -34.886795 L-leucine 293 223.52756 69.472443 leukotriene A4 30 -9.1483955 39.148396 levalbuterol 151 152.06187 -1.0618811 levallorphan 181 167.422 13.577995 levodopa 277 232.83682 44.163174 levofloxacin 226 234.96042 -8.9604216 levonorgestrel 240 170.22232 69.777672 levorphanol 198.5 184.47981 14.020188 levulinic acid 31.5 65.404549 -33.904549 lidocaine 68.5 95.631912 -27.13191 lidoflazine 160 174.04358 -14.043577 lilac aldehyde 40 28.636595 11.363406 DL-limonene -95 -69.217316 -25.782686 D-limonene -95 -69.217316 -25.782686 lindane 112.5 112.33334 0.16666667 linoleic acid -8.5 14.022868 -22.522869 linolenic acid -16.5 35.596546 -52.096546 linuron 94 96.64209 -2.6420889 lisuride 186 201.49823 -15.498237 lithium 180.53999 294.82333 -114.28335 lithium acetate 286 329.2887 -43.288685 lithium aluminate 1625 1625 -1.9326762E-11 lithium aluminum hydride 150 150 3.6948222E-12 lithium amide 375 278.86218 96.137817 lithium borate 917 883.91644 33.083569 lithium borohydride 275 263.62003 11.379986 lithium bromide 547 540.87921 6.1208138 lithium carbonate 700 700 1.8189894E-11 lithium chlorate 128 128 -2.5409008E-11 lithium chloride 613 613 4.3200998E-12 lithium fluoride 845 883.6416 -38.641628 lithium hexafluorophosphate 200 229.09059 -29.090586 lithium hydride 688.70001 688.70001 -2.9785951E-11 lithium hydroxide 462 462 -3.0013325E-11 lithium iodide 469 469 7.2759576E-12 lithium nitride 813 813 4.0245141E-11 lithium peroxide 195 195 8.2991392E-12 lithium sulfide 938 938 7.8443918E-12 lithium tantalate 1650 1650 -7.0940587E-11 lithium tetrafluoroborate 296.5 251.00151 45.498493 lithium triborate 834 834 1.3642421E-12 lobeline 130.5 101.18002 29.319981 lofentanil 177 131.02643 45.973576 lofepramine 105 109.13437 -4.1343689 loflucarban 163.5 134.84052 28.659481 lombricine 223.5 157.7117 65.7883 lomefloxacin 240 232.74759 7.2524052 lomustine 90 75.254807 14.745196 lonazolac 150.5 171.56345 -21.063448 lonidamine 207 178.0356 28.964405 lophine 275 225.53285 49.467148 loprazolam 214.5 175.38449 39.115505 loracarbef 210 188.06375 21.936253 loratadine 135 145.46481 -10.464808 lorazepam 167 244.39388 -77.393867 lormetazepam 206 191.47095 14.529055 lornoxicam 227.5 218.1454 9.3545933 losartan 184 165.54004 18.459955 loxapine 109.5 141.26407 -31.764074 loxoprofen 109.75 134.53476 -24.784761 LS830556 214 201.77657 12.223439 lufenuron 166 161.17903 4.8209662 lupinine 68.5 39.034161 29.465837 lutein 196 181.37082 14.629178 lycopene 172.5 145.36519 27.134808 lycopodine 114.5 109.24532 5.2546859 lycorine 280 267.15829 12.841719 lynestrenol 159 150.1375 8.8625078 lysergide 82.5 180.51021 -98.010216 lysine acetylsalicylate 155 187.47136 -32.471355 beta-Lysine 240.5 229.7021 10.797893 L-Lysine 224.5 230.83817 -6.3381658 lysopine 158.5 182.04703 -23.547035 macbal 99 62.526833 36.473167 MADU 181 187.34598 -6.3459768 mafenide 151.5 124.89716 26.602844 magnesium bromide 165 165 -1.8758328E-12 magnesium carbonate 540 540 -4.8430593E-11 magnesium chloride 714 736.45697 -22.456953 magnesium fluoride 1263 1264.343 -1.3430698 magnesium iodide 637 613.19995 23.800022 magnesium nitrate 88.900002 88.900002 -1.1587531E-10 magnesium oxide 2852 2852 -4.5474735E-12 magnesium peroxide 223 223 -3.242917E-11 magnesium stearate 88.5 88.5 -5.7914917E-10 malathion 2.8499999 -9.9635315 12.813532 maleic acid 141 224.66682 -83.666832 maleic anhydride 52.799999 78.739174 -25.939175 maleic hydrazide 295 248.35297 46.647038 L-malic acid 131 140.25192 -9.2519178 malonamide 173.5 178.51813 -5.0181236 malondialdehyde 72 10.914783 61.085217 malonic acid 136 163.43752 -27.437521 N-a-Malonyl-D-alanine 139 171.70428 -32.704277 maltitol 145 173.80424 -28.804243 maltol 161.5 77.324493 84.175507 maltose 102.5 151.25578 -48.755787 mancozeb 198 198 2.8876457E-11 mandelic acid 119 91.44397 27.556032 manganese 1246 1246 -2.9558578E-12 manganese dioxide 535 535 -2.7966962E-11 manidipine 126.5 114.39285 12.10715 D-mannitol 167 126.56066 40.439339 mannitol hexanitrate 112 87.583878 24.416126 D-mannose 133 141.21483 -8.2148275 manool 50.5 35.020931 15.479068 maprotiline 93 47.196007 45.803993 Massoia lactone -95.199997 65.349678 -160.54968 matrine 78 102.70005 -24.700052 mazindol 198.5 174.32242 24.177586 MCPA 118.5 112.0868 6.4132009 MCPB 100 106.63881 -6.6388116 mebendazole 288.5 257.98788 30.512125 mechlorethamine -60 -37.989098 -22.010904 meclizine 220 134.42358 85.576408 mecloqualone 127 152.71159 -25.711599 mecloralurea 137.5 99.652451 37.847549 mecoprop 94.5 88.689964 5.8100386 medazepam 96 133.72058 -37.720585 medinoterb acetate 86.5 53.526527 32.973473 medrogestone 144 164.12457 -20.124577 medroxyprogesterone 222 198.06906 23.930946 medroxyprogesterone acetate 208 217.93216 -9.9321623 medrysone 156.5 203.57706 -47.077061 mefenacet 134.8 122.40342 12.396585 mefenpyr-diethyl 51 47.715374 3.284626 mefloquine hydrochloride 259.5 205.27611 54.223892 mefluidide 184 185.38652 -1.3865193 megestrol acetate 214 186.75665 27.243343 melatonin 117 197.31134 -80.311348 meldonium 87 52.809635 34.190365 Meldrum's Acid 94.5 76.348045 18.151953 meloxicam 254 220.7058 33.294209 melphalan 182.5 237.74118 -55.241188 memantine 258 245.05513 12.944876 MEMC 65 52.585533 12.414466 menadoxime 162.5 155.55217 6.947834 menazon 165 161.15491 3.8450999 menbutone 172.5 134.64647 37.853527 menogaril 250 304.47256 -54.472549 menthol 43 3.2210438 39.778957 l-menthone -6 -0.88891864 -5.1110816 methyl levulinate 35 -19.893639 54.893639 mepanipyrim 125.5 142.282 -16.781996 meparfynol 30.5 -24.030008 54.53001 mepartricin A 147 154.37662 -7.3766246 mepartricin B 156 167.05156 -11.051555 meperidine 187 71.149948 115.85005 mephenoxalone 144 159.32449 -15.324499 mephenytoin 136.5 172.81209 -36.31208 mephobarbital 176 182.1078 -6.1078014 mepindolol 96 110.67033 -14.670324 mepitiostane 99.5 169.8718 -70.371796 mepivacaine 150.5 118.91405 31.585949 meprobamate 105 78.95459 26.045408 mepronil 92.5 115.42601 -22.92601 meptazinol 129.75 127.63017 2.1198366 mercury -38.830002 -70.718987 31.888988 meroxapol 255 33 11.48481 21.51519 merphos 100 100 2.4081714E-10 mescaline 35.5 114.04485 -78.544853 mesitene lactone 51.5 41.386307 10.113693 mesitylene -44.700001 -26.006744 -18.693256 mestanolone 192.5 162.3531 30.146898 mesterolone 204 156.61734 47.382664 mestranol 150.5 151.67278 -1.1727786 metalaxyl 72 46.00713 25.992868 metaldehyde 246 32.203556 213.79645 metamitron 166.60001 160.70474 5.8952641 metazachlor 85 104.91669 -19.916698 metazocine 233.5 135.84747 97.652527 metconazole 111.5 86.152138 25.34786 methabenzthiazuron 120 149.53862 -29.538624 methacrylic acid 16 -5.7202702 21.72027 methadone hydrochloride 235 203.02245 31.977558 methallatal 160.5 161.82764 -1.3276376 methallenestril 139.5 122.46771 17.032288 methamidophos 46.099998 6.2095432 39.890457 methamphetamine 3 20.477222 -17.477222 methandriol 206 164.95648 41.043522 methane -182 -182 -5.1898041E-11 methanesulfonic acid 20 12.561305 7.438695 methanethiol -123 -97.516693 -25.483307 methanol -97.599998 -60.824028 -36.775974 methaqualone 120 147.01045 -27.010447 metharbital 155 141.40501 13.594979 methasulfocarb 138 143.69261 -5.6926079 methazolamide 213.5 203.82388 9.6761208 methazole 123.5 137.29593 -13.79593 methenamine 92 93.500549 -1.5005491 methetoin 210 152.22777 57.77224 methidathion 39.5 79.7911 -40.2911 methiocarb 119 70.391518 48.608482 L-methionine 281 228.99106 52.008934 methiquat chloride 223 223 -3.0435672E-09 methisazone 245 184.73296 60.267052 methomyl 78.5 52.88707 25.61293 methoprotryne 69 87.207245 -18.207241 methoxsalen 148 164.70509 -16.705101 2-methoxyaniline 6.1999998 42.022083 -35.822086 3-methoxyaniline -1 58.8438 -59.8438 4-methoxyaniline 57.5 58.8438 -1.3437991 methoxychlor 87 90.896507 -3.8965085 5-methoxy-N,N-diallyltryptam105.1 95.238708 9.86129 5-methoxy-diisopropyltryptam181 97.660797 83.339203 methoxyfenozide 204.5 213.84192 -9.3419189 methoxyflurane -35 -55.474319 20.474319 1-methoxyhexane -95 -66.095009 -28.904995 1-Methoxy-2-hydroxypropane -142 -48.501114 -93.498886 5-methoxy-alpha-methyltrypta217 222.03178 -5.0317888 1-methoxynaphthalene -10 53.749123 -63.749123 1-methoxy-4-nitrobenzene 9 50.99921 -41.99921 4-methoxyphenethanol 27 28.939398 -1.9393977 o-methoxyphenol 28 26.974396 1.025605 B-(p-Methoxyphenyl)-alanine 191 217.3112 -26.311207 p-methoxyphenylalanine 232 234.17343 -2.1734281 1-(p-methoxyphenyl)-2-propan-15 25.772501 -40.772503 methoxypromazine 46 106.43172 -60.431721 methsuximide 52.5 109.9597 -57.459705 methyclothiazide 225 220.78174 4.2182612 methyl acetate -98 -13.204753 -84.79525 methylal -105 -81.423279 -23.576723 methylamine -94 -46.170265 -47.829735 2-Methylaminoethylphosphonic291 271.72369 19.276297 p-methylaminophenol sulfate 260 216.43889 43.561108 2-methylaniline -23.700001 -4.3370218 -19.362978 3-methylaniline -31.299999 55.377331 -86.67733 4-methylaniline 44 55.377331 -11.377329 N-methylaniline -57 16.23473 -73.234734 methyl anthranilate 24 60.092319 -36.092319 N-Methylasparagine 242.5 286.14041 -43.640423 N-methylbenzamide 82 51.084599 30.915401 2-methylbenzeneethanol 2 8.5248547 -6.5248547 methylbenzethonium chloride 162 91.599602 70.400398 methyl benzoate -15 9.4320202 -24.43202 4-ethylbenzoic acid 112.5 145.62836 -33.128361 methyl bromide -93.699997 -89.87188 -3.8281221 2-methylbutane -160 -89.688675 -70.311325 2-methyl-2-butanol -12 -55.259171 43.259171 3-methyl-1-butanol -117 -59.671734 -57.328266 methyl butyrate -95 -68.146049 -26.853949 methyl caprate -18 -9.8087912 -8.1912088 methyl caproate -71 -46.859314 -24.140686 methyl caprylate -40 -27.283794 -12.716207 methyl cinnamate 37 41.525711 -4.5257096 methylcyclohexane -127 -59.31826 -67.68174 methylcyclopentane -143 -63.682056 -79.317947 S-Methylcysteine sulfoxide 173 211.7762 -38.776203 methyldymron 76 155.0815 -79.08149 methylene bisphenyl diisocya38 59.431274 -21.431273 methylene chloride -95.099998 -82.047318 -13.052686 4,4'-methylenediphenol 162.5 180.54259 -18.042582 1,1'-methylenedi(thiosemicar172 128.02429 43.975712 g-Methyleneglutamic acid 196 218.88998 -22.88999 g-Methyleneglutamine 177.5 204.47984 -26.979843 3-methylenenorleucine 171 253.72319 -82.723198 N-methylephedrine 87.5 43.880535 43.619465 methylergonovine 172 213.95331 -41.953312 methyl ether -142 -65.204758 -76.795242 methyl eugenol -4 -13.924299 9.9242992 methyl formate -100 -14.097929 -85.902069 N-methylglucamine 128.5 201.41234 -72.912338 N-methylglycine 210 189.97711 20.022886 2-methyl-2-heptanol -50.400002 -44.441284 -5.9587159 3-methyl-3-heptanol -83 -51.300148 -31.699852 6-methyl-2-heptanol -105 -27.678854 -77.321144 2-methyl-2-heptene -122 -72.639008 -49.360996 6-Methyl-5-hepten-2-one -67 -38.524403 -28.475597 2-methylhexane -118 -89.601875 -28.398127 3-methylhexane -119 -127.6207 8.6206951 methyl hexanoate -71 -46.859314 -24.140686 5-methyl-2-hexanone -74 -54.541409 -19.458591 1-Methylhistidine 246 217.93805 28.061951 1-Methyl-L-histidine 240 204.47682 35.523174 1-methyl hydantoin 156.5 132.99353 23.506468 5-methyl hydantoin 150 160.444 -10.444 methyl hydrazine -52.400002 -1.7349862 -50.665012 1-methylimidazole -60 26.580418 -86.580414 2-methylimidazole 142.5 26.580418 115.91959 4-methylimidazole 45.5 46.748344 -1.2483454 2-methylindole 58 77.465523 -19.465527 3-methylindole 95 83.510246 11.489752 5-methylindole 59.5 79.533508 -20.033508 7-methylindole 85 77.36898 7.631021 methyl iodide -66 -89.87188 23.871878 methyl isoamyl ketone -74 -54.541409 -19.458591 methyl isobutyl ketone -84 -65.206757 -18.793242 methyl isobutyrate -84.699997 -42.40971 -42.290291 methyl isocyanate -45 11.714738 -56.714737 methyl isopropyl ketone -92 -41.782944 -50.217056 3-methylisoquinoline 64 74.279922 -10.279921 methylisothiocyanate 36 -19.780582 55.780582 methyl laurate 5 5.4430556 -0.44305563 S-Methyl-L-cysteine 220 224.77284 -4.7728391 methyl linoleate -35 13.965908 -48.965908 methyl methacrylate -48 -46.152344 -1.8476568 N-Methyl-O-methylserine 204 166.00018 37.999813 methyl myristate 17 18.457649 -1.4576495 1-methylnaphthalene -22 40.842648 -62.842648 methyl nitrate -82.300003 -82.300003 -3.7857717E-11 methyl nitrite -16 33.06184 -49.06184 methyl N-methylanthranilate 19 50.290329 -31.290327 methyl octanoate -40 -27.283794 -12.716207 N-methylolacrylamide 74.5 45.49778 29.002222 methyl oleate -19.9 23.992304 -43.892303 methyl palmitate 27 29.273542 -2.2735422 methyl paraben 131 80.950813 50.049187 methyl parathion 35.5 32.048714 3.4512861 2-methylpentane -154 -102.46404 -51.535954 3-methylpentane -163 -146.45459 -16.545418 2-methyl-2,4-pentanediol -50 -16.816364 -33.183636 2-methyl-2-pentanol -108 -68.600334 -39.399662 3-methyl-3-pentanol -38 -50.680073 12.680072 4-methyl-2-pentanol -90 -50.680073 -39.319927 5-methyl-5-(3-phenanthryl)hy236.5 270.04553 -33.545525 methylphenidate 74.5 102.25624 -27.756239 3-methylphenol 11.8 48.992241 -37.192242 methyl phenoxyacetate 98.5 6.5610523 91.93895 methyl phenylacetate -51 10.775495 -61.775494 3-methyl-5-phenylhydantoin 162.5 143.81027 18.68972 methylprednisolone 232.5 228.57722 3.9227772 2-methylpropane -138 -144.92474 6.9247446 2-methyl-1-propanol -108 -51.428005 -56.571995 2-methyl-2-propanol 25.4 -59.578514 84.978516 2-methylpropene -140 -80.591606 -59.408394 methyl propionate -88 -45.657291 -42.342709 2-(2-Methylpropoxy)naphthale32.5 36.392773 -3.8927724 N,N'-bis(1-methylpropyl)-1,418 43.583206 -25.583204 2-methylpyridine -66.650002 8.9200115 -75.570007 4-methylpyridine 2.4000001 -0.44752085 2.8475208 N-methylpyrrole -57 5.1179404 -62.117939 N-methyl pyrrolidinone -24 19.272894 -43.272892 Methyl Red 181.5 187.36653 -5.8665328 2-methylresoricinol 117 76.538857 40.461147 methyl salicylate -7.5 58.345287 -65.845284 D-a-Methylserine 287 276.91638 10.083603 methyl stearate 39 37.957829 1.0421703 alpha-methylstyrene -24 -29.201609 5.2016091 4'-(methylsulfamoyl)sulfanil141 166.85268 -25.852674 methyl sulfide -98 -101.33163 3.3316326 N-methyltaurine 241.5 246.58241 -5.0824199 methyl tert-butyl ether -109 -55.259171 -53.740829 17-methyltestosterone 163 146.25621 16.743793 2-methyltetrahydrofuran -136 -50.087486 -85.912514 methyl thiocyanate -5 -19.780582 14.780582 5-Methylthionorvaline 224 234.29007 -10.290064 methyltriacetoxysilane 40.5 1.1684893 39.331512 methyltrichlorosilane -77 -89.87188 12.871878 N-methyltryptamine 88 129.50024 -41.500244 N-Methyltryptophan 297 286.2962 10.703783 methyl D-tyrosinate 137 116.52635 20.473652 a-methyl-m-tyrosine 296.5 365.21555 -68.715553 N-Methyltyrosine 290 283.22778 6.772212 O-Methyltyrosine 191 217.3112 -26.311207 methyprylon 75.5 72.514534 2.9854648 methysergide 195 207.36252 -12.362515 metipranolol 106 95.318558 10.681445 metizoline 156.5 152.42485 4.0751452 metobenzuron 102 131.58966 -29.589668 metobromuron 95.75 85.660927 10.089073 metochalcone 97 135.29585 -38.29586 metoclopramide 147 128.36609 18.633917 metofenazate 104.5 105.48005 -0.98005009 metofoline 110.5 115.31832 -4.8183236 metolachlor -62.099998 22.753351 -84.853348 metolazone 256 212.37654 43.623455 metolcarb 74.5 59.174583 15.325418 metominostrobin 88 97.349487 -9.3494854 metopimazine 170.5 185.37317 -14.873175 metopon 244 190.70634 53.293652 metosulam 211 201.06627 9.9337263 metoxuron 126.5 127.9419 -1.4419018 metralindole 164.5 170.35516 -5.8551617 metribuzin 126 106.83207 19.167933 metronidazole 160.5 130.31116 30.188847 metsulfovax 141 130.40254 10.59745 metsulfuron-methyl 158 187.99042 -29.990423 meturedepa 120 107.20721 12.792784 metyrapone 50.5 95.481064 -44.981068 mevastatin 152 136.06981 15.930192 mevinphos 21 19.539177 1.4608225 mexacarbate 85 106.54375 -21.543745 mexazolam 173.5 175.64641 -2.1464071 MGK Repellent 11 -80 -63.712345 -16.287655 micronomicin 260 219.38768 40.612316 midazolam 159 192.32321 -33.323215 midecamycin A1 155.5 126.07607 29.423937 milbemectin A3 213.5 251.66884 -38.168839 miloxacin 264 264.32898 -0.32898805 miltefosine 233 258.51727 -25.517269 mimosine 225 200.49643 24.503574 minaline 206 153.9931 52.006893 minaprine 122 114.82922 7.1707854 minoxidil 248 182.30928 65.69072 miokamycin 220 150.71436 69.285637 miroprofen 245 165.37117 79.62883 mirtazepine 115 143.67325 -28.673256 mitolactol 187 187 -1.0092549E-10 mitotane 77 77.145309 -0.14530624 mitoxantrone 204 185.78467 18.21533 mofezolac 147.5 175.89888 -28.398872 molindone 180.5 129.50778 50.992218 molybdenum trioxide 795 795 -3.4333425E-11 mometasone furoate 219 235.22723 -16.22724 monalide 87.5 57.658302 29.841696 monocrotophos 54.5 50.301094 4.1989069 monolinuron 81.5 68.364136 13.135868 monopotassium phosphate 252.60001 233.80443 18.795565 monosodium glutamate 232 232 -9.2904884E-10 monuron 171 124.1991 46.800907 moperone 118.75 86.867958 31.882046 mopidamol 157.5 118.76878 38.731228 moquizone 136 147.46739 -11.467384 moracizine 156.5 160.1292 -3.6291924 morantel 240 102.74255 137.25746 morazone 149.5 134.37987 15.120129 morclofone 91.5 86.768494 4.7315097 morin 287 334.05289 -47.052895 morindin 170 220.58472 -50.584721 morphazinamide 119 132.65872 -13.658728 morphenol 145 186.435 -41.434998 morphine 197 203.43462 -6.4346137 morphine hydrochloride 200 276.5896 -76.589607 morphine methylbromide 265.5 191.62149 73.878517 morpholine -4.9000001 -8.2917929 3.3917925 morpholine salicylate 110.5 112.73717 -2.2371743 7-morpholinomethyltheophylli177 161.2338 15.766208 morphothebaine 272.5 209.88374 62.616257 morquizone 136 147.46739 -11.467384 motretinide 179.5 179.42786 0.072143175 moveltipril 114.5 171.1181 -56.618103 moxalactam 119.5 117.99184 1.5081635 moxaverine 78.5 122.0903 -43.590305 moxestrol 280 221.99831 58.001698 moxisylyte 144.5 70.020058 74.479942 moxonidine 218 211.54341 6.4565864 MPTP 39 62.547836 -23.547836 MSMA 161 118.69396 42.306038 mucochloric acid 127 117.97054 9.0294657 mucochloric anhydride 142 184.86963 -42.869621 muconic acid 301 249.78383 51.216167 mupirocin 77.5 51.049549 26.450449 muramic acid 120 151.43375 -31.433743 murexine 220 197.88974 22.11026 muscalure 0 11.788121 -11.788121 muscazone 190 209.4624 -19.4624 muscimol 184.5 103.95978 80.540222 muscone -15 10.05293 -25.052931 mustard gas 13.5 -88.080345 101.58035 muzolimine 128 114.20407 13.79593 Myacide SP 59.5 53.714188 5.7858129 mycarose 110.5 84.621597 25.878403 myclobutanil 65 93.508926 -28.508924 mycobacidin 139.5 138.49052 1.0094784 mycophenolic acid 141 154.1889 -13.188911 myrcene -10 -53.770752 43.770752 myrecetin 357 353.18219 3.8178077 myricetin 357 353.18219 3.8178077 myristalkonium chloride 60.5 62.307461 -1.8074615 myristamide DEA 42 55.239712 -13.239713 myristamide MEA 88 67.051682 20.94832 myristamine oxide 41 81.578903 -40.578903 myristic acid 53.900002 67.563553 -13.663549 myristicin -20 11.466866 -31.466866 myristyl alcohol 39.5 15.636563 23.863436 myrophine 41 203.43462 -162.43462 mytatrienediol 180 108.91799 71.082008 myxin 125 203.72667 -78.726677 NAA 135 135.237 -0.2369947 nabilone 159.5 134.40619 25.093809 nabumetone 80 87.861145 -7.861146 nadifloxacin 246 279.52417 -33.524178 nadolol 129 178.31168 -49.311684 nalbuphine 230.5 223.93752 6.5624857 nalidixic acid 229.5 242.79285 -13.292845 nalorphine 208.5 182.62007 25.879932 naloxone 184 197.26822 -13.268211 naltrexone 169 226.04492 -57.044914 nandrolone decanoate 33.5 95.574501 -62.074501 nandrolone phenpropionate 95.5 130.17915 -34.679153 naphthalene 80.199997 34.790245 45.409756 naphthaleneacetamide 183 170.64392 12.356081 1-naphthaleneacetic acid 135 135.237 -0.2369947 2-naphthaleneacetic acid 142 138.32057 3.6794283 1-naphthalen-2-ylethanol 75 76.804672 -1.8046758 naphthalic anhydride 272 189.4142 82.585793 1-naphthol 95.5 86.343033 9.1569681 2-naphthol 123 114.69986 8.3001375 2-naphthoxyacetic acid 156 120.73856 35.26144 1-naphthylamine 49.200001 83.570961 -34.370964 2-naphthylamine 112 94.826591 17.173409 1-Naphthylmethanol 60 77.674194 -17.674194 beta-naphthyl methyl ether 73.5 59.36203 14.137969 naproanilide 128 138.20683 -10.20684 napropamide 75 88.777657 -13.777657 naproxen 153 138.33937 14.660631 naptalam 185 201.60684 -16.606836 naphthoquinone 126 112.88459 13.115407 (2-napthyloxy)acetic acid 156 126.99387 29.006126 1-napthyl salicylate 156 100.8164 55.183605 2-napthyl salicylate 95.5 110.28374 -14.783741 narceine 138 169.35582 -31.35582 narcobarbital 115 153.10205 -38.102043 naringenin 251 262.74005 -11.740037 Natural Brown 1 330 315.10443 14.895582 N-Dihydrojasmonoylisoleucine140.5 118.18339 22.316614 2,6-dimethyl-4-heptylphenol -5 53.434357 -58.434357 nealbarbital 156 98.870461 57.129536 neburon 102.5 122.45271 -19.952709 necrosulfonamide 202 214.03696 -12.036957 nefazodone 83.5 102.10579 -18.605789 neoglucobrassicin 175 178.04245 -3.0424466 neon -248.59 -248.59 -2.245315E-12 neopentyl alcohol 52.5 -55.259171 107.75917 nerol -15 3.8982208 -18.89822 netobimin 215 215 3.6393999E-10 nialamide 152.5 171.58244 -19.082445 niaprazine 131 168.33124 -37.331238 nicardipine 137 100.37977 36.620235 nicergoline 137 190.70384 -53.703835 nickel 1455 1455 -2.7284841E-12 niclosamide 230 193.49611 36.503887 nicomorphine 178.25 148.16824 30.081758 nicosulfuron 172.5 157.77081 14.729188 nicotianamine 240 244.98091 -4.9809127 nicotianine 242 249.50569 -7.5056911 nicotinamide 130 161.15201 -31.152014 nicotine -79 55.365517 -134.36552 nicotinic acid [niacin] 236.60001 165.79012 70.809875 nidroxyzone 215 208.94254 6.0574622 nifedipine 173 116.68396 56.31604 nifenazone 252.5 204.43195 48.068054 nifuradene 262 261.01141 0.98859847 nifuratel 182 202.25963 -20.259624 nifurfoline 206 170.30084 35.699162 nifuroxazide 298 292.95673 5.0432792 nifuroxime 160 178.91518 -18.915176 nifurpirinol 170.5 201.12645 -30.62645 nifurtimox 181 196.14447 -15.144467 nifurzide 235.5 235.5 4.1345061E-10 nikethamide 25 70.114296 -45.1143 nilutamide 149 168.66705 -19.667059 nimetazepam 157 170.66463 -13.664623 nimodipine 125 85.660469 39.339531 nimorazole 110.5 105.43332 5.0666771 nipecotic acid 261 247.51111 13.488891 niridazole 261 229.42548 31.574524 nithiazide 228 208.79137 19.208633 nitracrine 134.5 178.76674 -44.266731 nitralin 150 107.80215 42.197845 nitramine 131 171.2234 -40.223408 nitrapyrin 63 56.908176 6.0918236 nitrazepam 225 220.65958 4.3404279 nitrefazole 186 168.85678 17.143225 nitrendipine 158 95.604012 62.395988 nitric acid -42 63.86602 -105.86602 nitric oxide -164 -164 -8.2991392E-12 2-nitroaniline 71.5 109.87754 -38.377537 3-nitroaniline 114 102.45944 11.54056 4-nitroaniline 148 102.45944 45.540558 nitrobenzene 5.5 29.392523 -23.892523 2-nitrobenzoic acid 297.5 185.49593 112.00407 3-nitrobenzoic acid 140.5 176.27083 -35.770836 4-nitrobenzoic acid 242 176.27083 65.729164 2-nitrobenzonitrile 108 126.07259 -18.072586 1-nitrobutane -81.300003 20.798681 -102.09868 nitrodan 267.5 244.45807 23.041925 nitroethane -89.5 -89.5 -3.0269121E-12 nitrofen 70.5 83.225494 -12.725496 nitrofurantoin 263 276.28149 -13.281485 nitrofurazone 238 238.04713 -0.047137175 nitrogen -210.00999 -210.00999 -4.8629545E-11 nitroglycerine 13.5 38.191891 -24.691891 nitromethane -28.5 33.06184 -61.56184 nitromide 183 156.95866 26.041338 2-nitrophenol 44.5 105.41456 -60.914555 3-nitrophenol 96.800003 95.431145 1.3688587 4-nitrophenol 113.8 95.431145 18.368858 2-nitro-p-phenylenediamine 138.5 176.03331 -37.533306 1-nitropropane -108 -108 -2.9345415E-11 2-nitropropane -93 -93 -2.7085889E-11 5'-nitro-2'-propoxyacetanild103 129.91876 -26.918764 trans-beta-nitrostyrene 56.5 108.66713 -52.16713 p-nitrosulfathiazole 260 260 1.2289547E-10 nitrothal isopropyl 65 102.36478 -37.36478 2-nitrotoluene -9.3000002 9.4562454 -18.756247 nitrous oxide -90.860001 -90.860001 -2.9473313E-11 nitroxoline 180 170.81898 9.1810169 nizatidine 131 139.60793 -8.6079273 nizofenone 75.5 104.86015 -29.360146 NMT 150 204.37982 -54.379818 nogalamycin 195.5 206.00412 -10.504116 nomifensine 180 109.02937 70.970634 nonacosane 64 58.082478 5.9175239 nonanal -18 -4.0570097 -13.94299 n-nonane -53 -68.04232 15.042317 1-nonanol -5 -22.966429 17.966429 nonoxynol-10 5 28.04414 -23.04414 nonoxynol-11 7 28.317635 -21.317635 nonoxynol-12 11 28.58909 -17.58909 nonoxynol-13 14 28.858505 -14.858505 nonoxynol-15 21 29.391218 -8.3912182 nonoxynol-20 32 30.687307 1.3126931 nonoxynol-40 47 35.361774 11.638226 nonoxynol-50 49 37.393074 11.606926 nonoxynol-8 0 27.491032 -27.491032 nonoxynol-9 0 27.768606 -27.768606 nonoxynol-30octyl 41 33.126518 7.8734818 nonyl 4-aminobenzoate 69 41.185585 27.814415 2-nonylphenol -8 48.362503 -56.362503 4-nonylphenol 44 76.719337 -32.719334 4-nonylphenol 44 76.719337 -32.719334 norbornane 87.5 47.435894 40.064106 norcamphor 88 78.988556 9.0114431 nordazepam 216.5 217.46654 -0.96654445 norethandrolone 140.5 153.35246 -12.852466 norethindrone acetate 161.5 189.03407 -27.534075 norethisterone 203.5 173.15387 30.346128 norethynodrel 169.5 166.91403 2.5859673 norfloxacin 227.5 237.53387 -10.033868 norflurazon 177 167.13873 9.8612633 norgestimate 216 194.57999 21.420008 norgestrel 206 170.36534 35.634663 norgestrienone 169 165.3882 3.6118023 L-norleucine 298.5 249.79457 48.705425 norlevorphanol 271 261.57993 9.4200754 normorphine 273 289.99857 -16.998569 norspermidine -14 4.9856806 -18.98568 noruron 171.5 153.75713 17.74288 L-norvaline 307 242.97055 64.029449 noscapine 176 175.33994 0.66007143 novaluron 177.5 170.67032 6.8296881 novembichin 78.5 87.624001 -9.1239977 novonal 75.5 -0.46138683 75.961388 n-pentyl 4-aminobenzoate 52 44.19899 7.8010092 nuarimol 124.5 147.67473 -23.174736 obidoxime chloride 235.5 223.80478 11.695229 ochratoxin A 169 178.92416 -9.92416 ochratoxin B 221 175.0088 45.991192 alpha-ocimene 50 8.7305288 41.26947 cis-beta-ocimene 50 21.828703 28.171297 trans-ß-ocimene 50 21.828703 28.171297 octabenzone 48.5 52.234436 -3.7344351 octachloro-dibenzo-p-dioxin 331 315.31177 15.688218 octachlorodipropyl ether -50 -49.990376 -0.0096262097 octachloronaphthalene 191 255.97816 -64.978165 n-octacosanol 83.400002 54.637379 28.762623 octadecane 29 13.557233 15.442767 octafluorocyclobutane -41.400002 -97.048744 55.648743 octamethylcyclotetrasiloxane17.5 -15.93393 33.433929 octamoxin 79 13.623755 65.376244 octanal -23 -13.49826 -9.5017405 n-octane -57 -79.899124 22.899126 octanoic acid 16.299999 49.326012 -33.026012 1-octanol -15.5 -32.370831 16.870832 2-octanol -38.599998 -30.404572 -8.1954288 3-octanol -45 -37.263435 -7.7365642 4-octanol -40.700001 -60.884731 20.184731 2-octanone -16 -47.612354 31.612354 3-octanone -23 -33.67947 10.67947 1-octene -102 -75.724258 -26.275742 octoxynol-10 7 25.156422 -18.156422 octoxynol-13 15 24.661587 -9.6615877 octoxynol-16 24 24.148397 -0.14839756 octoxynol-40 47 19.382063 27.617937 octoxynol-5 0 25.940353 -25.940353 octoxynol-7 6 25.6329 -19.6329 octoxynol-9 46 25.317287 20.682713 octyl acetate -38 -61.426228 23.426229 N-octyl bicycloheptene dicar-20 95.879944 -115.87994 octyl methoxycinnamate -68 5.8673906 -73.867393 octyl phenyl ether 8 -19.856058 27.856058 2-(octylthio)ethanol 0 -31.222807 31.222807 1-octyne -79.300003 -41.848827 -37.451172 2-octyne -61.599998 -47.634315 -13.965685 3-octyne -104 -53.419804 -50.580196 4-octyne -101 -75.96772 -25.03228 oenanthotoxin 87 70.97226 16.027739 ofloxacin 253 234.96042 18.039577 ofurace 145.5 106.13029 39.369713 Oil Yellow DE 97.5 84.763031 12.736972 olanzapine 195 240.00705 -45.007053 oleamide 68 103.20618 -35.206184 oleamine 18 53.452709 -35.452709 oleic acid 13.4 40.88163 -27.48163 oleoylethanolamide 59.5 66.156631 -6.6566305 oleth-20 32 35.821167 -3.8211684 oleuropein 88 156.32359 -68.323601 oleyl alcohol 6.5 20.142641 -13.642641 olivomycin A 162 149.24394 12.756052 omeprazole 156 175.13023 -19.130228 omethoate -28 -1.9959515 -26.004049 omtriptolide sodium 110 114.13184 -4.1318345 ondansetron 231.5 178.39836 53.101635 opipramol 100.5 111.07295 -10.572949 orbencarb 9 62.864468 -53.864468 orlistat 43 75.686462 -32.686466 ornidazole 77.5 140.30063 -62.800625 ornithine 140 227.67906 -87.679062 orthoperiodic acid 128.5 114.27696 14.223039 oryzalin 141.5 112.21245 29.287552 osalmid 179 199.30545 -20.305445 osthol 83.5 113.37486 -29.874861 ouabain 200 238.25179 -38.251789 oxabetrinil 77.699997 100.7404 -23.040405 oxabolone 189 190.62627 -1.6262625 oxacillin 188 202.5023 -14.502299 oxadiargyl 131 119.51428 11.485719 oxadiazon 90 109.54449 -19.544498 oxadixyl 104.5 88.16037 16.33963 oxaflumazine 137 103.30328 33.69672 oxalic acid 190 177.96977 12.03022 B-N-oxalyl-a,B-diaminopropio206 187.59305 18.406952 oxamic acid 210 210 -4.0557779E-11 oxamyl 101 114.95657 -13.956563 oxanamide 90.5 27.786995 62.713005 oxandrolone 236.5 209.71609 26.783907 oxapropanium iodide 159 190.84666 -31.846659 oxazepam 205.5 236.97502 -31.475021 oxaziclomefone 150 95.948814 54.051189 oxazolam 187 170.85927 16.140732 oxazole -85 16.464602 -101.4646 1,3-oxazolidine-2,4-dione 77.5 124.95787 -47.45787 2-oxazolidone 87 64.369446 22.630554 2(3H)-oxazolone 109 85.653557 23.346447 oxcarbazepine 215.5 199.94432 15.55568 oxetane -97 -71.582359 -25.417641 oxibendazole 230.2 269.51984 -39.319832 oxindole 128 154.51895 -26.518944 B-3-oxindolylalanine 251 254.55833 -3.5583286 oxiracetam 166.5 191.39079 -24.890795 oxirane -111.3 -74.556343 -36.743652 oxolinic acid 315 242.49359 72.506409 oxprenolol 79 56.299252 22.700748 oxprenolol 2.0999999 41.40519 -39.305191 oxybenzone 66.5 96.528191 -30.028189 2,2-oxybis-ethanol dibenzoat33.5 31.722496 1.7775047 oxybutynin chloride 129.5 119.0458 10.454203 oxycarboxin 129 124.26145 4.7385502 oxycodone 219 196.68077 22.319233 oxydemeton methyl -20 -39.837498 19.8375 oxyfluorfen 74.5 70.459457 4.0405393 oxygen -218.78999 -218.78999 -2.427214E-11 oxymesterone 170 172.19884 -2.1988328 oxymetazoline 182 118.64802 63.351982 oxymetholone 179 196.59932 -17.599318 oxymorphone 248.5 219.21434 29.28566 oxypurinol 300 310.51477 -10.514772 oxytetracycline 184.5 179.75163 4.748374 oxythioquinox 170 170.57837 -0.57837427 ozone -192 -192 -2.3817393E-11 paclobutrazol 165.5 85.471321 80.028679 pafuramidine 193 209.62933 -16.629337 palifosfamide 106.5 56.07159 50.42841 palmitamide MEA 98.5 72.301201 26.198803 palmitamine 115 56.356716 58.643284 palmitic acid 61.799999 70.475014 -8.6750116 palmitoleic acid -0.1 40.662743 -40.762741 panthenol 66 92.098122 -26.098125 pantoprazole 139.5 162.37735 -22.877352 pantothenic acid 183.83 151.30124 32.528767 papaverine 147 140.06068 6.9393201 paraldehyde 12 7.3146625 4.6853375 paraoxon 96 102.02968 -6.0296807 paraquat 300 274.00507 25.994921 parathion 6.0999999 2.4644003 3.6355999 parbendazole 226 234.82745 -8.8274565 parethoxycaine 173 47.896107 125.10389 pargyline 96.5 34.725433 61.774567 parsalmide 84 132.73134 -48.731342 parvaquone 135.5 170.89494 -35.394939 pasiniazide 143 223.61127 -80.611259 patchouli alcohol 47 56.736454 -9.736455 pazinaclone 238.5 266.55579 -28.055794 pazufloxacin 270 273.30151 -3.3015218 PCNB 144 134.42668 9.5733147 pefloxacin 271 258.58029 12.419712 PEG-150 61.5 83.701836 -22.201838 PEG-20 45 -17.653934 62.653934 PEG-75 55 29.433935 25.566065 PEG-15 cocamine -11 29.885349 -40.885349 PEG-2 cocamine -1 27.352106 -28.352106 PEG-5 cocamine -9 34.318233 -43.318233 PEG-4 dilaurate 10 6.8485599 3.1514399 PEG-8 dilaurate 18 17.994566 0.0054334924 PEG-12 distearate 40 70.754021 -30.754017 PEG-150 distearate 55 54.990242 0.0097568296 PEG-8 distearate 37.5 59.888672 -22.38867 PEG-30 glyceryl cocoate 27 35.260075 -8.2600727 PEG-20 glyceryl stearate 31 52.129482 -21.12948 PEG-12 laurate 23 12.729591 10.270409 PEG-4 laurate 5 8.2696228 -3.2696223 PEG-8 laurate 5.5 10.515924 -5.015923 PEG-10 stearamine 18 47.34626 -29.346262 PEG-2 stearamine 50 51.766075 -1.7660755 PEG-5 stearamine 35 50.665909 -15.665908 PEG-50 stearamine 35 18.953487 16.046513 PEG-100 stearate 57 55.525269 1.4747331 PEG-12 stearate 32 34.945805 -2.9458036 PEG-150 stearate 56 60.181679 -4.1816807 PEG-2 stearate 40 31.607847 8.3921537 PEG-20 stearate 40 37.469322 2.5306787 PEG-32 stearate 47 41.00985 5.9901485 PEG-4 stearate 36 32.291756 3.7082455 PEG-40 stearate 50 43.207039 6.7929597 PEG-5 stearate 31 32.63065 -1.630649 PEG-6 stearate 29 32.967503 -3.967504 PEG-75 stearate 54 51.284977 2.7150223 PEG-8 stearate 32 33.635094 -1.6350955 pelargonic acid 12.3 53.21804 -40.918041 pellartine 102 70.68235 31.31765 pemirolast 310.5 240.16696 70.333031 pemoline 256.5 198.24222 58.257778 penamecillin 107 129.87717 -22.877159 penconazole 60 68.85022 -8.8502169 pencycuron 129.5 152.44217 -22.942173 pendimethalin 56 98.556931 -42.556931 penethamate hydroiodide 178.5 151.81189 26.688112 penfluridol 106 97.473732 8.5262709 d-penicillamine 198.5 223.40526 -24.905254 penicillic acid 83.5 87.488747 -3.988744 penicillin G benethamine 146.5 131.60928 14.890713 penicillin G benzathine 123.5 87.451935 36.048065 penicillin G benzhydrylamine159 222.07492 -63.074917 pentaborane -46.799999 -136.88213 90.08213 pentacene 257 240.73044 16.269558 pentachlorobenzene 86 135.1411 -49.141106 pentachlorobenzoic acid 209.3 129.14937 80.150627 pentachloroethane -29 -56.32917 27.329168 pentachlorophenol 174 152.8185 21.181501 pentadecalactone 32 20.480185 11.519815 pentadecane 9.8999996 -8.6847839 18.584784 pentaerythritol chloral 53 147.47821 -94.47821 pentaerythritol tetranitrate141.3 141.3 1.9653612E-10 pentafluoroethane -103 -111.10647 8.1064711 2,4,6,8,10-pentamethylcyclop-108 15.135736 -123.13573 1,5-pentanediol -18 -8.7758741 -9.2241259 n-pentane -130 -118.5469 -11.453103 3-pentanethiol -111 -81.548531 -29.451471 pentanochlor (solan) 85.5 79.045975 6.4540281 pentanoic acid -34 36.799324 -70.799324 1-pentanol -78.900002 -63.661385 -15.238615 2-pentanol -73 -65.61821 -7.3817868 3-pentanol -69 -47.11903 -21.88097 2-pentanone -76.699997 -79.655479 2.9554765 3-pentanone -39 -33.664074 -5.335927 pentasodium tripolyphosphate622 622 -2.9331204E-11 pentazocine 146.3 127.23035 19.069647 1-pentene -138 -109.46475 -28.535246 2-pentene -136 -68.093575 -67.906425 pentifylline 82.5 137.86249 -55.362484 pentobarbital 129.5 123.03008 6.4699159 pentostatin 222.5 220.827 1.673 pentoxazone 104 110.24305 -6.2430515 pentyl butyrate -73.199997 -90.43943 17.239429 pentylenetetrazole 58.5 99.83889 -41.338894 pentyl propanoate -73.099998 -64.0495 -9.050499 1-pentyne -90 -72.4188 -17.581198 pent-2-yne -109 -53.919621 -55.080379 perazine 52 127.11974 -75.119743 perflubutane -128 -101.81937 -26.180628 perfluidone 143 113.50272 29.497276 perfluorobutanesulfonic acid80 22.75156 57.24844 perfluoroheptane -78 -58.976875 -19.023127 perfluorohexane -90 -72.901489 -17.098509 perfluoro(2-methyl-3-pentano-108 -76.287926 -31.712072 perfluorononanoic acid 60.5 83.030792 -22.53079 perfluorooctanoic acid 54.299999 43.904247 10.395753 perfosfamide 107.5 102.57437 4.9256315 pergolide 207.5 166.68471 40.815296 pericyazine 116.5 187.65456 -71.154556 perimetazine 137.5 139.01004 -1.5100386 perisoxal 107.5 118.77078 -11.270783 perlapine 137 157.28825 -20.28825 permethrin 34 40.383553 -6.3835516 perphenazine 97 128.31749 -31.317495 phanquinone 295 211.10469 83.895317 phenacemide 214 138.93452 75.065475 phenacetin 134.5 120.05982 14.44018 phenacridane chloride 185 162.77388 22.22612 phenacylamine 20 53.19479 -33.19479 phenadoxone 75.5 81.347961 -5.8479586 phenallymal 156.75 181.89786 -25.147865 phenamet 94 90.277657 3.7223427 phenamiphos 49 88.062195 -39.062195 phenanthrene 100 101.99779 -1.9977868 phenazocine 181.5 144.91953 36.580479 phenazopyridine hydrochlorid154 180.96049 -26.960491 phencyclidine 46.25 59.865749 -13.61575 phenesterine 90 89.430809 0.56918812 phenetharbital 178 143.77296 34.227039 phenethyl acetate -31.1 -3.9912546 -27.108746 phenethyl alcohol -27 2.3841023 -29.384102 phenethyl phenylacetate 26.5 16.276245 10.223754 pheneturide 162 138.89381 23.106192 phenformin 176.5 190.54224 -14.042233 phenindione 150 136.84207 13.157934 phenisopham 109.5 123.26162 -13.761618 phenmedipham 143.5 158.67749 -15.177486 phenobarbital 176 218.31992 -42.319912 phenobenzuron 119 128.75156 -9.7515621 phenocoll 100.5 123.97087 -23.470869 phenoctide 113 92.374794 20.625204 phenol 40.900002 39.320389 1.5796131 phenolphthalein 262.5 248.01595 14.484055 phenomorphan 244 195.09721 48.902782 phenopyrazone 233.5 158.05519 75.444809 phenothiazine 185 78.078598 106.9214 phenothiol 41.5 36.550823 4.9491777 phenoxyethanol 14 3.1072304 10.89277 phenprobamate 102.5 78.957787 23.542215 phenprocoumon 179.5 152.88731 26.612688 phensuximide 72 110.7992 -38.799202 phenthoate 17.5 26.907156 -9.407155 phentolamine 174.5 212.62775 -38.127754 phenylacetaldehyde -10 26.279419 -36.279419 phenyl acetate -30 -0.094517909 -29.905481 phenylacetic acid 76.5 89.103691 -12.603689 phenylacetone -15 -0.067993097 -14.932007 phenyl acetylsalicylate 97 44.157421 52.842579 D-phenylalanine 285 229.7157 55.284298 L-phenylalanine 284 229.7157 54.284298 phenyl aminosalicylate 153 132.61334 20.386652 phenylboronic acid 217.5 217.5 -9.2995833E-11 phenylbutazone 105 91.833977 13.166025 m-phenylenebis(methylamine) 14 72.968201 -58.968204 p-phenylenediamine 146 129.43781 16.562199 L-a-phenylglycine 255 229.12488 25.87512 N-phenylglycine 126.5 124.33291 2.1670926 phenylglyoxal 77.5 63.939754 13.560246 5-phenyl-1H-pyrazole 79 102.62253 -23.622526 phenylmercuric acetate 149 132.35165 16.648344 phenylmethylbarbituric acid 226 232.48819 -6.488193 o-phenylphenol 56.5 94.012825 -37.512825 3-phenylpropionitrile -2 -4.9085293 2.9085293 phenylpropyl ether -27 -42.605946 15.605946 3-phenylpyridazine 96 91.544914 4.4550896 3-phenylpyridine 164 70.888283 93.111717 phenyl salicylate 42 66.927727 -24.927729 phenyl sulfide -25.9 0.94571269 -26.845713 phenyramidol 83.5 99.699883 -16.199883 phenytoin 296.5 244.11636 52.383636 phethenylate sodium 256.5 230.64539 25.854612 phlorizin 110 101.29498 8.7050228 phorate -15 -57.617683 42.617683 phorbol 250.5 205.47012 45.029881 phosalone 48 39.472454 8.527545 phosfolan 41 64.165344 -23.165346 phosgene -118 -118 -4.7407411E-11 phosmet 72.5 117.87836 -45.378365 phosphamidon -45 41.576916 -86.576912 2-phosphohomoserine 178 182.47774 -4.4777389 phosphonoacetic acid 144 215.77872 -71.778717 phosphoric acid 42 54.642715 -12.642716 phosphorous acid 73.599998 17.384258 56.21574 phosphorus pentachloride 166.8 166.8 -9.6633812E-13 phosphorus pentasulfide 288 288 -5.2295945E-12 phosphorus pentoxide 340 301.8656 38.134415 phosphorus sesquioxide 172.5 172.5 -1.0572876E-11 phosphorus trichloride -93.599998 -70.718987 -22.88101 phosphorus trioxide 23.799999 152.83176 -129.03175 phosphoryl bromide 56 -33.460533 89.460533 phosphoryl chloride 1.25 -33.460533 34.710533 phoxim 6 4.7659473 1.2340527 phthalic anhydride 132.5 133.85414 -1.3541369 phthalide 73 60.924576 12.075422 phthalimide 235 179.41879 55.581203 phthalylsulfacetamide 196 246.95503 -50.955036 phthalylsulfathiazole 275 262.0556 12.944384 physodic acid 205 171.84937 33.150631 picene 366.5 217.70277 148.79723 picloxydine 274 294.42358 -20.423594 picolinic acid 140.5 154.839 -14.339 picric acid 122 174.31261 -52.312607 picrotin 249 231.06984 17.930157 pilocarpine 34 88.523567 -54.523571 pimozide 216 156.04865 59.951359 pinazepam 141 174.34479 -33.344788 pindolol 172 108.64935 63.350647 pindone 109.5 131.83849 -22.33849 alpha-pinene -64 26.672077 -90.672081 beta-pinene -61.5 17.26342 -78.76342 pinnatanine 165 176.63583 -11.635835 pioglitazone 183.5 126.71284 56.787163 pipamazine 139 149.89304 -10.893034 pipamperone 125.25 135.18544 -9.9354334 pipebuzone 129 133.6954 -4.6953988 pipecolic acid 260 175.59203 84.407974 pipemidic acid 254 229.82129 24.178707 piperacetazine 105 149.98085 -44.980858 piperazine 106 64.951408 41.048592 piperidazine-3-carboxylic ac154 255.55641 -101.55642 piperidine -13 8.9883146 -21.988314 piperidione 104.5 78.964264 25.535736 piperidylthiambutene 188.5 98.481178 90.018822 piperine 130 118.22752 11.772481 piperitone -20 15.438919 -35.438919 piperylone 162.5 151.65228 10.847723 pipobroman 106.5 71.702301 34.797699 piposulfan 176 162.08083 13.919181 piprozolin 86.5 87.222214 -0.7222172 pirarubicin 190 179.16977 10.830226 pirimicarb 90.5 138.09612 -47.596111 pirimiphos ethyl 15 31.321222 -16.321222 pirimiphos methyl 15 37.309109 -22.309111 piritramide 149.5 200.66888 -51.168888 piromidic acid 315 257.17517 57.824821 piroxicam 199 216.64926 -17.649254 pizotyline 262 137.96034 124.03967 plicamycin 181.5 171.88829 9.6117067 plumbagin 78.5 126.08116 -47.581165 podocarpic acid 193.5 184.98732 8.5126829 podophyllinic acid 166 120.15134 45.84866 podophyllotoxin 183 208.4574 -25.457403 poloxamer 108 48 68.163841 -20.163845 poloxamer 185 30 28.598827 1.4011722 poloxamer 215 34 35.546768 -1.5467677 poloxamer 217 48 47.534496 0.4655045 poloxamer 234 34 28.906542 5.0934582 poloxamer 235 40 39.468792 0.53120685 poloxamer 237 49 51.980515 -2.9805155 poloxamer 238 54 54.305809 -0.30580974 poloxamer 284 37 40.277515 -3.2775145 poloxamer 288 55 48.907204 6.0927944 poloxamer 334 37.5 45.959885 -8.4598837 poloxamer 335 42 48.387615 -6.3876152 poloxamer 338 57 43.990688 13.009311 poloxamer 403 31 18.759809 12.24019 poloxamer 407 30 45.515514 -15.515513 poloxamine 707 49 50.707134 -1.7071353 polyethylene terephthalate (260 259.75064 0.24934915 polysorbate 65 31 24.494932 6.5050678 polythiazide 202.5 198.66827 3.831727 potassium bromide 730 723.76398 6.236012 potassium chloride 770 770 7.9580786E-13 potassium hydroxide 406 469.6377 -63.637691 potassium nitrate 334 361.25809 -27.258097 potassium nitrite 440 441.87051 -1.8705014 potassium tert-butoxide 256 256 -0.00000000018224 potassium thiocyanate 173.2 173.2 1.412559E-11 PPG 124 116 74.003044 41.99696 practolol 135 162.32011 -27.32011 pramiracetam 47.5 98.330719 -50.830715 pramiverin 70 100.52685 -30.526848 prasterone 147 176.47549 -29.475494 prazepam 145.5 166.20222 -20.702225 prednicarbate 111 131.30652 -20.306515 prednimustine 163.5 164.63838 -1.1383762 prednisolone 235 215.00597 19.99403 prednival 211.5 188.30405 23.195957 prednylidene 234 235.5612 -1.561205 pregnane 84.5 119.15627 -34.656277 pregnenolone 192 184.33762 7.6623902 pridinol 120.5 84.531952 35.968052 prilocaine 37.5 86.024544 -48.52454 primidone 281.5 179.03616 102.46384 primisulfuron methyl 203.10001 159.60387 43.496128 probenazole 138.5 106.43732 32.062687 procaine 61 91.384636 -30.384636 prochloraz 40 86.57917 -46.57917 prochlorperazine 228 127.40357 100.59643 procymidone 166.2 134.61195 31.588047 prodiamine 124 94.543877 29.45612 profluralin 32.5 90.099945 -57.599945 progabide 134 185.36452 -51.364521 proglinazine 111 166.84064 -55.840645 proglumide 143.5 135.52693 7.9730616 L-proline 205 174.35893 30.641066 promazine 33 93.149612 -60.149612 promecarb 87.5 68.786545 18.713459 g-promedol 222.5 92.682892 129.81711 promethazine 60 98.174408 -38.174408 prometon 91.5 101.31329 -9.8132858 prometryn 119 109.73273 9.2672644 pronamide 155 119.21459 35.785408 propachlor 77 30.241545 46.758453 propagermanium 270 195.67537 74.324623 propallylonal 178 185.92928 -7.9292741 propamocarb 50 28.520611 21.479389 propane -188 -188 -6.5568884E-11 1,3-propanediol -26.700001 -26.565105 -0.13489471 1,3-propanedithiol -79 -75.305145 -3.6948571 1,3-propanesultone 31.5 13.663032 17.836967 1-propanethiol -113 -110.72545 -2.2745538 2-propanethiol -131 -91.068428 -39.931572 propanil 91.5 120.04073 -28.540735 1-propanol -126 -55.507343 -70.492653 2-propanol -89.5 -55.507343 -33.992657 propaquizafop 62.5 117.37598 -54.875977 propargyl alcohol -51.799999 -25.845102 -25.954897 propazine 213 127.26422 85.735779 propenal -88 -86.604561 -1.3954402 propene -185 -185 -6.616574E-11 (E)-1-propenol -129 -129 -7.3129058E-11 propentofylline 69.5 119.16551 -49.665512 propham 87.300003 62.2673 25.0327 propiconazole 95 66.980537 28.019466 beta-propiolactone -33.400002 -6.7074313 -26.692568 propionamide 80 6.8718653 73.128136 propionic acid -20.700001 -5.4746389 -15.225361 propionitrile -92.800003 -9.2265425 -83.573456 propionylpromazine 69.5 121.14114 -51.64114 propisochlor 21.6 33.821629 -12.221628 propizepine 122 182.08594 -60.085941 propofol 19 9.1864929 9.8135071 propoxur 87 77.728691 9.2713089 propoxyphene 75.5 78.855713 -3.3557098 1-propoxy-2-propanol -80 -82.704277 2.7042763 propranolol 96 85.607506 10.392491 propranolol 96 85.607506 10.392491 propyl acetate -93 -91.139282 -1.8607157 n-propylamine -83 -38.169788 -44.830212 n-propyl 4-aminobenzoate 75 47.085636 27.914364 n-propylbenzene -99.5 -35.166504 -64.333496 propyl benzoate -51 -29.57099 -21.42901 propylene carbonate -48.799999 22.672052 -71.472054 propylene glycol -60 -19.94626 -40.053738 R-(+)-propylene oxide -112 -57.459133 -54.540867 S-(-)-propylene oxide -112 -57.459133 -54.540867 propyl formate -92.900002 -105.03802 12.138017 propyl gallate 130 103.9094 26.090597 O-Propylhomoserine 265 277.91867 -12.91866 propylidynetrimethyl trimeth-10 -52.40155 42.40155 propylparaben 97 40.816219 56.183781 2-propylphenol 7 16.952074 -9.952075 4-propylphenol 21.5 45.308907 -23.808907 propyne -102.7 -61.406185 -41.293816 propyphenazone 103 85.936989 17.063011 prostaglandin E1 115.5 80.66185 34.83815 prostaglandin E2 67 60.676819 6.3231816 prostaglandin F2a 30 61.934471 -31.934469 prothoate 28.5 25.872549 2.6274509 protionamide 142 144.56122 -2.5612214 proxibarbal 157.5 151.86546 5.6345334 prunetin 239.5 241.86293 -2.3629279 pseudaconitine 202 220.83165 -18.831652 psilocin 174.5 146.04495 28.455048 psilocybin 224 189.64507 34.354939 psoralen 159.5 148.82272 10.67728 1H-purine 216.5 179.41585 37.084156 puromycin 176 126.30373 49.696266 putreanine 250.5 229.24895 21.251049 putrescine 27 13.375835 13.624165 pyrazinamide 190 177.03694 12.963052 pyrazine 55 19.868839 35.131161 pyrazolate 118 128.58984 -10.58985 pyrazole 68 52.320839 15.679162 pyrazolidine 10.5 48.378727 -37.878727 beta-Pyrazol-1-ylalanine 237 197.8421 39.157902 pyrazophos 49.5 96.550369 -47.050373 pyrazosulfuron ethyl 181.5 184.31383 -2.8138251 pyrazoxyfen 111.5 86.525085 24.974915 pyrene 150 162.85614 -12.856142 pyridaben 111.5 134.9053 -23.405312 pyridaphenthion 55 33.930286 21.069712 pyridate 27 68.424202 -41.424198 pyridazine -8 23.698235 -31.698235 pyridine -42 -3.1735954 -38.826405 2-pyridinecarbonitrile 25.5 79.938515 -54.438515 4-pyridoxic acid 259.5 229.62672 29.87327 pyridoxine hydrochloride 207 223.14757 -16.147566 2-pyridylacetonitrile 23.5 37.525074 -14.025073 pyrimethamine 233.5 197.52019 35.979809 pyrimidine 21 26.563728 -5.5637274 pyriproxyfen 46 33.222809 12.777193 pyrithyldione 92.5 81.531776 10.968223 pyritinol 219 166.04845 52.951557 pyrocatechol 101.5 71.14994 30.350058 pyrogallol 133.5 102.9795 30.5205 L-pyroglutamic acid 161.5 182.07321 -20.57321 4-pyrone 33 38.009972 -5.0099716 pyroquilon 112 93.567421 18.432577 pyrrole -23 9.6068754 -32.606876 pyrrole-2-carboxylic acid 206 153.9931 52.006893 2-pyrrolidone 23 56.634682 -33.634682 pyrrolidone carboxylic acid 162.5 182.07321 -19.57321 pyruvic acid 11.8 45.277061 -33.477062 quazepam 138.25 128.7468 9.5032034 quinagolide 123 123.64909 -0.64909565 quinaldine -6 76.388969 -82.388969 quinalphos 31.5 37.611649 -6.1116486 quinapyramine dimethosulfate265.5 295.0025 -29.502491 quinazoline 49.5 92.736458 -43.236458 quinclorac 274 272.57819 1.4218035 quinestrol 107.5 149.69278 -42.192783 quinfamide 150.7 156.67577 -5.9757609 quinic acid 168 182.0294 -14.029402 quinine 177 157.526 19.474007 quinine carbonate 189 194.58609 -5.5860877 quinine ethylcarbonate 91 82.755981 8.2440205 quinine formate 113 185.69545 -72.695442 Quinizarine Green SS 218 238.02188 -20.021887 quinmerac 244 248.67671 -4.6767144 quinoline -15 66.193909 -81.193909 quinolinic acid 190 279.27917 -89.279175 quinone 115.7 55.559155 60.140846 quinoxaline 30.5 85.803421 -55.303421 quinoxyfen 107 101.13256 5.8674397 quinuclidine 158.5 22.158226 136.34178 3-quinuclidinol 223 58.066448 164.93355 quisqualic acid 187.5 186.45384 1.0461563 quizalofop-ethyl 91.900002 83.045776 8.8542213 R-25788 130 25.837446 104.16255 RA-17 34 -15.221594 49.221596 rabeprazole 99.5 127.65636 -28.156366 radicinin 221.5 181.02347 40.476536 radium 700 700 2.5011104E-12 radon -71.150002 -70.718987 -0.43101099 raffinose 80 72.978668 7.0213313 rafoxanide 175 166.22014 8.7798576 raloxifene 145 202.93649 -57.936485 ramifenazone 80 116.02591 -36.025909 ramipril 109 78.534256 30.465744 ranimustine 111.5 120.01076 -8.5107536 rapamycin 184 193.66409 -9.6640873 raspberry ketone 83 79.131577 3.8684223 razoxane 238 215.52487 22.475124 reductic acid 71 64.261833 6.7381692 reposal 213 205.72166 7.278336 rescimetol 259.5 224.34074 35.15926 rescinnamine 238.5 211.09692 27.403076 resmethrin 45.5 52.583897 -7.0838966 resorantel 229.5 213.70085 15.799153 resorcinol 111 109.99056 1.0094397 retene 98.5 99.009071 -0.50907236 retinal (all-trans) 62.5 57.969917 4.5300817 11-cis retinal 64 57.969917 6.0300817 retronecine 119.5 79.294998 40.205002 RH-5849 175 194.10944 -19.10943 alpha-L-rhamnose 87 131.81111 -44.811115 rhodanine 170 113.15605 56.843952 rhodoxanthin 219 192.21236 26.78764 ribavirin 167 157.09384 9.9061642 D-ribose 90 112.17484 -22.174841 ribostamycin 193.5 228.79205 -35.292049 rifamycin B 300 245.87895 54.121048 rifamycin 300 272.81387 27.186125 rifaximin 202.5 229.0807 -26.580702 trigonelline 231.5 261.04028 -29.540276 rilmenidine 106.5 87.295296 19.204704 riluzole 119 109.52544 9.4745607 rimantadine 374 374 -6.4841288E-10 rimazolium metilsulfate 165.5 210.39912 -44.899132 risperidone 170 149.77505 20.224939 ritanserin 145.5 203.08551 -57.58551 rokitamycin 116 123.11118 -7.111176 rolicyprine 145.5 169.13272 -23.632727 rolipram 132 139.53658 -7.5365767 ropivacaine 145 90.520172 54.479824 roquinimex 202 180.77103 21.228968 rosaramycin 120.5 164.54369 -44.04369 rosmarinic acid 173 192.19133 -19.191326 rosoxacin 290 260.69098 29.309011 rotenone 176 180.99785 -4.9978518 roxatidine acetate 59.5 99.400558 -39.900558 rubidium chloride 715 715 -4.5474735E-12 rutin 242 220.23618 21.763828 sabeluzole 101.7 138.57774 -36.87775 saccharin 229 171.28406 57.715935 saccharopine 244 152.89934 91.100655 safrole 11.2 9.8536415 1.3463587 salacetamide 148 154.33968 -6.3396692 salazosulfadimidine 207 188.92525 18.074751 salen 125.5 164.9173 -39.417305 salicin 200.5 161.37038 39.12962 salicyl alcohol 86.5 59.462261 27.037739 salicylaldehyde -7 74.757629 -81.757629 salicylamide 140 169.5453 -29.545311 salicylamide O-acetic acid 221 188.01596 32.984039 salicylic acid 158 158.60086 -0.60085869 4-salicyloylmorpholine 175 92.346542 82.653458 salinazid 232.5 225.57597 6.9240313 salmeterol 76 106.94447 -30.944469 salsalate 148.5 131.34442 17.155571 salvinorin A 239 237.26282 1.7371899 sarcosine 210 189.97711 20.022886 sarin -57 -35.538685 -21.461317 secbumeton 87 133.10646 -46.106457 secnidazole 76 133.23479 -57.234787 secologanin 95 63.027306 31.972694 sedecamycin 208.5 238.52855 -30.028545 selenium 221 221 -1.7053026E-12 selenium disulfide -249.5 -252.22626 2.7262628 selenocysteine 264 219.58649 44.413506 L-selenomethionine 267 228.99106 38.008934 senociclin + chloramphenicol142 135.30385 6.6961541 L-serine 228 207.15565 20.844351 serinol 53.5 23.68927 29.81073 sertaconazole 146.5 147.79742 -1.2974246 sesamin 124 164.34111 -40.34111 sesamol 63.5 68.606949 -5.1069498 sevoflurane 58.5 58.5 -3.2063951E-10 shikimic acid 184 193.48833 -9.4883337 sibutramine 194 163.33826 30.661747 siduron 135.5 128.67654 6.8234634 silane -185 -185 -1.7990942E-11 silicon carbide 2730 2730 9.777068E-11 silicon dioxide 1675 1675 5.8207661E-11 silver 961.78003 961.78003 -1.3642421E-12 silver bromide 432 444.31848 -12.318487 silver chloride 455 444.31848 10.681513 silver fluoride 435 433.36304 1.6369737 silver nitrate 212 212 -1.9497293E-11 simazine 226 127.47323 98.526772 simetride 129 119.2664 9.7336063 simetryn 82.5 108.81397 -26.313969 simvastatin 136.5 115.54265 20.95735 sinapinic acid 204 166.39952 37.600475 alpha1-sitosterol 165 147.1282 17.871799 beta-sitosterol 140 146.80313 -6.8031268 gamma-sitosterol 147.5 146.80313 0.69687319 skatole 95 83.510246 11.489752 sobuzoxane 129 138.86533 -9.8653221 sodium acetate 324 210.33171 113.66829 sodium amide 210 225.78889 -15.788896 sodium benzoate 300 326.32831 -26.328318 sodium bicarbonate 50 50 -2.1401547E-11 sodium bisulfate 315 261.00845 53.991539 sodium bisulfite 150 251.89883 -101.89884 sodium borohydride 400 400 -1.5120349E-11 sodium bromide 755 755 -1.0345502E-11 sodium cacodylate 200 181.3806 18.619396 sodium carbonate 851 874.26086 -23.26086 sodium chromate 792 792 -3.5697667E-11 sodium dichromate 356.70001 356.70001 -2.1202595E-11 sodium dithionite 52 33.180389 18.819611 sodium fluoride 993 954.3584 38.641628 sodium formate 253 228.10245 24.897549 sodium metabisulfite 175 175 -1.3187673E-11 sodium nitrate 308 295.48096 12.519054 sodium nitrite 271 259.9693 11.030702 sodium oxide 1132 1132 2.4783731E-11 sodium perborate 63 63 -2.7625902E-11 sodium persulfate 180 196.3997 -16.399702 sodium silicate 1088 1088 -2.7284841E-12 sodium sulfate 884 888.66223 -4.6622305 sodium sulfite 33.400002 52.219608 -18.819611 sodium telluride 953 926.74066 26.259329 sodium tetrahydroaluminate 183 210.54672 -27.546726 solan 79.5 79.045975 0.45402801 Solvent Blue 35 104.5 139.16957 -34.669579 Solvent Orange 2 128 154.645 -26.645008 Solvent Red 23 195 204.72285 -9.7228489 sorbic acid 134.5 115.3095 19.190502 sorbitan stearate 54 93.500786 -39.500786 sorbitan tristearate 51 -16.782139 67.782143 sorbitol 11 126.56066 -115.56066 sorbose 165 139.5002 25.499807 sorivudine 182 141.1209 40.879105 sotalol 206.5 128.40968 78.090309 sotolon 29 58.100933 -29.100935 soyamine 29 44.663605 -15.663605 sozoiodolic acid 120 154.34174 -34.341732 sparteine 30.5 78.423935 -47.923939 spectinomycin 189 191.60793 -2.6079206 spermidine 23.5 10.158456 13.341544 spermine 29 -2.4244115 31.424412 sphingosine 67 76.940506 -9.9405098 spiperone 191.8 197.93092 -6.130928 spiramycin I 135.5 161.21422 -25.714224 spiramycin II 131.5 186.31718 -54.817184 spiramycin III 129.5 155.48723 -25.987234 spirilene 171.5 186.35861 -14.858606 spirilloxanthin 218 229.84402 -11.844022 spironolactone 134.5 209.63632 -75.136322 spiro-OMeTAD 162 129.42838 32.571625 spiropentane -135 -0.14956313 -134.85043 spizofurone 104 147.36432 -43.364319 squalane -38 50.769749 -88.769753 squalene -4.8000002 30.804039 -35.604038 stachydrine 235 255.71062 -20.710621 stallimycin 155 190.96684 -35.966839 stannous chloride 247 246.18907 0.81092405 stannous fluoride 213 224.27815 -11.278154 stanolone 181 170.7419 10.258097 stearalkonium chloride 140 65.946571 74.053429 stearamide 109 113.60535 -4.6053538 stearamide DEA 48 59.485367 -11.485369 stearamide MEA 92 76.307312 15.692686 stearamide MEA-stearate 81 76.686539 4.3134642 stearamine DEA 51 52.633221 -1.6332213 stearamine 127.5 66.180939 61.319057 stearamine oxide 61.5 53.092663 8.4073362 steareth-2 43 38.742443 4.2575555 steareth-20 40 58.004059 -18.004061 steareth-40 40 78.630829 -38.630825 stearic acid 68.800003 71.67952 -2.8795218 stearoyl chloride 21.5 54.995728 -33.495728 stearyl alcohol 57 36.561474 20.438526 stearyldimethylamine 22.889999 50.706482 -27.816483 stearyl stearate 54 68.80864 -14.808637 stenbolone acetate 147.5 149.31964 -1.8196397 stigmastanol 138.5 158.29845 -19.798443 stigmasterol 170 158.74823 11.251775 trans-stilbene 124 57.309658 66.690338 stizolobic acid 232 254.12242 -22.122429 streptolidine 215 199.57661 15.42339 streptonigrin 262.5 266.15668 -3.6566908 streptozocin 115 199.98007 -84.98008 strigol 201 193.82547 7.1745329 strontium bromide 88 79.325592 8.674408 strychnine 275 200.26656 74.733444 styrene -31 -29.624403 -1.3755964 subathizone 234.5 214.49857 20.001436 succinic acid 188 155.84579 32.154205 succinic anhydride 119.5 62.616531 56.883469 succinimide 124 113.43657 10.563433 succinylcholine chloride 190 206.83636 -16.83637 O-Succinylhomoserine 180.5 187.21745 -6.7174463 succinyl peroxide 127 144.7679 -17.767897 succisulfone 157 168.96597 -11.965968 suclofenide 206 197.59695 8.4030457 sucralose 125 151.65279 -26.652788 sucrose 185.5 167.31071 18.189285 sucrose octaacetate 86.5 108.37521 -21.875214 Sudan Black B 122 168.60439 -46.604385 Sudan I 132 155.3593 -23.359297 Sudan II 157 156.53215 0.46784362 Sudan III 199 204.72285 -5.7228489 Sudan IV 199 205.05872 -6.0587082 Sudan Orange G 144 168.73009 -24.730093 Sudan Red 7B 130 183.83833 -53.838333 Sudan Red B 174 207.22324 -33.223236 Sudan Red G 225 146.22354 78.776459 sufentanil 96.599998 98.7033 -2.103303 sulfacetamide 183 204.44318 -21.443178 sulfacytine 167 214.70976 -47.709763 sulfadiazine 254 227.25798 26.742016 sulfadicramide 184.5 170.40877 14.091239 sulfadimethoxine 202 158.65283 43.347164 sulfadoxine 192 211.42 -19.42 sulfaethidole 186 199.13338 -13.133382 sulfaguanidine 191.5 222.04907 -30.54907 sulfaguanole 230 228.35812 1.6418738 sulfalene 176 220.32874 -44.328735 sulfaloxic acid 162.5 200.9086 -38.408596 sulfamerazine 236 214.78816 21.211842 sulfameter 215 214.4115 0.58849829 sulfamethazine 176 202.75525 -26.755243 sulfamethizole 208 197.71849 10.281512 sulfamethomidine 146 184.18851 -38.188507 sulfamethoxazole 167 180.35172 -13.351722 sulfamethoxypyridazine 182.5 166.65897 15.841037 sulfamethylthiazole 239 196.30156 42.698437 sulfamic acid 205 205 -3.1320724E-11 sulfamide 91.5 36.526989 54.973011 sulfamidochrysoidine 230 193.90573 36.094273 sulfamoxole 193.5 229.85086 -36.350853 sulfanilamide 165 141.40863 23.591377 sulfanilamidomethanesulfonic118 139.04369 -21.043692 sulfanilic acid 288 250.59297 37.407032 2-p-sulfanilylanilinoethanol131 141.07574 -10.07574 sulfabenzamide 131 183.01418 -52.014168 p-sulfanilylbenzylamine 159 156.54135 2.4586465 N'-sulfanilylsulfanilamide 133.5 193.17424 -59.674236 1-sulfanilyl-2-thiourea 182 176.22 5.7800064 sulfanilylurea 147 184.70358 -37.703575 N-sulfanilyl-3,4-xylamide 222.5 183.1839 39.316093 sulfanitran 239.5 202.81018 36.689819 sulfaperine 262.5 229.66945 32.830551 sulfaphenazole 181 204.38982 -23.389822 sulfaproxyline 172.5 169.00989 3.4901133 sulfapyrazine 251 245.62373 5.3762593 sulfapyridine 192 193.38573 -1.3857338 sulfaquinoxaline 247.5 238.71248 8.7875185 sulfasomizole 192.2 196.30156 -4.101563 sulfasymazine 187 157.01669 29.983315 sulfathiazole 202 188.05537 13.94462 sulfatolamide 180 190.69121 -10.691208 sulfentrazone 122 198.59123 -76.591232 sulfinpyrazone 136.5 147.72646 -11.226454 sulfisomidine 243 206.23972 36.760292 sulfisoxazole 194 195.75398 -1.7539829 sulfluramid 96 58.915192 37.084808 B-Sulfo-a-aminopropionic aci289 287.03052 1.9694786 sulfolane 27.5 -2.4670591 29.967058 sulfometuron-methyl 204 195.42839 8.5716095 sulfonethylmethane 75 89.319374 -14.319373 sulfonmethane 125 85.977402 39.022598 sulforidazine 122 153.33453 -31.334528 sulfur dioxide -72 3.7979259 -75.797928 sulfur hexafluoride -64 -136.45175 72.451752 sulfuric acid 10 62.353676 -52.353676 sulfur mustard 14.4 -88.080345 102.48034 sulfur trioxide 16.9 41.056385 -24.156384 sulfuryl fluroide -136.7 -18.112995 -118.58701 sulindac 183 168.06912 14.930884 sulpiride 178.5 166.6757 11.824292 sulthiame 181 165.6689 15.331097 sultopride 181.5 155.04208 26.457912 sultroponium 220 172.60655 47.393448 sumatriptan 170 168.69783 1.3021631 suprofen 124.3 138.61696 -14.316958 suriclone 280 237.23128 42.768723 Surinamine 290 283.22778 6.772212 symclosene 246.5 246.05 0.44999999 synephrine 163 158.38568 4.6143179 tranexamic acid 389 174.37122 214.62878 2,4,5-T 154.5 159.12526 -4.6252527 tacrine 183.5 129.53976 53.960239 tadalfil 299 247.58646 51.413544 talampicillin 155.5 195.9921 -40.4921 talbutal 109 107.71748 1.2825247 talniflumate 165.5 169.34026 -3.8402593 tamsulosin 228 135.95833 92.041672 tandospirone 113 96.86039 16.139612 tantalum carbide 3880 3880 3.8198777E-11 tantalum(V) chloride 216 183.78865 32.211349 tantalum(V) fluoride 96.800003 129.01135 -32.211349 tantalum(IV) sulfide 3000 3000 -3.092282E-11 L-tartaric acid 169 152.19876 16.801243 taurine 320 314 6 taurocholic acid 125 115.57422 9.4257812 taurolidine 155.5 175.10464 -19.604641 2,3,6-TBA 125.5 173.8101 -48.310108 TCA 56.5 15.924581 40.57542 tebuconazole 102.4 78.591057 23.808939 tebufenozide 191 193.84048 -2.8404865 tebuthiuron 162.75 144.9005 17.849503 teclozan 140 118.75388 21.246128 tecnazene 99 88.888 10.111999 teflubenzuron 222.5 207.83344 14.666563 tefluthrin 44.599998 -20.646488 65.24649 tegafur 164.5 150.18643 14.313575 temazepam 120 186.28081 -66.280815 temephos 30.25 10.264729 19.985271 temozolomide 212 192.36719 19.632814 teniposide 244 263.86414 -19.864136 tenofovir 278 290.20798 -12.207982 tenofovir disoproxil 278 192.48077 85.519226 tenonitrozole 255.5 243.74341 11.756595 tenoxicam 211 210.43813 0.56187695 terazosin 273 238.6974 34.302593 terbacil 176 215.50731 -39.507305 terbinafine 196.5 90.79039 105.70961 terbufos -29.200001 -63.753922 34.553921 terbumeton 123.5 107.4666 16.033398 terbutaline 120.5 119.96906 0.53094053 terbuthylazine 178 162.23148 15.768521 terbutryn 104.5 144.7 -40.199989 terconazole 126.3 102.03963 24.260374 terguride 203.5 169.32808 34.171917 terofenamate 73.5 79.520935 -6.0209317 cis-terpin 104.5 34.6796 69.820396 alpha-terpineol 33 34.290527 -1.2905284 beta-terpineol 32.5 -3.2241504 35.724152 2-tert-butylphenol -7 22.422964 -29.422964 4-tert-butylphenol 98 50.779797 47.220203 4-tert-octylphenol 84.5 60.519409 23.980593 testolactone 218.5 166.5293 51.970707 testosterone 155 155.22189 -0.22188765 testosterone propionate 120 118.11066 1.889339 tetrabarbital 122 108.9881 13.011904 tetrabenazine 125.5 128.54156 -3.0415709 tetraborane -120.8 -143.33484 22.534845 1,1,2,2-tetrabromoethane 0 -64.444725 64.444725 1,2,3,4-tetrachlorobenzene 47.5 76.161636 -28.661633 1,2,3,5-tetrachlorobenzene 51 93.481865 -42.481865 1,2,4,5-tetrachlorobenzene 139.5 93.481865 46.018135 1,1,2,2-tetrachloroethane -43 -64.444725 21.444723 tetrachloroethylene -22.299999 -48.033863 25.733864 tetrachlorosilane -70 -70.718987 0.71898901 tetrachlorvinphos 95.5 115.81035 -20.310352 tetracosane 51 44.482529 6.5174723 tetradecane 5.8000002 -17.177299 22.977299 1-tetradecene -12 -22.944616 10.944617 tetraethylene glycol -9.3999996 -32.510693 23.110691 tetraethylene glycol dimethy-30 -69.23497 39.234966 tetraethylenepentamine -30 -26.772459 -3.2275417 tetraethyllead -136 -136 -9.5496944E-12 tetraethyl orthosilicate -77 -31.545029 -45.454971 1,1,1,2-tetrafluoroethane -101 -108.26656 7.2665653 tetrahydrofuran -108 -68.008987 -39.991013 tetrahydronaphthalene -35 7.9670253 -42.967026 tetrahydropyran -45 -64.210709 19.210711 1,2,3,6-Tetrahydropyridine-a273.5 247.43188 26.068108 tetrahydrothiophene -96 -72.457642 -23.542358 tetralin -35 7.9670253 -42.967026 tetralin-5-ol 70 59.519814 10.480186 alpha-tetralone 5.6999998 47.265827 -41.565826 tetramethrin 69 109.9141 -40.914104 tetramethylsilane -99.059998 -120.93289 21.872894 1,1,3,3-tetramethylurea -1 25.543486 -26.543486 tetrandrine 217.5 185.26129 32.238708 tetranitromethane 13.8 13.8 6.5137229E-11 tetrantoin 267.5 256.72507 10.774941 1H-tetrazole 157.5 97.192047 60.307953 tetroxoprim 154.5 173.6671 -19.167105 thalidomide 270 245.51486 24.48514 theobromine 565 515.78821 49.2118 theophylline 272 213.69012 58.309868 thiabendazole 304.5 215.71898 88.781021 thialbarbital 149 183.81406 -34.814056 thiamine hydrochloride 284 268.56342 15.436595 thiamin pyrophosphate 239 262.71136 -23.711374 thiamphenicol 165 174.60063 -9.6006269 thiamylal 132.5 123.1373 9.3626995 thianaphthene 31.5 8.038228 23.461773 thiazafluron 136.5 158.6701 -22.170097 1,4-Thiazane-5-carboxylic ac256 256 3.0979663E-11 B-(2-Thiazole)-B-alanine 199 172.63805 26.361959 thiazolsulfone 220 188.05537 31.94462 3-(2-thiazolyl)-DL-alanine 203 238.91333 -35.913326 thibenzazoline 161 132.9323 28.067701 thicyofen 130 166.93474 -36.934731 thidiazuron 211.5 211.8772 -0.3772046 3-(2-thienyl)-L-alanine 259 249.10887 9.8911352 thiethylperazine 63 138.51625 -75.516258 thifensulfuron-methyl 186 240.24849 -54.248489 thiirane -109 -80.136581 -28.863415 thimerosal 232.5 244.13329 -11.633288 thioacetamide 110 -27.462957 137.46295 thiobarbital 180 176.47456 3.5254409 thiobencarb 3.3 62.864468 -59.564468 thiobutabarbital 164 154.95743 9.0425663 p-thiocresol 43.5 -16.775858 60.275856 thioctic acid 60.5 50.070873 10.429127 thiocyanic acid 5 -15.231507 20.231508 thiocyclam hydrogenoxalate 126.5 138.53023 -12.03022 thiodicarb 173.5 149.8434 23.656601 thiodiglycol -10.2 -36.496342 26.296341 thiodipropionic acid 129 156.89526 -27.895271 thiofanox 57 49.754486 7.2455144 thiolactic acid 12 -5.4746389 17.47464 thiomorpholine 61.290001 -8.1088934 69.398895 thiophanate methyl 168 163.12967 4.8703294 thiophene -38 -41.281078 3.2810771 thiophenol -15 -27.013506 12.013505 thiophosphoryl chloride -35 -70.718987 35.71899 thioproperazine 140 178.11746 -38.11747 thiopropionic acid 18 64.10701 -46.107006 thiothixene 148.25 183.87643 -35.626442 thiourea 182 182 9.293899E-12 thiram 155.60001 130.31412 25.285891 thioridazine 73 121.10707 -48.107075 Threo-a-amino-B,g-dihydroxyb210 191.98564 18.014362 Threo-a,B-diaminobutyric aci213.5 212.26569 1.2343066 L-Threo-B-hydroxyleucine 226 209.39934 16.600664 L-threonine 253 204.98227 48.017727 thymine 316 300.34393 15.65608 thymol 51.5 34.059566 17.440435 thymolphthalein 250 209.08888 40.911121 thymoquinone 44.5 23.660975 20.839025 D-thyroxine 225 229.94124 -4.9412374 L-thyroxine 236 229.94124 6.0587626 tiapride 124 143.28041 -19.280405 tibolone 167 155.9678 11.032195 TIFATOL 44 90.323654 -46.32365 timiperone 202 221.02354 -19.023544 timolol 72 85.105606 -13.105603 tin 231.92999 231.92999 -1.8758328E-12 tin dioxide 1630 1630 -2.910383E-11 tinidazole 127.5 170.33252 -42.832516 tin(II) oxide 1080 1080 -4.0927262E-12 tiocarlide 140 106.93797 33.062035 tiomesterone 205.5 213.38571 -7.8857045 tioxidazole 179 124.31167 54.688332 tiratricol 182 218.97218 -36.972191 tirofiban 224 236.59404 -12.594035 tiropramide 66 153.34059 -87.340591 titanium carbide 3160 3160 -1.1814336E-09 titanium chloride 425 425 -7.2361672E-11 titanium diboride 3320 3320 -1.5916157E-11 titanium dioxide 1855 1855 -2.9331204E-11 titanium isopropoxide 17 17 -2.4003199E-10 titanium nitride 2930 2930 1.9099389E-11 titanium tetrachloride -24.1 -24.1 -2.2431834E-11 tizanidine 222 253.6098 -31.609804 TNAZ 100.5 100.5 1.3153567E-10 toclofos methyl 79 6.4661846 72.533813 tocopherol acetate -27.5 -0.5020082 -26.997992 tofisopam 156.5 123.57404 32.925953 tolazamide 171.5 169.73918 1.7608194 tolbutamide 129 132.03441 -3.034405 tolciclate 93 134.96637 -41.96637 tolfenamic acid 207.25 198.70496 8.5450487 tolindate 94.5 105.49609 -10.996093 tolmetin 156 141.86217 14.137838 tolnaftate 111 124.38322 -13.383226 tolonidine 149 155.47162 -6.471622 toloxatone 76 122.32261 -46.322609 tolpronine 57 83.054024 -26.054026 p-tolualdehyde -6 26.413454 -32.413456 o-toluamide 145 141.64961 3.350383 toluene -93 -32.61475 -60.38525 toluene 2,4-diisocyanate 20.5 15.973804 4.526196 2,6-toluene diisocyanate 18.299999 13.809276 4.4907246 toluene sulfonic acid 103 83.117889 19.882109 o-toluic acid 104 146.07375 -42.073746 p-toluic acid 180.5 152.47981 28.020195 p-toluidine 44.5 55.377331 -10.877329 p-tolunitrile 29.5 54.786968 -25.286966 tolyfluanid 96 92.919754 3.0802445 topiramate 125.5 172.0817 -46.581696 toremifene 109 101.05626 7.9437404 toxaphene 78 20.866131 57.133869 tralkoxydim 106 84.965347 21.034655 tramadol 180.5 90.24662 90.25338 tramazoline 142.5 177.9503 -35.450294 trandolapril 121 75.893913 45.106083 transfluthrin 32 6.5781474 25.421852 tranylcypromine 79.5 37.446259 42.053741 trazodone 86.5 131.87047 -45.370464 trehalose 203 222.64008 -19.640074 trepibutone 150.5 112.60384 37.896164 tretamine 160 164.70743 -4.7074337 tretinoin 180 197.20462 -17.20462 triacetin -78 -14.121798 -63.878204 triadimefon 82.300003 106.02317 -23.723173 triadimenol 135 96.088051 38.911945 triallate 29.5 15.696809 13.803191 triamcinolone 270 305.36142 -35.361423 triamcinolone acetonide 293 280.89713 12.102865 triamiphos 167.5 152.41562 15.084377 triamterine 316 296.612 19.388014 triapenthenol 135.5 109.14756 26.352438 triasulfuron 186 172.88824 13.111757 triazabicyclodecene 127.5 118.81427 8.6857309 triazamate 60 69.603249 -9.6032457 triaziflam 86 176.31731 -90.317307 1,3,5-triazine 82 45.770817 36.229183 triaziquone 163 176.8774 -13.877391 triazolam 234 200.72552 33.274471 1,2,3-triazole 24 73.635353 -49.635353 1,2,4-triazole 120 63.108486 56.891514 triazophos 3.5 31.438389 -27.938389 triazoxide 182 205.0434 -23.0434 tribehenin 82.5 105.25197 -22.751966 tribenzoin 76 72.587524 3.4124756 tribromoethanol 76 -36.253654 112.25365 2,4,6-tribromo-m-cresol 84 60.623798 23.376204 3,4',5-tribromosalicylanilid227.5 219.8199 7.6800923 tributoxyethyl phosphate -70 -35.668484 -34.331516 tributyl citrate -20 -53.600338 33.600338 tributyl phosphate -79 -52.965874 -26.034128 trichlamide 73.5 87.683151 -14.183151 trichlorfon 77 -17.398235 94.398239 trichloroacetic acid 57 15.924581 41.07542 2,4,6-trichloroanisole 61.5 44.327469 17.172531 1,2,3-trichlorobenzene 53.5 32.075977 21.424025 1,2,4-trichlorobenzene 16.9 49.396206 -32.496208 1,3,5-trichlorobenzene 63 52.002373 10.997628 2,3,6-trichlorobenzoic acid 124.5 173.8101 -49.310108 1,2,4-trichlorodibenzo-P-dio128 130.58887 -2.5888705 1,1,1-trichloroethane -30.4 -72.380531 41.98053 2,2,2-trichloroethanol 18 -36.253654 54.253654 trichloroethylene -84.699997 -56.32917 -28.370832 trichlorofluoromethane -110.48 -76.8144 -33.6656 trichloroisocyanuric acid 245.60001 246.05 -0.44999999 2,4,6-trichlorophenol 69 69.679764 -0.67976624 3'4'5-trichlorosalicylanilid247 199.93611 47.063881 trichlorosilane -116.5 -78.789444 -37.710552 2,2',2''-trichlorotriethylam-4 -34.026531 30.026529 1,1,2-trichlorotriflouroetha-35 -80.900246 45.900246 trichlorourethane 64.5 38.137333 26.362667 tricholomic acid 207 206.45131 0.54869789 tricine 283 283 -7.0031092E-11 triclabendazole 175.5 190.90846 -15.408463 triclobisonium chloride 248 240.4496 7.5504065 triclocarban 255.60001 201.215 54.385006 triclopyr 149 169.58089 -20.580893 triclosan 55.5 99.344933 -43.844933 tricresyl phosphate -33 85.498421 -118.49842 tricyclazole 187.5 138.83185 48.668159 tridecane -5 -26.223722 21.223722 trideceth-12 125 23.756193 101.2438 tridemorph 134 45.307869 88.692131 TRIDEX (dimethyldithiobisthi22.75 -8.9389868 31.688988 trietazine 100.5 156.72267 -56.222664 triethanolamine 20.5 27.797958 -7.2979579 triethylaluminium -46 -9.5334949 -36.466507 triethylamine -115 -53.279659 -61.720341 triethylborane -93 -113.52959 20.529594 triethylene glycol -7 -33.456573 26.456573 triethylene glycol dimethyl -44 -70.235428 26.23543 triethylene glycol ethyl eth-18.700001 -57.3494 38.649399 Tris(1-aziridinyl)phosphine 41 85.169685 -44.169689 triethylenethiophosphoramide51.5 65.200645 -13.700642 triethyl phosphate -56.400002 -8.3709621 -48.029037 trifenmorph 176 133.69479 42.30521 triflic acid -40 3.1686151 -43.168613 trifloxystrobin 72.900002 75.332977 -2.4329808 triflumizole 62.400002 93.546768 -31.146769 triflumuron 195 192.96918 2.0308282 trifluoroacetic acid -15.4 -16.941801 1.5418015 2,2,2-trifluoroethanol -43.5 -69.120033 25.620035 trifluoromethylbenzene -29 -33.863869 4.8638687 triflupromazine 176 93.719635 82.280365 trifluralin 48.75 63.354183 -14.604184 trifluridine 187 167.0367 19.963299 triforine 155 197.45743 -42.457424 trihexyphenidyl hydrochlorid114.65 113.92134 0.72865778 triisopropanolamine 50 31.424196 18.575804 trilostane 264 188.73804 75.261963 trimethadione 46.25 87.67411 -41.42411 trimethoprim 201 198.07181 2.9281862 2,4,5-trimethoxyamphetamine 189 169.24846 19.751543 trimethylaluminium 15.4 -15.185434 30.585434 trimethylamine -117 -52.873814 -64.12619 2-Trimethylaminoethyl-betain251 251 -4.4963144E-11 1,2,3-trimethylbenzene -25.4 -26.515093 1.1150931 1,2,4-trimethylbenzene -43.799999 -22.797939 -21.00206 trimethylborane -161.5 -111.6853 -49.814693 e-N-Trimethyl-d-Hydroxylysin243 178.29996 64.70005 e-N-Trimethyllysine betaine 225.5 208.21219 17.287807 trimethylolpropane 58 17.047344 40.952656 2,3,4-trimethylpentane -110 -89.223557 -20.776447 2,2,4-trimethyl-1,3-pentaned51.5 -23.759302 75.2593 2,2,4-trimethyl-1,3-pentaned-70 -39.981525 -30.018476 2,2,4-trimethylpentanol -70 -56.491428 -13.508573 1,1,3-trimethyl-3-phenylinda52.5 52.644043 -0.14404237 trimethyl phosphate -46 -73.389557 27.389561 trimethylsilanol 10 -82.920113 92.920113 trimetozine 121 95.497383 25.502613 trimipramine 45 107.07526 -62.075268 trimyristin 56.5 28.675272 27.824728 trinexapac-ethyl 36 119.34822 -83.348221 trinitromethane 15 15 4.7229776E-11 triolein -8 -45.087673 37.087673 triphenylene 198.5 150.90071 47.599285 triphenylmethane 93 63.087147 29.912853 triphenyl phosphate 50.5 67.70536 -17.20536 triphenyl phosphine oxide 155.5 52.141933 103.35806 triphenyl tin acetate 122 91.20578 30.79422 triphenyl tin hydroxide 118 118 2.3841551E-10 tripotassium phosphate 1380 1366.7633 13.2367 tripropylamine -93.5 -99.730682 6.2306805 tris(2,3-dibromo-1-propyl) p5.5 6.445889 -0.94588917 trisilane -117 -130.24966 13.249669 tristearin 65 63.6423 1.3577017 trofosfamide 50.5 48.009827 2.4901752 tromantadine 157.5 111.76811 45.731892 tromethamine 171.5 56.634365 114.86563 tropesin 131 146.13191 -15.131905 tropinone 43 82.825539 -39.825542 tropisetron 201.5 147.41933 54.080673 tropolone 50.799999 68.498138 -17.698135 tropone -7 35.200218 -42.200218 troxipide 180 157.56944 22.430553 tryptamine 116.5 116.1477 0.35230279 D-tryptophan 283.5 258.88843 24.611578 tuberactidine 182 184.5905 -2.5905056 tuberactinomycin A 254 221.82037 32.179634 tuberin 132.5 84.742035 47.757969 tungsten 3695 3695 -1.546141E-11 tungsten carbide 2870 2869.0889 0.91111064 tungsten hexacarbonyl 170 268.47211 -98.472122 tungsten hexachloride 275 275 -8.6401997E-12 tungsten hexafluoride 2.3 -65.194359 67.494362 tungsten trioxide 1473 1473 -1.6825652E-11 turicine 259 230.53938 28.460621 twistane 164 106.04266 57.95734 tybamate 50 50.651688 -0.65168601 tyramine 164.5 124.68492 39.815075 L-tyrosine 343 250.69658 92.303429 m-Tyrosine 273 250.69658 22.303429 tyrosol 90 77.673996 12.326002 ubenimex 234.5 183.02788 51.472126 ujothion 152 162.71529 -10.715288 ulipristal 133 210.67279 -77.672791 undecanal -2 13.137587 -15.137587 undecane -26 -46.002419 20.002419 1-undecanol 19 -5.8313403 24.831341 2-undecanol 2.5 0.058008283 2.4419918 2-undecanone 15 -20.362843 35.362843 10-undecenal 7 12.544944 -5.5449438 undecylenamide DEA 50 48.948494 1.0515063 undecylenic acid 24.5 59.491871 -34.991871 uniconazole 153.60001 126.10345 27.496553 uniconazole-P 159.5 140.98036 18.519632 uracil 338 337.16333 0.83666003 urea 132.7 40.444954 92.255043 urea hydrogen peroxide 83 133.96867 -50.968666 urea nitrate 163 95.776031 67.223969 urea phosphate (1:1) 119.5 128.30724 -8.8072376 uredepa 89 111.55454 -22.554543 urethane 49 20.351744 28.648256 uridine 165 206.63913 -41.63913 5'-uridylic acid 202 172.61011 29.389891 ursodeoxycholic acid 203.5 176.23436 27.265644 usnic acid 204 238.16983 -34.16983 delta-valerolactam 39 55.885841 -16.885839 delta-valerolactone -13 -1.4840318 -11.515968 gamma-valerolactone -31 -4.205821 -26.79418 L-Valine 315 303.75 11.25 valproic acid 125 45.145252 79.854744 valpromide 125.5 57.96011 67.539886 valsartan 116.5 131.20122 -14.70121 vamidothion 43 3.9823194 39.017681 Vancide TH 70 42.132557 27.867441 vanilla cresol 29 42.987625 -13.987627 vanillic acid 211.5 182.53143 28.968561 vanillin 81.5 89.458755 -7.958755 vanillyl alcohol 113 74.652809 38.347191 Vat Yellow 4 385 307.19031 77.809685 velnacrine 245 163.36528 81.634712 veratridine 180 184.13792 -4.1379304 verazide 189.5 201.03659 -11.536595 S-cis-verbenol 63.5 27.06736 36.43264 d-verbenone 6.5 40.140007 -33.640007 vernolepin 179.5 168.75699 10.74301 vidarabine 257 266.01761 -9.0176058 vigabatrin 174 85.70974 88.29026 vincamine 232.5 149.19806 83.301941 vinclozolin 107 118.74799 -11.747994 vinconate 120.5 144.25998 -23.759974 vindesine 231 182.14871 48.851288 vindoline 170 148.61601 21.383984 vinpocetine 150 151.89977 -1.8997586 vinyl acetate -93.199997 -68.654488 -24.545513 vinylbital 90.75 98.955116 -8.2051163 vinyl chloride -153.8 -153.8 -6.1760375E-11 vinylene carbonate 22 53.480202 -31.480204 vinylene trithiocarbonate 49 -53.203045 102.20305 violaxanthin 200 219.30876 -19.308765 viomycidine 181.5 223.60866 -42.108658 vitamin A [retinol] 63 85.9758 -22.975803 vitamin E [a-tocopherol] 3 -12.760464 15.760464 vitamin U 134 134 -2.228262E-11 voacangine 136 203.41534 -67.415344 VX -3.9000001 -8.9792242 5.0792246 warfarin 160 155.9413 4.0586982 water 0 -49.421696 49.421696 wortmannin 240 207.03192 32.968075 xanthene 101.5 72.44828 29.051718 xanthocillin X 200 292.24927 -92.249268 xanthone 175 149.45461 25.545391 xanthurenic acid 289 214.81282 74.18718 xenazoic acid 192 168.38916 23.610836 xenbucin 124 161.53557 -37.535568 xenon -111.75 -70.718987 -41.03101 m-xylene -47.799999 -29.529202 -18.270798 o-xylene -25.200001 -26.210329 1.0103294 p-xylene 13.2 -29.529202 42.729202 xylitol 93.5 90.598969 2.9010308 xylometazoline 132 103.90763 28.092373 1-xylylazo-2-napthol 160 156.53215 3.4678435 xylylcarb 73.75 63.738327 10.011675 3,5-xylyl methylcarbamate 99 62.526833 36.473167 Yellow AB 103 145.52748 -42.527477 Yellow OB 125.5 148.40674 -22.906734 yohimbine 234 250.26736 -16.267361 zalcitabine 217.5 190.3217 27.178303 zaltoprofen 131 179.74167 -48.741669 zearalenone 188 206.53349 -18.533487 zeatin 207.5 205.6127 1.8872977 zeaxanthin 215.5 181.37082 34.129177 zidovudine 109 118.14234 -9.1423435 zinc 419.53 394.20108 25.328915 zinc phosphate 900 908.44299 -8.4429712 zinc phosphide 420 406.83386 13.166132 zinc stearate 130 87.74247 42.257526 zinc sulfide 1185 1185 -1.0231815E-11 ziram 250 289.49838 -39.498394 zirconium 1855 1855 0 zolpidem 196 153.42705 42.572948 zomepirac 178.5 148.95111 29.548889 zometapine 182.5 209.14378 -26.643784 zonisamide 161.5 154.68649 6.8135014 zopiclone 178 195.31247 -17.312471 zotepine 90.5 111.19282 -20.692816 zoxazolamine 184.5 202.78903 -18.289032 ____________________________________________________________________ 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:-268 ; 4640 ; 2.01588 ; 1451200 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 9:32:58 AM 9/24/2018 ;