_____________________________________________________________________________ Model of Log_Kow _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 4363 54692.42662 F=254.78084 Mean 1 23221.69773 rsquare=0.97842 Total (corrected) 4362 31470.72889 s=0.42824 Regression 659 30791.62818 46.72478 Residual 3703 679.10071 0.18339 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 0.4705037 0.0296341 15.8771 0 Number of N atoms -0.597241 0.0158226 37.746 0 Number of C atoms 0.414464 0.00728469 56.8952 0 Number of H atoms -0.07171699 0.00457866 15.6633 0 Number of O atoms -0.6090231 0.00945179 64.4347 0 Number of Br atoms 0.5126383 0.0233118 21.9905 0 Number of F atoms 0.1096295 0.0141159 7.76638 9.99748E-15 Number of Cl atoms 0.4509419 0.0155437 29.0112 0 Number of S atoms 0.3224024 0.0349688 9.21973 4.52613E-20 Number of N+ atoms -4.04565 0.0993572 40.7182 0 Number of Na+ atoms-2.661453 0.121325 21.9365 0 Number of P atoms 0.4199349 0.0637926 6.58281 5.16235E-11 Number of I atoms 0.9216578 0.0534492 17.2436 0 Number of Si atoms 0.9327445 0.0721153 12.9341 1.40767E-37 Number of K+ atoms -4.628323 0.283255 16.3398 0 Number of Bi atoms 2.771763 0.312723 8.86331 1.1115E-18 Number of Co atoms 16.22501 1.38601 11.7063 3.44907E-31 Number of Li+ atoms0.9231654 0.143089 6.45169 0.000000000122659 Number of C(H)(H)-C(H)(H) pairs 0.2183218 0.00632584 34.5127 0 Number of C(=O)(OH)-C(H)(NH2) pairs -2.592792 0.175379 14.7839 0 Number of C(H)*C(NO2)* pairs 0.7184243 0.0292234 24.5839 0 Number of C(H)(H)-O(NO2) pairs 2.476957 0.105121 23.5629 0 Number of C(=O)-O pairs 0.7915006 0.0532842 14.8543 0 Number of C(H)!-C(=O)! pairs -0.6046601 0.0373664 16.1819 0 Number of C(H)*C(H)* pairs -0.1004863 0.00752311 13.357 6.49608E-40 Number of C(H)(H)!-N! pairs -0.3719784 0.0156008 23.8436 0 Number of C(H)-N+ pairs 4.213708 0.189163 22.2756 0 Number of C*-N pairs 0.4432617 0.0558907 7.93087 2.74355E-15 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 11.69491 0.430476 27.1674 0 Number of C(H)(H)-C(H)(H)(CH3) pairs 0.5442886 0.0246852 22.0492 0 Number of C(H)-O(NO2) pairs 1.876101 0.128043 14.6521 0 Number of C(H)!=C(NO2)! pairs 1.543272 0.110737 13.9363 3.18095E-43 Number of C*-N(H) pairs 0.3198809 0.0478618 6.68343 2.62806E-11 Number of C(H)!-C(H)(H)(OH) pairs -0.320427 0.0851138 3.76469 0.000168951 Number of C(H)(H)!-C(H)(H)! pairs 0.1043574 0.0210262 4.96322 0.000000719786 Number of C(H)!=C(CH3)! pairs 0.4145578 0.0686394 6.03965 0.00000000167308 Number of C(=O)!-C(H)(H)! pairs -0.4896549 0.0342798 14.2841 2.8026E-45 Number of C(H)-C(CH3) pairs 0.7126371 0.206308 3.45424 0.000557094 Number of C*-C! pairs -0.09836834 0.0430774 2.28352 0.0224474 Number of C(H)(H)-O pairs -0.1385334 0.0237852 5.82435 0.00000000614596 Number of C(H)(H)-N(H) pairs -0.2636344 0.0284315 9.2726 2.78674E-20 Number of C(H)(OH)!-C(H)(OH)! pairs -0.3481986 0.0834713 4.17148 0.0000308516 Number of C(H)!-C(H)(OH)! pairs -0.1792836 0.0416032 4.30937 0.0000167325 Number of C*-O pairs 0.2858472 0.0575066 4.97068 0.000000692762 Number of C(=O)-C(H)(H) pairs -0.2759551 0.0286534 9.63078 9.74006E-22 Number of C(H)(H)-N pairs -0.3143681 0.051724 6.0778 0.00000000132244 Number of C*C(OH)* pairs 0.1781849 0.0416626 4.27686 0.0000193605 Number of C(H)-C(H)(H) pairs 0.1284785 0.0254656 5.04517 0.000000471538 Number of C(H)(H)-C(=O)(CH3) pairs -0.8900093 0.0770412 11.5524 1.9823E-30 Number of C(H)(H)-N(CH3)(CH3) pairs -0.5352969 0.0727507 7.35796 2.21957E-13 Number of C(=O)-N pairs -0.6421596 0.196103 3.27461 0.00106634 Number of C!=N! pairs 0.4652758 0.0480502 9.68311 5.90815E-22 Number of C(=O)(CH3)-O pairs 0.1772566 0.0707854 2.50414 0.0123111 Number of N(H)-S(=O)(=O) pairs 0.7959408 0.0971344 8.19422 3.28222E-16 Number of C(H)(H)-C(CH3)(CH3)(CH3) pairs 1.052265 0.0917325 11.471 4.95329E-30 Number of C(H)(H)-C(H)(H)(OH) pairs -0.4360222 0.0368716 11.8254 8.78158E-32 Number of C(H)!-C(CH3)(CH3)! pairs 0.4636501 0.0427668 10.8414 4.83515E-27 Number of C!-C(H)! pairs -0.2598865 0.0352471 7.37327 1.9817E-13 Number of C(=O)-O- pairs -0.8311707 0.0767893 10.824 5.81241E-27 Number of C(H)(H)!-C(H)(CH3)! pairs 0.1916949 0.0348504 5.50051 0.0000000400359 Number of C!-C(H)(H)! pairs -0.0647788 0.0247883 2.61328 0.00899864 Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -0.9035279 0.179284 5.03966 0.000000485242 Number of Cl- atoms-1.833537 0.440343 4.16388 0.0000318925 Number of Cl- 2.06912 0.452598 4.57165 0.00000497286 Number of C(H)-C(H)(H)(CH3) pairs 0.4350305 0.0626646 6.9422 4.42977E-12 Number of C(H)*N* pairs -0.1633555 0.0261082 6.25687 0.00000000043053 Number of C*-C(=O)(OH) pairs 0.4621973 0.0582943 7.92869 2.79139E-15 Number of C*-C(CH3)(CH3)(CH3) pairs 0.7213718 0.0887559 8.12759 5.6513E-16 Number of C-C(H)(H) pairs -0.2172406 0.0620746 3.49967 0.000470497 Number of C(H)!-N(H)! pairs -0.230883 0.0486116 4.74955 0.00000210418 Number of N!-S! pairs -4.057236 0.974462 4.16357 0.0000319364 Number of N=N pairs0.9104178 0.127778 7.12497 1.21225E-12 Number of C*C(NO2)* pairs 0.9209898 0.117772 7.82008 6.57311E-15 Number of C(NH2)*C(NO2)* pairs 3.220544 0.703183 4.57995 0.00000478045 Number of C(H)!-C(OH)! pairs -0.4291209 0.0679206 6.31798 0.000000000291501 Number of C(OH)!-C(H)(H)! pairs -0.2337622 0.0509886 4.5846 0.00000467594 Number of C(H)(H)!-C(H)(OH)! pairs -0.5547217 0.0576481 9.62254 1.05357E-21 Number of C(H)(H)-O(CH3) pairs -0.4347911 0.194115 2.23986 0.0251501 Number of C(H)(H)(CH3)-N! pairs 0.6718526 0.101731 6.60419 4.47613E-11 Number of C*-S(=O)(=O)(OH) pairs -1.392741 0.217767 6.39556 0.000000000176772 Number of O-P(=O)(OH)(OH) pairs 1.816677 0.170415 10.6603 3.2716E-26 Number of C(H)(H)-C(H)(NH2) pairs -0.249114 0.0975371 2.55404 0.0106817 Number of C(=O)!-C(H)(OH)! pairs -0.7790413 0.224194 3.47485 0.000516107 Number of C(#N)-C(H)(H) pairs -0.8562324 0.100843 8.49075 2.77901E-17 Number of C(H)(H)-N(H)(CH3) pairs -1.740849 0.401396 4.33699 0.0000147712 Number of C(=O)-O(CH3) pairs 0.8300536 0.11765 7.05525 1.99479E-12 Number of C(H)!-N(CH3)! pairs -0.1831481 0.0762743 2.40118 0.016384 Number of C(H)(H)-C(H)(H)(NH2) pairs -0.4694225 0.0817095 5.74502 0.00000000981661 Number of C(=O)(OH)-C(H)(NH2)(CH3) pairs -2.278995 0.303653 7.50525 7.38945E-14 Number of N-O pairs0.5339161 0.110904 4.81422 0.00000152781 Number of C*-C(H)(OH) pairs -0.3533496 0.0673425 5.24705 0.000000161886 Number of C(H)(H)!-N(CH3)! pairs -0.3699453 0.0387079 9.55737 1.95585E-21 Number of C(Cl)!-C(Cl)! pairs -0.3139589 0.0339058 9.25974 3.13639E-20 Number of C(H)(H)-C(H)(CH3)(CH3) pairs 0.6812217 0.0502663 13.5523 5.14333E-41 Number of C(OH)*C(NO2)* pairs 1.05691 0.144802 7.29898 3.42791E-13 Number of C(H)=C(CH3)(CH3) pairs 0.3856027 0.081394 4.73748 0.00000223268 Number of C(H)(H)-S(=O) pairs -1.105251 0.219881 5.02659 0.0000005193 Number of C(H)!-C(=O)(CH3) pairs -0.5574296 0.159181 3.50185 0.000466663 Number of C(H)*N(H)* pairs -0.4746174 0.116681 4.06765 0.0000483289 Number of C(CH3)=C(H)(H) pairs 0.2234869 0.0759346 2.94315 0.00326602 Number of C(NH2)=N(H) pairs -0.2531801 0.0752563 3.36424 0.00077418 Number of C(H)(CH3)-C(H)(H)(CH3) pairs 0.5398516 0.0661402 8.16223 4.26273E-16 Number of C(F)!-C(CH3)! pairs -0.8191847 0.125447 6.5301 7.32471E-11 Number of O(CH3)-P(=S) pairs 0.5707279 0.0508207 11.2302 7.18761E-29 Number of N(CH3)-S(=O)(=O) pairs 3.174184 0.481085 6.59797 0.000000000046662 Number of C(H)(OH)!-C(H)(NH2)! pairs -0.8772408 0.11353 7.72693 1.35804E-14 Number of C(=O)(OH)-C(H)(H)(NH2) pairs -2.372386 0.303754 7.81022 7.10097E-15 Number of C(CH3)!-N(CH3)! pairs -1.050856 0.182389 5.76163 0.00000000890435 Number of C(NH2)!-C(=O)(OH) pairs -6.642895 1.54475 4.30031 0.0000174289 Number of C(H)(H)!-N(H)! pairs -0.4796208 0.0454056 10.563 9.03161E-26 Number of C(H)(H)!-C(H)(NH2)! pairs -0.3963455 0.0781868 5.06921 0.000000416017 Number of C(H)(H)(CH3)-N* pairs 5.4095 1.01034 5.35413 0.0000000903873 Number of C*-C(H)(CH3)(CH3) pairs 0.7090563 0.0953122 7.4393 1.21223E-13 Number of N+(H)(H)(H)(H) 12.86475 0.452593 28.4246 0 Number of C(H)(H)-C(H)(CH3) pairs 0.2651626 0.0619942 4.27722 0.0000193294 Number of C(H)(OH)-C(H)(CH3) pairs -0.5000074 0.149568 3.34301 0.000835725 Number of C(H)(OH)-C(H)(OH) pairs -0.2046451 0.063646 3.21537 0.00131229 Number of C(H)(H)-C(H)(H)(NO2) pairs 1.742809 0.177035 9.84446 1.24462E-22 Number of N(=O)-O pairs 2.137511 0.216653 9.86607 1.00844E-22 Number of H(Cl)_salt 8.992864 2.00003 4.49637 0.00000709163 Number of C(H)(=O)-N(H) pairs 0.9726518 0.326835 2.97597 0.00293664 Number of N*P* pairs 0.8098897 0.0862069 9.39472 9.00225E-21 Number of C(H)(OH)-C(H)(H)(OH) pairs -0.3859968 0.0836175 4.61622 0.00000402023 Number of O!-O! pairs 1.411238 0.265686 5.31169 0.000000114025 Number of O-P(=S) pairs 0.6649696 0.0375262 17.7202 0 Number of N=N+ pairs 5.477923 0.456536 11.9989 1.17048E-32 Number of N=N(#N) pairs 1.700377 0.259852 6.54364 6.69711E-11 Number of C(H)(CH3)-N pairs 2.441861 0.883627 2.76345 0.00574334 Number of C(NO2)!=N! pairs 1.842465 0.307504 5.99168 0.0000000022442 Number of C(H)(H)-N+ pairs -0.3851179 0.106939 3.60128 0.000320179 Number of C*=N! pairs 0.6407917 0.124176 5.16034 0.00000025746 Number of C(=O)(NH2)-O pairs 0.4818724 0.100487 4.79539 0.00000167768 Number of C(H)(H)!-N+(CH3)(CH3)! pairs -2.797523 0.424113 6.59618 4.72209E-11 Number of C!-C(CH3)(CH3)(CH3) pairs 0.6694599 0.179446 3.7307 0.00019338 Number of C!=C(OH)! pairs -0.3096971 0.110539 2.8017 0.00510589 Number of C(H)(H)-Sn pairs -2.263338 0.168179 13.4579 1.75979E-40 Number of C(Cl)*C(NO2)* pairs 0.7204241 0.066175 10.8867 2.98228E-27 Number of C(H)(CH3)(CH3)-N! pairs 0.8653185 0.230088 3.76081 0.000171582 Number of C(=O)-S pairs 2.10937 0.478067 4.41229 0.0000104753 Number of C#C(H) pairs -0.5025449 0.0819574 6.13178 0.000000000945898 Number of C(H)!-C(H)(CH3) pairs 0.8171144 0.115061 7.10157 1.43362E-12 Number of C(H)(CH3)-C(H)(CH3)(CH3) pairs 1.175177 0.115195 10.2016 3.63487E-24 Number of C(H)!-C(H)(CH3)(CH3) pairs 0.8834094 0.118499 7.45503 1.07767E-13 Number of C(H)(OH)-C(H)(NH2)(CH3) pairs -1.190953 0.224575 5.30314 0.000000119458 Number of C(H)(H)!-S(=O)(=O)! pairs -0.3558923 0.117794 3.02131 0.00253144 Number of C*S(=O)(=O)* pairs 0.683096 0.206438 3.30896 0.000944031 Number of N-N(=O) pairs 1.885544 0.325055 5.8007 0.00000000707116 Number of C(H)(H)-P pairs -1.730448 0.112675 15.3578 0 Number of C(H)(H)(OH)-N(H) pairs -1.238747 0.320209 3.86856 0.000111076 Number of O-Co pairs -8.211984 0.727892 11.2819 4.06801E-29 Number of C(H)(H)!-N(NO2)! pairs 0.9508267 0.0739919 12.8504 4.00272E-37 Number of N(H)-O(CH3) pairs 2.208908 0.452995 4.87623 0.0000011198 Number of C(H)*N(CH3)* pairs -0.9161606 0.19451 4.7101 0.00000255296 Number of C*-As(Cl)(Cl) pairs -8.654062 1.08374 7.9854 1.77703E-15 Number of C(H)(CH3)(NO2)(NO2) 3.371758 0.430095 7.83956 5.64171E-15 Number of C*-N+(CH3)(CH3) pairs -1.686076 0.452103 3.72941 0.000194366 Number of C(CH3)*C(NO2)* pairs 0.7989691 0.174417 4.58079 0.00000476139 Number of C*-S(=O)(CH3) pairs -1.5837 0.256934 6.16385 0.000000000774163 Number of C(H)(H)-S(=O)(=O)(CH3) pairs -1.298412 0.3147 4.12587 0.0000376219 Number of C!-C(H)(H)(NH2) pairs 1.867417 0.913343 2.04459 0.0409548 Number of C(H)!-O(NO2) pairs 1.237924 0.195542 6.33073 0.000000000268604 Number of C(H)(CH3)!-N(H)! pairs -0.5648835 0.176544 3.19968 0.00138565 Number of C(H)(H)-C(NH2)(CH3) pairs -2.134278 0.304294 7.01387 2.67515E-12 Number of C*C-* pairs 7.10064 0.547951 12.9585 1.03581E-37 Number of O(CH3)(NO2) 2.25877 0.429335 5.26109 0.000000150068 Number of C(H)!-C(=O)(NH2) pairs -0.8808377 0.262719 3.35278 0.000806869 Number of N!-S(=O)(=O)(CH3) pairs 3.310424 0.441897 7.49139 8.20216E-14 Number of C(NH2)*N+(=O)* pairs 2.6258 0.223176 11.7656 1.74853E-31 Number of C(H)!-N+* pairs 3.900622 0.644147 6.05549 0.00000000151769 Number of C(H)=N(OH) pairs 9.072621 1.6794 5.40229 0.0000000692981 Number of C(H)(H)-S(=O)(CH3) pairs -1.603112 0.43333 3.69952 0.000218672 Number of C(H)(OH)-C(H)(H)(NH2) pairs -1.295917 0.221199 5.85861 0.00000000501114 Number of C*-As(=O) pairs -7.80905 1.08381 7.20515 6.79779E-13 Number of C(=O)(OH)-O- pairs 1.876767 0.438067 4.2842 0.0000187352 Number of C(H)!-C(CH3)(CH3)(CH3) pairs 0.8569875 0.308779 2.77541 0.00553675 Number of S-Hg pairs -1.285515 0.467685 2.74868 0.00600823 Number of C*-P(=O) pairs -0.7461902 0.145392 5.13228 0.000000298703 Number of Zn-- atoms 2.362402 0.489702 4.82417 0.00000145385 Number of O-Sn pairs 4.759253 0.349516 13.6167 2.21083E-41 Number of C(=O)(NH2)-P(=O) pairs -5.44349 0.517912 10.5105 1.55747E-25 Number of C(H)(H)-C(=O)(NH2) pairs -0.6781799 0.0959647 7.06697 1.83519E-12 Number of C*C(H)* pairs -0.06920478 0.00898551 7.70182 1.64917E-14 Number of C(=O)(CH3)-N(H) pairs -0.8108527 0.17975 4.511 0.00000662193 Number of C*-C(=O)(CH3) pairs -0.4524214 0.105459 4.29001 0.0000182533 Number of C*-O(CH3) pairs 0.4131714 0.0507621 8.13937 5.13529E-16 Number of C*-C(H)(H)! pairs -0.3393832 0.0622742 5.44982 0.0000000532011 Number of C(=O)*O* pairs -1.459135 0.302132 4.82946 0.00000141597 Number of C*-C(H)(H)(CH3) pairs 0.3068524 0.0694433 4.41875 0.0000101683 Number of Hg atoms -1.000916 0.175335 5.70859 0.0000000121477 Number of C(H)!-C(CH3)! pairs -0.1947031 0.0274738 7.08686 1.59252E-12 Number of C(CH3)!-C(=O)(OH) pairs 1.158285 0.283373 4.08749 0.0000443913 Number of C(Br)(=O)(CH3) -1.368841 0.429232 3.18905 0.00143753 Number of C(Cl)(=O)(CH3) -1.397144 0.428841 3.25796 0.00113077 Number of C(F)(=O)(CH3) -1.375832 0.428948 3.20745 0.00134884 Number of C(H)(H)!-O! pairs -0.260596 0.0340836 7.64578 2.53844E-14 Number of C(CH3)*N+(=O)* pairs 2.643987 0.448858 5.89048 0.00000000414054 Number of C-C(=O)(OH) pairs 1.030336 0.258919 3.97938 0.0000702185 Number of C*-N(CH3)(CH3) pairs 0.395234 0.0782794 5.04902 0.000000462201 Number of C(H)-C(H)(=O) pairs -0.7753823 0.162689 4.76604 0.00000193997 Number of C*-O! pairs 0.6108863 0.0560992 10.8894 2.89626E-27 Number of C(CH3)(CH3)!-O! pairs -0.6961378 0.172096 4.04505 0.0000532167 Number of C(H)-C(#N) pairs -0.4521518 0.11882 3.80535 0.000143547 Number of C(OH)!-O! pairs 0.7549226 0.151936 4.96869 0.000000699888 Number of O-P(=O) pairs 0.3489425 0.0465639 7.49385 8.0521E-14 Number of C(=O)-C(CH3)(CH3)(CH3) pairs 0.4237131 0.143792 2.9467 0.00322884 Number of C(=O)-C(H)(NH2) pairs -0.8712981 0.155575 5.60051 0.0000000226864 Number of C(H)!-C(H)(H)(CH3) pairs 0.5857633 0.130866 4.47607 0.000007797 Number of C*-C(=O)(NH2) pairs -0.393678 0.107104 3.67567 0.000240081 Number of C(H)(H)(OH)-C(H)(NH2)(CH3) pairs -1.074309 0.303767 3.53663 0.000409488 Number of N-S pairs0.9179026 0.192142 4.7772 0.00000183591 Number of C*-C(H)(H)(OH) pairs -0.4222054 0.126662 3.33333 0.000865273 Number of C(H)(H)-C(H)(OH)(CH3) pairs -0.2859159 0.0627077 4.5595 0.00000526805 Number of C(H)(H)-C(H)(=O) pairs -0.5176783 0.0765195 6.76531 1.50648E-11 Number of C(H)-C(H)(H)(OH) pairs -0.7470297 0.117198 6.37408 0.000000000203141 Number of C(CH3)-C(H)(H) pairs 0.5757787 0.139064 4.1404 0.0000353259 Number of C*-S(=O)(=O)! pairs 0.8394573 0.195738 4.28868 0.000018363 Number of C(Cl)*N* pairs 0.1487914 0.0471944 3.15273 0.00162847 Number of C(#N)-C(H)(H)(NH2) pairs -1.245257 0.42927 2.90087 0.00373993 Number of C*-C(#N) pairs -0.1825967 0.0860178 2.12278 0.0338285 Number of C!-C(=O)(OH) pairs 0.444197 0.0960022 4.62695 0.00000381861 Number of H+ atoms 1.61192 0.171402 9.4043 8.23373E-21 Number of C!-C(H)(H)(CH3) pairs 0.362543 0.0796057 4.55424 0.00000540104 Number of C(=O)-C(H)(H)(NH2) pairs -0.8827089 0.249774 3.53402 0.000413528 Number of C*-C(H)(H)(NH2) pairs -0.5605455 0.153251 3.65769 0.000257504 Number of C(H)(H)(NH2)-C(H)(H)(NH2) pairs -1.660232 0.317337 5.23177 0.000000175773 Number of C(=O)(CH3)-O- pairs -1.891725 0.264355 7.156 9.69824E-13 Number of C(H)(=O)-O- pairs -1.290681 0.196373 6.57261 5.52516E-11 Number of C!=C(H)* pairs -1.555545 0.472534 3.29192 0.00100296 Number of C(H)(CH3)-N(H) pairs -0.2114185 0.10783 1.96067 0.0499815 Number of C!=N pairs 0.6433214 0.107768 5.96948 0.00000000256902 Number of C(OH)*C(=O)* pairs -0.5854468 0.120691 4.85078 0.00000127264 Number of C(NO2)!-N(CH3)! pairs -0.6784194 0.330591 2.05214 0.0402158 Number of C(H)=N(#N) pairs 1.333677 0.435652 3.06134 0.00221691 Number of C!=C(NO2)! pairs 1.143525 0.482854 2.36826 0.0179152 Number of C-C(H)(H)(OH) pairs -0.5426813 0.129978 4.17519 0.000030355 Number of O!-Si(CH3)(CH3)! pairs 0.428079 0.110934 3.85886 0.000115564 Number of C*=N(OH) pairs 1.853559 0.431021 4.3004 0.000017422 Number of C(H)(Cl)!-C(H)(Cl)! pairs -0.1968813 0.0434199 4.53436 0.00000593287 Number of C(H)(H)(CH3)-N+ pairs 0.5475691 0.151366 3.61751 0.000300823 Number of C!-O- pairs -2.479763 0.332053 7.46797 9.78049E-14 Number of C(H)(H)(CH3)-C(H)(H)(CH3) pairs 1.468312 0.428958 3.42297 0.000625108 Number of O(H)(H)_hydride -1.196758 0.306931 3.89911 0.0000979992 Number of C(H)(OH)-C(Cl)(Cl)(Cl) pairs -0.5844123 0.163865 3.56642 0.000365774 Number of C(F)(F)(F)-O pairs 1.301888 0.26245 4.96053 0.000000729771 Number of C!=N+! pairs 2.642279 0.449417 5.87935 0.00000000442651 Number of C(Cl)!=C(NO2)! pairs 1.599807 0.429906 3.72129 0.000200702 Number of C(Cl)(Cl)(Cl)(NO2) 1.62635 0.430822 3.775 0.000162138 Number of Cu++ atoms -2.077048 0.445229 4.66512 0.00000317665 Number of C*=N+(CH3)(CH3) pairs -1.843967 0.362286 5.0898 0.000000373522 Number of C*-N+(CH3)(CH3)(CH3) pairs 2.931245 0.588045 4.98473 0.000000644559 Number of O-P pairs1.068734 0.216513 4.93613 0.000000826636 Number of C(Cl)=C(H)(Cl) pairs 1.240453 0.452692 2.74017 0.00616577 Number of N(Cl)(Cl)-S(=O)(=O) pairs -1.328342 0.429909 3.08982 0.00201539 Number of K+ 1.478691 0.383569 3.85509 0.000117354 Number of C(OH)-C(Cl)(Cl)(Cl) pairs -1.818451 0.444209 4.09368 0.0000432254 Number of C(H)(H)(CH3)-C(CH3)(CH3)(CH3) pairs 1.536173 0.429241 3.57881 0.000348917 Number of C(H)(CH3)(CH3)-C(H)(CH3)(CH3) pairs 1.446173 0.429241 3.36914 0.000760582 Number of C(H)(CH3)-C(H)(H)(OH) pairs -0.4034261 0.15527 2.59823 0.00940206 Number of S(=O)(=O)(CH3)(CH3) -1.343441 0.429623 3.12702 0.00177749 Number of S(=O)(CH3)(CH3) -1.892464 0.429458 4.40664 0.0000107508 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs -1.584863 0.42898 3.69449 0.000223025 Number of C(H)(=O)-N! pairs -1.795567 0.491129 3.656 0.000259199 Number of C(H)(=O)-C(H)(=O) pairs -1.618371 0.429056 3.77193 0.000164136 Number of O--P(=O)(OH) pairs 1.774249 0.458699 3.868 0.000111331 Number of C(CH3)!-C(H)(CH3)(CH3) pairs -1.533588 0.265934 5.7668 0.00000000863754 Number of C!=N(NO2) pairs 1.302801 0.436377 2.98549 0.00284695 Number of C(=S)-C(H)(H) pairs -1.984266 0.433856 4.57356 0.00000492804 Number of C(H)(CH3)(CH3)(CH3) 1.338312 0.303824 4.40489 0.0000108376 Number of C(H)(CH3)(CH3)-C(CH3)(CH3)(CH3) pairs 1.838844 0.429465 4.2817 0.0000189453 Number of N+(CH3)(CH3)-O- pairs 2.746147 0.44292 6.20009 0.000000000616548 Number of C(H)(H)(OH)(OH) -1.301733 0.429078 3.03379 0.00242923 Number of S(=O)(=O)(OH)(CH3) -1.485897 0.430248 3.45358 0.000558454 Number of C(=O)=N pairs 0.7611164 0.136462 5.57749 0.000000025877 Number of N(=O)-O(CH3) pairs 1.983382 0.429041 4.62283 0.00000389486 Number of C(CH3)(CH3)(CH3)(NO2) 1.473557 0.428823 3.43628 0.00059527 Number of N(=O)(=O)(OH) 1.753699 0.429543 4.08271 0.0000453101 Number of C(H)(H)(CH3)-C(H)(CH3)(NO2) pairs 1.503557 0.428823 3.50624 0.000459064 Number of C(H)=C(H)(NO2) pairs 1.036099 0.30507 3.39627 0.000689219 Number of C(NH2)-N(H)(NO2) pairs 1.956057 0.435909 4.48731 0.00000739857 Number of N(=O)(#N)1.572472 0.429601 3.6603 0.000254898 Number of C(OH)!-C(OH)(CH3)! pairs 1.000374 0.37823 2.64488 0.00820121 Number of C(H)(CH3)-C(CH3)(CH3)(CH3) pairs 0.7108154 0.250986 2.8321 0.00464559 Number of Na atoms -1.87271 0.429441 4.36081 0.0000132571 Number of C(H)(CH3)!-Al(H)! pairs 0.3512376 0.108247 3.24477 0.00118433 Number of C(H)-N+(H)(H)(H) pairs 1.840147 0.456745 4.02883 0.0000570097 Number of C!-C(H)(CH3)(CH3) pairs 0.3417015 0.125013 2.73332 0.00629519 Number of C*C(Cl)* pairs -0.3211675 0.0454876 7.06054 1.92115E-12 Number of C*O* pairs 0.3112545 0.0703609 4.42369 0.00000993955 Number of C(=O)-C(H)(H)(Cl) pairs -0.2778396 0.130618 2.12711 0.0334669 Number of C!-C(=O)(CH3) pairs -0.8037886 0.363828 2.20925 0.0272087 Number of C*C(NH2)* pairs 0.1667742 0.049685 3.35663 0.000795738 Number of C-C* pairs -0.6182304 0.153827 4.01901 0.00005943 Number of C(H)-C(=O)(NH2) pairs -0.5918495 0.216498 2.73374 0.00628715 Number of C(H)!-C(H)(H) pairs 0.1261952 0.0472043 2.67338 0.00753702 Number of C(H)-C(H)(CH3)(CH3) pairs 0.4180684 0.130628 3.20044 0.00138202 Number of C(H)-C(H)! pairs -0.2240082 0.0845734 2.64868 0.00810968 Number of C(H)(OH)!-N+(H)(H)! pairs -3.906942 0.856629 4.56083 0.00000523487 Number of C(=S)=N pairs 0.7348199 0.199038 3.69186 0.000225344 Number of C*C(I)* pairs -0.3639524 0.130504 2.78881 0.00531309 Number of C(F)*C(H)* pairs -0.1227218 0.0288441 4.25465 0.0000213767 Number of C(H)!-C(H)(H)(NH2) pairs -54.59656 6.91774 7.89226 3.72513E-15 Number of C*=N(H) pairs -2.327531 0.647948 3.59216 0.000331568 Number of Sn atoms -1.353088 0.272462 4.96615 0.000000709048 Number of C(H)(H)-N+(H)(H) pairs 0.9193982 0.225241 4.08183 0.0000454813 Number of C(H)(H)(CH3)-N+! pairs 0.7485086 0.277499 2.69733 0.00701659 Number of C(H)(OH)(CH3)-C(H)(OH)(CH3) pairs -1.123642 0.428968 2.61941 0.00883878 Number of C(#N)-N(H) pairs 1.23539 0.43497 2.84017 0.00452978 Number of C(H)(CH3)!-C(CH3)(CH3)! pairs 0.6482616 0.132418 4.89555 0.00000101572 Number of N(CH3)!-O! pairs 1.397458 0.443228 3.15291 0.00162748 Number of C(OH)(CH3)-P(=O)(OH)(OH) pairs 0.9404384 0.222583 4.2251 0.0000243708 Number of C(F)(F)-C(F)(F)(F) pairs 0.7001091 0.1531 4.57289 0.00000494372 Number of N-P(=O) pairs -1.412312 0.331526 4.26003 0.0000208704 Number of C(H)!-C(H)(NH2) pairs 1.217003 0.319915 3.80415 0.000144242 Number of C(H)(OH)-C(=O)(OH) pairs 0.3900634 0.137998 2.82658 0.00472625 Number of C(H)!-N+(CH3)! pairs -1.025959 0.247889 4.13878 0.0000355743 Number of C(H)(Cl)!-O! pairs -0.7888778 0.219126 3.60011 0.000321623 Number of C(H)(H)=N pairs 1.116605 0.436123 2.5603 0.0104916 Number of N(#N) 1.310718 0.429663 3.05057 0.0022978 Number of C(H)(H)(CH3)-C(H)(H)(NO2) pairs 1.441005 0.428837 3.36026 0.000785378 Number of O(=O) 1.397542 0.429323 3.25522 0.00114168 Number of S!-Zn! pairs -0.6291216 0.238215 2.64098 0.00829608 Number of C(H)!=N+! pairs -2.032158 0.491087 4.13808 0.0000356826 Number of C*C* pairs -0.05731568 0.0122304 4.68634 0.00000286609 Number of C(=O)-C(H)(OH)(CH3) pairs -1.255146 0.154276 8.13573 5.2898E-16 Number of C(H)!-S(CH3) pairs 2.341437 0.42443 5.51667 0.0000000365487 Number of C(H)!-S! pairs -0.2661709 0.0631307 4.21619 0.0000253499 Number of C*-N(H)! pairs 0.2613933 0.049099 5.3238 0.000000106728 Number of C(H)*C(=O)* pairs -0.6106073 0.0971586 6.28464 0.000000000360751 Number of C(#N)-S- pairs -13.16376 0.684082 19.243 0 Number of O-As(=O) pairs -0.8917173 0.214831 4.15078 0.0000337672 Number of C(H)-C(=O)(CH3) pairs -0.6955268 0.157597 4.41332 0.0000104257 Number of C(H)!-C(OH)(CH3) pairs -1.006936 0.318403 3.16246 0.00157516 Number of C!-N(CH3) pairs 1.976375 0.691689 2.85732 0.00429261 Number of C(=O)(CH3)-C(H)(H)(Cl) pairs -1.179854 0.428757 2.7518 0.00595138 Number of S-Fe pairs -1.299188 0.146987 8.83881 1.37911E-18 Number of O--S(=O)(=O)(OH) pairs -1.488752 0.474277 3.13899 0.00170661 Number of N!-P(=S) pairs 0.4235524 0.147638 2.86885 0.00413944 Number of C*-C(=S) pairs -0.9145434 0.434462 2.105 0.0353484 Number of C(=O)-C(H)! pairs -0.4893366 0.111557 4.38645 0.0000117936 Number of C(H)(H)!-C(CH3)(CH3)! pairs 0.2818566 0.0600909 4.69051 0.00000280865 Number of C(H)-C(Cl)(=O) pairs -1.171608 0.428825 2.73213 0.00631789 Number of B(OH)(OH)(OH) 1.280772 0.429672 2.98081 0.0028907 Number of N-(Cl)-S(=O)(=O) pairs 1.095758 0.317044 3.45617 0.000553137 Number of C(=O)-C(Cl)(Cl)(Cl) pairs -0.5614625 0.157677 3.56084 0.000373617 Number of C*-C(OH)! pairs 0.5255029 0.246121 2.13514 0.0328049 Number of C(=O)-N(H) pairs 0.07356934 0.029026 2.5346 0.0112921 Number of C(H)(H)!-N(NH2)! pairs 1.365251 0.429886 3.17584 0.00150444 Number of C(H)(H)-C(H)(OH) pairs -0.1482294 0.0356489 4.15804 0.000032716 Number of C(H)-C(H)(NO2) pairs 1.214387 0.430737 2.81932 0.00483424 Number of C(=O)(CH3)-N(CH3)(CH3) pairs -1.061831 0.428747 2.47659 0.0133019 Number of N atoms crossed with Number of N atoms 0.02081506 0.00249883 8.32993 1.0712E-16 Number of N atoms crossed with Number of C atoms -0.00694126 0.000931793 7.44936 1.12438E-13 Number of N atoms crossed with Number of O atoms 0.01363477 0.0030003 4.54446 0.00000565656 Number of N atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs -0.1536884 0.0220351 6.97471 3.52605E-12 Number of N atoms crossed with Number of C(H)*C(NH2)* pairs -0.06689064 0.0214603 3.11695 0.00183923 Number of N atoms crossed with Number of C!-C(H)! pairs 0.06952374 0.019384 3.58666 0.000338614 Number of N atoms crossed with Number of N!-S! pairs 0.8056383 0.160251 5.02736 0.000000517224 Number of N atoms crossed with Number of C(NH2)*C(NO2)* pairs -0.8323959 0.231238 3.59974 0.000322074 Number of N atoms crossed with Number of C(H)(H)-N(H)(CH3) pairs 1.030675 0.34596 2.97917 0.00290619 Number of N atoms crossed with Number of C(H)(H)-C(H)(CH3)(CH3) pairs -0.08505647 0.0147427 5.76941 0.00000000850565 Number of N atoms crossed with Number of N+(H)(H)(H)(H) 2.038248 0.292551 6.96716 3.71816E-12 Number of N atoms crossed with Number of C-C(H) pairs -0.3877529 0.0859516 4.51129 0.00000661282 Number of N atoms crossed with Number of C*-S(=O)(CH3) pairs 0.8189903 0.259011 3.16199 0.00157769 Number of N atoms crossed with Number of C(=O)(CH3)-N(H) pairs 0.2571103 0.0944568 2.72199 0.00651482 Number of N atoms crossed with Number of C!-C(=O)! pairs 0.1537013 0.0297199 5.17166 0.000000242422 Number of N atoms crossed with Number of C!-C(=O)(CH3) pairs -1.33262 0.356401 3.7391 0.000187046 Number of N atoms crossed with Number of C*-O- pairs -1.742127 0.397808 4.37932 0.0000121842 Number of N atoms crossed with Number of C(=O)(OH)-C(H)(Cl)(Cl) pairs -3.757164 0.614751 6.11168 0.00000000107197 Number of C atoms crossed with Number of C(H)!-C(H)! pairs -0.03521378 0.00506388 6.95392 4.08063E-12 Number of C atoms crossed with Number of C(H)(H)-O pairs 0.007072119 0.00314468 2.24892 0.0245675 Number of C atoms crossed with Number of C(H)(H)-S(=O)(=O)(OH) pairs 6.767066 2.01621 3.35633 0.000796587 Number of C atoms crossed with Number of C(=O)(CH3)-O pairs -0.06189679 0.00968617 6.39022 0.000000000182991 Number of C atoms crossed with Number of C(H)(H)-O(CH3) pairs -0.03465322 0.00906951 3.82085 0.000134846 Number of C atoms crossed with Number of C!-C(H)(=O) pairs -0.09483526 0.0156203 6.07128 0.00000000137684 Number of C atoms crossed with Number of C(NH2)!-C(=O)(OH) pairs 0.9849141 0.303095 3.24952 0.00116477 Number of C atoms crossed with Number of C(CH3)(CH3)-C(H)(H)(CH3) pairs 0.06709886 0.0102132 6.56984 5.62811E-11 Number of C atoms crossed with Number of H(Cl)_salt -0.7662609 0.169021 4.53352 0.00000595642 Number of C atoms crossed with Number of C(H)(CH3)-N pairs -0.1692669 0.0526929 3.21233 0.00132622 Number of C atoms crossed with Number of C(H)(H)!-N+(CH3)(CH3)! pairs 0.2618497 0.0402385 6.50744 0.000000000085068 Number of C atoms crossed with Number of C(=O)-S pairs -0.1168423 0.0369438 3.16271 0.00157382 Number of C atoms crossed with Number of O!-Si(CH3)(CH3)! pairs -0.02871613 0.010584 2.71317 0.00669053 Number of C atoms crossed with Number of C!-C(=O)! pairs -0.02427636 0.00369358 6.57258 5.52648E-11 Number of C atoms crossed with Number of C(H)(H)(CH3)-S(=O)(=O) pairs -0.06142147 0.0160794 3.81988 0.000135374 Number of H atoms crossed with Number of H atoms 0.0001049856 0.0000331245 3.16942 0.00153798 Number of H atoms crossed with Number of S atoms -0.007304046 0.00173759 4.20356 0.0000268017 Number of H atoms crossed with Number of C*N* pairs 0.01274145 0.00115653 11.0169 7.35407E-28 Number of H atoms crossed with Number of C(H)!-C(H)! pairs 0.01172765 0.00308065 3.80687 0.000142667 Number of H atoms crossed with Number of C(H)(H)!-C(H)(H)! pairs 0.003916132 0.000881677 4.44168 0.00000914676 Number of H atoms crossed with Number of C(H)(H)-O pairs -0.005160269 0.00151273 3.41122 0.0006526 Number of H atoms crossed with Number of C(H)*C(NH2)* pairs 0.008612527 0.00291849 2.95102 0.0031841 Number of H atoms crossed with Number of C(=O)-N pairs 0.02385726 0.00820249 2.90854 0.00364957 Number of H atoms crossed with Number of C(=O)(CH3)-O pairs 0.04115639 0.00723463 5.68881 0.0000000136301 Number of H atoms crossed with Number of C*C(F)* pairs -0.02953869 0.00531711 5.55541 0.0000000293447 Number of H atoms crossed with Number of C(H)(H)(CH3)-N* pairs -0.4183748 0.0760944 5.4981 0.0000000405834 Number of H atoms crossed with Number of C(H)(H)-C(H)(CH3) pairs -0.004541834 0.0015475 2.93495 0.00335346 Number of H atoms crossed with Number of C*-C(OH) pairs -0.01010694 0.00335382 3.01356 0.00259683 Number of H atoms crossed with Number of C(H)(H)-N+(CH3)(CH3) pairs -0.0222692 0.00314806 7.07395 1.74625E-12 Number of H atoms crossed with Number of C*-N! pairs 0.003367952 0.00158865 2.12001 0.0340619 Number of H atoms crossed with Number of C(CH3)-C(H)(H) pairs -0.01734799 0.00410296 4.22817 0.0000240428 Number of H atoms crossed with Number of C*C(Cl)* pairs 0.02429305 0.00406266 5.97959 0.00000000241577 Number of H atoms crossed with Number of C*O* pairs -0.02083479 0.00512966 4.06163 0.000049586 Number of O atoms crossed with Number of Na+ atoms 0.1846884 0.031876 5.79397 0.00000000735836 Number of O atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs 0.2273995 0.0490558 4.63553 0.00000366425 Number of O atoms crossed with Number of C*N* pairs -0.03948297 0.00594857 6.63739 3.58375E-11 Number of O atoms crossed with Number of C(H)!-C(H)! pairs 0.04358404 0.00591638 7.36667 2.08093E-13 Number of O atoms crossed with Number of C(H)(H)!-C(H)(H)! pairs -0.02252476 0.0042941 5.24551 0.000000163234 Number of O atoms crossed with Number of C(H)!=C(CH3)! pairs -0.2040421 0.0321171 6.35307 0.000000000232641 Number of O atoms crossed with Number of C(H)-C(CH3) pairs -0.3031666 0.0765167 3.9621 0.0000754816 Number of O atoms crossed with Number of C(H)(H)-S(=O)(=O)(OH) pairs -4.56895 1.22579 3.72734 0.000195966 Number of O atoms crossed with Number of C*-O pairs -0.02890365 0.0118279 2.44367 0.0145779 Number of O atoms crossed with Number of C(H)(H)-N pairs 0.07196361 0.0136459 5.27363 0.000000140226 Number of O atoms crossed with Number of C*C(OH)* pairs 0.0211588 0.00595909 3.55068 0.000388298 Number of O atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs -0.3821683 0.0579468 6.59516 4.75447E-11 Number of O atoms crossed with Number of C(H)(H)-N(CH3) pairs -0.1675343 0.0220321 7.60412 3.49135E-14 Number of O atoms crossed with Number of O-S(=O)(=O) pairs 0.2618885 0.0341161 7.6764 2.00629E-14 Number of O atoms crossed with Number of C(H)(H)-N+(CH3)(CH3) pairs 0.4442155 0.0806302 5.50929 0.0000000381024 Number of O atoms crossed with Number of C!-C(H)(H)(NH2) pairs -2.274553 0.53183 4.27684 0.0000193623 Number of O atoms crossed with Number of C(H)=N(OH) pairs -2.282289 0.511145 4.46505 0.00000820714 Number of O atoms crossed with Number of C*-O(CH3) pairs -0.0560798 0.0104548 5.36402 0.0000000856062 Number of O atoms crossed with Number of C(CH3)(CH3)!-O! pairs 0.2012852 0.0328021 6.13636 0.000000000919289 Number of O atoms crossed with Number of C!-C(=O)(CH3) pairs 0.3537101 0.108971 3.2459 0.00117966 Number of O atoms crossed with Number of C(H)!-C(H)(H)(NH2) pairs 5.046035 0.611474 8.25224 2.03782E-16 Number of O atoms crossed with Number of C(H)*C(=O)* pairs 0.1383039 0.0311827 4.43528 0.0000094216 Number of O atoms crossed with Number of C(=O)-C(H)! pairs 0.1007957 0.0237273 4.24808 0.0000220105 Number of O atoms crossed with Number of C*-C(OH)! pairs -0.2723269 0.0823697 3.30615 0.000953512 Number of Br atoms crossed with Number of C(F)(F)(F)-O pairs -1.24478 0.265236 4.69311 0.00000277333 Number of Br atoms crossed with Number of C(=O)-N(H) pairs 0.4387847 0.0869159 5.04839 0.000000463722 Number of F atoms crossed with Number of N+ atoms 2.548914 0.453235 5.62383 0.0000000198446 Number of F atoms crossed with Number of C*N* pairs -0.06533439 0.0183309 3.56416 0.00036893 Number of F atoms crossed with Number of C!=N! pairs 0.09208128 0.0321636 2.8629 0.00421782 Number of F atoms crossed with Number of C*-C(=O)(OH) pairs 0.3413422 0.0957197 3.56606 0.000366277 Number of F atoms crossed with Number of C*-O! pairs 0.3636326 0.0965313 3.76699 0.000167406 Number of Cl atoms crossed with Number of Si atoms -0.2987845 0.104078 2.87077 0.0041145 Number of Cl atoms crossed with Number of C(H)*C(H)* pairs -0.01612986 0.00594822 2.71171 0.0067199 Number of Cl atoms crossed with Number of C(H)!-C(H)(OH)! pairs 0.1555317 0.0698781 2.22576 0.0260814 Number of Cl atoms crossed with Number of C!=N! pairs -0.2039804 0.0582471 3.50198 0.000466443 Number of Cl atoms crossed with Number of C(H)(H)!-C(H)(CH3)! pairs -0.2633227 0.0951507 2.76743 0.00567391 Number of Cl atoms crossed with Number of N!-S! pairs 0.7042103 0.207096 3.40041 0.000678887 Number of Cl atoms crossed with Number of C(H)-C(H)(H)(NH2) pairs 1.007777 0.371777 2.7107 0.00674033 Number of Cl atoms crossed with Number of C(H)(CH3)-N(CH3)(CH3) pairs 6.273227 1.62981 3.84905 0.000120274 Number of Cl atoms crossed with Number of C(H)(CH3)(CH3)-N(H) pairs 0.5851611 0.110627 5.28947 0.000000128677 Number of S atoms crossed with Number of O- atoms -0.473906 0.0591875 8.00686 1.49672E-15 Number of S atoms crossed with Number of C*N* pairs 0.1128643 0.0192599 5.86008 0.00000000496747 Number of S atoms crossed with Number of C(H)!-C(H)(H)(OH) pairs -0.5685392 0.166462 3.41543 0.000642632 Number of S atoms crossed with Number of N!-S! pairs 1.933475 0.524827 3.68403 0.000232362 Number of S atoms crossed with Number of C(OH)!-C(H)(H)! pairs -0.9496279 0.350798 2.70705 0.00681486 Number of S atoms crossed with Number of N+(H)(H)(H)(H) 3.441962 0.371484 9.26544 2.9764E-20 Number of S atoms crossed with Number of C*-C(H)(H)(OH) pairs 1.521372 0.467484 3.25438 0.00114506 Number of S atoms crossed with Number of C(H)(CH3)-N(H) pairs -0.9024866 0.335996 2.686 0.00725861 Number of O- atoms crossed with Number of P atoms -0.2746084 0.0597109 4.59897 0.00000436622 Number of O- atoms crossed with Number of C(=O)-O pairs -0.2731093 0.116917 2.33593 0.0195401 Number of O- atoms crossed with Number of C*C(NO2)* pairs -1.328621 0.432089 3.07488 0.0021189 Number of O- atoms crossed with Number of C(H)(H)!-C(H)(OH)! pairs 5.768401 0.724718 7.95951 2.18469E-15 Number of O- atoms crossed with Number of N+(H)(H)(H)(H) -10.44243 0.489782 21.3205 0 Number of O- atoms crossed with Number of O-S(=O)(=O) pairs -1.080861 0.472698 2.28658 0.0222682 Number of O- atoms crossed with Number of C(H)!-S! pairs 0.9489232 0.222664 4.26169 0.0000207171 Number of N+ atoms crossed with Number of C(=O)-O pairs -1.834253 0.275772 6.65133 3.26309E-11 Number of N+ atoms crossed with Number of C(H)(H)!-O! pairs 0.5344141 0.127568 4.18926 0.00002854 Number of N+ atoms crossed with Number of C*C(NH2)* pairs 0.413555 0.125611 3.29233 0.00100151 Number of Na+ atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs -1.11381 0.46537 2.39338 0.0167358 Number of Na+ atoms crossed with Number of C(H)*C(NO2)* pairs 0.4325681 0.11238 3.84917 0.000120215 Number of Na+ atoms crossed with Number of C(H)!-C(=O)! pairs -1.259833 0.400674 3.14429 0.0016761 Number of Na+ atoms crossed with Number of C(H)!-C(H)! pairs -0.9892164 0.24824 3.98492 0.0000686049 Number of Na+ atoms crossed with Number of C*-N(H) pairs 0.2442995 0.059875 4.08016 0.0000458088 Number of P atoms crossed with Number of C(H)!-C(H)(OH)! pairs -0.4454688 0.0868671 5.12817 0.000000305263 Number of P atoms crossed with Number of C*-O pairs -0.2794682 0.0657714 4.24908 0.0000219129 Number of P atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 0.9392077 0.232479 4.03997 0.000054377 Number of P atoms crossed with Number of C*-C(H)(CH3)(CH3) pairs -1.6221 0.44947 3.60892 0.000310931 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(H)!-C(H)(H)! pairs -0.0350959 0.00996374 3.52236 0.000432097 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(H)-S(=O)(=O)(OH) pairs -7.781762 2.52936 3.07657 0.00210695 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs 1.014119 0.142543 7.11447 1.30707E-12 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C*-C(H)(H)! pairs -0.1887343 0.0366774 5.14579 0.000000278111 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(CH3)-N(H) pairs 0.3692683 0.121455 3.04037 0.00237694 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(H)(H)-N(H) pairs -0.3412331 0.104934 3.25188 0.00115515 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C*C(OH)* pairs -1.424438 0.434171 3.28082 0.0010432 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of Cl- atoms 2.048224 0.453286 4.51861 0.00000638934 Number of C(=O)(OH)-C(H)(NH2) pairs crossed with Number of C(=O)-N(H) pairs 2.858869 0.454714 6.28718 0.000000000354964 Number of C(H)*C(NO2)* pairs crossed with Number of C(H)(H)!-O! pairs 0.7765567 0.232611 3.33843 0.0008496 Number of C(=O)-O pairs crossed with Number of C(=O)-O pairs -0.118543 0.024632 4.81256 0.00000154042 Number of C(=O)-O pairs crossed with Number of C(H)*C(H)* pairs -0.02653893 0.00785856 3.37707 0.000739028 Number of C(=O)-O pairs crossed with Number of C*-N pairs 0.5668372 0.166837 3.39755 0.000686009 Number of C(=O)-O pairs crossed with Number of C*C(OH)* pairs 0.2903978 0.0726868 3.99519 0.0000657079 Number of C(=O)-O pairs crossed with Number of N(H)-S(=O)(=O) pairs -1.134163 0.31719 3.57566 0.000353129 Number of C(=O)-O pairs crossed with Number of C(H)-C(H)(H)(CH3) pairs -0.1909991 0.0648606 2.94476 0.00324909 Number of C(=O)-O pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 3.238338 0.619283 5.22918 0.00000017824 Number of C(=O)-O pairs crossed with Number of H(Cl)_salt -1.897898 0.523712 3.62394 0.00029346 Number of C(=O)-O pairs crossed with Number of C*-C(OH) pairs -0.366686 0.124054 2.95587 0.00313463 Number of C(=O)-O pairs crossed with Number of C(=O)-N(H)(CH3) pairs -0.6504123 0.0966444 6.72995 1.91718E-11 Number of C(H)!-C(=O)! pairs crossed with Number of C(H)*C(H)* pairs 0.03339854 0.00997531 3.34812 0.000820511 Number of C(H)!-C(=O)! pairs crossed with Number of C(=O)-O(CH3) pairs 0.3654855 0.133546 2.73677 0.00622965 Number of C(H)!-C(=O)! pairs crossed with Number of C(H)!-C(H)(H)(CH3) pairs -0.8774619 0.335726 2.61362 0.00898955 Number of C(H)!-C(=O)! pairs crossed with Number of C(H)!-S! pairs 0.3627134 0.0975447 3.71843 0.000202979 Number of C(H)*C(H)* pairs crossed with Number of C(=O)-N pairs -0.06647553 0.0239401 2.77674 0.00551417 Number of C(H)*C(H)* pairs crossed with Number of C*C(NO2)* pairs -0.1071294 0.050973 2.10169 0.0356377 Number of C(H)*C(H)* pairs crossed with Number of C(H)(H)-O(CH3) pairs 0.1713742 0.043624 3.92844 0.0000868206 Number of C(H)*C(H)* pairs crossed with Number of C(H)-C(H)(H)(NH2) pairs -0.7867377 0.107738 7.3023 3.3452E-13 Number of C(H)*C(H)* pairs crossed with Number of C(H)(H)!-N(H)! pairs 0.05679984 0.0195169 2.91029 0.00362922 Number of C(H)*C(H)* pairs crossed with Number of C(H)(OH)-C(H)(H)(OH) pairs 0.1910643 0.065731 2.90676 0.00367033 Number of C(H)*C(H)* pairs crossed with Number of C*-C(H)(H)! pairs 0.05274913 0.0153316 3.44054 0.000586004 Number of C(H)*C(H)* pairs crossed with Number of C*-O! pairs -0.07007132 0.0157586 4.44656 0.00000894274 Number of C(H)*C(H)* pairs crossed with Number of C(H)-C(H)(CH3)(CH3) pairs -0.132288 0.0383317 3.45114 0.000563531 Number of C(H)*C(H)* pairs crossed with Number of C(H)(CH3)!-C(CH3)(CH3)! pairs -0.3675552 0.149437 2.45959 0.013948 Number of C(H)(H)!-N! pairs crossed with Number of C(H)!=C(NO2)! pairs 0.3190035 0.100227 3.18282 0.00146871 Number of C(H)(H)!-N! pairs crossed with Number of C(H)!=C(CH3)! pairs -0.4698806 0.238224 1.97243 0.0486233 Number of C(H)(H)!-N! pairs crossed with Number of C(H)*N* pairs 0.2436213 0.0487876 4.99351 0.000000616068 Number of C(H)(H)!-N! pairs crossed with Number of C*-C(=O)(OH) pairs 1.41236 0.222218 6.35573 0.000000000228681 Number of C(H)(H)!-N! pairs crossed with Number of C*-C(CH3)(CH3)(CH3) pairs -0.4631229 0.147465 3.14056 0.00169752 Number of C(H)(H)!-N! pairs crossed with Number of C(H)!-C(CH3)! pairs 0.3913578 0.10667 3.66887 0.00024653 Number of C(H)(H)!-N! pairs crossed with Number of C(H)-C(H)(CH3)(CH3) pairs 1.151118 0.478576 2.4053 0.0162007 Number of C*-N pairs crossed with Number of C(H)-C(H)! pairs -1.376969 0.444454 3.09812 0.00195995 Number of C*N* pairs crossed with Number of C(H)!-C(H)(H)(OH) pairs 0.654761 0.152588 4.29103 0.00001817 Number of C*N* pairs crossed with Number of C*-C(=O)(OH) pairs -0.2895 0.0868468 3.33346 0.000864896 Number of C*N* pairs crossed with Number of C*O* pairs 0.7793358 0.136979 5.68946 0.0000000135781 Number of C*N* pairs crossed with Number of C(F)*C(H)* pairs 0.07305221 0.0339799 2.14986 0.0316208 Number of C*N* pairs crossed with Number of C*-N(H)! pairs -0.2613669 0.111289 2.34855 0.0188912 Number of C(H)(H)-C(H)(H)(CH3) pairs crossed with Number of C*-C! pairs -0.5392305 0.185759 2.90286 0.00371631 Number of C(H)(H)-C(H)(H)(CH3) pairs crossed with Number of C*-O pairs -0.1517229 0.061322 2.4742 0.0133912 Number of C(H)(H)-C(H)(H)(CH3) pairs crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -9.822967 1.60675 6.11358 0.0000000010594 Number of C(H)!-C(H)! pairs crossed with Number of C(H)!-C(H)! pairs 0.018099 0.00717978 2.52083 0.0117432 Number of C(H)!-C(H)! pairs crossed with Number of C(H)!-C(H)(H)(OH) pairs -0.475347 0.0861349 5.51864 0.000000036144 Number of C(H)!-C(H)! pairs crossed with Number of C(=O)!-C(H)(H)! pairs -0.09604939 0.0260115 3.69257 0.000224713 Number of C(H)!-C(H)! pairs crossed with Number of N(H)-S(=O)(=O) pairs 0.9141315 0.316283 2.89024 0.00386853 Number of C(H)!-C(H)! pairs crossed with Number of O-P(=O)(OH) pairs 0.6609233 0.234177 2.82232 0.00478937 Number of C*-N(H) pairs crossed with Number of C(H)(H)-N pairs -0.3001132 0.135535 2.21429 0.0268601 Number of C*-N(H) pairs crossed with Number of C!-C(H)(H)! pairs 0.337519 0.100802 3.34832 0.000819923 Number of C*-N(H) pairs crossed with Number of C*-C(=O)(OH) pairs 0.3539439 0.133104 2.65915 0.00786248 Number of C*-N(H) pairs crossed with Number of C*C(F)* pairs 0.3160509 0.10203 3.09764 0.00196308 Number of C*-N(H) pairs crossed with Number of C*-C(H)(CH3)(CH3) pairs -0.689508 0.217023 3.17712 0.00149782 Number of C*-N(H) pairs crossed with Number of C*C(H)* pairs -0.02723191 0.0105814 2.57357 0.0100983 Number of C(H)!-C(H)(H)(OH) pairs crossed with Number of C(=O)!-C(H)(OH)! pairs 1.198886 0.489636 2.44853 0.0143832 Number of C(H)!-C(H)(H)(OH) pairs crossed with Number of C(H)(H)!-N(H)! pairs 0.934193 0.327174 2.85534 0.00431942 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)-C(CH3) pairs -0.3840481 0.0818369 4.69285 0.00000277685 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)*N* pairs -0.09556841 0.0341677 2.79704 0.00517993 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C*-C(=O)(OH) pairs -1.892139 0.270467 6.99582 3.03879E-12 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!-N(H)! pairs -0.1489232 0.0407796 3.6519 0.000263358 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs 0.09440359 0.0223686 4.22037 0.0000248865 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!-N(CH3)! pairs -0.1418924 0.050697 2.79883 0.00515131 Number of C(H)!=C(CH3)! pairs crossed with Number of C*C(OH)* pairs 0.487709 0.143637 3.39542 0.000691344 Number of C(H)!=C(CH3)! pairs crossed with Number of C(H)(H)!-C(H)(CH3)! pairs 0.3859541 0.0940623 4.10317 0.000041496 Number of C(H)!=C(CH3)! pairs crossed with Number of C(=O)-C(H)! pairs -0.954101 0.443595 2.15084 0.0315438 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-S(=O)(=O)! pairs -1.23242 0.448555 2.74753 0.00602926 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-O! pairs 0.2266269 0.0711917 3.18333 0.00146614 Number of C(H)-C(CH3) pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs -0.3836302 0.0559225 6.86004 7.85041E-12 Number of C(H)-C(CH3) pairs crossed with Number of C(H)-C(H) pairs 0.284253 0.0517647 5.49125 0.0000000421768 Number of C*-C! pairs crossed with Number of C(H)!-C(H)(OH)! pairs -0.4481114 0.0913285 4.90659 0.000000960512 Number of C*-C! pairs crossed with Number of C*-O pairs 0.2542286 0.0965372 2.63348 0.00848137 Number of C*-C! pairs crossed with Number of C(H)(H)-C(=O)(OH) pairs 0.2727262 0.0918019 2.97081 0.00298635 Number of C*-C! pairs crossed with Number of C(H)(H)-N(CH3)(CH3) pairs 0.2257136 0.0930607 2.42544 0.01533 Number of C*-C! pairs crossed with Number of C*-C(=O)(OH) pairs 1.352056 0.288866 4.68056 0.00000294774 Number of C*-C! pairs crossed with Number of C*C* pairs -0.05213023 0.0210006 2.48232 0.0130904 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -0.5476583 0.178971 3.06003 0.00222659 Number of C(H)(H)-O pairs crossed with Number of C*-C(=O)(OH) pairs -0.4437679 0.16378 2.70954 0.00676393 Number of C(H)(H)-O pairs crossed with Number of C-C(H)(H) pairs 0.08079171 0.0402978 2.00487 0.0450388 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs 0.3414454 0.120821 2.82604 0.00473418 Number of C(H)(H)-O pairs crossed with Number of C(H)=C(CH3)(CH3) pairs 0.261305 0.118113 2.21233 0.0269957 Number of C(H)(H)-O pairs crossed with Number of O(CH3)-P(=S) pairs -0.5924731 0.219344 2.70111 0.00693754 Number of C(H)(H)-O pairs crossed with Number of H(Cl)_salt 2.36469 0.793133 2.98145 0.00288469 Number of C(H)(H)-O pairs crossed with Number of C(H)-C(H)(H)(OH) pairs 0.7117213 0.221341 3.2155 0.00131167 Number of C(H)(H)-O pairs crossed with Number of C(H)!-C(H)(H) pairs -0.06778306 0.0271843 2.49346 0.0126872 Number of C(H)(H)-O pairs crossed with Number of O-P(=O)(OH) pairs 0.6834266 0.104974 6.51042 8.34109E-11 Number of C(H)(H)-N(H) pairs crossed with Number of C*-O pairs 0.1735699 0.0677137 2.56329 0.0104018 Number of C(H)(H)-N(H) pairs crossed with Number of C(H)-C(H)(H) pairs -0.07480819 0.0264094 2.83263 0.00463785 Number of C(H)(H)-N(H) pairs crossed with Number of C(H)(H)-S(H) pairs -2.524383 0.424221 5.95063 0.00000000288055 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)(OH)!-C(H)(OH)! pairs 0.04994623 0.0197747 2.52576 0.01158 Number of C(H)!-C(H)(OH)! pairs crossed with Number of C(H)*N* pairs 0.1776297 0.0494795 3.58997 0.000334356 Number of C(H)!-C(H)(OH)! pairs crossed with Number of C*-C(H)(H)(CH3) pairs 0.9161953 0.446352 2.05263 0.0401679 Number of C(H)!-C(H)(OH)! pairs crossed with Number of C(=O)-N(H) pairs -0.8511998 0.126062 6.75223 1.64721E-11 Number of C*-O pairs crossed with Number of C(H)*N* pairs -0.1448226 0.0377445 3.83692 0.00012635 Number of C*-O pairs crossed with Number of C*C(H)* pairs 0.03152061 0.00831439 3.79109 0.000152013 Number of C*-O pairs crossed with Number of C*-C(H)(H)(CH3) pairs 0.6548294 0.230083 2.84605 0.00444715 Number of C(=O)-C(H)(H) pairs crossed with Number of C(H)!-C(CH3)(CH3)! pairs -0.409934 0.158776 2.58184 0.00985981 Number of C(=O)-C(H)(H) pairs crossed with Number of C!-C(H)(H)! pairs -0.2977507 0.0823208 3.61696 0.00030146 Number of C(=O)-C(H)(H) pairs crossed with Number of C*-C(=O)(OH) pairs -0.8643483 0.206207 4.19166 0.0000282405 Number of C(=O)-C(H)(H) pairs crossed with Number of C(H)(H)-C(H)(NH2) pairs -0.3688004 0.155147 2.3771 0.0174923 Number of C(=O)-C(H)(H) pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 1.877599 0.540943 3.47097 0.000523601 Number of C(=O)-C(H)(H) pairs crossed with Number of C(H)!-C(CH3)! pairs 0.0952072 0.0458082 2.07839 0.0377319 Number of C(H)(H)-N pairs crossed with Number of C(H)(H)-C(=O)(OH) pairs -0.08615512 0.0235738 3.65469 0.000260521 Number of C(H)(H)-N pairs crossed with Number of C(=O)-O- pairs -0.07661767 0.0198767 3.85465 0.000117565 Number of C(H)(H)-N pairs crossed with Number of C*C(F)* pairs 0.6290064 0.292718 2.14885 0.0317012 Number of C(H)(H)-N pairs crossed with Number of C(H)(H)-N* pairs 1.039561 0.434414 2.39302 0.0167526 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)-C(H)(H) pairs -0.121435 0.0461265 2.63265 0.00850203 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs -0.3831931 0.0905919 4.22988 0.0000238607 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs -1.746747 0.269817 6.47383 0.000000000106102 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)*C(NH2)* pairs -0.06712472 0.0174323 3.8506 0.000119519 Number of C(H)*C(NH2)* pairs crossed with Number of N(H)-S(=O)(=O) pairs -0.3210256 0.0893878 3.59138 0.000332555 Number of C(H)*C(NH2)* pairs crossed with Number of C*-S(=O)(=O)(OH) pairs 0.5871898 0.240594 2.44058 0.014703 Number of C(H)*C(NH2)* pairs crossed with Number of C*-N(CH3)(CH3) pairs 0.8656659 0.212821 4.06758 0.0000483437 Number of C*C(OH)* pairs crossed with Number of C*-C(=O)(OH) pairs 0.3672034 0.139883 2.62508 0.00869312 Number of C*C(OH)* pairs crossed with Number of C*-C(CH3)(CH3)(CH3) pairs -0.4716076 0.0796379 5.9219 0.0000000034271 Number of C*C(OH)* pairs crossed with Number of C*-C(H)(CH3)(CH3) pairs -0.2136151 0.0936064 2.28206 0.022534 Number of C*C(OH)* pairs crossed with Number of C(CH3)-C(H)(H) pairs 0.6426775 0.227867 2.8204 0.004818 Number of C(H)-C(H)(H) pairs crossed with Number of C!-C(H)(H)! pairs -0.1707183 0.0786662 2.17016 0.0300484 Number of C(H)-C(H)(H) pairs crossed with Number of C(=O)-O(CH3) pairs -0.1816807 0.0851614 2.13337 0.03295 Number of C(H)-C(H)(H) pairs crossed with Number of C(H)(H)!-O! pairs 0.2138657 0.0895537 2.38813 0.0169768 Number of C(H)-C(H)(H) pairs crossed with Number of C(H)-C(H)(H)(OH) pairs 0.4680491 0.143898 3.25265 0.00115204 Number of C(H)-C(H)(H) pairs crossed with Number of C*-S(=O)(=O)! pairs -0.8017486 0.360373 2.22477 0.0261474 Number of C(H)(H)-C(=O)(CH3) pairs crossed with Number of C(H)(H)!-C(CH3)(CH3)! pairs 0.9014955 0.440013 2.04879 0.0405421 Number of C(H)(H)-N(CH3)(CH3) pairs crossed with Number of C!=N! pairs 0.600344 0.150261 3.99534 0.0000656662 Number of C(H)(H)-N(CH3)(CH3) pairs crossed with Number of C(H)!-S! pairs -0.6267403 0.207272 3.02376 0.00251111 Number of C(=O)-N pairs crossed with Number of C!-C(H)! pairs 1.279528 0.447885 2.85682 0.00429929 Number of C(=O)-N pairs crossed with Number of C(H)-C(H)(H)(CH3) pairs -0.600394 0.269106 2.23107 0.0257273 Number of C!=N! pairs crossed with Number of C!-C(H)(H)! pairs -0.4181508 0.0920857 4.54089 0.00000575278 Number of C!=N! pairs crossed with Number of C!-C(H)(=O) pairs 2.635523 0.557837 4.72454 0.00000237891 Number of C!=N! pairs crossed with Number of C(H)!-C(CH3)! pairs 0.2089097 0.0922447 2.26473 0.0235779 Number of C!=N! pairs crossed with Number of C!-N(CH3) pairs -0.997684 0.445452 2.23971 0.0251599 Number of C(=O)(CH3)-O pairs crossed with Number of C(H)(H)-N+(CH3)(CH3)(CH3) pairs -0.8314637 0.305371 2.7228 0.00649887 Number of C(=O)(CH3)-O pairs crossed with Number of C(H)!-N(H)! pairs -1.616333 0.455462 3.54878 0.000391104 Number of C(=O)(CH3)-O pairs crossed with Number of C(H)(H)!-O! pairs -0.2686204 0.121656 2.20803 0.0272938 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)!-C(CH3)! pairs 0.9156851 0.437277 2.09406 0.0363122 Number of C(H)!-C(CH3)(CH3)! pairs crossed with Number of C(H)(H)!-O! pairs 0.3765031 0.0861195 4.37187 0.0000126059 Number of C(H)!-C(CH3)(CH3)! pairs crossed with Number of C*-O! pairs -0.4379435 0.127091 3.44591 0.00057451 Number of C(H)!-C(CH3)(CH3)! pairs crossed with Number of C(=O)-C(H)(NH2) pairs 0.9515092 0.345803 2.7516 0.00595506 Number of C!-C(H)! pairs crossed with Number of C!-C(H)(H)(CH3) pairs 0.2126949 0.0783436 2.7149 0.00665568 Number of C!-C(H)! pairs crossed with Number of C*C(Cl)* pairs -0.8607575 0.185758 4.63377 0.00000369544 Number of C!-C(H)! pairs crossed with Number of C*-N(H)! pairs -0.4286079 0.129875 3.30016 0.000974049 Number of C(H)(H)!-C(H)(CH3)! pairs crossed with Number of C!-C(H)(H)(CH3) pairs -0.476658 0.207207 2.30039 0.0214728 Number of C!-C(H)(H)! pairs crossed with Number of C(H)(H)!-N(H)! pairs 0.2418906 0.100822 2.39919 0.016473 Number of C(H)*N* pairs crossed with Number of C(H)!-N(H)! pairs 0.2267827 0.106072 2.13801 0.0325717 Number of C(H)*N* pairs crossed with Number of C(H)=C(CH3)(CH3) pairs 0.5148132 0.220256 2.33734 0.0194667 Number of C(H)*N* pairs crossed with Number of C(CH3)!-N(CH3)! pairs -0.6680794 0.235257 2.83978 0.00453535 Number of C(H)*N* pairs crossed with Number of C*-O! pairs -0.7268457 0.191488 3.79578 0.000149176 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)(H)!-N(H)! pairs 0.9368774 0.264668 3.53982 0.000404585 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)(H)-C(H)(CH3) pairs 1.992196 0.631991 3.15225 0.00163114 Number of N=N pairs crossed with Number of O-S(=O)(=O) pairs -1.462971 0.461476 3.1702 0.0015339 Number of C*C(NO2)* pairs crossed with Number of C*C(H)* pairs -0.1346971 0.0475961 2.83 0.00467601 Number of C(H)!-C(OH)! pairs crossed with Number of C(H)!-O! pairs 0.109936 0.0300225 3.66178 0.000253436 Number of C(H)(H)!-C(H)(OH)! pairs crossed with Number of C!-C(H)(=O) pairs 1.694149 0.444307 3.81301 0.000139178 Number of C(H)(H)-O(CH3) pairs crossed with Number of C(H)(H)-O(CH3) pairs 0.2402572 0.0844429 2.8452 0.00445899 Number of C(=O)-O(CH3) pairs crossed with Number of C(=O)-O(CH3) pairs -0.2515685 0.0766544 3.28185 0.00103938 Number of C(=O)-O(CH3) pairs crossed with Number of C*C(Cl)* pairs 0.1326054 0.0555288 2.38805 0.0169805 Number of C(H)!-N(CH3)! pairs crossed with Number of C!-C(=O)(OH) pairs -0.9951993 0.226861 4.38682 0.0000117733 Number of C(H)(H)-C(H)(H)(NH2) pairs crossed with Number of C(=O)-N(H) pairs -0.8884891 0.436673 2.03468 0.0419435 Number of N-O pairs crossed with Number of C*-O(CH3) pairs -0.6018115 0.227594 2.64423 0.00821696 Number of N-O pairs crossed with Number of C(H)(H)!-O! pairs 0.6493028 0.168742 3.84791 0.000120831 Number of C(H)(H)!-N(CH3)! pairs crossed with Number of C!-C(=O)! pairs -0.4300929 0.159788 2.69164 0.0071373 Number of C(H)(H)-C(H)(CH3)(CH3) pairs crossed with Number of C*-O(CH3) pairs 0.7992168 0.314364 2.54233 0.011046 Number of C(H)(H)-C(H)(CH3)(CH3) pairs crossed with Number of C(H)-C(H)(H)(OH) pairs -2.67881 0.947432 2.82744 0.0047135 Number of C(H)(H)-C(H)(CH3)(CH3) pairs crossed with Number of C(CH3)-C(H)(H) pairs 4.088812 1.08561 3.76636 0.000167827 Number of C*C(F)* pairs crossed with Number of C*-N(H)! pairs -0.8864999 0.448823 1.97517 0.0483123 Number of C(H)(H)!-N(H)! pairs crossed with Number of C(H)!-C(H)(H) pairs 0.5077709 0.161592 3.14229 0.00168753 Number of C(H)(CH3)-N(CH3)(CH3) pairs crossed with Number of C*-N! pairs -2.260685 0.48301 4.68041 0.00000294981 Number of C(H)(CH3)-N(CH3)(CH3) pairs crossed with Number of C!-C(=O)! pairs 1.782013 0.672598 2.64945 0.00809146 Number of C(H)(H)-C(H)(CH3) pairs crossed with Number of C(H)(H)!-O! pairs -0.3553481 0.136144 2.61008 0.00908301 Number of C(H)(OH)-C(H)(OH) pairs crossed with Number of Cu atoms -0.3349589 0.0902642 3.71087 0.000209121 Number of C*-C(OH) pairs crossed with Number of C(H)!-C(H)(CH3) pairs -0.9025229 0.44986 2.00623 0.0448934 Number of N-N(=O) pairs crossed with Number of C(H)!-O! pairs 2.573094 0.686603 3.74757 0.000180863 Number of C*-N! pairs crossed with Number of C*-C(H)(H)! pairs 0.1583047 0.0564321 2.80522 0.00505045 Number of C*C(H)* pairs crossed with Number of C(H)(H)!-C(CH3)(CH3)! pairs -0.08835507 0.0346915 2.54688 0.0109033 Number of C(H)!-O! pairs crossed with Number of C(H)-C(#N) pairs -0.3184271 0.118883 2.6785 0.00742303 Number of C*-O(CH3) pairs crossed with Number of C(CH3)(CH3)!-O! pairs -0.9778174 0.464352 2.10577 0.0352817 Number of C*-C(H)(H)! pairs crossed with Number of C(H)!-C(CH3)! pairs -0.2646272 0.131387 2.0141 0.0440602 Number of C*-C(H)(H)! pairs crossed with Number of C*C(Cl)* pairs 0.3566235 0.151585 2.35263 0.0186853 Number of C(=O)*O* pairs crossed with Number of C(=O)*O* pairs 0.5643023 0.197671 2.85475 0.00432733 Number of C(=O)*O* pairs crossed with Number of C(H)*C(=O)* pairs 0.6495763 0.187185 3.47023 0.00052505 Number of C(H)(H)!-O! pairs crossed with Number of C(H)(H)!-O! pairs 0.01306371 0.00446214 2.92768 0.00343272 Number of C*-O! pairs crossed with Number of C(OH)!-O! pairs -1.128582 0.457231 2.46829 0.0136139 Number of C*-O! pairs crossed with Number of C*O* pairs -0.4294603 0.15755 2.72587 0.00643876 Number of C*-C(=O)(NH2) pairs crossed with Number of C*C(Cl)* pairs -0.4876232 0.203908 2.39139 0.0168267 Number of C(CH3)-C(H)(H) pairs crossed with Number of C(H)-C(H) pairs -0.505078 0.138016 3.65957 0.000255627 Number of C-C* pairs crossed with Number of C-C* pairs 0.2247514 0.0734312 3.06071 0.0022216 ------------------------------------------------------------------ note: response variable: Log_Kow Printout of response values, predicted values and residuals: observed predicted residual abacavir 1.2 1.564445 -0.3644446 abscisic acid 1.7 1.144928 0.5550724 AC 303630 4.83 4.743311 0.08668874 acamprosate -1.1 -1.368713 0.2687126 acarbose -6.8 -6.996059 0.1960586 acebutolol 1.71 1.585127 0.1248727 acecainide 0.99 1.291871 -0.3018713 acecarbromal 1.88 1.92019 -0.04019017 aceclofenac 2.17 3.699014 -1.529014 acedapsone 0.82 1.181718 -0.3617177 acediasulfone 0.57 0.3504874 0.2195126 acematacin 4.49 3.591721 0.8982784 acenaphthene 4.19 3.773435 0.4165654 acenaphthylene 3.94 4.026344 -0.08634371 acenocoumarol 1.98 2.565474 -0.5854739 acepromazine 4.24 4.247836 -0.007836268 acetal 0.84 0.755781 0.08421899 acetaldehyde -0.34 0.4052205 -0.7452205 acetaldehyde ethyl phenyleth2.6 2.50055 0.09945042 acetaldehyde phenethyl propy3.464 3.170797 0.2932026 acetaldoxime -0.13 -0.2422254 0.1122254 acetamide -1.26 -0.2422254 -1.017775 acetamidoeugenol 3.2 2.718393 0.4816075 acetaminophen 0.46 0.6988267 -0.2388267 acetaminosalol 2.93 2.913628 0.01637243 acetanilide 1.16 1.093242 0.06675755 acetanisole 1.74 1.646761 0.0932389 acetarsone -1.34 -0.869032 -0.470968 acetazolamide -0.26 -0.4233016 0.1633016 acetic acid -0.17 -0.2038026 0.03380261 acetic anhydride -0.58 0.2279835 -0.8079835 acetoacetanilide 1.01 0.6350123 0.3749877 acetoacetic acid -0.98 -1.015241 0.03524122 acetochlor 3.03 2.968602 0.06139759 acetohexamide 2.44 2.208157 0.2318435 acetol -0.78 0.06932715 -0.8493271 acetomeroctol 4.17 3.773693 0.3963069 acetone -0.24 0.6783502 -0.9183502 acetone cyanohydrin -0.03 0.4319058 -0.4619058 acetonitrile -0.34 0.4949172 -0.8349172 acetonylacetone -0.27 -0.5291266 0.2591265 acetophenazine 2.62 3.043339 -0.4233392 acetophenone 1.58 1.6174 -0.03739976 acetoxolone 7.9 8.216171 -0.3161714 N-Acetylaspartic acid -2.209 -2.141746 -0.06725464 acetyl bromide -0.38 -0.38 -3.813616E-14 4-acetylbutyric acid 0 -0.02981858 0.02981858 acetyl cedrene 5.6 5.002409 0.5975912 acetyl chloride -0.47 -0.47 -7.605028E-15 acetylcholine -4.2 -3.831861 -0.3681387 acetylcholine bromide -3.61 -3.831861 0.2218612 acetylcholine chloride -3.45 -3.596277 0.1462775 N-acetylcysteine -0.66 -0.6600204 0.0000203921 acetylene 0.37 1.156418 -0.7864177 acetylene dicarboxamide -0.43 -0.4870874 0.05708737 acetylethanolamine -1.67 -1.556956 -0.1130441 acetylfentanyl 3.36 4.530098 -1.170098 acetyl fluoride -0.79 -0.79 -5.428991E-14 N-acetylglycine -1.4 -1.729936 0.329936 1-acetylindole 2.18 2.270095 -0.09009533 N-acetylmethionine -0.11 0.06650145 -0.1765014 1-acetyl-3-methylpiperidine 1.29 1.427321 -0.1373208 2-acetylnaphthalene 2.896 4.736881 -1.840881 acetylpheneturide 1.97 1.519737 0.450263 2-acetylpyridine 0.84 0.7177407 0.1222593 3-acetylpyridine 0.43 0.5359595 -0.1059595 3-acetylpyridine 0.43 0.5359595 -0.1059595 4-acetylpyridine 0.48 0.5359595 -0.05595955 2-acetyl-1-pyrroline -1.27 -0.831298 -0.438702 acetylsalicylsalicylic acid 2.18 2.741657 -0.5616565 acetyl sulfamethoxypyrazine 1.23 -0.02721285 1.257213 acetyl sulfisoxazole 0.33 0.1208236 0.2091764 acetyl tert-butyl dimethylin5.4 4.889006 0.5109942 2-acetylthiophene 1.25 1.404837 -0.1548373 acetyltributyl citrate 4.29 4.530985 -0.2409855 N-acetyltryptophan 1.16 1.052794 0.1072058 acibenzolar-S-methyl 3.1 3.1 -5.666578E-13 Acid Brown 14, disodium salt1.64 1.736202 -0.09620231 Acid fuchsin -9.76 -9.866156 0.1061556 Acid Orange 3 1.09 1.143152 -0.0531516 Acid Orange 5 2.25 2.170831 0.07916893 Acid Orange 7 2.35 1.744525 0.6054748 acifluorfen sodium 0.37 0.4330426 -0.06304262 acipimox -1.377 -1.377 -1.785239E-13 acitretin 6.4 5.904015 0.495985 aclonifen 4.04 4.20334 -0.1633396 ACN, quinoclamine 2.12 2.257375 -0.1373746 aconitic acid -0.14 -0.3102777 0.1702777 aconitine 0.13 0.1036886 0.02631137 acridine 3.4 3.651493 -0.2514927 acridine orange 4.65 4.500268 0.1497315 acrivastine 4.55 4.629677 -0.07967639 acrolein -0.01 0.04430223 -0.05430223 acronycine 3.67 3.67 4.286793E-12 acrylamide -0.67 -0.4265521 -0.2434479 acrylic acid 0.35 0.2106614 0.1393386 acrylonitrile 0.25 0.4502881 -0.2002881 acryloyl chloride 0.17 0.17 1.693645E-13 actenosporin -0.82 -0.9477222 0.1277222 actinoquinol -0.44 -0.560908 0.1209079 actithiazic acid 1.07 0.7954113 0.2745888 acyclovir -1.56 -2.030969 0.4709693 adamantane 4.24 3.494548 0.7454513 adapalene 8.6 8.628886 -0.02888582 adefovir dipivoxil 1.91 1.494835 0.4151646 adenine -0.09 -0.3664934 0.2764934 adenosine -1.05 -1.16291 0.1129104 adenosine diphosphate -2.64 -2.769876 0.1298753 S-adenosylmethionine -2.27 -1.907221 -0.3627788 adenosine triphosphate -3.61 -3.669167 0.05916696 5'-adenylic acid -1.68 -1.870374 0.190374 adinazolam 4.4 4.066372 0.3336277 adipic acid 0.08 0.4694894 -0.3894894 adipoin -0.61 -0.2122293 -0.3977707 adiponitrile -0.32 0.1382545 -0.4582545 adrenalone 0.47 -0.2255904 0.6955904 adrenosterone 1.41 1.099763 0.3102371 aflatoxin G1 0.5 0.4674137 0.0325863 agaracic acid 6.11 6.014363 0.09563739 ajmalicine 2.23 2.471658 -0.2416584 ajmaline 1.81 1.769087 0.04091316 aklomide 0.47 0.6830974 -0.2130974 alachlor 3.52 2.954733 0.5652672 B-Alanine -3.05 -3.7052 0.6552001 D-alanine -2.85 -2.85 -4.574119E-14 L-Alanine -2.85 -2.85 -4.574119E-14 dl-alaninol -1.19 -1.19 -6.750156E-14 alantolactone 3.38 3.579421 -0.1994208 alanycarb 3.43 3.53514 -0.1051399 albendazole 2.7 3.15318 -0.4531804 Albizziin -4.91 -4.665203 -0.2447968 albuterol 0.64 0.6920923 -0.05209231 alcaftadine 3.202 3.202 1.061373E-13 alclofenac 2.48 2.682361 -0.202361 alclometasone 2.7 2.133762 0.5662376 aldicarb 1.13 0.7929918 0.3370082 aldimorph 6.5 6.272913 0.2270868 aldioxa -3.14 -3.447303 0.3073025 aldol -0.72 -0.4602973 -0.2597027 aldosterone 1.08 1.329536 -0.2495361 aldoxycarb -0.57 -0.3705153 -0.1994846 aldrin 6.5 5.763543 0.7364575 alendronic acid -4.3 -3.766121 -0.533879 alexidine 3.58 3.613355 -0.03335526 alfadolone acetate 2.67 2.897357 -0.2273567 alfentanil 2.16 1.488653 0.6713473 alfuzosin 1.4 1.2505 0.1495003 algestone 3.15 2.709999 0.4400015 algestone acetophenide 5.53 5.5007 0.02929969 alicate 3.9 4.305833 -0.4058335 aliskiren 3.3 3.13385 0.1661499 alitretinoin 4.2 5.480668 -1.280668 alizapride 1.79 1.681939 0.108061 alizarin 3.16 2.80852 0.3514801 alizarin cyanine green F 2 1.905119 0.09488091 alizarine orange 3.56 2.986959 0.5730404 alizarine yellow R 4.26 4.205583 0.05441749 allantoin -3.14 -2.964141 -0.1758589 allene 1.45 1.428708 0.02129245 allethrin 4.78 4.97101 -0.1910102 allicin 1.87 1.292024 0.5779765 allobarbital 1.7 1.160585 0.539415 alloclamide 3.45 3.381797 0.06820271 L-4-allohydroxyproline -3.17 -3.17 -2.04281E-13 allopregnane 7.66 7.445285 0.2147145 allopregnanolone 3.97 4.28379 -0.3137896 allopurinol -0.55 -1.175376 0.625376 D-allose -2.89 -2.637127 -0.2528732 alloxan -1.84 -1.50842 -0.3315797 alloxantin -4.38 -3.354222 -1.025778 Allura Red AC -0.55 -1.213998 0.6639977 allyl acetate 0.97 0.938808 0.03119199 allyl alcohol 0.17 -0.06867944 0.2386794 allylamine 0.03 0.6197714 -0.5897714 allyl amyl glycolate 2.72 2.068761 0.6512395 allylbenzene 3.23 3.082132 0.1478678 allyl bromide 1.79 1.870574 -0.08057386 allyl chloride 1.93 1.808877 0.1211226 allyl cyanide 0.4 0.4404545 -0.04045454 allylestrenol 5.88 5.81919 0.0608107 allyl ether 1.76 1.603144 0.1568564 allyl ethyl ether 1.4 1.200832 0.1991676 allyl iodide 2.44 2.279593 0.1604068 allyl alpha-ionone 5.4 5.266322 0.1336778 allyl isothiocyanate 2.15 2.003021 0.1469791 allyl methacrylate 2.12 2.331326 -0.2113262 N-allylmethylamine 0.67 0.3055247 0.3644753 allyl methyl sulfide 1.76 1.953791 -0.1937914 allylprodine 2.97 3.485615 -0.5156153 allyl sulfide 2.61 2.756935 -0.1469354 allyltrichlorosilane 2.85 2.875631 -0.02563078 allyltrimethylsilane 3.56 3.03505 0.5249498 allylurea -0.24 -0.3971267 0.1571267 alminoprofen 2.87 2.786126 0.08387385 almotriptan 1.6 1.364004 0.2359963 aloe-emodin 3.02 2.489007 0.5309935 aloin 0.55 0.1665999 0.3834001 alosetron 2 2.067272 -0.0672725 alovudine -0.28 -0.2506486 -0.0293514 aloxidone 0.98 0.4521015 0.5278985 alphaprodine 2.83 3.094195 -0.2641953 alpiropride 0.55 0.9392653 -0.3892652 alprazolam 2.12 2.599929 -0.4799295 alprenolol 3.1 2.532095 0.5679048 althiazide 1.17 0.897617 0.2723829 altrenogest 3.71 3.640787 0.06921268 altretamine 2.73 2.296636 0.4333642 D-altrose -2.89 -2.637127 -0.2528732 aluminum bis(acetylsalicylat1.48 0.8580226 0.6219774 aluminum subacetate -0.63 -0.978102 0.348102 AM-1241 4.799 5.062398 -0.2633985 amantadine 2.44 2.780457 -0.3404573 Amaranth -5.13 -4.153954 -0.9760463 ambazone -0.53 -1.028342 0.4983416 amber carane isomer 1 4.9 4.898345 0.001655811 amber carane isomer 2 4.9 4.898345 0.001655811 amber dioxane 5.2 4.353965 0.8460345 amber formate 5 4.504692 0.4953085 ambroxol 3.13 3.160226 -0.03022594 ambucetamide 3.86 3.495603 0.364397 ambuside 1.6 1.716097 -0.1160967 amcinonide 2.3 2.297522 0.002478041 amdinocillin 1.3 1.363046 -0.06304619 amdinocillin pivoxil 2.91 3.047521 -0.1375209 ametryn 2.98 3.048456 -0.06845584 amicarbalide 0.48 0.4700828 0.009917135 amicetin -0.41 -0.5408613 0.1308613 amidithion 0.64 0.5322495 0.1077505 amidosulfuron 1.63 1.63 1.89404E-13 amifampridine -1.03 -0.639022 -0.390978 amifloxacin 0.23 -0.6737628 0.9037628 amifostine -1.9 -1.569773 -0.3302272 amikacin -7.4 -7.4 -3.670841E-12 amiloride -0.3 -0.9262457 0.6262457 aminacrine 2.74 3.454179 -0.7141791 amineptine 2.74 3.54534 -0.8053398 aminitrozole 1.3 1.028909 0.2710914 p-aminoacetanilide 0.08 0.541101 -0.461101 a-Aminoacetic acid -3.21 -3.21 -1.953993E-14 aminoacetonitrile -1.37 -1.37 -1.088019E-14 2'-aminoacetophenone 1.63 1.209109 0.4208911 3'-aminoacetophenone 0.691 0.8828642 -0.1918642 4'-aminoacetophenone 0.83 0.8828642 -0.05286422 2-aminoacridine 2.77 2.819383 -0.0493829 3-aminoacridine 2.77 2.819383 -0.0493829 4-aminoacridine 3.26 3.203906 0.05609426 9-aminoacridine 2.74 3.454179 -0.7141791 1-aminoanthraquinone 3.74 3.057265 0.682735 1-aminoanthraquinone-2-carbo3.626 2.990767 0.6352331 4-aminoantipyrine -0.4 0.166034 -0.566034 p-aminoazobenzene 3.41 3.250453 0.1595476 o-aminoazotoluene 4.29 4.373719 -0.08371936 2-aminobenzoic acid 1.21 1.243666 -0.0336659 3-aminobenzoic acid 0.65 0.9001961 -0.2501962 p-aminobenzoic acid (PABA) 0.83 0.9001961 -0.07019617 2-aminobenzonitrile 1.4 1.201113 0.1988871 3-aminobenzonitrile 1.07 0.7821399 0.2878601 4-aminobenzonitrile 1.17 0.7821399 0.38786 2-amino-1-butanol -0.7 0.1525968 -0.8525968 alpha-Aminobutyric acid -2.5 -2.44155 -0.05845037 beta-aminobutyric acid -1.79 -0.4572453 -1.332755 g-aminobutyric acid (GABA) -3.17 -3.21943 0.04942986 g-Aminobutyrine -4.64 -4.529436 -0.1105636 6-aminocaproic acid -2.95 -2.24537 -0.7046299 aminocarb 1.9 1.459161 0.4408389 S-2-Amino-2-carboxyethylhomo-4.8 -4.57327 -0.2267297 N-e-(2-Amino-2-carboxyethyl)-6.3 -6.290172 -0.009828697 3-Amino-(3-carboxypropyldime0.28 0.28 6.297185E-13 7-aminocephalosporanic acid -0.91 -0.1187258 -0.7912742 2-amino-6-chloro-4-nitrophen1.53 1.391497 0.138503 1-Aminocyclopropane-1-carbox-2.78 -2.78 1.367795E-13 aminocyclopyrachlor -2.48 -1.502805 -0.9771945 aminocyclopyrachlor-methyl 2.39 1.89358 0.4964203 Amino-d-guanidinovaleric aci-4.2 -4.2 -2.693845E-12 2-Aminoethanesulfonic acid -3.36 -3.091287 -0.2687126 aminoethyl ethanolamine -2.13 -2.280514 0.1505133 2-Aminoethylphosphonic acid -2.21 -1.900843 -0.3091568 aminoethylpiperazine -1.57 -1.670598 0.1005977 aminofuracarb 4.3 4.871331 -0.5713312 a-Amino-g-hydroxybutyric aci-2.97 -3.494675 0.5246746 a-Aminoglutaramic acid -2.95 -3.709308 0.7593079 3-Aminoglutaric acid -2.71 -3.911181 1.201181 a-Aminoglutaric acid -3.69 -3.838802 0.1488019 aminoglutethimide 1.3 0.8382032 0.4617968 aminoguanidine -1.475 -1.878423 0.403423 a-Amino(O-guanidyl)-g-hydrox-4.26 -4.520524 0.2605239 p-aminohippuric acid -0.89 -0.6880515 -0.2019484 a-Amino-B-hydroxybutyric aci-2.94 -2.809539 -0.1304616 a-Amino-B-hydroxyphenylpropi-2.26 -1.499655 -0.7603446 a-Amino-B-hydroxypropionic a-3.07 -3.076987 0.006986884 a-Amino-B-3-Indolepropionic -1.06 -1.247594 0.1875938 a-Aminoisobutyric acid -0.33 -0.3035569 -0.02644309 B-Aminoisobutyric acid -0.51 -0.3035569 -0.2064431 a-Aminoisocaproic acid -1.52 -1.557082 0.03708215 a-Aminoisovaleric acid -1.52 -2.173261 0.6532614 D-4-Amino-3-isoxazolinone -1.72 -1.672881 -0.04711909 aminolevulinic acid -1.5 -1.585453 0.08545312 4-aminomethylbenzoic acid 1.03 0.7503942 0.2796058 aminomethyl propanediol -1.1 -0.4427915 -0.6572086 2-amino-2-methyl-1-propanol -0.74 0.1525968 -0.8925968 2-amino-4-methylthiazole 1.37 0.9620505 0.4079495 a-Amino-B-methyl-valeric aci-1.7 -1.364282 -0.3357183 aminometradine 0.08 -0.0326647 0.1126647 3-amino-2-naphthoic acid 2.54 2.416773 0.1232272 2-amino-5-nitrothiazole 0.83 0.5403551 0.2896449 a-Amino-octanoic acid -0.53 -0.4132176 -0.1167824 6-aminopenicillanic acid 0.6 0.4054204 0.1945797 aminophenazone 1 0.8380277 0.1619723 m-aminophenol 0.21 0.7642739 -0.554274 o-aminophenol 0.62 0.8717648 -0.2517648 p-aminophenol 0.04 0.7642739 -0.7242739 4-amino-3-phenylbutyric acid-1.97 -1.97 1.068257E-12 B-Amino-B-phenylpropionic ac-1.4 0.6516652 -2.051665 aminophylline -3.03 -3.003196 -0.02680362 2-amino-4-picoline 0.56 0.7999064 -0.2399064 1-Amino-D-proline 1.0542 1.0542 -6.150636E-14 2-aminopropanol -1.19 -1.19 -6.750156E-14 aminopropionitrile -1.13 -1.191151 0.06115095 p-aminopropiophenone 1.25 1.638024 -0.3880239 N-Aminopropylmorpholine -0.76 -1.16637 0.40637 aminopropylon 0.27 0.27 -1.20548E-12 aminopterin -1.21 -1.504117 0.2941169 2-aminopyridine 0.48 0.3216217 0.1583783 3-aminopyridine 0.11 -0.02472787 0.1347279 4-aminopyridine 0.32 -0.02472787 0.3447279 aminopyrine 1 0.8380277 0.1619723 aminorex 1.15 0.7637573 0.3862427 p-aminosalicylic acid hydraz-0.6 -0.2257382 -0.3742618 p-aminosalicylic acid 0.89 1.083364 -0.1933636 a-Aminosuccinamic acid -3.82 -4.188557 0.3685568 a-Aminosuccinic acid -3.89 -3.440255 -0.4497449 2-aminotetralin 2.08 1.557847 0.5221524 2-aminothiazole 0.38 0.3028535 0.07714648 aminotrimethylene phosphonic-3.53 -2.827617 -0.7023831 2-Amino-3-ureidopropionic ac-4.91 -4.665203 -0.2447968 amiodarone 7.57 7.694043 -0.1240432 amisometradine 0.13 0.441971 -0.311971 amisulpride 1.06 1.038159 0.02184059 amiton 1.7 1.907174 -0.207174 amitraz 5.5 5.298469 0.2015314 amitriptyline 4.92 5.049972 -0.1299713 amitrole -0.97 -1.328093 0.3580926 amlexanox 4.1 4.494547 -0.3945474 amlodipine 3 3 4.725997E-12 ammonium acetate -2.79 -3.321516 0.531516 ammonium benzoate -1.33 -0.8690705 -0.4609295 ammonium chloride 9.24 9.24 4.757084E-12 ammonium formate -3.34 -2.994021 -0.345979 ammonium mandelate -2.62 -2.62 7.41629E-13 ammmonium picrate -1.4 -1.283806 -0.1161942 ammonium salicylate -0.56 -1.0879 0.5279 ammonium stearate 5.07 5.554896 -0.4848959 ammonium thiocyanate -2.29 -2.29 -3.463896E-14 amobarbital 2.07 1.936226 0.1337742 amodiaquin 3.7 3.96224 -0.2622399 amolanone 3.24 3.757709 -0.5177088 amoxapine 3.38 3.27625 0.1037498 amoxicillin 0.87 0.9148204 -0.04482041 amphenidone 0.45 0.9248741 -0.4748741 amphetamine 1.76 2.106849 -0.3468495 amphetaminil 3.38 3.351407 0.02859344 amphotericin B 0.8 0.5431644 0.2568356 ampicillin 1.35 1.30518 0.04482041 amsacrine 3.8 3.767502 0.03249848 amygdalin -4.34 -4.34 -3.074874E-12 amyl acetate 2.3 2.310073 -0.01007328 n-amylamine 1.49 1.310301 0.1796989 n-amyl butyrate 3.32 3.480197 -0.1601973 amyl chloride 2.73 2.980192 -0.2501924 amyl cinnamal 4.33 4.630423 -0.3004232 amyl ether 4 4.078348 -0.07834808 t-amyl methyl ether 1.92 1.767397 0.1526027 amyl nitrate 2.68 2.47015 0.2098498 amyl nitrite 2.77 2.756793 0.0132065 amylocaine hydrochloride 3.28 3.28 9.001688E-12 anabasine 0.97 1.029574 -0.0595738 anagrelide 2.4 1.304599 1.095401 anastrozole 2.4 2.720605 -0.3206046 ancitabine -2.37 -2.37 -1.136868E-13 ancymidol 1.91 1.53156 0.3784396 andrographolide 1.9 1.827953 0.07204704 androstane 6.65 6.666329 -0.01632933 5-androstenediol 4.58 3.944176 0.6358238 4-androstene-3,17-dione 2.75 3.074205 -0.3242052 androsterone 3.69 3.769608 -0.07960805 anemonin -0.74 -0.2010286 -0.5389714 anethole 3.39 3.039935 0.3500653 angelicin 2.08 1.982059 0.09794067 anhalamine 0.66 0.7161928 -0.05619283 anidulafungin 2.9 3.089748 -0.189748 anilazine 3.88 3.48408 0.3959199 anileridine 3.7 4.177194 -0.4771942 aniline 0.9 1.15869 -0.2586897 aniline mustard 2.9 3.101743 -0.2017427 anilofos 3.81 3.934411 -0.1244114 p-anisaldehyde 1.76 1.824373 -0.06437297 anise alcohol 1.1 1.262513 -0.162513 p-anisic acid 1.96 1.621467 0.3385326 anisole 2.11 2.012449 0.09755113 anisomycin 0.61 0.61 9.75886E-13 anisotropine methylbromide 0.6 0.5006614 0.09933863 anisuron 3.74 3.160182 0.5798182 anisyl acetate 1.9 1.632159 0.2678411 anserine -1.26 -1.38635 0.1263504 antazoline 3.38 3.213933 0.1660677 anthracene 4.45 4.295141 0.1548586 anthralin 4.4 3.310822 1.089177 anthranilic acid 1.21 1.243666 -0.0336659 anthranol 3.86 4.223215 -0.3632152 anthraquinone 3.39 3.493569 -0.1035686 anthrarobin 2.9 3.601643 -0.7016426 anthrarufin 3.94 3.140545 0.7994552 anthrone 3.66 3.917161 -0.2571604 antimycin A 4.68 4.968254 -0.2882537 antipyrine 0.38 0.5270929 -0.147093 apholate 2.19 2.19 -9.636736E-14 apigenin 3.02 2.913958 0.1060417 apiole (dill) 3.61 3.343596 0.2664036 apiole (parsley) 3.61 3.343596 0.2664036 apoatropine 3.37 3.295864 0.07413622 apocynin 1.02 1.393011 -0.3730106 apomorphine 3.1 2.993131 0.1068685 apraclonidine 1.4 1.573097 -0.1730965 apramycin -8.12 -7.648123 -0.4718764 aprepitant 4.5 4.147369 0.3526305 aprindine 4.86 4.633467 0.2265333 aprobarbital 1.15 1.235833 -0.08583337 apronalide 1.66 1.429007 0.2309926 arabinose -3.02 -2.606297 -0.4137034 L-arabinitol -2.56 -2.529061 -0.03093854 arachidic acid 9.29 8.878472 0.411528 arachidonic acid 6.56 6.828223 -0.2682227 arachidyl alcohol 8.7 8.925257 -0.2252567 aramite 4.12 3.62883 0.4911701 arbaclofen 1.3 1.3 3.73479E-12 arbutamine 2.9 1.810171 1.089829 arbutin -1.35 -0.8711569 -0.4788432 arecoline 0.35 0.9329383 -0.5829383 argatroban 1 0.8110805 0.1889196 arginine -4.2 -4.2 -2.693845E-12 argon 0.74 0.4705037 0.2694963 aripiprazole 4.5 4.605854 -0.1058535 aristolochic acid 4.19 4.19 -1.127987E-13 arsabenzene 1.99 1.784918 0.2050817 arsacetin -0.86 -0.7545456 -0.1054544 arsanilic acid -0.88 -0.6178294 -0.2621706 arsenic acid -3.14 -2.179795 -0.9602054 arsenic trioxide -3.14 -3.14 -2.664535E-15 arsphenamine 1.86 1.679419 0.1805813 arsthinol -0.16 -0.05817891 -0.1018211 artemether 3.53 3.273521 0.2564787 artemisinin 2.9 3.094439 -0.1944388 ascaridole 3.57 3.63204 -0.06203989 ascorbic acid [vitamin C] -1.85 -1.969049 0.1190493 asparagine -3.82 -3.82 -2.930989E-14 aspartame -0.1 -0.6889617 0.5889617 aspartic acid -3.89 -3.440255 -0.4497449 aspirin 1.19 1.345294 -0.1552942 aspon 5.94 6.333647 -0.3936474 astemizole 5.8 6.04906 -0.2490604 asulam -0.27 -0.1176387 -0.1523613 atazanavir 4.5 4.387967 0.1120328 atenolol 0.16 0.3248755 -0.1648755 atomoxetine 3.9 3.843932 0.05606828 atorvastatin 5.7 5.970814 -0.2708141 atovaquone 5.8 5.84924 -0.04923976 atrazine 2.61 2.746245 -0.1362451 atrolactic acid 1.27 1.126585 0.1434155 atropic acid 2.21 2.512119 -0.3021191 atropine 1.83 2.198037 -0.3680369 aurin 3.03 3.787797 -0.757797 aurothioglucose -2.5 -2.366099 -0.1339009 avobenzone 4.81 4.864564 -0.05456439 azacitidine -3.5 -2.703172 -0.7968277 azaconazole 2.32 1.858447 0.4615531 azacyclonol 3.45 3.946838 -0.4968384 azadirachtin 1.09 1.401012 -0.3110116 azamethiphos 1.05 0.1400231 0.9099768 azanidazole 0.67 0.6489939 0.02100612 azaperone 3.3 3.288394 0.01160572 azaserine -2 -2 -5.195844E-14 azatadine 3.59 3.995081 -0.4050814 azathioprine 0.1 0.1 1.24345E-13 6-azauridine -2.14 -2.735785 0.5957848 AZddU -0.32 -0.32 -5.628831E-14 azelaic acid 1.57 1.953923 -0.3839225 azelastine 4.9 4.827638 0.07236207 azepane 1.68 1.24173 0.43827 azetidine 0.21 -0.07592965 0.2859297 azidamfenicol 0.19 0.1037137 0.08628634 azidocillin 2.31 2.07789 0.2321099 azimsulfuron 0.65 0.500342 0.149658 azinphos-ethyl 3.4 2.739755 0.6602447 azinphos-methyl 2.475 2.046568 0.4284321 azintamide 1.31 1.48617 -0.1761702 aziprotryn 3 3.318396 -0.3183963 aziridine -0.28 -0.4821407 0.2021407 azithromycin 4.02 3.413294 0.6067059 azlocillin 0.2 -0.04304581 0.2430458 azobenzene 3.82 4.17582 -0.3558202 2,2'-azobisisobutyronitrile 1.1 2.217461 -1.117461 azocane 2.17 1.713959 0.4560415 azocyclotin 5.3 5.901411 -0.6014102 azodicarbonamide -1.7 -1.29576 -0.4042401 azoxystrobin 2.5 2.598787 -0.09878657 azulene 3.2 2.916295 0.2837048 azure A 4.72 4.953004 -0.2330044 azure B 3.48 3.819426 -0.3394259 azure C 2.38 2.485357 -0.1053568 baclofen 1.3 1.3 3.73479E-12 baicalein 3.27 2.712986 0.5570143 balinol 4.54 4.389399 0.1506008 bamethan 1.26 1.663231 -0.4032315 bamifylline 1.63 1.752277 -0.1222773 bamipine 4.07 4.014577 0.0554231 barban 3.3 3.762319 -0.4623194 barbital 0.65 0.9246565 -0.2746565 barbituric acid -1.47 -2.048151 0.5781507 barthrin 6.19 6.346182 -0.1561819 Basic Fuchsin (1) -0.21 -0.5796573 0.3696572 batrachotoxin 3.86 4.014686 -0.1546861 batyl alcohol 7.2 7.245631 -0.04563081 Bayer polysiloxane insectici5.2 5.585906 -0.3859057 Bayer polysiloxane insectici5.1 5.007165 0.09283461 BCPC 3.8 3.780609 0.01939138 B,B'-Dithiodi-(a-aminopropio-5.08 -4.804837 -0.2751628 beclamide 1.76 1.908479 -0.1484786 beclobrate 6.13 5.863072 0.2669283 beclomethasone 2.03 2.714307 -0.6843069 befunolol 2.02 1.581298 0.438702 behenic acid 9.91 9.89245 0.01754913 behenyl alcohol 9.68 9.940915 -0.2609148 bemegride 0.51 0.06959505 0.440405 benactyzine 2.89 2.666023 0.2239768 benalaxyl 3.4 3.233106 0.1668945 benazepril 3.5 3.295491 0.2045094 benazolin 1.34 1.409973 -0.06997254 benazolin-ethyl 2.5 2.52391 -0.02391004 bencyclane 5.18 4.651794 0.5282059 bendazac 3.28 2.23198 1.04802 bendiocarb 1.7 1.988918 -0.2889176 benefin 4.5 4.700246 -0.2002457 benfluorex 4.67 5.057848 -0.3878484 benfuracarb 4.3 4.630711 -0.3307109 benfuresate 2.46 2.486831 -0.02683085 benmoxine 2.97 2.447097 0.5229034 benodanil 3.87 3.848255 0.02174443 benomyl 2.12 2.221961 -0.1019615 benorylate 2.15 2.364186 -0.2141861 benoxacor 2.7 2.573025 0.1269746 benoxaprofen 3.23 3.963225 -0.7332246 benperidol 3.91 3.68201 0.2279904 benquinox 2.98 2.98 -4.973799E-14 bensulfuron-methyl 0.61 0.718156 -0.108156 bensulide 4.2 3.95857 0.2414294 bensultap 3.36 2.83297 0.5270297 bentazone -0.46 0.51192 -0.97192 benthiazole 3.23 3.362027 -0.1320266 bentranil 3.4 3.535811 -0.1358106 benz[e]acephenanthrylene 5.78 6.098244 -0.3182439 beta-benzalbutyramide 1.86 1.998582 -0.1385817 benzal chloride 2.97 3.17772 -0.2077195 benzaldehyde 1.48 1.795852 -0.3158515 benzamide 0.64 0.7204413 -0.08044133 benzanilide 2.62 3.024115 -0.4041149 1,2-benzanthracene 5.76 5.460656 0.2993447 benzanthrone 4.81 4.795486 0.0145135 benzarone 4.25 4.34187 -0.0918699 benzbromarone 6.03 5.846237 0.1837636 benzene 2.13 1.927848 0.2021526 1,2-benzenedithiol 3.38 2.590737 0.7892627 benzenesulfonamide 0.35 0.3824823 -0.03248232 benzene sulfonic acid -0.495 -0.9508219 0.4558219 benzethonium chloride 4 4.287384 -0.2873836 benzhydrylamine 2.7 3.196586 -0.4965857 benzidine 1.34 1.388974 -0.04897444 benzil 3.38 3.267573 0.1124272 benzilic acid 2.3 2.277169 0.02283138 benzilonium bromide -0.32 -0.32 -5.381251E-13 benzimidazole 1.32 1.290364 0.0296362 benziodarone 6.59 6.664276 -0.07427534 benzipram 4.01 4.167155 -0.1571547 benznidazole 0.91 1.382121 -0.4721206 Benzo Azurine G 4.18 4.096825 0.08317465 benzocaine 1.86 1.662515 0.1974847 benzoctamine 3.54 3.90895 -0.3689502 benzofenap 4.69 5.133087 -0.4430864 benzo[b]fluoranthene 5.78 6.098244 -0.3182439 benzo[j]fluoranthene 6.11 6.098244 0.01175607 benzo[k]fluoranthene 6.11 6.117637 -0.007636359 benzofuran 2.67 2.654159 0.01584156 benzohydrol 2.67 2.616618 0.05338185 benzohydroxamic acid 0.26 0.518731 -0.258731 benzoic acid 1.87 1.649026 0.2209742 benzoic anhydride 2.26 3.342756 -1.082756 benzoin 1.84 2.775409 -0.9354087 benzonitrile 1.56 1.667825 -0.1078253 benzo[ghi]perylene 6.63 6.774618 -0.1446174 benzophenone 3.18 3.462132 -0.2821319 benzophenone-6 3.9 2.876189 1.023811 benzophenone oxime 3.2 2.402137 0.7978633 benzopurpurine 4B 3.72 3.135244 0.5847559 1,2-benzopyran 2.78 2.680596 0.09940411 benzo[a]pyrene 6.13 6.117637 0.01236362 benzo[e]pyrene 6.44 6.098244 0.341756 benzo[f]quinoline 3.43 3.385353 0.04464674 1,4-benzoquinone 0.2 -0.08291736 0.2829174 benzoquinonium chloride -1.56 -1.649456 0.08945607 benzoresorcinol 2.96 2.856411 0.1035892 1,2,3-benzotriazole 1.44 0.6530463 0.7869538 benzotrichloride 3.9 3.634704 0.2652959 benzotrifluoride 3.01 2.804325 0.2056748 benzoxazinone 1.06 1.12093 -0.06092982 benzoxazole 1.59 1.715716 -0.1257163 benzoximate 2.4 2.4 6.328271E-13 benzoxiquine 3.19 3.782237 -0.5922368 benzoxonium chloride 1.39 1.704458 -0.314458 benzoyl chloride 1.44 2.252836 -0.8128361 benzoyl peroxide 3.46 3.282806 0.1771941 benzoylprop-ethyl 4.27 4.592263 -0.3222634 3,4-benzphenanthrene 5.52 5.441263 0.07873692 benzphetamine 4.14 4.451281 -0.3112813 benzpiperylon 2.93 2.738116 0.1918846 benzquinamide 1.95 2.088719 -0.1387194 benzthiazole 2.01 1.930144 0.07985637 benzthiazuron 2.1 1.532449 0.567551 benzthonium chloride 4 4.107222 -0.1072221 benzydamine 4.21 4.142465 0.06753538 benzyl acetate 1.96 1.64087 0.3191301 benzyladenine 1.57 1.312403 0.2575972 benzyl alcohol 1.1 1.233152 -0.1331517 benzylamine 1.09 1.008888 0.08111235 6-benzylaminopurine 1.57 1.084371 0.4856293 N-benzylaniline 3.13 3.143905 -0.01390451 benzyl benzoate 3.97 3.487957 0.4820425 benzyl bromide 2.92 2.847161 0.07283928 benzyl chloride 2.3 2.720945 -0.420945 benzyl cinnamate 4.06 4.182734 -0.1227346 benzyl cyanide 1.56 1.260798 0.2992019 benzyl ether 3.31 3.81372 -0.5037199 benzyl ethyl ether 2.16 2.069009 0.09099153 benzyl formate 1.53 1.337559 0.1924405 benzylhydrochlorothiazide 0.93 1.926788 -0.996788 benzylideneacetone 2.07 2.063568 0.006432029 benzylideneaniline 2.82 3.778242 -0.9582422 benzyl methyl ether 1.92 2.143903 -0.2239036 1-benzyl-3-methyl-2-thiourea1.35 1.549794 -0.199794 benzylmorphine 2.98 2.591151 0.388849 benzylpenicillinic acid 1.83 1.152175 0.6778249 benzylpenicillin potassium -3.01 -3.417463 0.4074627 benzylpenicillin sodium -3.01 -3.145577 0.1355775 o-benzylphenol 3.54 3.692352 -0.1523522 p-benzyl phenol 3.47 3.52429 -0.05428998 benzyl salicylate 4.31 3.607224 0.7027764 benzylsulfamide 1.63 1.514728 0.1152721 benzyl sulfide 4.33 4.428976 -0.09897558 p-(benzylsulfonamido)benzoic2.78 3.28114 -0.5011396 2-benzyl-4,4,6-trimethyl-1,33.6 3.251723 0.3482771 benzylurea 0.73 0.4715198 0.2584802 bephenium 0.51 0.6321488 -0.1221488 berberine 2.08 1.811268 0.2687323 bergapten 2.14 2.045734 0.09426583 betaine -4.93 -4.898687 -0.0313129 beta ionone epoxide 2.365 3.109735 -0.7447351 betamethasone 1.94 2.277919 -0.3379184 betamethasone dipropionate 4.07 3.459092 0.610908 betaxolol 2.81 2.6865 0.1235 betazole -0.73 -0.3244753 -0.4055247 bethanechol chloride -3.37 -3.676658 0.3066585 bethanidine 1.96 0.9463963 1.013604 betulin 8.18 8.381412 -0.2014115 bevantolol 3 3.371528 -0.3715284 bevonium 1.37 1.37 -3.322231E-12 bezafibrate 4.25 3.993543 0.2564572 bezitramide 4.8 4.962223 -0.1622229 BHC (hexachlorocyclohexane) 4.26 4.055129 0.2048714 BHT 5.1 5.467068 -0.3670681 bialamicol 7.05 6.898485 0.1515148 bialaphos -1.07 -1.784418 0.7144181 bibenzonium bromide 0.63 0.5876684 0.04233161 bibenzyl 4.79 4.427152 0.3628484 bicine -3.27 -2.320656 -0.9493437 bicyclo(1,5)octane 4.05 3.748147 0.3018537 bicyclopyrone 1.45 1.362988 0.08701235 bietamiverine 3.25 3.487984 -0.2379844 bifenox 4.5 4.374828 0.1251715 bifenthrin 7.3 7.471347 -0.1713466 bifonazole 4.77 5.299367 -0.5293675 bilirubin 5.04 5.219809 -0.1798086 biliverdine 5.04 5.017826 0.02217394 binapacryl 4.49 5.177995 -0.6879956 binedaline 4.26 3.624706 0.635294 bioallethrin 4.68 4.97101 -0.2910106 bioethanomethrin 7.011 6.776258 0.2347418 biopterin -2.17 -1.865603 -0.3043969 bioresmethrin 7.11 6.459735 0.6502649 biotin 0.39 0.4555344 -0.06553444 biperiden 4.25 4.242774 0.007225316 biphenamine 5.05 4.894677 0.1553236 biphenyl 4.06 3.599375 0.4606245 p-biphenylamine 2.86 2.85831 0.001689871 N-biphenylmethylpyrid-4-one 2.5 3.034213 -0.5342133 2,2'-bipyridine 1.5 1.876589 -0.3765891 bisabolol 5.63 5.055795 0.5742053 bisacodyl 3.37 3.561043 -0.1910432 2,5-bis(1-aziridinyl)-3,6-bi-1.66 -1.366681 -0.2933193 bisbentiamine 4.78 4.727938 0.05206259 2,3,4,5 bis(2-butylene) tetr1.51 1.668829 -0.1588292 3,5-Bis(1,1-dimethylethyl)-413.41 13.67389 -0.2638922 bis(2-ethylhexyl)sebecate 10.08 9.292117 0.7878824 bismuth subsalicylate 2.46 2.166526 0.2934744 bisoxatin acetate 3.56 3.796242 -0.2362423 bisphenol A 2.16 3.670058 -1.510058 bisphenol B 4.13 3.948227 0.181773 bisoprolol 1.87 1.691106 0.1788941 bispyribac 1.74 1.741474 -0.001473934 bis(tributyltin) oxide 4.05 4.05 1.301181E-12 1,4-bis(trichloromethyl)benz4.62 5.535329 -0.9153292 bitertanol 4.3 3.350431 0.9495688 bithionol 5.91 6.184444 -0.2744446 bitoscanate 4.67 4.74349 -0.07348956 biuret -1.4 -1.838801 0.4388013 bivalirudin -2.24 -2.277984 0.03798393 BL-1280 3.3 3.362027 -0.06202665 blasticidin-S -4.69 -4.184186 -0.5058145 bolasterone 4.14 4.292055 -0.1520548 boldenone 3.05 3.205711 -0.1557112 boldine 2.43 2.858391 -0.4283909 bomyl -0.7 -0.7941229 0.09412286 boric acid -0.29 -0.29 -7.044365E-14 bornane 4.39 4.171599 0.2184007 d-borneol 2.69 2.904886 -0.2148854 bornyl acetate 3.86 3.49788 0.3621193 bornyl chloride 4.57 4.51182 0.05818054 brallobarbital 1.37 1.614047 -0.2440472 brazilin 1.19 1.089049 0.1009513 Brefeldin A 1.07 1.575384 -0.5053834 Brilliant green 2.02 2.648916 -0.628916 brodifacoum 8.5 8.150299 0.3497014 brodimoprim 2.01 2.052623 -0.04262295 bromacil 1.8 1.93892 -0.13892 bromadiolone 7.02 6.56475 0.4552502 bromal hydrate 1.25 1.405095 -0.1550945 bromazepam 2.05 2.418921 -0.3689216 Bromcresol purple 6.08 5.85331 0.22669 bromethalin 7.3 6.289578 1.010422 bromethrin 6.24 6.427381 -0.1873814 bromfeniramine 4.06 4.136691 -0.07669085 bromhexine 4.88 5.428644 -0.5486436 bromisovalum 1.14 0.8480726 0.2919274 N-bromoacetamide 0.44 0.3411851 0.09881488 2-bromoacetamide -0.52 0.3411851 -0.8611851 p-bromoacetanilide 2.29 1.876786 0.4132144 bromoacetic acid 0.41 0.3798178 0.03018216 bromoacetone 0.54 1.261551 -0.7215507 3-bromoaniline 2.1 1.925428 0.1745722 4-bromoaniline 2.26 1.925428 0.3345723 2-bromobenzaldehyde 2.6 2.548743 0.05125677 3-bromobenzaldehyde 2.6 2.580025 0.01997524 bromobenzene 2.99 2.712021 0.2779793 2-bromobenzoic acid 2.2 2.401917 -0.2019173 4-bromobenzoic acid 2.86 2.433199 0.426801 1-bromobutane 2.74 2.548338 0.1916623 2-bromobutanoic acid 1.42 0.9260774 0.4939226 bromobutide 4.02 4.369208 -0.3492078 3-bromo-d-camphor 3.31 4.070851 -0.760851 bromochloromethane 1.41 1.705534 -0.295534 bromo-DDT 7.343 7.141831 0.2011692 bromodichloromethane 2 2.227878 -0.2278778 bromoethane 1.61 1.45611 0.1538902 bromofenofos 5.9 6.145087 -0.2450867 bromoform 2.4 2.351271 0.04872931 1-bromohexane 3.805 3.53628 0.2687201 bromoiodomethane 1.93 2.17625 -0.2462499 bromomethane 1.19 1.1834 0.006600071 1-bromonaphthalene 4.06 3.863546 0.1964538 5-bromonicotinic acid 1.22 1.372965 -0.1529645 2-bromophenol 2.35 2.203484 0.146516 4-bromophenol 2.59 2.30397 0.2860297 bromophenoxim 3.3 4.100973 -0.8009732 2-bromo-1-phenylethanone 2.19 2.652602 -0.4626017 bromophos 5.21 5.052143 0.1578569 bromophos ethyl 6.15 5.859041 0.2909587 bromopride 2.83 2.209782 0.6202181 1-bromopropane 2.1 1.729659 0.3703404 2-bromopropane 2.14 1.729659 0.4103406 bromopropylate 4.4 4.425247 -0.02524713 bromosalicylchloranilide 5.02 4.741307 0.2786929 5-bromosalicylic acid acetat2.02 2.087891 -0.06789102 bromosaligenin 1.75 1.798075 -0.04807539 N-bromosuccinimide -1.19 -0.3434951 -0.8465049 8-bromotheophyllinate 0.5 0.2559224 0.2440776 bromothymol blue 8.99 8.578884 0.4111158 4-bromotoluene 3.42 3.186543 0.2334571 bromotriflouromethane 1.86 1.726495 0.1335055 5-bromouracil -0.21 -0.3780843 0.1680843 bromoxynil 2.99 2.641413 0.3485869 bromperidol 4.45 4.453816 -0.003816184 bromphenol blue 6.77 6.507407 0.2625929 brompyrazon 0.66 1.339863 -0.6798632 bromuconazole 3.24 3.342076 -0.1020756 bronopol -0.64 -0.5834031 -0.05659695 brotizolam 2.79 3.519066 -0.7290663 broxyquinoline 3.44 3.36843 0.07157002 brucine 0.98 1.575405 -0.5954054 bucetin 1.12 1.379416 -0.2594165 bucladesine 0.45 0.4801968 -0.03019683 buclosamide 3.62 3.26076 0.3592404 bucolome 3.12 1.726055 1.393945 bucrylate 2.33 2.317703 0.01229697 budesonide 2.18 2.508291 -0.3282912 budipine 5.1 4.861457 0.2385431 bufeniode 5.64 5.858196 -0.2181964 bufexamac 2.08 1.850305 0.2296952 buflomedil 2.97 2.43085 0.53915 buformin -1.2 -0.5231159 -0.6768841 bufotenin 1.46 1.95645 -0.4964495 bufuralol 3.5 3.54143 -0.04143057 bulbocapnine 3.15 3.357131 -0.2071305 bulbosan 3.38 3.494615 -0.1146151 bumadizone 3.1 2.254411 0.8455892 bumetanide 2.57 3.288776 -0.7187762 bupirimate 2.7 2.531577 0.168423 bupranolol 2.97 3.080047 -0.110047 buprenorphine 4.98 4.847992 0.1320075 buprofezin 4.3 3.830467 0.4695334 Busan 3.3 3.3 -7.256418E-13 buserelin 0.7 0.7 2.054357E-12 buspirone 2.63 2.283328 0.3466718 busulfan -0.52 -0.9217435 0.4017435 butabarbital sodium -2.11 -2.125435 0.01543498 butacarb 4.99 4.96358 0.02641947 butacetin 2.32 1.938268 0.3817322 butachlor 5.3 4.713711 0.5862892 1,3-butadiene 1.99 1.701837 0.2881626 butalbital 1.87 1.648877 0.2211226 butallylonal 2.2 2.229978 -0.02997811 butam 3 3.099186 -0.09918645 butamifos 3.25 3.275089 -0.02508854 n-butane 2.89 2.89 -5.551115E-14 1,2-butanediol -0.29 -0.1823545 -0.1076455 1,3-butanediol -0.29 -0.5182958 0.2282958 1,4-butanediol -0.83 -0.4500803 -0.3799197 2,3-butanediol -0.92 -0.92 4.797274E-13 1-butanethiol 2.28 2.433661 -0.1536608 1-butanol 0.88 0.9209318 -0.04093181 2-butanol 0.61 0.8126653 -0.2026654 2-butanone 0.29 0.9523199 -0.6623199 2-butanone oxime 0.63 0.2918314 0.3381686 6-butan-2-ylquinoline 4 4.00256 -0.00255989 butaperazine 4.81 5.211143 -0.4011435 butenachlor 3.51 4.185441 -0.6754411 butenafine 6.6 6.756975 -0.1569752 1-butene 2.4 1.996374 0.4036266 cis-2-butene 2.38 1.561343 0.8186572 trans-2-butene 2.31 1.561343 0.748657 butethal 1.73 1.753672 -0.02367183 buthidazole 0.34 1.026039 -0.6860393 buthiobate 7 6.864863 0.1351365 butocarboxim 1.1 0.7929918 0.3070083 butoctamide 1.88 2.419311 -0.5393108 butonate 2.92 2.471691 0.4483087 butopyronoxyl 2.42 2.336649 0.08335111 butorphanol 3.68 4.535466 -0.8554655 butoxycarboxim -0.81 -0.3705153 -0.4394847 2-butoxy ethanol 0.83 0.7456803 0.08431967 2-butoxyethanol acetate 1.57 1.666505 -0.09650537 2-(2-butoxyethoxy)ethylthioc1.68 0.5718326 1.108167 butoxytetraglycol -0.26 0.0841589 -0.3441589 butoxytriglycol 0.02 0.3272939 -0.3072939 butralin 5 4.561698 0.4383015 buturon 2.62 1.512093 1.107906 n-butyl acetate 1.78 1.798095 -0.01809466 sec-butyl acetate 1.72 1.73336 -0.01335974 tert-butyl acetate 1.4 1.193508 0.2064918 n-butylamine 0.97 0.8228512 0.1471488 sec-butylamine 0.74 0.7479852 -0.00798515 t-butylamine 0.4 0.7479852 -0.3479851 n-butyl 4-aminobenzoate 2.87 2.894978 -0.02497792 butylate 4.2 3.780079 0.4199205 butyl benzyl phthalate 4.73 4.740701 -0.01070091 butyl carbitol acetate 1.3 1.512288 -0.2122884 1,2 butylene oxide 0.86 1.290551 -0.4305509 butyl formate 1.3 1.225941 0.07405876 butyl iodide 3.06 2.957357 0.1026428 butyl 2-methylbutyrate 3.18 3.533394 -0.3533936 butyl nitrate 2.15 1.98354 0.1664598 n-butylnitrite 2.35 2.439877 -0.08987721 butyl oleate 9.49 9.706467 -0.2164668 butylparaben 3.57 3.129202 0.4407979 tert-butyl peroxybenzoate 2.89 2.245525 0.644475 butylphenyl methylpropional 4.072 4.689538 -0.6175374 butyl phthalyl butyl glycola4.15 4.031582 0.1184177 n-butyl propanoate 2.34 2.444541 -0.1045407 butyl stearate 9.7 9.968778 -0.2687781 1-butyne 1.53 1.199292 0.3307076 2-butyne 1.46 1.701837 -0.2418373 butyraldehyde 0.88 0.9789302 -0.09893023 n-butyric acid 0.79 0.8875854 -0.09758536 butyrin 3.31 3.275989 0.03401077 g-butyrolactone -0.64 0.1388402 -0.7788402 butyronitrile 0.53 0.7153504 -0.1853504 BW 348U87 2.67 2.777173 -0.1071725 cacodylic acid 0.36 -0.4154891 0.7754891 cadaverine -0.15 -0.1234728 -0.02652725 cadmium salicylate 3.58 3.733092 -0.1530915 cadusafos 3.9 3.960544 -0.06054353 cafaminol -0.08 -0.1241043 0.04410432 cafenstrole 3.21 1.921041 1.288959 caffeic acid 1.15 0.9586748 0.1913251 caffeine -0.36 -0.5142512 0.1542512 calcifediol 7.53 8.25763 -0.7276301 calcitriol 7.6 7.024068 0.5759321 calcium acetylsalicylate 0.73 0.3921701 0.3378299 calcium cyanamide -0.2 0.3016005 -0.5016005 calcium disodium EDTA -10.42 -9.86089 -0.5591101 calcium formate -2.47 -2.642989 0.1729895 calcium propionate -0.4 -0.629771 0.229771 calcium stearate 14.34 14.65474 -0.3147371 calcium thioglycolate -2.49 -3.068928 0.5789282 calotropin 1.95 1.686015 0.2639849 calusterone 4.14 4.292055 -0.1520548 camazepam 2.66 2.980654 -0.3206539 cambendazole 2.67 2.693882 -0.02388202 campesterol 9.16 9.396536 -0.2365364 camphene 4.35 3.865328 0.4846723 camphor 2.38 3.004011 -0.6240112 d-camphorcarboxylic acid 2.38 1.861235 0.5187649 camptothecin 1.74 1.941537 -0.201537 canavanine -4.26 -4.520524 0.2605239 candicidin D 3 2.786859 0.2131409 cannabidiol 8.01 7.966097 0.04390265 canrenone 2.68 2.698659 -0.01865854 canthaxanthin 14.1 14.39679 -0.2967912 canthoxal 2.5 1.5615 0.9385005 capramide DEA 3.014 2.380697 0.6333023 capric acid 4.09 3.858971 0.2310289 caproic acid 1.92 1.874688 0.04531214 caprolactam 0.66 0.498007 0.161993 caprylic acid 3.05 2.86515 0.1848502 capsaicin 4 4.290387 -0.2903866 captafol 2.8 2.851371 -0.05137104 captan 2.8 2.093629 0.7063712 captopril 0.34 0.9524332 -0.6124332 carbachol -3.78 -3.62414 -0.1558598 carbanolate 2.65 2.567235 0.08276533 carbarsone -1.25 -1.067449 -0.1825507 carbaryl 2.36 2.167481 0.1925184 carbendazim 1.6 1.547543 0.05245734 carbenicillin 1.13 1.127093 0.00290704 carbenoxolone 7.06 7.419163 -0.3591634 carbetamide 1.52 1.739407 -0.2194066 carbetidine 1.38 1.693645 -0.3136449 carbidopa -1.9 -1.801709 -0.09829105 carbimazole 0.53 1.032345 -0.5023454 carbiphene 4.71 4.56796 0.1420397 carbocloral 1.84 1.09345 0.7465501 carbofuran 1.32 1.973407 -0.6534072 beta-carboline 3.17 2.544026 0.6259742 carbomycin 2.4 2.051348 0.348652 carbon tetrachloride 2.83 2.688735 0.1412647 carbonylcyanide 4-(trifluoro3.68 3.118091 0.5619096 carbophenothion 5.33 5.136753 0.1932466 carboquone -0.15 -0.1846334 0.03463336 carbosulfan 6.05 5.769907 0.2800932 carboxin 2.17 1.869516 0.3004842 carbutamide 1.01 0.5847933 0.4252068 L-carnosine -1.81 -1.68365 -0.1263504 beta-carotene 15.51 16.47433 -0.964331 carotol 4.81 5.083116 -0.2731157 caroxazone -0.73 -0.414641 -0.315359 carphenazine 3.34 3.810587 -0.4705873 carpipramine 5.23 5.150472 0.07952829 carprofen 3.79 4.123977 -0.3339772 cartap 0.53 0.1158675 0.4141325 carteolol 1.42 1.303628 0.1163724 carubicin 2.4 2.207706 0.1922936 carvacrol 3.49 3.782465 -0.2924653 carvedilol 4.19 4.660141 -0.4701407 carveol 3.12 2.764806 0.3551936 carvone 3.07 2.881349 0.1886507 caryophyllene 6.3 6.030172 0.2698279 catechol 0.88 1.01126 -0.1312603 cathine 0.22 -0.03284113 0.2528411 CDAA 1.79 1.302763 0.4872366 CDEA 1.08 0.7155698 0.3644302 CDEC 3.15 3.062032 0.08796757 cedrol 4.33 5.381625 -1.051625 cedryl acetate 6.21 5.522736 0.687264 cefamandole 0.5 -0.1188545 0.6188545 cefatrizine -1.21 -0.7806354 -0.4293647 cefazolin -0.58 -0.9910706 0.4110706 cefixime -0.4 -0.6918113 0.2918113 cefmenoxime -1.3 -0.6519551 -0.6480449 cefmetazole -0.6 -0.621617 0.02161696 cefoperazone -0.74 -0.3649052 -0.3750948 cefotaxime -0.5 -0.7235155 0.2235154 cefotiam -1.4 -1.585701 0.1857008 cefoxitin -0.02 0.09135944 -0.1113594 cefroxadine -0.98 -0.5274029 -0.4525972 cefuroxime -0.16 -0.412183 0.252183 celecoxib 3.47 3.80915 -0.3391496 celery ketone 2.8 2.67221 0.1277901 celestin blue 2.51 1.957127 0.5528734 cellobiose -5.03 -5.17223 0.1422299 CEPC 3.13 3.069578 0.06042161 cephaeline 4.89 4.95121 -0.06121038 cephalexin 0.65 0.4612451 0.1887549 cephaloglycin -0.5 -0.3269728 -0.1730272 cephaloridine -1.62 -1.344423 -0.2755773 cephalothin 0 0.6175653 -0.6175653 cephradine 0.41 0.6761991 -0.2661991 cerotic acid 11.87 11.93049 -0.06048696 cervolide 3.7 4.217857 -0.517857 cetalkonium chloride 4.89 4.738555 0.1514443 cetearyl octanoate 10.82 10.97312 -0.1531194 ceteth-1 7.17 6.670962 0.4990383 ceteth-2 6.82 6.415277 0.4047226 cetilistat 9.93 9.611908 0.3180925 cetirizine 2.16 2.157511 0.002489069 cetrimonium bromide 7.76 7.312273 0.4477279 cetyl acetate 7.74 7.99727 -0.2572705 cetyl alcohol 7.25 6.904018 0.3459819 cetyldimethylethylammonium b3.68 4.164465 -0.4844648 cetyl lactate 6.69 6.544634 0.1453661 cetyl palmitate 15.05 15.05658 -0.006580384 cetyl ricinoleate 13.85 14.4697 -0.6197039 CGA 41065 5.45 5.414656 0.03534345 trans-chalcone 3.66 4.152246 -0.4922453 chamazulene 5.51 4.983966 0.5260336 chavicol 2.91 2.674082 0.2359183 chelidonine 2.91 1.970493 0.9395073 chinomethionat 3.78 3.611228 0.1687725 chloralantipyrine 0.59 0.7193887 -0.1293887 chloral formamide 1.67 1.381746 0.2882537 chloral hydrate 0.99 1.220005 -0.2300051 chloralose 1.02 1.024243 -0.004242524 chloramben 2.52 2.204221 0.3157785 chlorambucil 3.1 3.656494 -0.5564944 chloramine B 0.29 0.318913 -0.02891302 chloramine T 0.84 0.811087 0.02891302 chloramphenicol 1.14 0.9194455 0.2205545 chloramphenicol palmitate 9.04 8.984828 0.05517217 chloranil 2.22 3.543009 -1.323009 chlorbenside 5.59 5.495307 0.09469297 chlorbromuron 3.3 2.580663 0.7193373 chlorbufam 3.02 3.015001 0.004998602 chlordane 6.26 6.707685 -0.4476843 chlordantoin 3.69 3.230951 0.4590494 chlordecone 5.41 5.375951 0.03404899 chlordiazepoxide 2.44 2.44 -9.090506E-13 chlordimeform 2.89 3.158901 -0.2689012 chlorfenac 3.2 3.016755 0.1832453 chlorfenapyr 4.83 4.743311 0.08668874 chlorfenethol 4.45 4.912571 -0.4625718 chlorfenprop methyl 3.4 3.766894 -0.3668936 chlorfenson 3.9 4.51892 -0.6189204 chlorfenvinphos 3.5 4.251482 -0.7514826 chlorfluazuron 5.8 5.716144 0.08385614 chlorflurazole 3.49 3.678001 -0.1880013 chlorflurenol 2.88 3.615451 -0.7354513 chlorguanide 2.53 1.991293 0.5387073 chlorhexadol 1.59 1.872462 -0.2824619 chlorhexidine 3 3.194035 -0.1940349 chloridazon 2.2 1.213647 0.9863527 chlorimuron-ethyl 0.36 0.952224 -0.5922239 chlormadinone acetate 3.95 4.408028 -0.4580274 chlormephos 3.04 3.149615 -0.1096154 chlormequat chloride -3.8 -3.8 9.080781E-11 chlormethiuron 2.82 3.235738 -0.4157384 chlormezanone -0.26 -0.26 -1.583178E-13 chlormidazole 4.68 4.074719 0.6052806 chlornaphazine 4.84 4.260144 0.5798559 chlornitrofen 4.8 5.098713 -0.2987127 chloroacetic acid 0.22 0.3181214 -0.09812137 chloroacetone 0.02 0.02 1.669047E-13 chloroacetonitrile 0.45 1.017051 -0.5670511 4'-chloroacetophenone 2.32 2.307197 0.01280313 2-chloroaniline 1.9 1.931445 -0.03144509 3-chloroaniline 1.88 1.831472 0.04852843 4-chloroaniline 1.83 1.831472 -0.001471522 2-chlorobenzaldehyde 2.33 2.238955 0.09104504 4-chlorobenzaldehyde 2.09 2.486068 -0.3960686 4-chlorobenzamide 1.51 1.410448 0.0995517 chlorobenzene 2.84 2.585805 0.2541951 chlorobenzilate 3.5 3.935914 -0.4359141 2-chlorobenzoic acid 2.039 2.092129 -0.05312908 3-chlorobenzoic acid 2.68 2.339243 0.3407573 4-chlorobenzoic acid 2.65 2.339243 0.3107574 4-chlorobenzotrifluoride 3.6 3.494752 0.1052478 1-chlorobutane 2.64 2.486641 0.1533589 2-chlorobutane 2.33 1.942353 0.3876473 3-chloro-4-cresol 3.1 2.60018 0.49982 chlorodifluoroacetic acid 0.82 0.6799744 0.1400256 1-chloro-1,1-difluoroethane 2.05 1.755427 0.2945735 chlorodifluoromethane 1.08 1.483557 -0.4035565 2-chloro-1,3-dimethylbenzene3.73 3.366976 0.3630236 2-chloro-1,4-dimethylbenzene3.86 3.483593 0.3764074 1-chloro-2,4-dinitrobenzene 1.85 2.431573 -0.5815731 chlorodinitronaphthalene 3.315 2.875268 0.4397318 chloroethane 1.43 1.394413 0.03558662 2-chloroethanol 0.03 0.7853903 -0.7553902 2-chloroethyl ether 1.29 1.551149 -0.2611496 chloroform 1.97 2.166181 -0.1961814 1-chloroheptane 4.15 3.969815 0.1801856 1-chlorohexane 3.54 3.474584 0.06541644 alpha-chlorohydrin -0.53 0.06392003 -0.59392 chloromethane 0.91 1.121704 -0.2117035 2-chloro-2-methylbutane 2.52 2.217582 0.3024179 3-chloro-3-methyl-1-butyne 2.17 1.994346 0.1756539 chloromethyl methyl sulfide 1.17 1.680295 -0.5102955 5-chloro,3-methyl,4-nitropyr1.07 1.07 -3.619327E-14 1-chloro-2-methylpropene 2.58 2.082427 0.4975729 3-chloro-2-methyl-1-propene 2.48 2.305914 0.174086 chloroneb 3.44 3.113005 0.3269955 1-chloro-2-nitrobenzene 2.24 2.403191 -0.1631912 1-chloro-3-nitrobenzene 2.46 2.517807 -0.05780752 1-chloro-4-nitrobenzene 2.39 2.517807 -0.1278075 4-chloro-N-methylaniline 2.27 2.25902 0.01097973 1-chloropentane 2.73 2.980192 -0.2501924 chlorophacinone 5.5 5.25773 0.2422702 chlorophene 4.18 4.33292 -0.1529199 2-chlorophenol 2.15 2.093398 0.05660224 3-chlorophenol 2.5 2.210014 0.289986 4-chlorophenol 2.39 2.210014 0.1799861 chloropicrin 2.09 2.09 1.287859E-14 chloropon 1.93 1.634469 0.2955308 1-chloropropane 2.04 1.667963 0.3720369 2-chloropropane 1.9 1.667963 0.2320369 chloropropylate 4.41 4.172815 0.2371844 chloroquine 4.63 4.955895 -0.3258954 4-chlororesorcinol 1.8 1.717607 0.08239286 chlorothalonil 3.05 2.717838 0.3321618 chlorothiazide -0.24 -0.3202723 0.08027226 m-chlorotoluene 3.28 3.092587 0.1874132 o-chlorotoluene 3.42 2.975971 0.4440294 p-chlorotoluene 3.33 3.092587 0.2374131 3-chloro-p-toluidine 2.27 2.249566 0.02043376 chlorotoluron 2.5 2.403668 0.09633233 chlorotrianisene 6.22 6.034477 0.1855227 chloroxine 2.95 2.980815 -0.03081542 chloroxuron 3.65 3.785999 -0.1359986 chloroxylenol 3.27 2.991186 0.2788143 chlorozotocin -1.02 -1.02 9.170442E-13 chlorphenesin 1.5 1.655159 -0.1551595 chlorphenoxamide 3.19 3.045234 0.1447656 chlorphonium 3.1 3.1 1.77458E-12 chlorphoxim 4.56 4.263789 0.2962109 chlorproguanil 3.17 3.196345 -0.02634442 chlorpromazine 5.41 4.595508 0.8144915 chlorpropamide 2.27 2.235741 0.03425857 chlorpropham 3.5 2.971209 0.5287911 chlorprothixene 5.18 5.453425 -0.2734255 chlorpyrifos 4.96 5.158248 -0.1982481 chlorpyrifos-methyl 4.24 4.315106 -0.07510673 chlorquinaldol 3.5 3.617594 -0.1175945 chlorquinox 3.69 3.181458 0.5085421 chlorsulfuron 1.8 1.645776 0.1542235 chlortetracycline -0.62 -0.2646522 -0.3553478 chlortalidone 0.85 0.5058668 0.3441332 chlorthenoxazine 2.39 2.27321 0.11679 chlorthiamid 2.96 2.913646 0.0463538 chlorthiophos 5.8 5.823573 -0.02357257 chlorxylenol 3.27 2.991186 0.2788143 chlorzoxazone 1.59 1.59 -7.704948E-14 chlozolinate 3.3 2.912228 0.3877723 cholecalciferol 9.09 9.637974 -0.5479739 5alpha-cholestane 10.36 10.29337 0.06662894 5alpha-cholestanol 8.82 8.882922 -0.06292234 cholesterol 9.62 8.686797 0.9332029 cholic acid 2.02 1.818973 0.2010267 choline -5.16 -4.43486 -0.7251394 choline alfoscerate -5.15 -5.524638 0.3746376 chromotrope 2B 1.32 1.438667 -0.118667 chrysene 5.73 5.441263 0.288737 chrysin 3.52 3.162546 0.3574539 chrysoidine 2.13 2.491163 -0.3611626 chrysoidine free base 2.13 2.366393 -0.2363924 ciclonicate 4.2 3.903854 0.2961461 ciclopirox 2.73 2.50505 0.2249495 cicrotoic acid 3.67 2.764366 0.9056338 cicutoxin 4.55 4.732503 -0.1825031 cimetidine 0.4 0.1733107 0.2266893 cinchonidine 2.82 3.103875 -0.2838752 cinchonine 2.68 3.103875 -0.4238751 cinchophen 3.79 3.162479 0.6275209 cinerin II 4.98 4.654233 0.3257671 cinmethylin 3.84 4.581641 -0.7416407 trans-cinnamaldehyde 1.9 1.708903 0.1910971 cinnamamide 1.43 1.197241 0.232759 trans-cinnamic acid 2.13 1.875262 0.254738 cinnamyl alcohol 1.95 1.597601 0.352399 cinnamonitrile 1.84 2.072401 -0.2324013 cinnarizine 5.77 5.296153 0.4738474 cinnoline 0.93 1.383629 -0.4536294 cinosulfuron -0.2 0.0321412 -0.2321412 cinoxacin 1.59 1.881154 -0.2911544 ciprofloxacin 0.28 0.08896804 0.191032 cisapride 3.09 3.291749 -0.2017492 citalopram 3.74 3.482626 0.2573738 citicoline -6.94 -6.93549 -0.00451018 citral 3.45 3.140757 0.3092431 citral diethylacetal 3.7 3.613338 0.0866617 citral dimethylacetal 3.574 3.380438 0.1935617 citric acid -1.64 -1.872891 0.2328906 citronellal 3.53 3.330774 0.1992256 beta-citronellol 3.91 3.258808 0.6511921 citronellyl acetate 4.22 4.414321 -0.1943212 citronellyl formate 3.8 3.815952 -0.01595241 citronellyl oxyacetaldehyde 3.26 3.650818 -0.3908183 citrulline -3.19 -3.718908 0.5289083 Citrus Red 2 5.65 5.073547 0.5764529 clanobutin 2.7 3.484061 -0.7840614 clarithromycin 3.16 3.607141 -0.4471414 clebopride 3.58 3.468408 0.1115917 clemizole 4.4 4.686759 -0.2867582 clenbuterol 2 2.325877 -0.3258766 clindamycin 2.16 2.017475 0.142525 clobazam 2.12 2.332484 -0.2124838 clobetasol 17-propionate 3.5 3.388613 0.1113869 clobetasone 2.61 2.340387 0.2696131 clobetasone 17-butyrate 3.76 3.803474 -0.04347439 clocythrin 7 7.451448 -0.4514485 cloethocarb 1.4 1.326658 0.07334164 clofazimine 7.66 7.933842 -0.2738425 clofencet 2.35 1.941794 0.4082058 clofenciclan 4.01 5.005455 -0.9954543 clofentezene 3.1 3.267797 -0.1677966 clofibrate 3.62 3.526227 0.09377311 clofibric acid 2.57 2.353369 0.2166315 cloflucarban 5.22 4.647282 0.5727178 clofoctol 8.59 8.693187 -0.1031863 clofop isobutyl 6.13 6.232282 -0.1022815 cloforex 4.16 3.516956 0.6430442 clomazone 2.54 2.606907 -0.06690676 clomeprop 4.8 4.879656 -0.07965592 clomethiazole 2.12 2.220938 -0.1009386 clometocillin 2.96 2.73615 0.2238502 clomifene 6.74 6.748081 -0.008080999 clomipramine 5.19 4.771421 0.4185789 clomocycline -1.54 -1.69134 0.1513397 clonazepam 2.41 2.797909 -0.3879091 clonidine 1.59 2.392476 -0.8024762 clonitazene 5.18 5.113548 0.06645187 clonixon 4.58 3.725156 0.8548435 clopamide 1.87 1.908629 -0.03862944 clopenthixol 4.18 4.193354 -0.0133539 clopidol 2.71 2.556358 0.1536421 clopimozide 7.1 6.937292 0.1627081 cloprop 2.39 2.078139 0.3118611 cloquintocet-mexyl 5.03 5.280632 -0.250632 clorazepic acid 2.05 2.564892 -0.5148922 clorprednol 1.68 1.908898 -0.2288977 clorsulon 1.09 0.7594595 0.3305405 clortermine 2.85 3.036669 -0.1866687 closantel 8.11 8.203367 -0.09336761 clospirazine 5.76 5.453395 0.3066051 clostebol 3.76 4.60742 -0.8474206 clotiapine 3.84 3.463844 0.3761556 clotrimazole 6.26 6.065253 0.1947476 cloxacillin 2.48 2.657001 -0.1770015 cloxazolam 3.91 2.967117 0.9428827 cloxyquin 2.88 2.411989 0.4680106 clozapine 3.23 3.162591 0.0674092 CMA -1.18 -1.703677 0.5236775 CNP 4.97 5.098713 -0.1287131 cobalt 0.23 0.4705037 -0.2405037 cobalt acetate -0.58 -0.58 -3.499423E-13 cocaine 2.3 2.662209 -0.3622086 cocamide DEA 3.94 3.466984 0.4730159 cocamide MEA 3.69 3.80594 -0.1159401 codeine 1.19 1.099582 0.09041777 codelure 4.34 4.092153 0.247847 coenzyme A -5.34 -5.414446 0.07444611 coffearin -2.53 -2.950349 0.4203492 colchicine 1.3 0.9121325 0.3878675 colfosceril palmitate 9.81 10.01891 -0.2089088 compactin 3.95 3.70887 0.24113 coniferan 4.49 4.601227 -0.1112273 Z-coniferyl alcohol 1.19 1.374052 -0.1840516 coniine 2.59 2.746081 -0.1560813 copper gluconate -7.51 -7.51 -2.092548E-12 copper phthalocyanine 6.6 6.351612 0.2483877 copper 8-quinolinolate 2.46 3.188563 -0.7285625 copper sulfate -3.45 -3.45 2.797762E-14 5beta-coprostanol 8.82 8.882922 -0.06292234 coronene 7.38 7.450991 -0.07099081 coroxon 2.71 2.670089 0.03991156 corticosterone 1.94 2.249858 -0.3098578 cortisol 1.61 1.707523 -0.09752342 cortisone 1.47 0.9327525 0.5372475 cortodoxone 3.08 2.87949 0.2005103 cotinine 0.07 0.7913924 -0.7213925 coumachlor 2.88 3.25883 -0.3788302 coumaphos 4.13 3.79887 0.3311304 coumaran 2.14 2.198158 -0.05815766 p-coumaric acid 1.79 1.467212 0.3227883 coumarilic acid 2.41 2.294773 0.1152267 coumarin 1.39 1.496226 -0.1062259 coumatetralyl 3.46 4.145669 -0.6856689 coumestrol 1.57 1.643272 -0.07327169 3-CPA 2.39 1.685671 0.704329 4-CPA 2.25 1.685671 0.5643288 CPMC 1.64 1.504021 0.1359791 creatine -1.877 -2.381823 0.5048234 creatinine -1.76 -1.483917 -0.2760835 creosol 1.88 2.213322 -0.3333216 m-cresol 1.98 1.994739 -0.01473932 o-cresol 1.98 1.894253 0.085747 p-cresol 1.97 1.994739 -0.02473931 m-cresyl acetate 2.09 2.259411 -0.1694107 crimidine 1.31 2.116895 -0.806895 crocetin 5.82 5.936921 -0.1169209 cromolyn 1.92 1.92 -4.174439E-13 cropropamide 1.56 1.881497 -0.3214971 crotamiton 2.73 3.044223 -0.3142225 crotethamide 1.06 1.193129 -0.1331287 crotonaldehyde 0.6 0.317432 0.282568 crotonic acid 0.85 0.4837912 0.3662089 crotononitrile 0.62 0.7160566 -0.09605666 crotoxyphos 2.1 2.089463 0.01053691 crown ether (18-crown-6) -0.68 -0.7376043 0.05760434 crown ether (dibenzo-18-crow1.836 2.216468 -0.3804683 crufomate 3.42 3.445054 -0.02505383 cryptoxanthin 16.08 13.23178 2.848216 Crystal Violet 0.51 0.6824006 -0.1724007 cumene 3.66 3.523896 0.1361047 cumene hydroperoxide 2.16 1.596793 0.5632071 cuminaldehyde 3.17 3.391899 -0.2218993 cumin nitrile 3 3.24179 -0.2417895 curcumin 3.29 3.723313 -0.4333133 cyacetacide -1.27 -2.00923 0.7392297 cyamemazine 4.53 4.505279 0.02472117 cyanazine 2 2.128011 -0.1280114 cyanic acid -0.46 -0.3653998 -0.0946002 2-cyanobenzoic acid 1.1 1.389939 -0.2899393 cyanobutane 1.15 1.20112 -0.05112046 4-cyanobutyl benzoate 2.05 2.383425 -0.3334245 cyanofenphos 4.29 4.739654 -0.4496539 cyanogen 0.07 0.1604449 -0.09044492 cyanophos 2.65 2.930031 -0.2800306 3-cyanopyridine 0.23 0.6288928 -0.3988928 4-cyanopyridine 0.46 0.6288928 -0.1688928 cyanuric acid -1.414 -1.871526 0.4575255 cyanuric chloride 1.997 2.292611 -0.2956109 cyanuric fluoride 1.21 0.3759254 0.8340747 cyclacillin 1.31 1.439084 -0.1290844 cyclamen aldehyde 4 3.889618 0.1103817 cyclamen homoaldehyde 4.4 4.649387 -0.2493872 cyclandelate 4.1 4.295367 -0.1953672 cyclarbamate 5.39 5.273809 0.1161904 cyclic AMP -2.95 -2.807137 -0.1428626 cyclic GMP -4.57 -3.894468 -0.6755325 cyclizine 2.97 2.859256 0.1107441 cycloate 3.6 3.829932 -0.2299325 cyclobarbital 1.77 1.928664 -0.158664 cyclobendazole 2.03 2.253134 -0.2231338 cyclobutane 2.19 2.104089 0.08591124 cyclobutanol 0.66 0.4468142 0.2131858 cyclobutanone 0.14 0.3241633 -0.1841633 cyclobutyrol 2.25 1.927784 0.3222156 cyclodecane 5.14 5.049599 0.09040098 cyclofenil 5.37 5.244296 0.1257042 cycloguanil 0.96 1.325001 -0.3650007 cycloheptane 4 3.502574 0.497426 1,3-cyclohexadiene 2.47 2.426595 0.04340507 1,4-cyclohexadiene 2.3 2.390271 -0.09027107 cyclohexane 3.44 3.019908 0.4200922 1,2-cyclohexanediol 0.15 0.3713859 -0.2213859 1,4-cyclohexanediol -0.09 -0.3572995 0.2672995 cyclohexanol 1.23 1.663869 -0.433869 cyclohexanone 0.81 1.146259 -0.3362595 cyclohexene 2.86 2.681173 0.1788272 cycloheximide 0.55 1.000493 -0.4504931 cyclohexylamine 1.49 1.253013 0.2369865 cyclohexylcarbinol 2.13 2.005475 0.124525 cyclohexyl chloride 3.36 3.221786 0.1382144 2-cyclohexyl-4,6-dinitrophen4.12 3.887227 0.2327734 cyclohex-1,2-ylenediamine 0.09 0.464169 -0.374169 1-cyclohexylethanol 2.42 2.63456 -0.2145603 2-cyclohexylethanol 2.46 2.324733 0.1352666 cyclohexyl ethyl acetate 3.51 2.934157 0.5758428 2-cyclohexyl-1,6-heptadien-33.5 4.42825 -0.92825 2-cyclohexylidene-2-phenylac4 4.13627 -0.1362695 cycloleucine -0.054 -0.054 -1.917078E-13 cyclonite 0.87 0.87 2.331468E-14 cyclooctane 4.45 4.001745 0.4482553 cyclooct-4-en-1-yl methyl ca2.9 3.217246 -0.3172455 cyclopentadecanone 5.55 5.229565 0.3204349 cyclopentadec-4-en-1-one 5.35 5.694156 -0.3441561 cyclopentadiene 2.25 2.028697 0.2213027 cyclopentamine 3.01 3.078414 -0.06841438 cyclopentane 3 2.553746 0.4462539 cyclopentanol 0.71 1.047089 -0.3370894 cyclopentanone 0.63 0.7269592 -0.09695916 cyclopentobarbital 1.51 1.54591 -0.03591027 cyclopropane 1.72 1.670936 0.04906411 cyclopropanecarboxylic acid,3.24 3.655019 -0.4150186 cyclopropyl methyl ether 0.86 1.065482 -0.2054816 d-cycloserine -1.72 -1.672881 -0.04711909 cyclosporin A 2.92 2.948805 -0.02880489 cyclosulfamuron 2.05 2.384351 -0.3343508 cyclovalone 4.18 4.191997 -0.01199708 cycloxydim 2.36 1.976245 0.3837548 cycluron 2.84 2.738459 0.1015411 cyfluthrin 5.95 6.067042 -0.1170419 cyhalothrin 6.8 6.737312 0.06268834 cyhexatin 6.63 6.231504 0.3984954 m-cymene 4.5 4.001358 0.4986427 o-cymene 4.38 3.970076 0.4099243 p-cymene 4.1 4.001358 0.09864258 cymoxanil 0.59 0.59 -7.438494E-14 cynarin 1.64 1.670355 -0.03035466 cypendazole 0.92 1.708646 -0.7886456 cypermethrin 6.6 6.390277 0.2097227 cyphenothrin 6.62 6.479952 0.1400474 cypionic acid 2.85 2.16634 0.6836604 cyprazine 3.3 3.285186 0.01481399 cyproconazole 2.91 2.91 -2.193801E-13 cyprodinil 4 3.928222 0.07177807 cyprofuram 1.16 0.8768397 0.2831603 cyproheptadine 4.69 5.096416 -0.4064159 cypromid 3.83 3.43522 0.3947804 L-Cystathionine -4.8 -4.57327 -0.2267297 cysteamine -0.2 0.0141002 -0.2141002 Cysteic acid -6.2 -6.334356 0.1343563 L-Cysteine -2.49 -2.686838 0.1968379 L-Cystine -5.08 -4.804837 -0.2751628 cytarabine -2.46 -2.387957 -0.07204338 cythioate 1.31 1.537852 -0.2278519 cytidine -2.51 -2.387957 -0.1220433 cytisine 0.6 0.8648384 -0.2648383 cytosine -1.73 -1.28324 -0.4467604 2,4-D 2.2 2.174887 0.02511328 dacarbazine -0.24 -0.6810526 0.4410526 dactinomycin -0.91 -1.016133 0.1061327 daidzein 2.55 2.885493 -0.3354928 dalapon 0.78 1.112545 -0.3325452 dalfampridine 0.32 -0.02472787 0.3447279 damascol 3.215 3.176312 0.03868737 delta-damascone 4.2 4.214133 -0.01413339 daminozide -1.51 -1.119416 -0.3905835 danazol 4.21 3.99873 0.2112698 dantron 3.94 3.140545 0.7994552 dapiprazole 2.44 2.343405 0.09659545 dapsone 0.97 0.5175369 0.4524632 daunorubicin 1.83 1.819634 0.01036631 dazomet 0.63 0.04440611 0.5855939 2,4-DB 3.53 3.250985 0.2790152 DBNPA 0.82 0.8615355 -0.04153553 2,4-D-butyl 4.38 4.312595 0.06740544 D & C Orange no. 5 5.13 4.838859 0.2911415 DCPA 4.4 4.569337 -0.1693369 DCPM 5.11 4.539747 0.5702535 D & C Red no. 30 5.92 6.279757 -0.3597563 D & C Yellow no. 11 4.1 3.409902 0.6900976 DDDP 6.68 6.035261 0.6447388 DDE 6.51 6.235453 0.2745469 DDT 6.91 6.889399 0.0206009 deanol -0.94 -0.8187222 -0.1212778 decachlorobiphenyl 8.16 8.611506 -0.4515054 decalin 4.2 4.284399 -0.08439916 decamethylcyclopentasiloxane5.2 5.585906 -0.3859057 decanal 3.76 3.950316 -0.1903162 n-decane 5.01 5.268369 -0.2583689 1-decanol 4.57 3.897357 0.6726431 2-decanone 3.73 3.359663 0.3703367 3-decanone 3.2 3.755396 -0.5553957 4-decanone 3.2 3.805408 -0.6054075 decatone 3.7 3.63244 0.06755988 9-decenal 3.6 3.669961 -0.06996118 4-trans-decenal 3.8 3.687763 0.1122371 1-decene 5.7 4.987174 0.7128257 9-decen-1-ol 3.65 3.616162 0.03383802 decimemide 4.67 4.778699 -0.1086988 decoquinate 7.8 7.690333 0.1096671 DEET 1.25 2.291195 -1.041195 DEF 5.7 6.792786 -1.092786 deferiprone -0.77 -1.017082 0.247082 deferoxamine (DFO) -2.2 -2.563334 0.3633345 deflazacort 1.31 1.189094 0.120906 dehydroacetic acid -2.339 -1.989914 -0.3490861 L-dehydroascorbic acid -1.8 -2.11403 0.3140301 (3beta)-7-dehydrocholesterol8.65 8.567112 0.08288803 dehydroemetine 5.24 5.293795 -0.05379499 dehydroepiandrosterone (DHEA3.23 3.594782 -0.3647816 deltamethrin 6.2 6.707228 -0.5072286 demecarium bromide -1.75 -1.75 7.362999E-13 demeclocycline -1.14 -0.5430653 -0.5969347 demecolcine 1.37 1.860411 -0.4904106 demeton 3.21 3.105346 0.1046538 demeton-O-methyl 1.59 1.59 2.725153E-12 demeton-S-methyl 1.02 1.142026 -0.1220255 demexiptiline 4.95 4.94342 0.006580039 denatonium benzoate 1.78 1.145253 0.6347466 deoxycholic acid 3.5 3.733288 -0.2332876 deoxycorticosterone 2.827 3.343553 -0.5165533 2-deoxy-D-glucose -2.69 -2.84072 0.1507199 5-deoxystrigol 1.79 2.180773 -0.3907725 dequalinium chloride 4.29 4.167127 0.1228731 desflurane 1.2 1.619636 -0.4196355 desipramine 4.9 4.90658 -0.006580039 desmedipham 3.39 2.912666 0.4773345 desmetryn 2.38 2.347243 0.0327573 desogestrel 5.65 6.035279 -0.3852792 desomorphine 2.47 2.912441 -0.4424406 desonide 2.79 2.591751 0.1982488 desoximetasone 2.35 2.124239 0.2257607 dettol 3.35 2.991186 0.3588143 dexamethasone 1.83 1.817132 0.01286758 dexetimide 3.55 3.249599 0.3004014 dexpanthenol -0.92 -0.7004887 -0.2195114 dextromoramide 3.61 3.391515 0.2184849 diacetone alcohol -0.34 0.003746389 -0.3437464 diacetylmorphine 1.58 1.799945 -0.2199451 diafenthiuron 6 6.048052 -0.04805247 dialifos (dialifor) 4.69 4.69 -3.552714E-15 diallate 5.23 5.23 1.081801E-12 diamidfos 0.32 0.725984 -0.405984 3,5-diaminobenozic acid -0.51 -0.5769036 0.06690368 a,e-Diaminocaproic acid -2.99 -3.568419 0.5784191 2,4-diamino-6-phenyl-1,3,5-t1.36 0.4172211 0.9427789 3,4-diaminopyridine -1.03 -0.639022 -0.390978 2,3-Diaminosuccinic acid -5.87 -5.298811 -0.5711892 2,5-diaminotoluene 0.16 0.6091042 -0.4491042 a,d-Diaminovaleric acid -4.22 -4.049348 -0.1706521 diampromide 3.51 4.066938 -0.5569386 diamthazole dihydrochloride 2.51 3.07898 -0.56898 diamyl sodium sulfosuccinate1.15 1.044062 0.1059375 dianhydrogalactitol -1.29 -0.8590581 -0.4309419 dianthus ethone 1.1 1.662181 -0.5621806 diaphene 5.97 6.412019 -0.4420196 diaveridine 0.97 1.31372 -0.3437201 diazepam 2.82 2.904645 -0.08464536 diazinon 3.3 3.3 8.686385E-13 diaziquone -0.02 0.4054804 -0.4254804 dibenz[a,h]anthracene 6.75 6.627009 0.1229904 dibenzepin 1.95 2.683147 -0.7331471 1,3-dibromobenzene 3.75 3.496404 0.2535962 1,2-dibromobenzene 3.64 3.395917 0.2440827 1,4-dibromobenzene 3.79 3.496404 0.2935962 4,4'-dibromobiphenyl 5.72 5.166252 0.553748 dibromochloropropane (DBCP) 2.96 2.834154 0.125846 dibromodicyanobutane 1.63 0.9876382 0.6423618 1,2-dibromoethane 1.96 2.03952 -0.07952023 3,5-Dibromotyrosine 0.02 -0.1341715 0.1541715 N,N-dibutylacetamide 2.44 2.954571 -0.5145707 dibutyl ether 3.21 3.09584 0.1141596 dibutyl phthalate 4.5 4.838696 -0.3386964 dibutyl sebacate 6.3 6.912325 -0.6123254 dibutyltin dilaurate 17.44 17.44 -5.350387E-12 dicamba 2.21 2.600757 -0.3907572 dicapryl ether 6.94 7.046028 -0.1060281 dicapthon 3.58 3.516216 0.0637836 dichlobenil 2.74 2.489749 0.2502506 dichlofenthion 4.5 5.161554 -0.6615537 dichlofluanid 3.7 3.212224 0.4877757 dichlone 2.65 3.41983 -0.76983 dichloralurea 0.4 0.8743715 -0.4743715 dichloramine T 0.5 0.5 1.376677E-14 dichlormid 1.84 2.07699 -0.2369898 dichloroacetic acid 0.92 0.8402553 0.0797447 2,3-dichloroaniline 2.662 2.528693 0.1333069 2,4-dichloroaniline 2.741 2.661439 0.0795609 2,6-dichloroaniline 2.89 2.619646 0.2703544 2,6-dichlorobenzamide 0.77 0.6634513 0.1065487 1,2-dichlorobenzene 3.43 3.175745 0.2542547 1,4-dichlorobenzene 3.44 3.308491 0.1315086 2,4-dichlorobenzoic acid 2.807 2.806653 0.0003473766 dichlorobenzyl alcohol 2.36 2.438525 -0.07852484 dichlorodiflouromethane 2.16 2.00611 0.1538896 1,3-Dichloro-5,5-dimethylhyd1.355 0.6740436 0.6809564 1,2-dichloroethane 1.48 1.916127 -0.4361273 1,2-dichloroethene (trans) 2.09 2.058301 0.03169842 dichlorofluoromethane 2.37 1.824869 0.5451309 dichlorophen 4.26 4.872806 -0.6128054 dichlorophenarsine hydrochlo-2.02 -2.02 -6.181722E-13 2,3-dichlorophenol 2.83 2.699468 0.1305316 2,4-dichlorophenol 2.99 2.832214 0.1577857 2,6-dichlorophenol 2.61 2.699468 -0.08946842 3,6-dichloropicolinic acid 1.06 1.735828 -0.6758282 1,2-dichloropropane 1.98 2.189257 -0.2092571 1,3-dichloropropane 2 2.189257 -0.1892571 2,2-dichloropropane 2.92 2.189257 0.730743 1,3-dichloropropene 2.04 2.330591 -0.2905914 1,2-dichlorotetraflouroethan2.82 2.639833 0.1801665 2,3-dichlorotoluene 3.74 3.581621 0.1583789 2,4-dichlorotoluene 3.88 3.714367 0.1656329 2,6-dichlorotoluene 3.88 3.581621 0.2983789 dichlorphenamide 1.06 0.08525071 0.9747492 dichlorprop 3.43 2.610361 0.8196395 dichlorprop-P 1.95 2.610361 -0.6603605 dichlorvos 1.43 0.866154 0.5638459 diclobutrazol 3.8 3.84669 -0.04669 diclofenac 4.51 3.886847 0.6231531 diclofenac potassium 0.65 0.4000916 0.2499083 diclofenac sodium 1.13 1.561558 -0.4315583 diclofop methyl 5.52 5.55353 -0.03352957 dicloran 1.8 2.652808 -0.8528079 dicloxacillin 2.91 3.155266 -0.2452659 dicofol 4.28 4.28 -8.526513E-14 dicrotophos -0.49 -0.1743999 -0.3156002 dictamnine 2.77 1.826399 0.9436006 dicumarol 3.458 3.533292 -0.07529158 dicyandiamide -0.115 -0.115 -5.558054E-14 didanosine -1.24 -1.174044 -0.065956 didecyl dimethyl ammonium ch4.66 4.800714 -0.1407136 dideoxyadenosine -0.25 -0.4088692 0.1588692 dideoxycytidine -1.3 -0.9580345 -0.3419655 dideoxyinosine -1.24 -1.174044 -0.065956 dieldrin 5.4 5.286368 0.1136317 dienestrol 5.32 4.4397 0.8803004 diethadione 1.17 0.8257818 0.3442182 diethanolamine -1.43 -1.842105 0.4121048 diethatyl ethyl 3.9 4.407146 -0.5071453 diethazine 5.94 5.94 5.169198E-13 diethofencarb 3.02 2.847035 0.1729648 N,N-diethylacetamide 0.34 0.8292477 -0.4892477 diethylamine 0.58 0.7479852 -0.1679852 diethylaminoethanol 0.05 0.01326628 0.03673372 N,N-diethylaniline 3.31 2.820079 0.4899208 1,2-diethylbenzene 3.72 3.748204 -0.02820395 1,3-diethylbenzene 4.44 3.767596 0.6724036 p-diethylbenzene 4.58 3.767596 0.8124035 diethylbromoacetamide 1.36 1.410978 -0.05097838 diethyl carbonate 1.21 1.117912 0.0920876 diethyldimethyl-2-cyclohexen3.8 3.5692 0.2307999 sodium diethyldithiocarbamat-1.43 -1.187071 -0.2429286 diethylene glycol -1.47 -1.60112 0.1311203 diethylene glycol butyl ethe0.56 0.547801 0.01219901 diethylene glycol ethyl ethe-0.54 -0.5759758 0.03597578 diethylene glycol hexyl ethe1.7 1.517315 0.1826851 diethylene glycol methyl eth-1.18 -1.045424 -0.1345761 diethylenetriamine -2.13 -1.940015 -0.1899851 diethylenetriaminepentaaceti-4.9 -4.996312 0.09631222 diethyl ether 0.89 0.8126653 0.07733462 diethyl fumarate 2.2 1.613467 0.5865332 di-2-ethylhexyl sebacate 9.86 9.292117 0.5678822 diethyl malonate 0.96 0.6470926 0.3129074 diethyl phenylmalonate 2.53 2.658011 -0.1280112 diethyl phthalate 2.42 2.47693 -0.05693035 diethylpropion 3.04 2.972798 0.0672015 diethyl pyrocarbonate 0.13 0.4748158 -0.3448158 diethylstilbestrol 5.07 4.304245 0.7657555 diethyl sulfate 1.14 1.330066 -0.1900657 diethyl sulfide 1.95 1.67105 0.2789497 diethyltoluamide 2.02 2.291195 -0.2711951 difenacoum 7.62 7.454568 0.1654315 difenoconazole 4.3 4.242598 0.05740284 difenoxin 5.04 5.268893 -0.2288929 difenoxuron 2.54 3.133981 -0.5939806 difenzoquat 0.83 0.1196573 0.7103426 diflorasone 1.59 1.923209 -0.3332092 diflovidazin 3.3 2.843177 0.4568227 diflubenzuron 3.88 3.57338 0.3066198 diflufenican 4.9 4.791831 0.1081691 diflufenzopyr 3.21 2.595879 0.6141211 diflunisal 4.44 4.297873 0.1421271 difluocortolone 1.96 2.130423 -0.1704229 1,3-difluorobenzene 2.36 2.199499 0.1605011 2,6-difluorobenzoic acid 1.855 2.549932 -0.6949325 2,6-difluorobenzyl alcohol 1.18 1.332379 -0.1523794 1,1-difluoroethane 0.75 1.233503 -0.4835025 1,2-difluoroethane 1.21 1.233503 -0.02350249 2,6-difluoropyridine 1.17 1.490328 -0.3203283 2,6-difluorotoluene 2.82 2.718072 0.1019278 difluprednate 3.11 2.782529 0.3274712 difunon 2.88 2.28724 0.5927599 digoxin (digitalis) 1.26 0.773038 0.486962 dihydralazine -0.75 -0.4447265 -0.3052735 dihydro ambrate 5.3 5.184858 0.1151418 dihydro-beta-ionone 4.5 4.5 -1.670841E-11 dihydrocodeine 1.49 1.445635 0.04436468 dihydrocodeine enol acetate 2.41 2.263747 0.1462529 dihydro-isojasmone 3.2 3.653289 -0.4532886 dihydromorphine 0.93 1.343782 -0.4137817 dihydromyrcenol 2.99 3.224745 -0.2347447 6,7-Dihydro-1,1,2,3,3-pentam4.5 4.875212 -0.3752118 5alpha-Dihydroprogesterone 3.46 3.325833 0.1341668 dihydropyrone 2.42 2.336649 0.08335111 dihydrotestosterone 3.55 3.264962 0.2850382 dihydroxyacetone -0.71 -0.5396959 -0.170304 2,4-dihydroxybenzophenone 2.96 2.856411 0.1035892 1,25-dihydroxycholecalcifero7.6 7.024068 0.5759321 3,4-dihydroxyphenylacetaldeh0.44 0.6355557 -0.1955557 3,4-Dihydroxyphenylalanine (-2.74 -1.767158 -0.9728421 diiodomethane 2.3 2.585269 -0.2852693 3,5-Diiodotyrosine 0.57 0.6838674 -0.1138674 diisobutyl adipate 4.19 4.270182 -0.08018228 diisobutylaluminum hydride 4.22 3.823936 0.3960636 diisobutyl ketone 2.56 3.145299 -0.5852995 diisobutyl sodium sulfosucci0.02 -0.074526 0.094526 diisononyl phthalate 9.37 8.931985 0.4380153 diisooctyl adipate 8.12 8.247247 -0.1272464 diisopropanolamine -0.82 -1.002796 0.1827961 diisopropyl adipate 3.2 2.692903 0.5070969 diisopropylamine 1.16 1.287081 -0.1270813 diisopropylamine dichloroace0.26 0.26 3.992362E-13 diisopropyl ether 1.52 1.364804 0.1551959 diisopropyl paraoxon 2.8 2.415358 0.3846424 dikegulac sodium -2.05 -2.073952 0.0239518 DILAN 5.48 5.48 1.865175E-14 diloxanide 1.78 2.232039 -0.4520391 diltiazem 2.79 2.780957 0.009043281 dimefox -0.43 0.0639328 -0.4939328 dimfuron 2.51 2.800503 -0.2905031 dimemorfan 4.43 3.814736 0.6152636 dimenhydrinate -0.39 0.02092031 -0.4109203 dimenoxadol 3.1 3.130468 -0.03046774 dimepheptanol 4.16 4.363212 -0.2032116 dimepiperate 3.97 3.8495 0.1205002 dimetacrine 4.87 4.659352 0.2106476 dimethachlon 1.4 2.176115 -0.7761149 dimethachlor 2.62 2.527261 0.09273832 dimethadione 0.18 -0.4436302 0.6236302 dimethametryn 3.9 3.874912 0.02508854 dimethazan -0.15 -0.3483169 0.1983169 dimethenamid 2.15 2.211984 -0.06198409 dimethipin -0.17 -0.3451168 0.1751168 dimethirimol 2.79 3.065714 -0.2757142 dimethoate 0.7 1.054984 -0.3549841 dimethomorph 2.68 3.200272 -0.5202723 dimethoxyamphetamine 1.72 2.164606 -0.444606 2,4-dimethoxybenzamide 0.82 0.6609989 0.1590011 1,2-dimethoxybenzene 1.6 1.966338 -0.3663378 1,2-dimethoxyethane -0.21 0.2361847 -0.4461847 2,5-dimethoxy-4-methylamphet2.24 2.605945 -0.3659449 2,5-dimethoxy-4-nitroampheta1.74 1.666166 0.0738341 1,1-dimethoxyoctane 3.854 3.416191 0.4378091 N,N-dimethylacetamide -0.77 -0.77 2.646772E-13 dimethyl adipate 1.03 1.123551 -0.09355126 dimethylamine -0.38 0.2122486 -0.5922486 p-dimethylaminoazobenzene 4.58 4.498975 0.08102484 1-Dimethylamino-3-phenylprop2.73 2.548972 0.181028 3-(Dimethylamino)propylamine-0.45 -0.4076689 -0.04233114 4-Dimethylaminopyridine 1.34 1.185822 0.1541782 N,N-dimethylaniline 2.31 2.232955 0.07704454 2,4-dimethylbenzamide 1.66 1.626842 0.03315841 N,N-dimethylbenzylamine 1.98 1.571553 0.4084473 2,2-dimethylbutane 3.51 3.51 -1.421085E-13 2,3-dimethylbutane 3.42 3.42 -1.434408E-13 2,2-dimethyl-1-butanol 1.71 1.767397 -0.05739719 3,3-dimethyl-1-butanol 1.71 1.981047 -0.2710465 dimethyl carbonate 0.23 0.1141374 0.1158626 2,4-dimethyl-3-cyclohexen-1-2.34 2.95537 -0.6153705 2,4-dimethylcyclohex-3-ene-12.34 2.744855 -0.4048547 2,4-dimethylcyclohex-3-ene-13.48 3.280788 0.199212 3,5-dimethylcyclohex-3-ene-13.48 3.280788 0.199212 1-(3,3-dimethylcyclohexyl)et2.99 3.06016 -0.07016007 4,8-dimethyl-4,9-decadienal 4.28 3.893292 0.3867082 5,9-dimethyl-4,8-decadienal 4.23 4.233047 -0.003047206 2,5-dimethyl-6,7-dihydro-5H-1.79 2.112247 -0.3222475 3,5-dimethyl-6,7-dihydro-5H-1.79 2.112247 -0.3222475 dimethyl disulfide 1.77 1.430066 0.3399345 N,N-dimethylethanolamine -0.94 -0.8187222 -0.1212778 N,N-dimethylethylamine 0.7 0.7479852 -0.04798517 N,N-dimethyl formamide -0.829 0.02438308 -0.8533831 dimethyl fumarate 0.74 0.608012 0.131988 2,5-dimethylfuran 2.24 2.146501 0.09349915 dimethyl glutarate 0.62 0.6287402 -0.008740185 2,3-dimethylheptane 5.17 4.920447 0.2495526 2,4-dimethylheptane 5.17 4.382496 0.7875035 2,6-dimethylheptan-2-ol 3.11 3.317176 -0.2071765 2,3-dimethylhexane 4.64 4.4322 0.2077994 2,4-dimethylhexane 4.64 3.933808 0.7061916 dimethyl hexanediol 1.52 1.529601 -0.00960099 dimethyl hexynediol 0.81 1.584709 -0.774709 5,5-dimethylhydantoin -0.48 -0.3683345 -0.1116655 dimethyl maleate 0.22 0.608012 -0.388012 dimethyl malonate -0.05 -0.3583623 0.3083622 3,7-dimethyl-2-methylene-6-o3.345 4.079507 -0.7345069 4-(4,8-dimethyl-3,7-nonadien6.44 6.44 -1.795897E-12 2,3-dimethyloctane 5.7 5.409534 0.2904654 2,6-dimethyl-6-octanol 3.54 3.597025 -0.05702528 3,7-dimethyl-1-octanol 3.85 3.491488 0.3585123 2,6-dimethyl-7-octen-2-ol 2.99 3.224745 -0.2347447 dimethyl octenone 3.5 3.446721 0.05327882 dimethyl octynediol 1.66 2.140207 -0.4802073 2,2-dimethylpentane 3.67 3.84771 -0.1777095 2,3-dimethylpentane 3.63 3.966185 -0.3361847 2,4-dimethylpentane 3.63 3.6136 0.01640049 3,3-dimethylpentane 3.67 3.19054 0.4794597 2,2-dimethyl-1-pentanol 2.2 2.186422 0.0135782 2,3-dimethylpentanol 2.1 1.778559 0.3214412 2,4-dimethyl-1-pentanol 2.17 2.112422 0.05757802 2,3-dimethylphenol 2.48 2.269549 0.2104512 2,4-dimethylphenol 2.3 2.370035 -0.07003522 2,5-dimethylphenol 2.33 2.370035 -0.04003525 2,6-dimethylphenol 2.36 2.269549 0.09045103 3,4-dimethylphenol 2.23 2.370035 -0.1400352 3,5-dimethylphenol 2.35 2.470521 -0.1205216 dimethyl phthalate 1.6 1.629029 -0.02902938 1,4-dimethylpiperidine 1.82 1.664302 0.1556979 1-(1,1-dimethylpropyl)-4-eth4.76 4.695431 0.06456945 dimethyl succinate 0.35 0.134769 0.215231 dimethyl sulfone -1.41 -1.41 -4.196643E-14 dimethyl sulfoxide -1.35 -1.35 -4.884981E-14 dimethyl terephthalate 2.25 1.693815 0.5561854 dimethylthiambutene 3.53 3.759824 -0.2298239 N,N-dimethyltoluamine 1.98 2.703056 -0.7230561 N,N-dimethyltryptamine 1.94 2.33723 -0.3972304 6,10-dimethylundecen-2-one 4.34 4.180131 0.1598689 dimethylvinphos 3.13 2.904287 0.2257134 dimethynonane 7.96 7.42734 0.5326605 dimetilan 0.27 1.143674 -0.8736744 diniconazole-M 4.3 3.805501 0.4944998 dinitolmide 0.19 0.7666531 -0.5766531 dinitramine 2.3 2.587445 -0.2874447 1,1-dinitroethane 0.92 0.92 -6.439294E-15 dinitrophenol 1.67 1.680512 -0.01051178 dinobuton 3.94 4.217026 -0.2770255 dinocap 5.98 6.254129 -0.2741296 dinoseb 3.62 3.577652 0.04234791 dinoseb acetate 3.17 3.201805 -0.03180474 dinoterb 3.64 3.287565 0.3524355 dioctyl adipate 6.11 7.283428 -1.173428 dioctyl phthalate 7.6 7.675727 -0.07572681 diosgenin 6.34 5.670509 0.6694909 diosmetin 3.1 3.06982 0.03017991 diosmin 0.14 0.2635027 -0.1235027 dioxabenzofos 2 1.473619 0.5263814 1,4-dioxacyclohexadecane-5,13.65 2.716888 0.9331124 1,4-dioxane -0.27 -0.308794 0.03879397 dioxaphetyl butyrate 3.97 3.259103 0.7108968 dioxathion 3.45 3.790047 -0.3400466 1,3-dioxolane -0.37 -0.6812328 0.3112328 diphacinone 4.85 4.816116 0.03388419 diphenamid 2.8 3.549496 -0.7494961 diphenhydramine 3.27 3.24246 0.0275394 diphenidol 4.71 4.532551 0.1774491 diphenolic acid 3.39 3.626482 -0.2364815 diphenylamine 3.5 3.349364 0.1506357 diphenyl disulfide 4.41 4.155415 0.2545849 Diphenylmethane 4.14 3.93234 0.2076594 5-diphophomevalonic acid -0.58 -0.04302667 -0.5369733 dipipanone 5.53 5.514834 0.01516565 dipropetryn 3.81 3.81364 -0.003639814 N,N-dipropylacetamide 1.38 1.973792 -0.5937918 di-n-propylamine 1.67 1.84839 -0.1783896 dipropylene glycol -1.07 -0.7109286 -0.3590715 dipropylene glycol dibenzoat3.88 3.900455 -0.02045536 dipropylene glycol methyl et-0.35 -0.2780348 -0.07196515 dipropyl ether 2.03 2.116692 -0.08669244 dipropyl pyridine-2,5-dicarb3.57 3.084377 0.4856232 dipyrocetyl 1.41 0.8438263 0.5661737 diquat -4.6 -4.140007 -0.459993 disopyramide 2.58 3.249809 -0.669809 Disperse Blue 3 0.96 1.906581 -0.9465809 Disperse Red 11 3.26 2.801252 0.4587479 Disperse Red 9 2.761 3.088761 -0.3277613 Disperse Violet 1 2.98 2.411996 0.5680043 disulfiram 3.88 2.678037 1.201963 disulfoton 4.02 3.762519 0.2574809 ditalimfos 3.2 1.444584 1.755416 ditazole 1.76 1.951555 -0.1915549 5,6-dithiadecane 4.96 4.436405 0.5235949 dithianon 2.84 3.128091 -0.2880912 1,3-dithiolane 1.69 1.972384 -0.2823837 dithiopyr 4.75 5.06958 -0.31958 dithiothreitol -0.48 0.2012621 -0.6812621 diuron 2.68 2.645805 0.0341949 divinyl ether 1.68 1.092814 0.5871857 m-divynylbenzene 3.8 3.430681 0.3693191 dixyrazine 3.31 3.474302 -0.1643021 dizocilpine 3.02 4.114169 -1.094169 Djenkolic acid -4.41 -4.571446 0.1614467 DNOC 2.12 2.040245 0.07975461 docosanol 9.68 9.940915 -0.2609148 dodecamethylcyclohexasiloxan6.33 5.942476 0.3875243 dodecane 6.1 6.26723 -0.1672301 dodecanenitrile 5.02 4.625028 0.3949723 dodecarbonium chloride 2.65 2.662896 -0.01289605 dodecylbenzenesulfonic acid 4.78 4.788696 -0.008696246 N-dodecyl methacrylate 6.68 7.0523 -0.3723007 dodemorph 6.1 6.081017 0.01898221 dodine 1.15 0.7097182 0.4402817 domiphen bromide 4.2 3.506287 0.6937132 domperidone 3.9 3.753279 0.1467214 dopamine -0.98 -0.2853554 -0.6946447 dothiepin 4.49 4.997952 -0.5079516 Dowcil biocide -5.92 -5.29017 -0.6298305 Dowco 214 4.24 4.315106 -0.07510673 doxepin 4.29 4.390337 -0.1003375 doxifluridine -1.4 -1.19679 -0.2032099 doxorubicin 1.27 1.252801 0.01719917 doxycycline -0.02 -0.6595929 0.6395928 doxylamine 2.37 2.7781 -0.4080998 DPX-A7881 0.89 1.096538 -0.2065383 drazoxolon 2.6 2.15864 0.4413596 drometrizole 3.41 3.490236 -0.08023617 dronabinol 7.6 7.250904 0.3490957 droperidol 3.5 3.355584 0.1444159 drosophilin A 4.17 3.525306 0.6446937 drostanolone 3.99 4.151243 -0.161243 drostanolone propionate 4.98 5.226192 -0.2461914 DSMA -5.34 -5.371084 0.03108373 dulcin 1.28 1.042806 0.2371938 duvoglustat -1.8 -2.284273 0.4842728 dydrogesterone 3.45 2.944474 0.5055257 dymuron 2.7 3.673423 -0.9734233 dyphylline -1.46 -1.417066 -0.04293435 dypnone 4.2 4.428735 -0.2287349 eburnamonine 2.47 2.40371 0.06628986 ecgonidine -0.82 -0.82 -1.270095E-13 ecgonine -0.6 -0.4628313 -0.1371687 echothiophate iodide -2.25 -1.664851 -0.5851488 ectylurea 0.8 0.2279287 0.5720713 edaravone 2.56 1.080342 1.479658 edetol 0.13 -0.6314533 0.7614533 edifenphos 3.48 4.116672 -0.636672 edoxudine -0.15 -0.15 -6.803447E-13 edrophonium chloride -2.95 -2.95 6.239453E-13 egualen 4.03 4.188846 -0.1588455 eicosane 10.16 10.29627 -0.1362688 emetine 5.2 5.325707 -0.1257075 emorfazone -0.43 -0.5539055 0.1239056 empenthrin 6.21 6.017374 0.1926263 emylcamate 1.83 0.9856998 0.8443003 enalapril 2.45 2.828075 -0.3780746 enalaprilat 1.54 1.693812 -0.1538117 enallypropymal 1.59 1.450727 0.1392727 encainide 4.24 4.708768 -0.4687686 endosulfan 3.6 3.736756 -0.1367557 endothall 1.91 0.3886742 1.521326 endothion -0.31 0.4772491 -0.787249 endrin 5.2 5.286368 -0.08636863 enflurane 2.1 1.960948 0.139052 enoxacin -0.2 -0.5454842 0.3454843 enrofloxacin 1.877 2.08476 -0.2077601 Eosin I Bluish (Eosin B) -2.96 -3.134291 0.1742913 ephedrine 1.13 0.9280722 0.2019278 epiandrosterone 3.07 3.769608 -0.6996081 epichlorohydrin 0.45 0.952322 -0.502322 epinastine 3.51 4.378923 -0.8689234 epinephrine -1.37 -0.9221588 -0.4478412 epirizole 1.26 0.9583389 0.301661 epiroprim 2.89 2.352228 0.5377722 epirubicin 1.85 1.252801 0.5971992 epitiostanol 4.45 4.334489 0.1155111 EPN 3.3 3.114401 0.1855991 8,9-epoxycedrane 4.92 4.93367 -0.01366956 1,2-epoxycyclododecane 4.7 4.717102 -0.0171022 EPTC 3.2 3.297983 -0.09798276 equilenin 3.93 3.882907 0.04709297 equilin 3.35 3.544122 -0.1941218 equol 3.67 3.213345 0.4566554 erbon 5.63 5.556136 0.07386469 ergocalciferol 10.44 10.3252 0.1148045 ergometrine 0.52 0.5654542 -0.04545418 gamma-ergostenol 9.16 9.433393 -0.2733929 ergosterol 8.86 9.148927 -0.2889273 ergotamine 2.53 2.047441 0.4825591 erythritol -2.29 -1.991043 -0.2989573 erythritol tetranitrate 1.85 1.844119 0.005881129 esculetin 0.55 0.8562464 -0.3062464 eseridine 2.12 2.12 7.076117E-12 esfenvalerate 6.22 6.004256 0.2157436 esprocarb 4.6 4.507057 0.09294318 estazolam 3.32 2.344889 0.9751108 estradiol 4.01 3.740235 0.269765 estradiol benzoate 5.47 5.8956 -0.4256001 estramustine 5.5 5.497481 0.00251898 estriol 2.45 2.62738 -0.1773797 estrone 3.13 3.39336 -0.2633603 etacelasil 0.76 0.5331724 0.2268275 etaconazole 3.1 3.171733 -0.07173301 etaqualone 4.82 4.108063 0.7119372 eterobarb 1.32 1.382791 -0.06279057 ethaboxam 2.86 2.50376 0.3562401 ethacridine 2.06 3.091061 -1.031061 ethadione 1.08 0.7639591 0.316041 ethalfluralin 5.11 4.631164 0.4788361 ethambutol -0.41 -0.3920916 -0.01790837 ethametsulfuron methyl 1.59 1.096538 0.4934617 ethamivan 1.06 1.684769 -0.6247689 ethane 1.81 0.8729093 0.9370906 ethanearsonic acid -0.69 -1.024512 0.3345121 ethanethiol 1.27 1.151487 0.1185126 ethanol -0.3 0.2638862 -0.5638862 ethanolamine -1.31 -0.3831397 -0.9268603 ethchlorvynol 1.65 2.074177 -0.4241767 1-ethenyl-3-methylbenzene 3.44 3.154626 0.2853736 1-ethenyl-4-methylbenzene 3.44 3.154626 0.2853736 ethenzamide 0.77 0.9950412 -0.2250412 ethephon -0.22 -0.08328316 -0.1367168 ethidimuron -0.22 -0.4363483 0.2163483 ethinamate 1.93 1.747068 0.182932 ethinyl estradiol 3.67 3.963512 -0.2935119 ethiofencarb 1.7 2.083586 -0.3835854 ethion 4.4 4.384229 0.01577157 ethionamide 1.52 2.1823 -0.6622996 ethionine -1.92 -1.707476 -0.2125242 ethiozin 1.83 1.117871 0.712129 ethirimol 2.3 2.990361 -0.6903611 ethisterone 3.11 3.653869 -0.5438689 ethoate methyl 0.77 1.368885 -0.5988852 ethofumesate 2.7 2.146771 0.5532286 ethoheptazine 3.52 3.136479 0.3835207 ethoprop 3.59 3.468152 0.1218476 ethopropazine 4.77 4.681598 0.0884023 ethosuximide 0.38 0.2901219 0.0898781 ethotoin 1.05 1.186234 -0.1362343 ethoxazene 2.7 2.890657 -0.1906568 2-ethoxyethyl acetate 0.59 0.4867591 0.1032409 1-ethoxy-4-(7-methyloctyl)be7.19 6.659667 0.5303335 ethoxynonane 4.7 4.429482 0.2705184 ethoxyquin 3.87 4.480815 -0.6108156 ethoxysulfuron 2.89 2.343127 0.5468734 ethychlozate 2.46 2.153057 0.3069426 ethyl acetate 0.73 0.6022173 0.1277827 ethyl acetoacetate 0.25 -0.0694596 0.3194596 ethyl acrylate 1.32 1.430718 -0.1107183 4-ethyl-alpha,alpha-dimethyl3.46 3.832086 -0.3720863 ethylamine -0.13 0.2122486 -0.3422486 N-ethylamphetamine 2.48 2.624158 -0.1441583 ethylasparagine -0.7 -0.7 -6.584733E-13 ethylbenzene 3.15 2.846042 0.3039579 ethyl benzoate 2.64 2.302409 0.3375906 alpha-ethylbenzyl alcohol 1.98 1.852466 0.1275335 2-ethyl-1-butanol 1.75 1.760863 -0.01086322 ethyl butyrate 1.85 1.835047 0.01495323 ethyl cinnamate 2.99 2.992523 -0.002522896 ethyl decanoate 4.79 4.816511 -0.02651137 ethyl 2,4-dimethyl-1,3-dioxo1.512 0.9851572 0.5268428 ethylene 1.13 1.014244 0.1157564 ethylene bis trichloroacetat3.12 2.912401 0.2075989 ethylene carbonate -0.34 -0.8148512 0.4748512 ethylenediamine -2.04 -2.066804 0.02680362 ethylenediaminetetraacetic a-2.6 -2.717271 0.1172711 ethylene dibromide 1.96 2.03952 -0.07952023 ethylene dichloride 1.48 1.916127 -0.4361273 ethylene glycol -1.93 -1.93 -3.153033E-14 ethylene glycol butyl ether 0.83 0.7456803 0.08431967 ethylene glycol dinitrate 1.16 1.556972 -0.3969718 ethylene glycol ethyl ether -0.32 -0.3942275 0.07422748 ethylene glycol methyl ether-0.77 -0.805683 0.03568304 ethylene glycol monoethyl et0.59 0.4867591 0.1032409 ethylene glycol propyl ether0.08 0.2573661 -0.1773661 ethylene glycol n-hexyl ethe1.86 1.724828 0.1351716 ethylene oxide 0.3 0.0337805 0.2662195 ethylene thiourea -0.66 -0.4183055 -0.2416946 ethyl 2,3-epoxy-3-phenylprop2.333 2.098782 0.2342185 ethylestrenol 5.52 5.552607 -0.03260662 ethyl ether 0.89 0.8126653 0.07733462 ethyl 3-ethoxypropionate 1.08 1.015274 0.0647262 ethyl formate 0.23 0.06932715 0.1606729 ethyl glutamate -2.47 -2.722628 0.2526283 ethyl heptanoate 3.32 3.322 -0.001999647 2-ethyl-1,3-hexanediol 1.6 1.395339 0.2046608 ethyl hexanoate 2.83 2.825509 0.004491158 2-ethylhexanoic acid 2.64 2.773694 -0.1336934 2-ethyl-1-hexanol 2.73 2.967441 -0.2374411 2-ethylhexyl methacrylate 4.54 4.691915 -0.1519145 ethyl hydrocinnamate 2.73 2.796915 -0.0669148 ethylicin 1.28 0.4566803 0.8233197 ethylidene diacetate 0.33 0.2494035 0.08059648 ethyl isobutyrate 1.77 1.566713 0.2032867 ethyl isovalerate 2.26 2.248469 0.01153086 ethyl lactate -0.18 -0.5731053 0.3931053 ethyl laurate 5.71 5.817052 -0.1070519 ethyl levulinate 0.29 0.4245116 -0.1345116 ethyl linalool 3.3 3.37504 -0.07503956 ethyl linalyl acetal 4.7 4.22472 0.4752796 ethyl linalyl acetate 4.7 4.038795 0.6612049 ethyl loflazepate 2.47 2.47 -1.567635E-13 n-ethylmaleimide 0.58 0.2985845 0.2814155 ethyl maltol 0.63 0.7891268 -0.1591268 ethyl 2-methylbutyrate 1.6 2.383054 -0.7830542 ethyl 2-methyl-1,3-dioxolane0.982 0.3638124 0.6181876 ethyl methylphenylglycidate 2.8 2.278336 0.5216635 ethylmethylthiambutene 4.02 3.978739 0.04126153 ethylmorphine 1.77 1.628699 0.1413009 ethyl myristate 6.76 5.316362 1.443639 ethyl 1-napthaleneacetate 3.75 3.441919 0.308081 ethyl nitrite 1.37 1.299897 0.07010268 ethyl octanoate 3.81 3.81933 -0.009330337 ethyl palmitate 7.74 6.318582 1.421418 2-(1-ethylpentyl)-1,3-dioxol3.331 3.168192 0.1628079 3-ethylphenol 2.4 2.437992 -0.03799165 4-ethylphenol 2.58 2.437992 0.1420082 ethyl phenylacetate 2.28 2.302104 -0.02210381 3-(o-ethylphenyl)-2,2-dimeth3.6 3.802291 -0.2022908 3-(p-ethylphenyl)-2,2-dimeth3.6 3.821683 -0.2216832 ethylphenyl ether 2.51 2.250151 0.2598486 N-ethylpyrrolidinone 0.13 1.027682 -0.8976819 ethyl safranate 4.2 3.356605 0.8433949 ethyl sulfate -2.49 -1.284605 -1.205395 ethyl tributylcitroate 4.29 4.485407 -0.1954073 alpha-ethyltryptamine 2.17 2.179378 -0.00937796 ethyl valerate 2.34 2.329858 0.01014208 ethyl vanillin 1.58 1.894198 -0.3141979 etidronic acid -0.81 -0.81 -2.04281E-14 etilevodopa 0.28 0.2302525 0.04974751 etobenzanid 4.3 4.052711 0.2472892 etodolac 3.93 3.775937 0.1540634 etodroxizine 2.09 2.324805 -0.2348047 etofenprox 7.05 6.913921 0.1360793 etoglucid -1.68 -1.720689 0.04068865 etomidate 3.05 2.709767 0.3402326 etonitazene 5.11 5.15757 -0.04756961 etoposide 0.6 1.090941 -0.4909408 etridiazole 3.37 3.37 -2.051692E-13 etrimfos 3.67 3.67 2.353673E-13 etryptamine 2.17 2.179378 -0.00937796 eucalyptol 2.74 3.022674 -0.282674 eugenol 2.27 2.893504 -0.6235039 euprocin 5.32 5.544343 -0.2243433 exalamide 2.74 2.979483 -0.2394829 EXD 2.06 2.030018 0.02998193 exifone 1.89 0.9068989 0.9831011 famotidine -0.64 -0.7865849 0.1465849 famoxadone 4.65 3.97649 0.6735106 famphur 2.23 2.019355 0.2106446 fampridine 0.32 -0.02472787 0.3447279 (E,E)-alpha-farnesene 7.1 6.888152 0.2118479 farnesol 5.77 5.802503 -0.03250331 Fast Green FCF -5.42 -5.45657 0.03656951 FC-75 5.9 5.631373 0.2686265 FD & C Red No. 4 -0.08 -0.7083656 0.6283655 FD&C Yellow #6 -1.18 -1.18 4.177991E-12 L-FDDC -1.09 -0.6496305 -0.4403696 febantel 1.53 1.649043 -0.1190427 febarbamate 1.82 1.83473 -0.01472953 febuprol 2.23 2.225969 0.004031273 febuxostat 4.87 4.232636 0.637364 felbamate 0.76 0.8695828 -0.1095828 felbinac 3.19 3.134006 0.05599436 felodipine 3.86 3.459528 0.4004714 fenadiazole 1.57 1.190651 0.3793495 fenalamide 2.59 2.730794 -0.1407946 fenaminosulf -1.66 -1.66 8.260059E-14 fenamiphos 3.23 2.86441 0.3655896 fenapanil 2.94 3.233932 -0.2939323 fenarimol 3.7 3.587135 0.1128653 fenazaquin 5.7 5.370351 0.3296483 fenbendazole 3.85 3.394885 0.4551151 fenbuconazole 3.2 3.4378 -0.2378004 fenbutrazate 4.35 4.701948 -0.3519483 fencamfamine 3.2 3.510515 -0.3105149 fenchlorphos 4.88 4.990447 -0.1104466 fenchol 2.85 3.365204 -0.5152037 d-fenchone 3.04 3.493666 -0.4536663 fencibutirol 3.89 3.420925 0.4690746 fenclorim 4.17 3.564229 0.6057709 fendiline 5.76 6.084936 -0.3249353 fenethazine 4.2 4.075703 0.1242974 fenfluramine 3.36 3.495927 -0.135927 fenfuram 2.62 2.42566 0.1943403 fenipentol 2.97 3.020666 -0.05066584 fenitrothion 3.431 3.403869 0.02713124 fenobucarb (BPMC) 2.79 2.790376 -0.0003758726 fenofibrate 5.19 5.35934 -0.1693403 fenoldopam 2.39 3.01812 -0.6281198 fenoprofen 3.9 3.635307 0.2646928 fenoprop 3.8 3.239897 0.5601023 fenoterol 1.22 1.696014 -0.4760137 fenothiocarb 3.28 3.71147 -0.4314704 fenoverine 3.37 3.283154 0.08684635 fenoxaprop ethyl 4.12 4.7306 -0.6106004 fenoxaprop-P-ethyl 4.58 4.7306 -0.1506004 fenoxazoline 3.33 3.056973 0.2730274 fenoxycarb 4.3 4.121949 0.1780516 fenozolone 0.05 1.21054 -1.16054 fenpentadiol 2.89 3.116478 -0.2264777 fenpiclonil 4.3 3.170799 1.129201 fenpropathrin 6 6.039756 -0.03975628 fenpropidin 5.9 5.239814 0.6601864 fenpropimorph 4.06 4.384145 -0.3241449 fenproporex 1.73 1.954108 -0.2241076 fenpyrazamine 3.52 3.827244 -0.3072436 fenpyroximate 5.01 4.461903 0.5480976 fenquizone 0.59 1.413105 -0.8231053 fenson 3.57 3.822029 -0.2520295 fenspiride 2.28 2.230145 0.04985495 fensulfothion 2.23 2.171334 0.05866611 fentanyl 4.05 4.308288 -0.2582875 fenthion 3.3 4.094115 -0.7941146 fentiazac 5.19 4.951205 0.2387955 fenticlor 4.62 4.861966 -0.2419662 fentrazamide 2.4 2.056777 0.3432233 fenuron 0.98 1.335908 -0.3559076 fenvalerate 5.01 6.004256 -0.994256 feprazone 3.86 3.834401 0.02559935 ferbam -1.6 -1.6 5.087042E-13 ferimzone 2.98 3.338852 -0.3588523 ferrous lactate -3.27 -2.804985 -0.4650149 ferulic acid 1.51 1.615952 -0.1059519 fexofenadine 4.8 4.953829 -0.1538293 finasteride 3.03 2.565549 0.4644506 fipexide 2.76 2.228121 0.5318788 fipronil 4 4.105018 -0.1050174 fisetin 1.18 1.659735 -0.4797351 flamprop 2.9 2.804107 0.09589282 flamprop-isopropyl 4.24 4.358974 -0.118974 flamprop-methyl 3.33 3.531008 -0.2010081 flavan 4.63 4.344347 0.2856525 flavone 3.56 3.470501 0.08949922 flecainide 3.78 3.562447 0.2175528 fleroxacin 0.24 0.1612897 0.07871033 floctafenine 3.98 4.113558 -0.1335585 floral pyran 3.8 3.274217 0.5257831 floral pyranol 2 2.702267 -0.7022673 florantyrone 4.36 4.491657 -0.1316569 floxacillin 2.58 2.425581 0.154419 floxuridine -1.16 -1.773686 0.6136864 fluanisone 3.6 3.140321 0.4596786 fluazifop 3.18 2.696645 0.4833545 fluazifop butyl 4.5 4.675222 -0.1752226 fluazifop-P-butyl 4.5 4.675222 -0.1752226 fluazinam 4.01 4.129287 -0.1192865 fluazolate 5.81 5.320073 0.4899272 fluazuron 5.1 5.166378 -0.06637841 flubendiamide 4.14 4.629592 -0.4895928 flubenzimine 6.66 6.515127 0.1448733 fluchloralin 4.2 4.718729 -0.5187293 fluclorolone acetonide 4.18 4.885492 -0.7054923 flucythrinate 6.2 6.062058 0.1379416 flucytosine -1.41 -0.9003395 -0.5096605 fludarabine -1.18 -1.299566 0.1195664 fludiazepam 2.75 2.884083 -0.1340832 fludioxonil 4.12 4.073099 0.04690109 fludoxycortide 3 2.846247 0.1537526 fludrocortisone 1.67 1.625494 0.0445059 flufenacet 3.2 3.67034 -0.4703403 flufenamic acid 5.25 5.562952 -0.3129517 flufenoxuron 6.16 6.182058 -0.02205868 flufenprox 7.86 7.958544 -0.09854422 flufenzine 2.39 2.843177 -0.4531772 flumazenil 1 1.909723 -0.909723 flumedroxone acetate 4.5 4.631145 -0.1311451 flumequine 1.6 0.9239691 0.6760309 flumetasone 1.94 1.845841 0.09415918 flumethasone pivalate 3.86 3.96971 -0.1097105 flumethrin 7.65 7.628684 0.0213159 flumetralin 5.45 5.414656 0.03534345 flumiclorac pentyl 4.99 4.785292 0.2047077 flumioxazin 2.55 2.497039 0.0529612 flunarizine 5.78 5.542901 0.2370996 flunisolide 2.66 2.618878 0.04112172 flunitrazepam 2.06 2.06 -2.255973E-13 fluocinolone acetonide 2.48 2.502668 -0.02266767 fluocinonide 3.19 3.012401 0.1775988 fluocortolone 2.06 2.206018 -0.1460179 fluometuron 2.23 2.142779 0.08722095 fluoranthene 5.16 4.93273 0.22727 fluorbenside 5.15 4.973071 0.1769295 fluorchloridone 3.32 3.832453 -0.5124534 fluorene 4.197 4.054404 0.1425961 9-fluorenemethanol 3.327 3.44638 -0.1193801 9-fluorenone 3.58 3.630812 -0.05081216 fluorescein 3.35 3.536358 -0.1863579 fluorescin 4.24 4.624857 -0.3848577 fluoresone 1.25 1.221319 0.02868141 fluorglycofen ethyl 3.65 4.083865 -0.4338653 fluoridamid 2.74 2.082177 0.6578225 fluorimide 1.14 0.0417247 1.098275 fluoroacetamide -1.05 -0.06182376 -0.9881762 fluoroacetic acid 0.03 -0.02319104 0.05319104 4-fluorobenzamide 0.91 0.855952 0.05404804 fluorobenzene 2.27 2.063568 0.2064318 2-fluorobenzoic acid 1.856 2.069835 -0.2138355 fluorodifen 3.55 3.521858 0.02814253 fluoroform 0.673 1.142244 -0.4692442 5-fluoro-1-indanone 2.15 1.995713 0.1542869 fluoromethane 0.51 0.7803911 -0.2703911 fluorometholone 2 2.236113 -0.2361129 fluoromide 2.3 2.86898 -0.5689805 3-fluoronitrobenzene 1.47 1.963311 -0.4933112 5-fluoroorotate -0.06 -0.3544779 0.2944779 2-fluorophenol 1.71 1.677753 0.03224682 4-fluorophenol 1.77 1.655518 0.1144823 fluorosalan 6.04 6.004134 0.03586577 p-fluorotoluene 2.58 2.53809 0.04190942 fluorouracil -0.89 -0.903815 0.01381498 fluothiuron 3.91 3.340334 0.5696662 fluoxetine 4.05 4.363122 -0.3131215 fluoxymesterone 2.38 2.746033 -0.3660326 flupentixol 4.51 4.397992 0.1120086 fluphenazine 4.36 3.850932 0.5090685 flupirtine 2.66 2.413522 0.2464778 fluprednisolone 1.27 1.472164 -0.202164 fluquinconazole 3.24 3.681575 -0.4415753 flurazepam 3.8 3.870687 -0.0706869 flurazole 4.14 4.019942 0.120058 flurbiprofen 3.01 3.251973 -0.2419731 flurenol-butyl 2.48 2.10462 0.3753806 fluridone 3.16 3.283541 -0.123541 flurochloridone 3.36 3.832453 -0.4724535 flurothyl 1.88 1.630153 0.2498465 fluroxene 1.33 1.356219 -0.02621857 fluroxypyr 0.04 0.530796 -0.490796 fluroxypyr-butometyl 4.17 3.430705 0.7392955 fluroxypyr-meptyl 4.53 5.119909 -0.589909 flurprimidol 2.97 3.048182 -0.07818255 flurtamone 3.22 3.580082 -0.3600816 flusilazole 3.7 4.094579 -0.3945788 fluspirilene 5.86 5.664811 0.1951894 flutamide 3.35 2.70497 0.6450301 fluthiacet-methyl 3.77 3.403839 0.3661613 flutolanil 3.7 4.511727 -0.8117274 flutriafol 2.29 2.175927 0.1140729 fluvalinate 7.31 6.623656 0.6863438 fluvastatin 4.85 5.125983 -0.2759827 fluxofenim 2.9 3.628138 -0.7281381 folic acid -2.48 -1.518195 -0.9618054 folinic acid -3.19 -3.19 -4.730438E-12 folpet 2.85 3.089477 -0.2394769 fomesafen 2.9 2.766946 0.1330541 fominoben 1.23 1.59489 -0.3648896 fomocaine 4.13 3.797155 0.3328449 fonazine 3.54 3.911746 -0.3717464 fonofos 3.94 3.924221 0.01577918 forchlorfenuron 3.2 2.460532 0.739468 formaldehyde 0.35 0.1329306 0.2170694 formamide -1.51 -0.5079939 -1.002006 formebolone 1.99 2.053106 -0.06310563 formetanate HCl 0.88 0.88 -8.16236E-13 formic acid -0.54 -0.4760925 -0.06390755 formocortal 3.76 3.711343 0.04865684 formononetin 3.11 3.17376 -0.06376057 formothion 1.48 1.295316 0.1846841 N-Formyl-N-hydroxyaminoaceti-2.27 -1.774556 -0.4954441 fosamine ammonium -5.98 -5.98 -5.329071E-14 fosetyl aluminum -2.7 -2.521006 -0.1789944 fosfestrol 4.72 4.207588 0.5124119 fosfosal 0.59 1.318362 -0.7283618 fosinopril 6.61 6.61 1.140066E-11 fospirate 1.91 1.80971 0.1002898 fosthiazate 1.68 1.94461 -0.2646104 fosthietan 0.68 0.5259007 0.1540993 D-fructose -1.55 -1.585377 0.03537702 D-fructose-6-phosphate -2.14 -2.12493 -0.01506971 fthalide (phthalide) 3.2 3.752776 -0.5527763 fuberidazole 2.67 2.641489 0.02851087 fucose -1.56 -1.528393 -0.03160672 fumagillin 4.79 4.554441 0.2355588 fumaric acid -0.01 -0.5929207 0.5829207 furalaxyl 2.61 2.995589 -0.3855893 furaltadone 0.25 -0.2518366 0.5018366 furan 1.34 1.201887 0.138113 furandicarboxylic acid 0.88 0.5870253 0.2929747 furanomycin -0.29 -0.4778425 0.1878425 2(5H)-furanone -0.6 -0.227067 -0.3729331 furathiocarb 4.7 3.681881 1.018118 furazabol 3.98 4.020337 -0.0403369 furazolidone -0.04 -0.02391705 -0.01608295 furfural 0.41 0.5415219 -0.1315219 furfuryl alcohol 0.28 0.8978192 -0.6178192 furfurylamine 0.4 0.4 9.617696E-12 5-furfuryl-5-isopropylbarbit1.61 1.163716 0.4462843 furilazole 2.12 1.837304 0.2826956 furmecyclox 3.58 3.58 -7.820411E-13 2-furoic acid 0.64 0.8944561 -0.2544562 furonazide 0.512 0.8965598 -0.3845598 furosemide 2.03 1.588584 0.4414158 N-(2-furoyl)glycine -0.42 -0.4474121 0.02741211 furtrethonium -2.4 -2.811286 0.4112862 fusaric acid 2.71 2.414475 0.2955252 fusidic acid 6.41 6.278159 0.1318413 gabapentin -1.1 -1.279249 0.1792486 galactaric acid -2.51 -2.455377 -0.05462334 beta-D-galactose -2.43 -2.637127 0.2071268 gallic acid 0.7 0.2239017 0.4760982 Galoxolide 5.92 5.816609 0.1033911 ganciclovir -1.66 -1.830107 0.1701073 gardenia amide 2.5 2.999611 -0.4996114 gefarnate 10.53 9.959951 0.5700479 genfibrozil 4.77 3.685066 1.084934 genistein 2.84 2.73014 0.1098603 genite 4.21 4.297036 -0.08703557 gentamicin C1 -1.88 -1.917581 0.0375809 gentiopicrin -2.64 -2.46094 -0.1790603 gentisic acid 1.74 1.431667 0.3083332 geosmin 3.57 4.105958 -0.5359587 geranic oxide 3.1 2.84088 0.2591195 geraniol 3.56 3.466168 0.09383225 geranium dihydropyran 3.8 4.614094 -0.814094 geranyl acetate 3.67 4.285435 -0.6154349 gestodene 3.26 3.27431 -0.01431003 gibberellic acid 0.24 0.7528543 -0.5128543 glaucarubin -1.08 -0.9835311 -0.09646896 gliclazide 2.12 2.654464 -0.5344636 gliotoxin 0.52 0.9701568 -0.4501568 glipizide 1.91 2.053184 -0.1431842 gliquidone 4.65 4.49379 0.1562103 glisoxepid 0.23 0.23 -4.128364E-12 gluconolactone -1.98 -1.98 -5.950795E-14 glucosamine -4.23 -4.10475 -0.1252498 alpha-D-glucose -3.24 -2.637127 -0.6028731 beta-D-glucose -3.24 -2.637127 -0.6028731 alpha-glucose-1-phosphate -3.02 -3.268431 0.2484307 D-glucose-6-phosphate -3.11 -3.17668 0.06668043 beta-D-glucouronic acid -2.57 -2.786908 0.2169085 glucuronic acid -2.57 -2.786908 0.2169085 glutamate -3.69 -3.838802 0.1488019 glutamic acid -3.69 -2.954485 -0.7355149 glutamine -3.64 -3.709308 0.06930783 glutaraldehyde -0.18 0.1590478 -0.3390478 glutaric acid -0.29 -0.02364186 -0.2663581 glutathione -6.4 -6.251108 -0.1488922 glutethimide 1.9 2.074508 -0.1745085 glyburide 3.754 4.269185 -0.5151852 glycarsamide -1.43 -1.34252 -0.08747968 glyceraldehyde -1.07 -0.9256927 -0.1443073 D-glyceraldehyde 3-phosphate-1.79 -1.149844 -0.6401559 glyceric acid -0.51 -1.144652 0.6346524 glycerol -1.76 -1.452184 -0.307816 glyceryl distearate 16.47 16.81021 -0.3402147 glyceryl laurate 4.04 4.160728 -0.1207282 glyceryl oleate 6.4 6.906585 -0.5065844 glycine -3.21 -3.21 -1.953993E-14 glycine betaine -4.39 -4.469887 0.0798867 glycoacetal 3.8 3.839503 -0.03950298 glycobiarsol 1.23 1.523474 -0.2934744 glycocyamine -1.853 -2.563955 0.710955 glycolic acid -1.11 -0.8128257 -0.2971743 glycol stearate 7.26 7.590284 -0.3302837 glyconiazide -2.5 -3.078533 0.5785335 glycylglycine -2.92 -2.73082 -0.1891797 glycyrrhizin 2.8 2.526711 0.2732893 glyoxal -1.68 -1.68 -3.352874E-14 glyoxylic acid -1.4 -0.8128257 -0.5871743 glyphosate -2.36 -2.688335 0.3283349 glyphosine -2.894 -2.803383 -0.0906171 gossyplure 7.31 7.315581 -0.005580995 grandisol 3.41 3.41 -1.74083E-13 Grisalva 6.58 6.27426 0.3057405 griseofulvin 2.18 2.240566 -0.0605659 guaiacol 1.32 1.737539 -0.4175394 guaiazulene 5.71 5.779682 -0.06968206 guaifenesin 1.39 1.019443 0.3705566 guaiol 5.24 4.905906 0.3340938 guanabenz 1.7 1.070721 0.629279 guanethidine 0.88 0.6446584 0.2353416 guanfacine 1.31 1.179576 0.1304236 guanidotaurine -3.89 -3.523508 -0.3664918 guanine -0.91 -1.240454 0.3304541 guanosine monophosphate -2 -2 -2.531308E-13 guazatine 1.45 1.720462 -0.270462 L-gulose -2.89 -2.637127 -0.2528732 halazepam 3.97 4.019867 -0.04986681 halcinonide 2.93 3.193836 -0.2638355 halicrinate 3.63 4.073582 -0.4435814 Halimide 3.48 3.50991 -0.02991021 halofenozide 3.22 3.041789 0.178211 halometasone 2.58 2.692335 -0.1123354 haloperidol 4.3 4.3276 -0.02759992 haloprogin 5.03 5.25534 -0.22534 halopropane 2.44 2.450846 -0.01084589 halosulfuron methyl -0.02 0.2043817 -0.2243817 halothane 2.3 2.520288 -0.2202885 haloxyfop methyl 4.64 4.327748 0.3122521 harmine 3.56 3.137181 0.4228188 HCH 4.26 4.055129 0.2048714 helium 0.28 0.4705037 -0.1905037 hematoporphyrin 6.45 5.872317 0.5776824 hemel 2.42 2.296636 0.1233642 hempa 0.28 -0.1771167 0.4571168 hentriacontane 15.57 15.92396 -0.3539651 phenylmercury acetate 0.71 0.4712154 0.2387846 heptabarbital 2.03 2.275168 -0.2451682 heptachlor 6.1 6.273256 -0.173256 heptachlor epoxide 5.4 5.59198 -0.1919802 2-(8-heptadecenyl)-4,5-dihyd7.51 7.111739 0.398261 1,3-heptadiene 3.45 3.199033 0.2509671 1-(2,2,3,3,4,4,4-heptafluoro2.39 2.741051 -0.3510512 n-heptane 4.66 3.776377 0.8836228 heptanoic acid 2.41 1.874688 0.5353123 1-heptanol 2.72 2.405365 0.3146351 2-heptanol 2.31 2.337149 -0.02714952 3-heptanol 2.24 2.256514 -0.01651414 4-heptanol 2.44 2.434252 0.005748515 2-heptanone 1.98 1.870191 0.1098091 heptenophos 2.32 1.947718 0.3722818 heptopargil 3.86 4.220476 -0.3604757 n-heptylamine 2.57 2.28772 0.2822795 2-heptylcyclopentanone 4 3.812752 0.1872482 5-heptyldihydro-2(3H)-furano3.06 3.470579 -0.4105791 1-heptyne 3.01 2.787412 0.2225875 2-heptyne 3.06 3.071636 -0.0116357 3-heptyne 3.06 2.853314 0.206686 herbal acetal 3 3.353391 -0.3533908 Herbate 3.6 4.28895 -0.6889501 hesperetin 2.6 2.767836 -0.1678359 hetacillin 2.35 1.635907 0.7140929 hexabromobenzene 6.07 6.033118 0.0368822 2,2',4,4',6,6'-hexabromobiph7.2 8.177399 -0.9773985 1,2,5,6,9,10-hexabromocyclod7.74 7.787555 -0.04755519 hexachloroacetone 2.48 2.687599 -0.2075989 hexachlorobenzene 5.37 5.662939 -0.2929393 2,2',4,4',6,6'-hexachlorobip6.92 6.911238 0.008761719 hexachlorophene 7.54 7.009805 0.5301946 hexaconazole 3.9 4.002653 -0.1026524 hexacyclonate sodium -1.97 -1.721561 -0.2484388 hexadecane 8.25 8.27503 -0.02503023 1,3-hexadiene 2.91 2.685647 0.224353 hexaflumuron 5.68 5.020763 0.6592367 3a,4,5,6,7,7a-hexahydro-4,7-4.48 4.365462 0.114538 3a,4,5,6,7,7a-hexahydro-4,7-4.1 3.931681 0.1683189 3a,4,5,6,7,7a-hexahydro-4,7-4.1 3.931681 0.1683189 3a,4,5,6,7,7a-hexahydro-4,7-3.9 2.780133 1.119867 3a,4,5,6,7,7a-hexahydro-2,6(3.15 3.073927 0.07607293 1,3,4,6,7,8a-hexahydro-1,1,54.5 4.494742 0.005257657 hexalure 7.52 7.656006 -0.1360057 hexamethylcyclotrisiloxane 4.47 4.206255 0.2637448 hexamethyldisilazane 2.62 2.87998 -0.2599804 hexamethylphosphoramide 0.28 -0.1771167 0.4571168 hexanal 1.78 1.966033 -0.1860327 n-hexane 3.9 3.280726 0.619274 hexanoamide 0.8 1.132 -0.3319999 1-hexanol 2.03 1.909714 0.120286 2-hexanol 1.76 1.841498 -0.08149855 3-hexanol 1.65 1.760863 -0.1108632 2-hexanone 1.38 1.37538 0.004620166 hexapropymate 2.42 1.831124 0.5888757 hexazinone 1.85 1.675274 0.1747261 cis-3-hexenal 1.58 1.687424 -0.1074241 1-hexene 3.43 3.002891 0.4271094 2-hexene 3.42 2.784569 0.6354311 3-hexene 3.42 2.981863 0.4381371 cis-hex-3-en-1-ol 1.61 1.630266 -0.02026563 cis-3-hexen-1-yl methyl carb2.263 2.48208 -0.2190794 3-hexenyl salicylate 4.36 4.127279 0.2327212 hexestrol 5.6 5.377146 0.2228539 hexethal sodium -1.05 -1.034565 -0.01543498 hexetidine 5.26 5.539175 -0.2791742 hexobarbital 1.98 1.533949 0.4460513 hexyl acetate 2.83 2.822892 0.007108208 n-hexylamine 2.06 1.798591 0.2614091 hexylene glycol 0.58 0.4698651 0.1101349 hexyl formate 2.42 2.208226 0.2117735 1-hexyl-3-methyl-2-thiourea 2.34 2.433592 -0.09359247 hexyl nitrate 3.21 2.9576 0.2524 hexyl salicylate 4.9 4.589086 0.3109145 1-hexyne 2.52 2.293441 0.2265587 2-hexyne 2.57 2.577664 -0.007664553 3-hexyne 2.57 2.250617 0.3193834 hexythiazox 3.68 4.167805 -0.4878047 histamine -0.7 -0.5029372 -0.1970628 histidine -3.32 -3.163219 -0.1567812 homofenazine 4.63 4.285791 0.3442091 homogeranyl nitrile 3.9 3.363492 0.5365086 homosalate 5.82 5.273027 0.5469729 homoserine -2.97 -3.494675 0.5246746 HU-210 7.44 7.717597 -0.2775968 humulene 6.95 6.799695 0.1503048 hycanthone 4.58 4.58 -1.326939E-12 hydantoin -1.69 -1.856945 0.1669446 hydralazine 1 0.256027 0.743973 hydramethylnon 2.31 2.31 1.077805E-12 hydrastine 1.89 2.239974 -0.3499745 2-hydrazinoethanol -1.98 -1.424348 -0.5556524 hydrobenzoin 2.07 2.079439 -0.00943941 hydrochlorothiazide -0.07 -0.4891563 0.4191563 hydrocinnamic acid, 3,5-di-t13.41 13.67389 -0.2638922 hydrocinnamonitrile 1.72 1.746568 -0.02656807 hydrocortisone 1.61 1.707523 -0.09752342 hydrocortisone 17-butyrate 3.18 3.421504 -0.2415036 hydrocortisone 21-butyrate 2.91 2.961343 -0.05134305 hydrogen fluoride 0 0.5085212 -0.5085212 hydromorphine 1.6 1.276041 0.3239593 hydroprene 6.827 6.524744 0.3022566 hydroquinone 0.59 1.111747 -0.5217466 hydrotropic aldehyde dimethy2.579 2.150611 0.4283885 N-hydroxybenzamide 0.26 0.518731 -0.258731 4-hydroxybenzoic acid 1.58 1.240975 0.3390247 4-hydroxybenzonitrile 1.6 1.27341 0.3265904 5-Hydroxy-2-benzyl-1,3-dioxa0.8 1.236959 -0.4369592 hydroxychloroquine 3.03 3.441718 -0.4117176 1-Hydroxydecan-3-one 1.74 2.434396 -0.6943954 hydroxydihydrocitronellol 1.55 2.201243 -0.651243 hydroxydione sodium -0.56 -0.5360482 -0.0239518 p-hydroxyephedrine 0.2 0.5336565 -0.3336565 2-hydroxyethyl methacrylate 0.47 0.7362663 -0.2662663 2-hydroxyethyl octyl sulfide3.64 3.840749 -0.2007485 N-hydroxyethylpromethazine c0.54 1.036594 -0.4965944 3-hydroxyglutamic acid -4.06 -3.928586 -0.1314135 8-hydroxy-7-iodo-5-quinoline-0.33 0.2380336 -0.5680336 hydroxyisophthalic acid 2.13 1.949258 0.1807425 5-(hydroxymethyl)furfural -0.09 0.1426189 -0.2326189 3-(Hydroxymethyl)nonan-2-one2.22 2.357977 -0.1379771 3-(4-Hydroxy-4-methylpentyl)2.53 2.454002 0.07599832 hydroxyphenamate 1.09 1.190299 -0.1002994 1-hydroxyphenazine 2.72 2.64195 0.07804955 N-(4-hydroxyphenyl)glycine 0.05 0.2398579 -0.1898579 17-hydroxyprogesterone 3.17 3.491444 -0.3214436 4-Hydroxyproline -1.838 -2.31137 0.4733697 hydroxypropyl methacrylate 1.21 1.192215 0.017785 8-hydroxyquinoline sulfate 2.02 1.957545 0.06245547 8-hydroxyquinoline sulfate 1.73 1.73 -2.808864E-13 hydroxystilbamidine 1.56 1.833776 -0.2737758 5-hydroxytryptophan -0.135 -1.400975 1.265975 hydroxyurea -1.8 -1.688832 -0.111168 hydroxyzine 2.36 2.518177 -0.1581767 hymecromone O,O-diethyl phos3.98 3.998155 -0.01815478 hymecromone 1.9 1.62847 0.2715295 hymexazol -0.7 -0.4452155 -0.2547845 hyoscyamine 1.91 2.198037 -0.288037 hypericin 8.39 8.136641 0.2533597 Hypoglycine A -1.29 -1.736276 0.4462762 3-hyrdoxysulfolane -1.033 -1.566065 0.5330648 ibogaine 3.65 3.800936 -0.1509353 ibufenac 3.35 3.30886 0.04113971 ibuprofen 3.492 3.587029 -0.09502915 icosane 10.897 10.29627 0.6007317 idarubicin 2.1 2.211745 -0.1117448 idoxuridine -0.96 -0.8389363 -0.1210637 ifenprodil 3.9 3.380686 0.5193138 ifosfamide 0.86 0.6224855 0.2375145 imazalil 3.82 4.266266 -0.4462664 imazamethabenz-methyl (meta)1.68 1.694443 -0.01444291 imazamethabenz-methyl (para)1.68 1.694443 -0.01444291 imazamox 0.73 0.4210019 0.3089981 imazapic 2.47 1.598097 0.8719026 imazapyr 0.11 1.114717 -1.004717 imazaquin 2.545 2.13251 0.4124899 imazethapyr 1.49 2.049788 -0.5597883 imazosulfuron 1.72 1.755796 -0.03579554 imibenconazole 4.94 5.220582 -0.2805817 imiclopazine 4.67 4.144957 0.5250431 imidacloprid 0.57 0.57 -3.527179E-13 imidazole -0.08 -0.1859278 0.1059278 4-Imidazoleacetic acid -0.751 -0.7660999 0.0150999 imidazolidine -1.23 -1.788787 0.5587873 iminoctadine 2.41 2.627199 -0.2171986 imipenem -0.77 0.02539464 -0.7953946 imipramine 4.8 4.338892 0.4611082 imiprothrin 2.9 2.375495 0.524505 imperatorin 3.81 3.915843 -0.1058429 improsulfan -1.71 -1.389527 -0.320473 inabenfide 3.13 3.117531 0.01246956 indane 3.18 2.92159 0.2584097 indanofan 3.97 4.206272 -0.236272 indapamide 2.66 2.635975 0.02402494 indecainide 3.11 3.740229 -0.6302294 indene 2.92 2.955343 -0.03534308 4,5-indeno-1,3-dioxan 1.325 1.482188 -0.1571885 indigo 3.72 3.264787 0.4552127 indobufen 2.81 3.482473 -0.6724731 indole 2.14 2.190711 -0.05071129 indoleacetic acid 1.41 1.643445 -0.2334452 indole-3-butyric acid 2.3 2.617505 -0.317505 indoline 2.06 1.930766 0.1292345 indomethacin 4.27 3.974689 0.2953108 indoprofen 2.77 2.769899 0.0001012032 indoramin 3.6 3.612615 -0.0126148 myo-inositol -2.08 -1.833464 -0.2465361 iobenzamic acid 4.86 4.177118 0.6828824 iodoacetic acid 0.85 0.7888373 0.06116273 iodobenzene 3.25 3.12104 0.1289599 2-iodobenzoic acid 2.163 2.446985 -0.2839843 4-iodobenzoic acid 3.02 2.842218 0.1777816 iodocyanopindolol 3.47 3.483791 -0.01379108 iodoethane 2.03 1.865129 0.1648707 iodofenphos 5.51 5.461163 0.04883762 iodoform 3.118 3.578329 -0.4603291 1-iodohexane 4.154 3.945299 0.2087004 iodomethane 1.51 1.592419 -0.08241946 2-iodophenol 2.65 2.612503 0.03749675 4-iodophenol 2.91 2.71299 0.1970104 1-iodopropane 2.56 2.138679 0.421321 2-iodopropane 2.376 2.138679 0.237321 iodopyrrole 5.55 5.139188 0.4108121 iodoquinol 4 3.822516 0.1774835 alpha-ionone 3.85 3.859107 -0.009107118 beta-ionone 3.9 3.763808 0.1361923 ioxynil 3.4 3.459452 -0.05945194 ipazine 3.94 3.559575 0.3804255 ipconazole 4.21 4.129268 0.08073172 ipratropium bromide -0.7 -0.7 1.376677E-12 iprindole 5.74 5.207772 0.5322273 iprobenfos 3.2 3.318191 -0.1181911 iproclozide 2.02 2.165051 -0.1450506 iprodione 3 2.554021 0.4459794 iproniazid 0.37 0.3336574 0.03634263 ipronidazole 1.36 1.381006 -0.02100612 IPSP 2.21 2.21 7.678302E-13 cis-alpha-irone 4.4 4.922854 -0.5228545 beta-irone 4.84 4.449433 0.3905666 gamma-irone 4.79 4.36441 0.4255898 isatin 0.83 1.371732 -0.5417321 isazophos 3.82 3.706307 0.1136928 isoambrettolide 5.52 4.776459 0.7435406 isoamyl acetate 2.26 2.228684 0.03131546 isoamyl benzoate 4.15 3.895189 0.2548116 isoamyl formate 1.72 1.635275 0.08472481 isoascorbic acid -1.88 -1.969049 0.08904932 isobenzan 4.5 4.5 -1.021405E-13 isobutane 2.76 2.76 3.970158E-13 isobutavan 2 2.721484 -0.7214837 isobutyl acetate 1.78 1.716706 0.06329405 isobutylamine 0.73 0.7479852 -0.01798514 isobutyl cyanoacrylate 2.33 2.317703 0.01229697 isobutyl formate 1.23 1.144552 0.08544753 isobutyl isobutyrate 2.68 2.637233 0.04276739 3-isobutyl-2-methoxypyrazine2.86 2.86 -1.232792E-12 isobutyl nitrite 2.28 2.273432 0.006568031 isobutyl propionate 2.26 2.363152 -0.1031519 isobutyl quinoline 4.185 4.382069 -0.1970693 isobutyl 2-quinoline 4 4.382069 -0.3820692 isobutyraldehyde 0.74 0.9523199 -0.2123199 isobutyric acid 0.94 0.3432968 0.5967032 isobutyronitrile 0.46 1.027294 -0.5672942 isocarbamid -0.72 -0.6706948 -0.0493052 isocarboxazid 1.49 1.228997 0.2610026 isocaryophyllene 6.415 6.030172 0.3848277 isocyclemone E 5.65 5.345753 0.3042472 isocyclocitral 2.87 3.67369 -0.8036902 isocyclogeraniol 3.3 3.216968 0.0830318 isocytosine -0.99 -1.219547 0.2295472 isodurene 4.1 3.631683 0.4683166 isoeugenol 3.04 2.765025 0.2749745 isofenphos 4 3.911572 0.08842856 isofezolac 4.79 5.098433 -0.3084325 isoflurane 2.06 1.960948 0.09905201 isoflurophate 1.13 0.6763223 0.4536777 isoguanine -1.93 -1.07368 -0.85632 isoleucine -1.7 -1.364282 -0.3357183 isolongifolene ketone 4.2 4.494742 -0.2947425 isomaltol 0.32 0.3321559 -0.01215591 isometamidium 1.29 0.7852746 0.5047253 isomethadone 4.17 4.185915 -0.01591446 isoniazid -0.7 -0.503129 -0.196871 isonicotinamide -0.28 -0.3052763 0.02527635 isonicotinic acid 0.32 0.5885815 -0.2685815 isonipecotic acid -0.08 -0.382217 0.302217 isonixin 1.44 2.348321 -0.908321 isooctane 4.09 4.09 5.115908E-13 isophorone 1.7 2.28811 -0.58811 isophorone diamine 1.9 1.609158 0.2908415 isophthalic acid 1.66 1.370204 0.289796 isophytol 8.23 7.775168 0.4548318 isopiperitenol 2.59 3.105452 -0.5154516 isoprene 2.42 2.911931 -0.4919309 isoprocarb 2.31 2.5798 -0.2698001 isopropalin 5.5 5.693789 -0.1937893 isopropanol 0.05 0.5378559 -0.4878559 isopropryl acetate 1.02 0.8974428 0.1225572 isopropylamine 0.26 0.479697 -0.219697 isopropylate 3.7 3.211006 0.4889943 cis-4-(isopropyl)cyclohexane3.45 3.497068 -0.04706831 isopropyl ether 1.52 1.364804 0.1551959 isopropyl methoxy pyrazine 2.37 1.945158 0.4248418 isopropyl methyl-2-butyrate 3.3 2.660383 0.6396166 isopropyl myristate 7.17 7.10584 0.06415988 isopropyl palmitate 8.16 8.114779 0.0452202 6-isopropyl quinoline 3.8 3.876314 -0.0763137 isopropyl stearate 9.14 9.127079 0.01292172 isoproterenol 0.21 0.3977059 -0.1877058 isoprothiolane 2.6 3.326526 -0.7265263 isoproturon 2.25 2.153895 0.09610495 isoquinoline 2.08 2.002117 0.07788303 isosafrole 3.37 2.868498 0.5015018 isosorbide -0.91 0.1263486 -1.036349 isosorbide dinitrate 1.31 1.033425 0.2765754 isosorbide-5-mononitrate -0.15 0.4031507 -0.5531507 isothioate 3.29 3.339271 -0.04927112 isothipendyl 3.94 4.278953 -0.3389531 isouron 1.98 1.634423 0.3455772 isovaleraldehyde 1.23 1.390673 -0.1606728 isovaleramide 0.24 0.4781049 -0.2381049 isovaleric acid 1.16 1.299328 -0.139328 isovaleryl diethylamide 1.9 1.77301 0.1269904 isovaline 0.202 -0.03526872 0.2372687 isoxaben 2.64 2.923696 -0.2836956 isoxaflutole 2.32 2.589428 -0.2694277 isoxapyrifop 3.36 3.072511 0.2874885 isoxathion 3.73 3.946296 -0.2162961 isoxazole 0.08 0.2982762 -0.2182763 isoxicam 2.83 2.460522 0.3694781 isoxsuprine 2.35 2.049436 0.3005641 isradipine 4.28 3.968233 0.3117673 itraconazole 5.66 5.532585 0.1274149 2,4-ivy carbaldehyde 2.7 2.95537 -0.2553703 japonilure 4.32 4.422746 -0.1027459 jasmin cyclopentanone 3.4 3.369108 0.03089159 jasmone (cis) 2.8 3.251294 -0.4512943 jasmopyrane 3 2.567967 0.432033 jiecaoxi 1 1.112293 -0.1122935 josamycin 3.16 3.389678 -0.2296775 juglone 1.92 1.783843 0.1361572 JWH-251 5.13 5.76848 -0.6384802 kadethrin 6.29 5.486523 0.803477 kaempferol 1.96 2.034078 -0.07407749 kainic aicd 0.635 -0.1292269 0.7642269 kanamycin A -6.7 -6.7 4.884093E-12 karbutilate 1.6 2.038364 -0.4383636 karsil 4.28 4.847868 -0.5678676 kayaphenon 4.32 4.416815 -0.09681521 kebuzone 1.47 1.78828 -0.31828 Kephalis 4.3 3.905921 0.3940787 ketamine 3.12 3.194079 -0.07407869 ketanserin 3.29 2.785604 0.5043964 ketene -0.52 0.5473946 -1.067395 ketobemidone 1.94 2.332279 -0.392279 ketoconazole 4.35 4.153901 0.1960987 alpha-ketoglutaric acid -2.08 -0.9864474 -1.093552 ketoprofen 3.12 3.273252 -0.1532517 ketorolac 2.32 2.064277 0.2557233 khellin 3 3.260138 -0.260138 kinetin 0.6 0.4894836 0.1105164 KNI-227 3.79 3.838706 -0.04870645 KNI-272 3.56 3.341157 0.218843 knockbal 2.93 2.971896 -0.04189599 kojic acid -0.64 -0.8533301 0.2133301 kresoxim-methyl 3.4 2.995883 0.4041167 krypton 0.89 0.4705037 0.4194963 kynurenic acid 1.54 1.553421 -0.0134213 kynurenine -2.25 -2.331558 0.08155767 labetalol 3.09 2.330978 0.7590217 lactic acid -0.72 -0.5396959 -0.1803041 lactofen 4.81 4.756693 0.05330665 p-lactophenetide 0.62 0.4153335 0.2046665 lactose -5.03 -5.17223 0.1422299 lactulose -4.67 -4.320265 -0.349735 lanosterol 10.9 10.95592 -0.05592019 lanthionine -4.34 -5.039591 0.6995908 lapyrium chloride 0.72 0.401521 0.3184791 lasalocid 6.74 6.74 -1.183942E-12 lauramide DEA 2.89 3.466984 -0.576984 lauramide MEA 3.24 3.80594 -0.5659402 lauramine oxide 4.67 4.67 -5.213607E-13 laureth-12 1.11 0.8373248 0.2726752 laureth-3 4.33 4.18697 0.1430297 laureth-4 3.97 3.905299 0.06470135 lauric acid 4.6 4.856153 -0.2561525 laurolinium acetate 2.65 3.353804 -0.7038036 lauryl alcohol 5.13 4.896218 0.2337823 lauryl lactate 4.73 4.543108 0.1868918 lauryl pyrrolidinone 4.2 5.119009 -0.9190086 lawsone 1.38 1.083226 0.2967744 lazabemide -1 -1 4.52971E-13 lead acetate -0.08 -0.3810395 0.3010395 lenacil 1.8 2.189152 -0.3891515 leptophos 5 4.935148 0.06485195 L-leucine -1.52 -1.557082 0.03708215 levalbuterol 0.64 0.6920923 -0.05209231 levallorphan 3.48 4.080868 -0.6008682 levobunolol 2.4 2.32634 0.07366002 levodopa -2.39 -1.767158 -0.6228422 levomeproma 4.68 4.835605 -0.1556053 levorphanol 3.11 2.879095 0.2309049 lidocaine 2.44 2.232713 0.2072865 lidoflazine 5.6 5.957539 -0.357539 lilac aldehyde 2.09 2.027925 0.06207483 lily pentanal 3.3 3.259729 0.04027127 DL-limonene 4.57 4.299609 0.2703914 D-limonene 4.57 4.299609 0.2703914 linalool 2.97 3.481633 -0.5116333 linalool oxide 1.7 1.832008 -0.1320075 linalyl acetate 3.93 4.158829 -0.2288287 linalyl benzoate 6.1 5.830662 0.2693379 linalyl cinnamate 6.1 6.491119 -0.3911189 linalyl formate 3.9 3.656893 0.2431071 linalyl isobutyrate 5 5.065309 -0.06530917 lincomycin 0.56 0.702525 -0.142525 lindane 3.72 4.055129 -0.3351288 linoleic acid 7.05 6.844408 0.2055923 linolenic acid 6.46 6.435966 0.02403453 linuron 3 2.064052 0.9359484 liothyronine 2.96 3.099965 -0.1399654 lisinopril -1.01 -0.1953512 -0.8146488 lithium nitride 3.24 3.24 5.329071E-15 lobeline 3.74 3.599346 0.1406544 lofentanil 4.22 4.699911 -0.4799107 lofepramine 6.96 6.489343 0.4706574 loflucarban 4.7 4.832223 -0.1322236 lomefloxacin -0.3 -0.195999 -0.1040011 lomustine 2.83 2.619081 0.2109194 lonazolac 3.67 3.737568 -0.06756769 lonidamine 4.66 3.910252 0.7497481 looplure 5.55 5.579535 -0.02953497 loperamide 5.15 5.169741 -0.01974067 lophine 5.35 5.200004 0.1499956 loratadine 5.2 4.845165 0.3548344 lorazepam 2.39 2.764229 -0.3742285 lornoxicam 2.62 3.0844 -0.4644 losartan 4.01 3.598537 0.4114634 lovastatin 4.26 4.208459 0.05154134 loxapine 3.6 3.320948 0.2790515 lufenuron 5.12 5.640604 -0.5206037 lutein 7.9 9.324108 -1.424108 luteolin 2.53 2.564884 -0.03488425 lycopene 17.64 17.64722 -0.007221808 lycopodine 2.42 2.605707 -0.1857066 lycorine 0.93 1.119342 -0.1893416 lynestrenol 4.75 5.092679 -0.3426787 LYRAL® 2.53 2.454002 0.07599832 Lyral, methyl anthranilate S4.05 4.05 -5.71454E-12 L-Lysine -3.05 -3.568419 0.5184192 lysopine -1.06 -1.525245 0.4652449 macbal 2.23 2.039167 0.1908328 mafenide -0.55 -0.4958014 -0.05419863 magnesium stearate 14.34 14.65474 -0.3147371 Malachite green 0.62 0.4475994 0.1724007 malathion 2.36 2.526277 -0.1662769 maleic anhydride -0.37 -1.051044 0.6810437 maleic hydrazide -0.84 -1.255573 0.4155728 L-malic acid -1.26 -1.101444 -0.1585559 malonamide -2.18 -2.385363 0.2053628 malondialdehyde -0.39 -0.8246951 0.4346951 malonic acid -0.81 -1.007385 0.1973848 maltol 0.09 -0.1779327 0.2679327 maltose -5.03 -5.17223 0.1422299 malvidin 2.33 2.820928 -0.4909276 mancozeb 1.33 0.8180104 0.5119897 mandelic acid 0.62 0.8884888 -0.2684888 manganese acetate -0.58 -0.3810395 -0.1989605 D-mannitol -3.1 -3.06624 -0.03375962 mannitol hexanitrate 2.54 2.531696 0.008304385 mannomustine -0.99 -1.551926 0.5619262 D-mannose -2.43 -2.637127 0.2071268 manzanate 2.7 2.857314 -0.1573136 maprotiline 4.52 4.836882 -0.3168815 matrine 1.71 1.840109 -0.1301088 mazindol 4.09 3.811915 0.2780856 MCPA 2.3 2.111113 0.1888873 MCPB 3.53 3.092558 0.4374419 MDA 1.67 2.042022 -0.3720221 MDE 1.83 1.848635 -0.01863454 mebendazole 2.83 2.992956 -0.1629565 mecarbam 2.29 2.099538 0.1904622 mechlorethamine 0.91 2.057392 -1.147392 mecillinam 1.59 1.363046 0.2269539 meclizine 5.87 5.549051 0.3209485 meclofenoxate 1.96 1.973553 -0.01355283 mecloqualone 4.43 3.643784 0.7862156 mecloxamine 4.95 4.476173 0.4738263 mecoprop 3.13 2.507669 0.6223313 medazepam 4.41 3.631653 0.7783467 medinoterb acetate 3.68 3.828277 -0.1482773 medrogestone 4.45 4.506666 -0.05666656 medroxyprogesterone 3.5 3.877678 -0.3776784 medrysone 2.55 2.65201 -0.1020104 mefenacet 3.23 2.943074 0.2869263 mefenpyr-diethyl 3.83 3.691482 0.1385183 mefexamide 1.79 1.725463 0.06453712 mefluidide 2.02 2.553911 -0.5339112 megestrol acetate 4 3.870725 0.1292747 melamine -1.37 -1.671673 0.3016734 melarsoprol 1.41 1.241228 0.1687716 melengestrol 3.83 3.574286 0.2557137 melevodopa -0.21 -0.107649 -0.102351 melitracen 4.81 5.103718 -0.293718 meloxicam 3.02 3.46913 -0.4491302 melperone 3.84 3.812609 0.02739037 melphalan -0.52 0.2212898 -0.7412897 memantine 3.28 3.324593 -0.04459279 menadoxime 1.87 1.521417 0.3485827 menazon 1.2 0.9862556 0.2137444 menthol 3.38 3.401128 -0.02112805 l-menthone 3 3.074038 -0.07403769 menthyl acetate 4.39 5.001757 -0.6117573 methyl levulinate -0.13 0.05438971 -0.1843897 menthyl salicylate 6.62 6.012573 0.6074269 menthyl valerate 5.79 6.009361 -0.2193612 mepanipyrim 3.41 3.43275 -0.0227495 meparfynol 0.94 1.139048 -0.1990485 mepazine 5.36 5.164396 0.1956036 meperidine 2.72 2.698108 0.0218917 mephenate 2.01 1.736315 0.2736851 mephenoxalone 1.32 1.134777 0.1852235 mephentermine 2.67 2.647625 0.02237472 mephenytoin 1.69 1.759198 -0.06919809 mephosfolan 1.045 1.199099 -0.1540993 mepindolol 2.3 2.24997 0.05002984 mepivacaine 1.95 2.588419 -0.638419 meprobamate 0.7 1.343651 -0.6436507 mepronil 3.66 4.100943 -0.4409432 merbromin 1.41 1.722073 -0.3120731 6-mercaptopurine 0.01 0.1751557 -0.1651556 6-mercaptopurine 0.01 0.217205 -0.207205 mercuric sodium p-phenolsulf-4.56 -4.478732 -0.08126773 mercuric succinimide -3.3 -3.198458 -0.101542 merphos 7.67 6.667593 1.002407 mescaline 0.78 0.1292334 0.6507666 mesitene lactone 0.85 1.007433 -0.157433 mesitylene 3.42 3.355194 0.0648061 mesoridazine 5.63 5.63 8.602896E-12 mestanolone 3.52 3.733929 -0.2139295 mesterolone 3.48 3.469489 0.01051069 mestranol 4.68 4.407623 0.2723772 1-(3-chlorophenyl)piperazine2.11 1.643045 0.4669549 metahexamide 2.29 2.154294 0.1357054 metalaxyl 1.9 1.967592 -0.06759178 metaldehyde 0.12 0.229528 -0.109528 metamitron 0.83 0.5106761 0.3193239 metampicillin 2.7 2.7 2.828848E-13 metam sodium -2.62 -1.944332 -0.6756677 Metanil Yellow 2.25 2.170831 0.07916893 metazachlor 2.13 2.19203 -0.06203021 metazocine 3.22 2.838013 0.3819872 metconazole 3.93 3.15458 0.7754201 metenolone 3.69 3.42137 0.2686301 methabenzthiazuron 2.64 2.684104 -0.04410432 methacrylic acid 0.93 0.7072781 0.2227219 methacycline -1.37 -1.716833 0.3468333 methadone hydrochloride 3.93 3.93 2.899458E-12 methallatal 2.19 2.48649 -0.2964894 methallenestril 4.56 4.444862 0.1151378 methamidophos -0.8 -0.3647653 -0.4352347 methamphetamine 2.07 2.573853 -0.5038527 methandriol 4.35 4.499715 -0.1497153 methane 1.09 0.5997795 0.4902205 methanediol -1.92 -1.92 9.836576E-14 methanesulfonic acid -2.42 -2.42 -2.220446E-14 methanethiol 0.78 0.8929657 -0.1129658 4,7-methano-1H-inden-6-ol, 32.7 2.912127 -0.2121275 methanol -0.77 -0.009243546 -0.7607564 metharbital 1.15 1.13871 0.01128946 methazolamide 0.13 -0.2458562 0.3758562 methazole 2.59 1.443668 1.146332 methenamine -4.15 -4.574452 0.4244524 methicillin sodium -2.66 -2.44163 -0.2183699 methidathion 2.1 1.412413 0.6875866 methiocarb 2.92 2.521977 0.3980232 DL-methionine -1.87 -1.961996 0.09199577 L-methionine -1.87 -1.961996 0.09199577 methiquat chloride -2.82 -2.82 1.546319E-12 methisazone 0.98 2.283617 -1.303617 methomyl 0.6 0.2978343 0.3021657 methoprene 5.5 5.463934 0.03606615 methoprotryne 2.82 2.633182 0.1868176 methotrexate -1.85 -1.860817 0.01081688 methotrimeprazine 4.68 4.835605 -0.1556053 methoxsalen 2.14 2.045734 0.09426583 2-methoxyaniline 1.18 1.611099 -0.4310992 3-methoxyaniline 0.93 1.284854 -0.3548544 4-methoxyaniline 0.95 1.284854 -0.3348544 methoxychlor 5.08 5.637456 -0.5574564 18-methoxycoronaridine 2.9 2.985877 -0.08587717 methoxyfenozide 3.7 4.234649 -0.5346494 methoxyflurane 2.21 1.940827 0.2691728 1-methoxyhexane 2.52 2.404281 0.1157194 1-Methoxy-2-hydroxypropane -0.49 -0.4154204 -0.07457957 2-methoxy-3-isobutyl-pyrazin2.86 2.86 -1.232792E-12 4-(1-Methoxy-1-methylethyl)-3.54 3.39891 0.1410896 2-(methoxymethyl)-5-nitrofur0.89 0.6648507 0.2251493 3-Methoxy-5-methylphenol 0.9 2.024101 -1.124101 1-methoxynaphthalene 3.45 3.177123 0.2728769 1-methoxy-4-nitrobenzene 2.03 1.806096 0.2239041 o-methoxyphenol 1.32 1.737539 -0.4175394 1-(p-methoxyphenyl)-2-propan1.55 1.484823 0.06517738 methoxypromazine 4.9 4.656767 0.2432326 2-methoxy-1-propanol -0.49 -0.1997839 -0.2902161 1-Methoxy-2-propanol acetate0.56 0.3926924 0.1673076 methoxypyrazine 0.73 0.08821308 0.6417869 methsuximide 1.45 1.648986 -0.1989862 methyclothiazide 1.42 1.595245 -0.1752455 N-methylacetanilide 1.12 1.649856 -0.5298558 methyl acetate 0.18 0.06932715 0.1106729 methylal 0 -0.1876401 0.1876401 methylamine -0.57 -0.0543598 -0.5156402 3-methylaniline 1.4 1.661561 -0.2615607 4-methylaniline 1.39 1.661561 -0.2715607 N-methylaniline 1.66 1.569433 0.09056675 methyl anthranilate 1.88 1.644627 0.2353729 N-methylbenzamide 0.86 1.381568 -0.5215676 2-methylbenzeneethanol 2.11 1.939485 0.1705149 gamma-methylbenzenepentanol 2.7 3.186923 -0.4869224 methyl benzoate 2.12 2.039283 0.08071666 alpha-methyl-1,3-benzodioxol1.368 2.035089 -0.6670887 4-ethylbenzoic acid 2.27 2.56722 -0.2972205 methyl-bis-thiocyanate 0.62 1.033601 -0.413601 methyl bromide 1.19 1.1834 0.006600071 2-methylbutane 2.72 1.697338 1.022662 2-methyl-1,3-butanediol 0.13 0.07586554 0.05413445 2-methyl-1-butanol 1.16 1.346687 -0.1866875 2-methyl-2-butanol 0.89 1.088315 -0.1983148 3-methyl-1-butanol 1.16 1.333514 -0.1735143 3-methyl-2-butanol 1.28 1.088315 0.1916852 2-methylbutyl acetate 2.26 2.236279 0.02372099 5-methyl-3-butyltetrahydropy2.55 2.488594 0.06140596 methyl butyrate 1.29 1.464925 -0.174925 2-methylbutyric acid 1.18 1.157958 0.02204205 methylcamphenoate 3.1 3.519931 -0.4199311 methyl caprate 4.41 4.44135 -0.03135033 methyl caproate 2.34 2.453707 -0.1137072 methyl caprylate 3.32 3.445849 -0.1258489 methyl cinnamate 2.62 2.728557 -0.1085569 methyl cyanoacrylate 0.93 0.9634398 -0.03343975 methylcyclohexane 3.61 3.408414 0.2015858 methylcyclopentane 3.37 2.949245 0.4207551 3-methyl-cyclotetradec-5-en-5.6 4.974414 0.6255858 methyl dihydrojasmonate 3.1 3.217306 -0.1173061 methyl di-t-butyl hydroxyhyd4.899 4.461689 0.4373118 3-methyldodecanonitrile 5.2 4.765785 0.4342146 methyldopa -1.7 -1.7 -1.74305E-13 3-O-methyldopa -2.54 -2.54 1.712852E-12 a-methyldopa -1.7 -1.7 -1.74305E-13 methyldymron 2.4 3.673423 -1.273423 methylene bisphenyl diisocya4.93 4.950999 -0.02099885 methylene bis(thiocyanate) 0.62 1.033601 -0.413601 methylene blue (oxidized for5.85 5.85 -4.37872E-13 methylene chloride 1.25 1.643837 -0.3938375 4,4'-methylenediphenol 2.91 3.11624 -0.2062395 N-methylephedrine 0.89 1.19888 -0.3088801 methylergonovine 1.01 1.116826 -0.1068261 methylestrenolone 2.99 3.377846 -0.3878456 methyl ether 0.1 0.2638862 -0.1638862 methyl eugenol 3.03 3.123982 -0.0939821 methyl formate 0.03 -0.2038026 0.2338026 N-methylglucamine -3.15 -3.277388 0.1273875 N-methylglycine -0.793 -1.434867 0.6418671 2-methyl-2-heptanol 2.69 2.901234 -0.2112344 3-methyl-3-heptanol 2.69 2.682913 0.007087397 6-methyl-2-heptanol 2.66 2.752252 -0.09225149 5-methyl-3-heptanone oxime 2.3 1.880586 0.419414 2-methyl-2-heptene 4.11 3.942312 0.1676882 6-Methyl-5-hepten-2-one 2.06 2.036126 0.02387421 methylhexanamine 2.16 2.285692 -0.1256921 2-methylhexane 3.71 3.694988 0.01501171 3-methylhexane 3.71 3.52779 0.1822102 methyl hexanoate 2.34 2.453707 -0.1137072 2-methyl-2-hexanol 2.2 2.404744 -0.2047435 3-methyl-3-hexanol 2.2 2.186422 0.0135782 5-methyl-2-hexanol 2.17 2.255761 -0.08576068 2-methyl-3-hexanone 1.66 2.047602 -0.3876016 5-methyl-2-hexanone 1.88 1.788802 0.09119783 5-methyl hydantoin -0.91 -1.193305 0.2833051 methyl hydrazine -1.05 -0.6666591 -0.3833409 1-methylimidazole -0.06 0.1687893 -0.2287893 2-methylimidazole 0.24 0.3042025 -0.06420247 4-methylimidazole 0.23 0.4878773 -0.2578773 1-methylindole 2.72 2.244501 0.4754987 2-methylindole 2.53 3.103601 -0.5736006 3-methylindole 2.6 2.872718 -0.2727177 5-methylindole 2.68 2.659132 0.02086773 7-methylindole 2.56 2.627851 -0.06785087 methyl iodide 1.609 1.592419 0.01658052 methylionone 4.7 4.842315 -0.1423151 methyl isoamyl ketone 1.88 1.788802 0.09119783 methyl isobutyl ketone 1.31 1.293991 0.01600882 methyl isobutyrate 1.28 1.196591 0.08340853 methyl isocyanate 0.79 -0.1004711 0.8904712 1-methyl-4-isopropylcyclohex3.22 3.317476 -0.09747573 methyl isopropyl ketone 0.84 1.227129 -0.3871294 3-methylisoquinoline 2.68 2.533407 0.146593 methylisothiocyanate 0.94 0.7954074 0.1445926 methyl laurate 5.41 5.440211 -0.03021115 methyl linoleate 6.82 7.190844 -0.3708432 methyl methacrylate 1.38 1.559733 -0.1797329 1-methyl-3-(4-methylpent-3-e4.36 4.766814 -0.4068135 1-Methyl-4-(4-methyl-3-pente4.36 4.766814 -0.4068135 methyl myristate 6.41 6.442431 -0.03243151 1-methylnaphthalene 3.87 3.555575 0.3144248 methyl nitrate 0.56 0.56 2.320366E-14 methyl nitrite 0.88 0.88 9.592327E-14 2-methyl-2-nitropropane 1.17 1.17 2.3892E-13 methyl N-methylanthranilate 2.7 1.676123 1.023877 methyl 2-nonenoate 4.4 3.864744 0.5352561 methyl 2-nonynoate 4 3.837001 0.1629994 2-methyloctanenitrile 3.09 3.76014 -0.67014 methyl octanoate 3.32 3.445849 -0.1258489 N-methylolacrylamide -1.48 -1.32866 -0.1513397 methyl oleate 7.45 7.823477 -0.3734773 4-methyl-1-oxaspiro[5.5]unde3.4 3.770345 -0.3703449 methyl palmitate 7.38 7.448011 -0.06801115 methyl paraben 1.96 1.631233 0.3287673 2-methylpentane 3.21 3.199337 0.01066264 3-methylpentane 3.6 3.05353 0.5464696 2-methyl-2,4-pentanediol 0.58 0.4698651 0.1101349 2-methyl-1-pentanol 1.75 1.841498 -0.09149854 2-methyl-2-pentanol 1.71 1.909093 -0.1990926 2-methyl-3-pentanol 1.68 1.364804 0.3151959 3-methyl-2-pentanol 1.68 1.904656 -0.2246557 3-methyl-3-pentanol 1.71 1.364804 0.345196 4-methyl-1-pentanol 1.75 1.828325 -0.0783253 4-methyl-2-pentanol 1.43 1.76011 -0.3301099 4-(4-Methyl-3-pentenyl)cyclo4.7 4.479133 0.2208672 methylphenidate 2 2.369088 -0.369088 3-methylphenol 1.96 1.994739 -0.0347393 methyl phenoxyacetate 1.41 1.564805 -0.154805 methyl phenylacetate 1.83 2.038138 -0.2081376 3-Methyl-4-phenylbutan-2-ol 2.615 2.952128 -0.3371278 2-Methyl-4-phenyl-1-pentanol3.245 3.001197 0.2438031 methyl phenyl sulfone 0.5 1.310304 -0.810304 1-methylpiperidine 1.3 1.305814 -0.00581403 methylprednisolone 1.82 1.783182 0.03681827 2-methylpropane 2.76 2.76 3.970158E-13 2-methyl-1-propanol 0.76 0.8126653 -0.05266538 2-methyl-2-propanol 0.35 0.8126653 -0.4626654 2-methylpropene 2.34 1.561343 0.778657 methyl propionate 0.82 0.9217819 -0.1017819 2-(2-Methylpropoxy)naphthale4.715 4.674093 0.04090752 N,N'-bis(1-methylpropyl)-1,43.5 3.907668 -0.4076679 2-(1-methylpropyl)cyclohexan3.4 3.46885 -0.06885028 methyl propyl ether 1.21 1.023807 0.1861929 4-Methyl-2-propyl-1,3-oxathi2.99 2.755101 0.2348988 1-methylpyrazole 0.17 0.2995471 -0.1295471 2-methylpyridine 1.11 1.377525 -0.2675252 4-methylpyridine 1.22 1.314656 -0.094656 N-methylpyrrole 1.21 0.9926444 0.2173557 N-methyl pyrrolidinone -0.38 0.07390965 -0.4539096 Methyl Red 3.83 4.261746 -0.4317458 2-methylresoricinol 1.58 1.385716 0.1942838 methyl salicylate 2.55 1.841612 0.7083874 methyl stearate 8.35 8.456951 -0.1069503 alpha-methylstyrene 3.48 3.177141 0.3028593 methyl sulfide 0.977 1.151487 -0.1744874 N-methyltaurine -2.9 -2.729067 -0.1709334 methyl tert-butyl ether 0.94 1.088315 -0.1483148 17-methyltestosterone 3.36 3.993124 -0.6331236 4-methyl-5-thiazoleethanol 1.11 0.6613498 0.4486502 methyl thiocyanate 0.73 0.7954074 -0.06540741 methyltriacetoxysilane 0.25 0.5184388 -0.2684388 methyltrichlorosilane 2.01 2.059978 -0.04997841 methyltrimethoxysilane -0.67 0.388549 -1.058549 3-methyl-4-(2,6,6-trimethyl-4.315 3.859107 0.455893 2-methyl-4-(2,2,3-trimethyl-4.65 4.651392 -0.001391603 methyl D-tyrosinate 0.29 0.387253 -0.09725302 methyprylon 0.78 0.8953999 -0.1153999 methysergide 1.55 1.581142 -0.0311419 metipranolol 2.66 2.780534 -0.1205341 metiram 0.3 0.6115212 -0.3115212 metobenzuron 4.19 3.54085 0.6491501 metobromuron 2.41 1.975852 0.4341481 metochalcone 3.9 3.892017 0.007982976 metoclopramide 2.62 2.049604 0.5703955 metofoline 4.86 4.828005 0.03199545 metolachlor 3.45 3.29891 0.1510901 metolazone 1.84 2.129823 -0.2898228 metolcarb 1.3 1.515989 -0.2159887 metominostrobin 2.32 2.122149 0.1978509 metopimazine 2.87 3.139702 -0.2697026 metoprolol 1.88 1.639629 0.2403715 metosulam 3.08 3.710225 -0.6302246 metoxuron 1.57 2.021132 -0.4511314 metribuzin 1.6 1.415269 0.1847315 metronidazole -0.02 -0.006098375 -0.01390162 metsulfuron-methyl 2.2 0.8717394 1.328261 metyrapone 1.88 2.070022 -0.1900223 mevastatin 3.95 3.934489 0.01551069 mevinphos 0.13 0.1503976 -0.02039761 mexacarbate 2.56 2.316313 0.2436868 mezlocillin 2.41 2.41 -4.18332E-13 MGK Repellent 11 1.51 1.537614 -0.02761447 mibolerone 3.19 3.672011 -0.4820106 miconazole 6.25 6.422751 -0.1727512 midazolam 4.33 3.600769 0.7292309 milacemide 0.754 0.2364867 0.5175133 milbemectin A3 5.3 5.036047 0.2639535 mimosine -2.5 -2.96678 0.4667803 minaline 0.85 0.586105 0.263895 minaprine 2.03 1.967563 0.06243708 minocycline 0.05 0.3251319 -0.2751319 minoxidil 1.24 1.24 -4.889422E-13 mirex 6.89 6.886858 0.00314216 misoprostol 4.96 4.323767 0.6362335 mitolactol -0.29 0.08705096 -0.3770509 mitomycin C -0.4 -0.2744071 -0.1255929 mitotane 5.87 6.259216 -0.3892164 mitoxantrone 0.45 0.2245442 0.2254558 molinate 3.2 3.031647 0.168353 molindone 2.31 1.929614 0.380386 monalide 3.83 4.30217 -0.47217 monensin 5.43 5.766469 -0.3364687 monisouron 1.3 1.377497 -0.07749753 monocrotophos -0.2 -0.4447878 0.2447878 monolinuron 2.2 1.443111 0.7568889 monosodium glutamate -7.06 -7.06 -7.993606E-14 monuron 1.95 2.024865 -0.07486463 moperone 4.1 4.172479 -0.07247921 mopidamol 0.19 0.4413412 -0.2513412 moquizone 0.38 0.6839594 -0.3039594 moracizine 2.98 2.961816 0.01818422 morantel 3.69 3.447979 0.2420214 morazone 2.85 2.331429 0.518571 morclofone 2.61 3.091037 -0.4810373 morin 1.54 1.96336 -0.4233596 moroxydine -3.03 -2.372796 -0.6572044 morphazinamide -1.24 -0.6575759 -0.5824241 morpheridine 2.32 2.105305 0.2146945 morphine 0.89 1.018159 -0.1281593 morpholine -0.86 -0.9021918 0.04219178 7-morpholinomethyltheophylli-1.02 -1.198613 0.1786126 morquizone 0.38 0.6839594 -0.3039594 moxalactam -0.58 -0.3610913 -0.2189087 moxastine 3.56 3.51254 0.04746027 moxaverine 5.08 5.552553 -0.4725529 moxestrol 3.01 3.303665 -0.293665 moxisylyte 3.17 3.676947 -0.5069467 MPTP 2.71 2.451925 0.2580753 MSMA -3.1 -3.334678 0.2346779 mucochloric acid 1.37 1.06016 0.3098397 muconic acid -0.2 0.09467305 -0.2946731 muguet butanal 4.1 3.373811 0.7261884 muramic acid -3.1 -3.351019 0.2510188 murexide -3.97 -2.613001 -1.356999 muscalure 11.42 11.5467 -0.1267045 muscarine -3.53 -3.787416 0.2574166 muscazone -4.14 -3.305424 -0.8345758 muscimol -2.39 -2.210752 -0.1792486 muscone 6.33 6.032445 0.2975548 musk lactone 3.5 4.217857 -0.717857 mustard gas 2.41 2.727197 -0.3171966 Myacide SP 2.36 2.438525 -0.07852484 mycenyl acetate 3.36 2.861433 0.498567 myclobutanil 2.94 3.040167 -0.1001673 mycobacidin 1.07 0.7954113 0.2745888 mycophenolic acid 4.22 4.22 -7.451817E-13 myrac aldehyde 4.4 4.479133 -0.07913247 myraldyl acetate 5.18 4.823764 0.356236 myrcene 4.17 4.009711 0.1602893 myrecetin 1.42 1.101639 0.3183608 myricetin 1.42 1.101639 0.3183608 myristic acid 6.11 5.856693 0.2533072 myristicin 3.53 3.519579 0.01042054 myristyl alcohol 6.03 5.898438 0.131562 myrtecaine 4.67 4.678866 -0.008865967 NAA 2.24 2.625473 -0.3854724 nabam -4.24 -4.539612 0.2996126 nabumetone 3.08 3.16622 -0.08622014 NAD -3.68 -3.828892 0.1488922 nadolol 0.81 0.6231146 0.1868854 NADP -3.73 -3.581108 -0.1488922 nafcillin sodium -1.07 -1.152792 0.08279243 nafronyl 5.37 6.020669 -0.6506692 naftifine 5.4 5.285573 0.1144269 naled 2 1.891431 0.1085693 nalidixic acid 1.59 1.457043 0.132957 naloxone 2.09 1.735519 0.3544806 naltrexone 1.92 2.297276 -0.3772759 nandrolone 2.62 2.922316 -0.3023162 naphazoline 3.52 3.146939 0.3730608 naphthalene 3.335 3.111074 0.2239256 naphthaleneacetamide 1.72 1.840717 -0.120717 1-naphthaleneacetic acid 2.24 2.625473 -0.3854724 2-naphthaleneacetic acid 2.81 2.644865 0.1651351 naphthalic anhydride 1.754 1.678708 0.07529158 1-naphthol 2.84 2.871086 -0.03108621 2-naphthol 2.7 2.703024 -0.003023939 2-naphthoxyacetic acid 2.53 2.236397 0.2936026 1-naphthylamine 2.25 2.675266 -0.4252663 2-naphthylamine 2.28 2.349022 -0.06902159 beta-naphthyl methyl ether 3.47 3.196516 0.2734845 naproanilide 3.91 4.498341 -0.5883409 napropamide 3.36 3.158135 0.2018646 naproxen 3.425 2.895476 0.5295244 naptalam 3.41 4.183878 -0.7738779 naphthoquinone 1.71 1.704906 0.005094309 1-napthyl salicylate 4.78 4.928736 -0.1487355 2-napthyl salicylate 5 5.037708 -0.03770826 narceine 1.97 1.376866 0.593134 narcobarbital 2.11 1.90335 0.2066503 naringenin 2.52 2.596028 -0.07602764 natamycin 1.1 1.014289 0.08571049 Natural Brown 1 1.18 1.659735 -0.4797351 nealbarbital 2.06 2.377024 -0.3170244 neburon 4.31 4.028701 0.2812984 neopentyl alcohol 1.36 1.088315 0.2716852 nepetalactone 1.81 2.229846 -0.4198466 nerol 3.47 2.858079 0.6119207 nerolidol 5.68 5.488704 0.1912961 neryl acetate 3.67 4.285435 -0.6154349 nevirapine 1.92 1.921393 -0.001393013 nialamide 0.87 -0.2397864 1.109787 nicametate 1.32 1.600977 -0.2809769 nicarbazin 3.76 3.063713 0.696287 nicardipine 3.82 3.350844 0.469156 niclosamide 4.56 4.082624 0.4773754 nicosulfuron 0.01 0.2313535 -0.2213535 nicotinamide -0.37 -0.3052763 -0.06472366 nicotine 1.17 0.8147578 0.3552422 nicotinic acid [niacin] 0.36 0.5885815 -0.2285815 nidroxyzone -0.54 -0.7466342 0.2066342 nifedipine 2.2 2.646576 -0.4465758 nifenazone -0.505 -0.505 -2.080669E-12 nifuradene 0.24 -0.2159712 0.4559712 nifuraldezone -1.22 -0.4007396 -0.8192604 nifuratel 1.53 1.057176 0.4728237 nifurfoline -1.14 -0.5191035 -0.6208965 nifuroxazide 1.49 1.308717 0.1812825 nifuroxime 0.3 0.3 5.624001E-12 nifurpirinol 1.37 1.74037 -0.3703698 nifurtoinol -1.42 -1.037957 -0.3820431 nifurzide 2.37 2.523046 -0.1530461 nihydrazone 0.07 0.3840302 -0.3140302 nikethamide 0.33 0.6926804 -0.3626803 nimetazepam 2.16 2.448353 -0.2883527 nimodipine 3.05 3.278642 -0.2286416 nimorazole 0.07 0.5476912 -0.4776912 nimustine 0.39 0.6009194 -0.2109194 nipecotic acid -2.89 -0.382217 -2.507783 niridazole 0.95 0.4596096 0.4903904 nithiazide 1.23 0.7578795 0.4721206 nitracrine 2.95 2.861839 0.08816091 nitralin 2.92 3.801925 -0.8819252 nitrapyrin 3.41 3.716575 -0.3065752 nitrazepam 2.25 2.454501 -0.2045006 nitrefazole 2.01 2.164299 -0.154299 nitrendipine 2.88 3.741035 -0.8610351 nitric acid -0.21 -0.21 9.742207E-15 2-nitroaniline 1.85 1.996228 -0.1462281 3-nitroaniline 1.37 0.9759061 0.3940939 4-nitroaniline 1.39 0.9759061 0.4140939 nitrobenzene 1.85 1.827381 0.02261938 3-nitrobenzoic acid 1.83 1.568887 0.2611129 4-nitrobenzoic acid 1.89 1.568887 0.3211128 2-nitrobenzonitrile 1.02 1.344725 -0.3247254 1-nitrobutane 1.47 1.98354 -0.5135402 2-nitrobutane 1.2 1.2 2.926548E-13 1-nitro-1-butene 1.07 1.307647 -0.2376471 nitroethane 0.18 -0.8376137 1.017614 nitrofen 5.53 4.670471 0.8595291 nitrofurantoin -0.47 -0.7615029 0.291503 nitrofurazone 0.23 -0.3148941 0.5448942 nitrogen 0.67 0.67 2.087219E-14 nitroglycerine 1.62 1.66498 -0.0449798 nitroguanidine -0.89 -0.89 -1.413314E-13 nitromersol 1.14 1.518993 -0.3789933 nitromethane -0.35 -1.103382 0.7533823 nitromide 0.83 0.7666531 0.06334695 1-nitropentane 2.01 2.47015 -0.4601502 2-nitrophenol 1.79 1.670965 0.1190352 3-nitrophenol 2 1.432965 0.5670351 4-nitrophenol 1.91 1.432965 0.477035 2-nitro-p-phenylenediamine 0.53 -0.08913547 0.6191354 1-nitropropane 0.87 0.87 2.848832E-13 2-nitropropane 0.55 -0.5710052 1.121005 5'-nitro-2'-propoxyacetanild1.6 2.057481 -0.4574812 4-nitro-1-propoxysulfinylmet0.93 0.93 -1.056488E-12 4-nitro-1-propoxy-3-sulfonyl0.97 1.046688 -0.0766879 4-nitro-1-propoxy-3-sulfonyl1.1 0.6104073 0.4895928 4-nitro-1-propoxythiomethylb3.24 3.157403 0.08259656 1-nitrosopyrrolidine -0.19 -0.5916342 0.4016342 trans-beta-nitrostyrene 2.2 1.962353 0.2376471 nitrothal isopropyl 3.32 3.107077 0.2129228 2-nitrotoluene 2.3 2.27502 0.02497969 nitrous oxide 0.35 0.35 -3.663736E-15 nitroxoline 1.99 1.584387 0.4056129 nizatidine -0.43 -0.04955502 -0.380445 NMT 2.79 3.570273 -0.7802734 nomifensine 2.38 3.001962 -0.6219622 nonacosane 14.6 14.89319 -0.293188 2-trans-6-cis-nonadienal 2.2 2.743123 -0.543123 nonanal 3.27 3.452986 -0.1829855 n-nonane 4.76 4.770198 -0.01019832 1-nonanol 3.67 3.399186 0.2708136 nonoxynol-9 3.29 3.651346 -0.3613463 nonylphenol 5.22 5.084805 0.1351942 2-nonylphenol 5.76 6.100604 -0.3406038 4-nonylphenol 5.76 5.932542 -0.1725416 2-(4-nonylphenoxy)ethanol 5.87 5.352589 0.5174112 norbornane 3.78 2.828968 0.951032 norcamphor 1.72 1.082736 0.6372637 norcarane 3.41 2.892653 0.5173469 nordefrin -1.43 -0.9221588 -0.5078411 norepinephrine -1.24 -1.296252 0.05625157 norethandrolone 3.76 3.423345 0.3366547 norethindrone acetate 3.99 3.136526 0.8534742 norethisterone 2.97 2.980762 -0.01076169 norethynodrel 3.51 3.091854 0.4181463 norfloxacin -1.03 -0.5454842 -0.4845157 norflurazon 2.45 2.198607 0.2513933 norgestimate 4.98 4.904759 0.07524125 norgestrel 3.48 3.917155 -0.4371544 norgestrienone 2.59 3.144757 -0.554757 noribogaine 3.6 3.330292 0.2697079 L-norleucine -1.53 -1.390637 -0.139363 norlevorphanol 3.2 2.941244 0.258756 normetanephrine -1.05 -0.609735 -0.440265 normethadone 3.75 3.769455 -0.01945526 normorphine 0.12 0.8964454 -0.7764454 norpipanone 5.11 5.160391 -0.05039066 nortriptyline 4.74 4.142508 0.5974919 noruron 2.68 2.532508 0.1474922 L-norvaline -2.11 -1.878087 -0.2319131 noscapine 1.97 1.867278 0.1027218 novaluron 5.27 5.753727 -0.483727 novobiocin 3.26 3.35465 -0.09465017 noxiptilin 4.29 4.365637 -0.07563712 n-pentyl 4-aminobenzoate 3.539 3.415309 0.1236909 nuarimol 3.18 3.081028 0.09897202 nystatin 0.5 0.92954 -0.42954 obidoxime chloride -1.99 -1.99 -1.810996E-12 ochratoxin A 4.74 4.019899 0.7201003 beta-ocimene 4.19 4.849745 -0.659745 octabenzone 6.9 6.663441 0.2365589 octachloro-dibenzo-p-dioxin 8.2 7.679277 0.5207224 octachlorodipropyl ether 5.1 4.743538 0.3564617 octachloronaphthalene 6.02 6.880693 -0.8606935 n-octacosanol 12.63 13.00805 -0.3780478 octadecane 9.18 9.28397 -0.1039694 1,3-octadiene 3.98 3.693844 0.286156 octafluorocyclobutane 2.29 3.005396 -0.7153957 octahydrocoumarin 2.52 1.822534 0.6974662 1,2,3,4,5,6,7,8-octahydro-8,4.35 4.425153 -0.07515357 octahydro-4,7-methano-1H-ind3.01 3.254054 -0.2440539 octahydro-4,7-methano-1H-ind3.4 3.196427 0.203573 octamethylcyclotetrasiloxane5.1 5.007165 0.09283461 octanal 2.78 2.956495 -0.1764947 n-octane 5.18 4.272868 0.907132 octanoic acid 3.05 2.86515 0.1848502 1-octanol 3.07 2.901856 0.1681442 2-octanol 2.9 2.83364 0.06635982 3-octanol 2.73 2.753005 -0.02300494 4-octanol 2.68 2.930742 -0.2507423 2-octanone 2.37 2.365842 0.004158081 3-octanone 2.499 2.761574 -0.2625742 4-octanone 2.22 2.811586 -0.591586 2-octenal 2.57 2.527761 0.04223954 1-octene 4.5 3.993353 0.5066473 octopamine -0.9 -0.8013496 -0.0986504 octoxynol-1 4.61 4.423237 0.1867631 octoxynol-10 1.67 1.875131 -0.205131 octoxynol-2 4.53 4.230626 0.2993748 octoxynol-3 4.17 4.015386 0.1546141 octoxynol-5 3.46 3.517024 -0.05702364 octoxynol-7 2.74 2.92815 -0.18815 octyl acetate 3.81 3.851048 -0.0410484 n-octylamine 3.09 2.77769 0.31231 octyl 4-aminobenzoate 5.133 4.981342 0.1516576 N-octyl bicycloheptene dicar3.7 3.510256 0.1897436 n-octyl isothiazalone 2.45 2.45 8.231194E-12 octyl methoxycinnamate 5.8 5.815332 -0.01533168 octyl nitrate 4.28 3.935019 0.3449808 octyl phenyl ether 5.51 5.247771 0.2622292 1-octyne 3.5 3.282223 0.2177765 2-octyne 3.55 3.566447 -0.01644674 3-octyne 3.55 3.348125 0.201875 4-octyne 3.55 3.456851 0.0931488 oenanthotoxin 4.55 5.087035 -0.5370343 ofloxacin -0.39 0.1249524 -0.5149524 ofurace 1.39 1.996419 -0.606419 Oil Yellow DE 5.27 5.061693 0.2083066 oleamide 6.88 6.777217 0.1027834 oleamide betaine 2.974 3.200876 -0.2268756 oleamide DEA 6.61 6.425235 0.1847656 oleamide MEA 6.41 6.367603 0.04239699 oleamide MIPA 6.71 6.798595 -0.08859558 oleamidopropyl dimethylamine7.3 7.402566 -0.1025656 oleamine 7.78 7.453046 0.3269538 oleandomycin 1.69 1.801107 -0.1111073 oleandrin 2.53 2.459771 0.07022923 oleic acid 7.73 7.355711 0.3742897 oleth-2 7.6 7.172759 0.4272408 oleuropein -0.08 -0.3679725 0.2879725 oleyl alcohol 7.5 7.642845 -0.1428453 omeprazole 2.173 2.264979 -0.09197933 omethoate -0.74 -0.9166141 0.176614 omphalotin 4.5 4.67342 -0.1734203 opipramol 3.41 3.324321 0.08567906 Orange I -0.14 1.744525 -1.884525 Orange II 2.35 1.744525 0.6054748 orbencarb 3.43 3.667073 -0.2370726 ornidazole 0.6 1.056554 -0.4565542 ornithine -4.22 -4.049348 -0.1706521 orphenadrine 3.77 3.682231 0.08776922 2(1)-orris butanal 5.5 5.579201 -0.07920069 oryzalin 3.73 3.0304 0.6996005 osalmid 2.47 2.472895 -0.002894979 osthol 3.95 3.455224 0.4947757 ostramone 6.54 6.596676 -0.05667593 ouabain -2 -1.960875 -0.03912483 oxabetrinil 2.76 2.031862 0.7281381 oxabolone 2.55 2.648909 -0.09890924 oxacillin 2.38 2.142621 0.2373795 oxacycloheptadecan-2-one 6.01 5.791385 0.2186153 oxadiargyl 3.95 3.733042 0.2169577 oxadiazon 4.8 4.411118 0.3888822 oxadixyl 0.8 0.8768397 -0.07683969 oxalacetic acid -1.602 -1.477899 -0.1241011 oxalic acid -1.74 -1.279675 -0.4603254 oxamic acid -1.58 -1.291248 -0.2887523 oxamide -1.96 -1.28825 -0.6717497 oxamyl -0.48 -0.2134256 -0.2665744 oxandrolone 2.58 3.336696 -0.7566964 oxapropanium iodide -3.03 -2.850845 -0.1791548 oxaprozin 4.19 4.189105 0.0008952829 oxasulfuron 1.1 0.5077761 0.5922239 oxaziclomefone 5.15 4.573409 0.5765911 oxazole 0.12 0.3070516 -0.1870516 1,3-oxazolidine-2,4-dione -0.89 -1.394285 0.5042853 oxcarbazepine 1.11 2.24954 -1.13954 oxepane 1.92 1.677973 0.2420271 oxetane -0.14 0.420072 -0.5600719 oxetorone 4.54 4.776578 -0.2365786 oxibendazole 2.62 2.414644 0.2053561 oxindole 1.16 1.155415 0.004584588 oxirane -0.3 0.0337805 -0.3337805 oxitriptan -1.7 -1.400975 -0.2990249 oxolinic acid 0.94 1.036697 -0.09669742 oxotremorine 0.73 1.04916 -0.3191596 oxphenarsine hydrochloride -2.64 -2.64 -3.423928E-13 oxybenzone 3.79 3.238583 0.5514173 2,2-oxybis-ethanol dibenzoat3.04 3.25251 -0.2125102 oxybutynin chloride 1.89 1.89 2.237321E-12 oxycarboxin 0.74 0.7455598 -0.005559755 oxycodone 0.66 0.6527182 0.007281849 oxydemeton methyl -0.74 -0.5722482 -0.1677518 4,4'-oxydi-2-butanol 0.34 0.2173853 0.1226147 oxydisulfoton 1.73 2.048245 -0.3182454 oxyfluorfen 4.47 4.621649 -0.1516493 oxygen 0.65 0.65 -2.475797E-14 oxymesterone 4.16 3.676132 0.4838673 oxymetazoline 3.4 3.232373 0.1676272 oxymetholone 3.61 3.411084 0.1989161 oxymorphone 0.83 0.6171846 0.2128154 oxytetracycline -0.9 -1.176604 0.2766036 oxythioquinox 3.78 3.611228 0.1687725 oxytocin -4.26 -4.229434 -0.03056684 paclobutrazol 3.2 3.018034 0.1819661 pactamycin 3.16 3.472604 -0.312604 palmitamide MEA 5.21 5.791015 -0.5810147 palmitamine 6.73 6.727682 0.002318239 palmitic acid 7.17 6.860593 0.309407 palmitoleic acid 6.75 6.350131 0.3998695 pamaquine 4.73 4.386204 0.3437958 pamidronic acid -3.4 -4.253571 0.853571 panthenol -0.92 -0.5522592 -0.3677408 pantothenic acid -1.416 -0.7294387 -0.6865613 papaverine 2.95 3.851835 -0.9018351 paraldehyde 0.67 0.2847326 0.3852674 paramethadione 1.08 0.1843885 0.8956115 paramethasone 1.68 1.96502 -0.2850199 paraoxon 1.98 1.873742 0.1062582 paraquat -4.22 -4.36677 0.1467698 parasorbic acid 0.39 0.7592596 -0.3692597 parathion 3.83 3.666261 0.1637391 parbendazole 3.57 3.422322 0.1476782 parethoxycaine 3.08 3.062814 0.01718573 pargyline 1.96 2.20211 -0.2421094 paroxetine 3.95 3.711992 0.2380082 parsalmide 2.05 2.138874 -0.08887431 parvaquone 3.59 3.711059 -0.1210586 patchouli alcohol 3.98 4.878953 -0.8989534 pazufloxacin 0.09 0.2916296 -0.2016296 PCNB 5.4 4.843995 0.5560048 peach cyclopentanone 5.3 5.160833 0.1391669 peach pivalate 3.9 4.57645 -0.6764503 pebulate 3.84 3.947461 -0.1074608 pecilocin 2.65 2.579714 0.07028651 pefurazoate 3 2.545374 0.4546258 PEG-6 -2.57 -2.489868 -0.08013199 PEG-2 laurate 4.51 4.377038 0.1329625 PEG-2 oleate 7.18 7.108754 0.07124636 PEG-2 stearate 7.7 7.350424 0.3495761 PEG-4 stearate 6.43 6.80282 -0.3728201 PEG-8 stearate 5.55 5.436079 0.1139217 pelargonic acid 3.42 3.361641 0.05835947 pelargonidin 2.68 2.617454 0.06254616 pelletierine 0.54 0.5151456 0.02485444 pempidine 2.69 3.446453 -0.7564528 penamecillin 0.62 1.273083 -0.6530826 penbutolol 4.15 3.812329 0.3376715 pencycuron 4.68 4.097454 0.5825464 pendimethalin 5.18 4.935556 0.2444438 d-penicillamine -1.78 -1.931204 0.1512036 penicillic acid 1.3 0.5921296 0.7078703 penicillin G benethamine 2.92 2.776308 0.1436918 penicillin G potassium -3.01 -2.931881 -0.07811876 pentacene 7.11 6.665794 0.4442056 pentachlorobenzene 5.17 5.140385 0.0296148 pentachlorobenzoic acid 4 4.205252 -0.2052516 pentachloroethane 3.22 3.482529 -0.2625291 pentachlorophenol 5.07 4.531362 0.538638 pentadecalactone 5.18 5.229565 -0.04956545 pentadecane 7.13 7.771821 -0.6418202 1,3-pentadiene 2.38 1.975807 0.4041931 pentaerythritol tetranitrate2.38 2.166117 0.213883 2,4,6,8,10-pentamethylcyclop2.97 2.769085 0.2009149 3,4,5,6,6-pentamethylheptan-4.32 3.752193 0.5678073 (E)-3,4,5,6,6-pentamethylhep3.735 4.018904 -0.2839037 (Z)-3,4,5,6,6-pentamethylhep3.735 4.018904 -0.2839037 pentamidine 2.79 3.107891 -0.3178908 5-pentanamido benzoate 1.39 1.818213 -0.4282133 1,5-pentanediol 0.27 0.04389086 0.2261091 n-pentane 3.39 2.785915 0.604085 3-pentanethiol 2.67 2.802153 -0.1321527 pentanochlor (solan) 4.31 4.602196 -0.2921957 pentanoic acid 1.39 1.380717 0.009283329 1-pentanol 1.51 1.414903 0.09509703 2-pentanol 1.19 1.346687 -0.1566874 3-pentanol 1.21 1.088315 0.1216853 2-pentanone 0.91 0.8814087 0.02859136 3-pentanone 0.99 1.227129 -0.2371294 pentasodium pentetate -16.25 -16.54819 0.2981921 pentazocine 4.64 4.928623 -0.2886232 1-pentene 2.9 2.508919 0.3910806 2-pentene 2.89 2.271183 0.6188171 pentifylline 2.61 1.966503 0.643497 pentobarbital 2.1 1.934494 0.1655064 pentostatin -2.54 -2.055727 -0.4842728 pentoxazone 4.26 3.41469 0.8453102 pentoxifylline 0.29 0.1064401 0.1835599 pentyl butyrate 3.32 3.480197 -0.1601973 pentylenetetrazole 0.14 0.2125457 -0.07254571 pentyl propanoate 2.83 2.936943 -0.1069432 1-pentyne 1.98 1.80031 0.17969 pent-2-yne 2.08 1.975807 0.1041929 perazine 4 4.23678 -0.2367803 perflubutane 4.09 4.624873 -0.5348726 perfluidone 4.24 3.30196 0.9380397 perfluoroheptane 6.99 6.526042 0.4639581 perfluorohexane 6.02 5.892319 0.1276813 perfluorooctanoic acid 4.81 4.841109 -0.03110902 pergolide 4.02 4.031476 -0.01147619 pericyazine 3.52 3.907647 -0.3876472 perilla ketone 2.76 2.777339 -0.01733893 perimetazine 4.88 4.48933 0.3906698 perlapine 2.92 3.384706 -0.4647057 permethrin 6.5 7.002289 -0.502289 perphenazine 4.2 4.045241 0.1547585 phalloidin -5.58 -5.522604 -0.05739591 phanquinone 1.18 1.532183 -0.352183 alpha-phellandrene 4.62 4.451416 0.1685838 beta-phellandrene 4.7 4.073912 0.6260882 phenacemide 0.87 0.3515964 0.5184036 phenacetin 1.603 1.397492 0.2055081 phenalene 4.43 4.172767 0.2572332 phenallymal 1.69 1.44947 0.2405303 phenamiphos 3.23 2.86441 0.3655896 phenampromide 2.89 3.110926 -0.2209259 phenanthrene 4.523 4.275749 0.2472509 phenazocine 5.2 5.302244 -0.1022437 phencapton 5.84 5.890989 -0.05098902 phencyclidine 4.69 5.200504 -0.5105041 phendimetrazine 1.7 1.990689 -0.2906891 phenelzine 1.1 1.396415 -0.2964149 phenesterine 13.12 12.83408 0.2859209 phenethicillin potassium -2.57 -2.240656 -0.329344 phenethyl acetate 2.3 2.152009 0.1479913 phenethyl alcohol 1.36 1.494145 -0.1341445 phenethylamine 1.41 1.368299 0.04170103 phenethyl phenylacetate 4.28 3.977646 0.3023544 pheneturide 1.61 1.586956 0.02304427 phenformin -0.83 -0.08872843 -0.7412716 phenindione 2.9 2.983467 -0.08346678 phenisopham 4.87 4.538769 0.3312309 phenmedipham 3.59 3.468563 0.1214368 phenmetrazine 1.49 1.264689 0.2253107 phenobarbital 1.47 1.331506 0.1384945 phenobenzuron 2.96 2.745143 0.214857 phenocoll 0.6 0.4962734 0.1037266 phenoctide 5.25 5.274116 -0.02411541 phenol 1.46 1.519797 -0.05979704 phenolphthalein 2.41 3.712787 -1.302787 phenol red 3.02 3.376235 -0.3562347 phenomorphan 5.38 5.560595 -0.1805944 phenoperidine 4.04 3.844743 0.1952568 phenopyrazone 1.64 1.643774 -0.003773598 phenothiazine 4.15 3.409699 0.7403007 phenothiol 4.05 4.069441 -0.01944072 d-phenothrin 7.54 7.351594 0.1884057 phenoxyethanol 1.16 1.042643 0.1173566 phenprobamate 1.96 2.107216 -0.1472158 phenprocoumon 3.62 3.947071 -0.3270708 phensuximide 0.99 0.9087922 0.08120783 phentermine 1.9 2.376817 -0.4768175 phenthoate 3.69 3.803437 -0.1134367 phentolamine 3.36 3.627628 -0.2676282 phenylacetaldehyde 1.78 1.552143 0.227857 phenyl acetate 1.49 1.763213 -0.2732125 phenylacetic acid 1.41 1.460798 -0.05079812 phenylacetone 1.44 1.454621 -0.01462132 phenyl acetylsalicylate 2.88 3.190843 -0.3108431 D-phenylalanine -1.38 -1.332639 -0.04736086 L-phenylalanine -1.38 -1.332639 -0.04736086 phenyl aminosalicylate 3.15 3.072695 0.07730543 phenylboronic acid 1.58 0.7020122 0.8779878 phenylbutazone 3.16 3.682348 -0.5223481 1-methoxy-3-phenylpropane 2.7 3.063379 -0.3633793 m-phenylenebis(methylamine) 0.18 0.1195652 0.06043484 p-phenylenediamine -0.3 -0.3387384 0.03873844 phenylephrine -0.31 -0.09470703 -0.215293 phenylethyl isopropyl ether 3 2.834652 0.1653481 N-phenylglycine 0.62 0.6342736 -0.01427362 5-phenyl-1H-pyrazole 2.225 1.872329 0.3526707 phenylmercuric acetate 0.71 0.4712154 0.2387846 phenylmethylbarbituric acid 0.91 0.7733917 0.1366084 phenyl methylcarbamate 1.24 0.99365 0.24635 5-phenylpentanol 2.85 2.978578 -0.1285777 5-phenylpentan-2-one 2.42 2.443403 -0.02340351 o-phenylphenol 3.09 3.359387 -0.2693872 3-phenylpropanol 1.88 1.988116 -0.1081157 phenylpropanolamine 0.67 -0.03284113 0.7028412 3-phenylpropionitrile 1.72 1.746568 -0.02656807 3-Phenylpropyl acetate 2.32 2.532109 -0.2121089 phenylpropyl ether 3.18 2.781559 0.398441 2-phenylpyrazole 2.12 1.679084 0.4409163 3-phenylpyridazine 1.14 1.868808 -0.7288083 2-phenylpyridine 2.63 2.722862 -0.0928623 3-phenylpyridine 2.57 2.476115 0.09388456 phenyl salicylate 3.82 3.726719 0.09328081 phenylsilane 2.67 2.782661 -0.1126606 phenyl sulfide 4.45 3.906053 0.5439468 methylsulfinylbenzene 0.55 0.3356275 0.2143725 phenyramidol 1.74 1.539122 0.2008778 phenytoin 2.47 2.024822 0.4451778 phloretin 3.51 2.82983 0.6801698 phlorizin 0.72 0.2052841 0.5147159 phorate 3.925 3.309433 0.6155673 phorbol 0.42 0.638508 -0.218508 phosalone 4.1 4.256157 -0.1561568 phosdiphen 6 5.662556 0.3374436 phosgene 1.47 1.177828 0.2921716 phosmet 2.78 2.683503 0.09649672 phosphamidon 0.79 0.6985883 0.09141172 phosphoenolpyruvate -1.23 -1.142306 -0.087694 2-phosphoglycerate -2.49 -2.640533 0.1505329 3-phosphoglycerate -1.88 -2.179691 0.2996908 3-phosphoglyceroyl phosphate-3.58 -3.59021 0.01021062 phosphonoacetic acid -0.64 -1.681709 1.041709 phosphoric acid -1.436 -1.75986 0.3238598 O-phosphoserine -2.49 -2.422197 -0.06780287 phoxim 2.96 3.596634 -0.6366339 phthalic acid 0.73 1.350812 -0.6208116 phthalide 0.8 1.215795 -0.415795 phthalylsulfacetamide 1.26 1.102299 0.1577012 phthalylsulfathiazole 1.539 2.083808 -0.5448085 physodic acid 5.9 6.51394 -0.6139403 phytol 8.32 8.32 4.430234E-12 picene 7.11 6.607617 0.5023829 picloram 2.36 1.770342 0.5896577 picloxydine 0.63 1.244654 -0.6146543 picolinic acid 0.72 0.4158968 0.3041033 picric acid 1.33 2.024438 -0.6944376 pilocarpine 0.12 0.1862898 -0.06628986 pimagedine -1.475 -1.878423 0.403423 pimaricin 1.1 0.7925646 0.3074354 piminodine 4.8 5.032381 -0.2323807 pimozide 6.3 6.311494 -0.01149382 pinazepam 2.91 3.029806 -0.119806 pindolol 1.75 1.749896 0.0001043581 pindone 2.12 2.19312 -0.07312051 alpha-pinene 4.83 4.641704 0.1882965 beta-pinene 4.16 4.264199 -0.1041991 pipamazine 4.44 4.425296 0.01470431 pipamperone 2.02 2.051421 -0.03142077 piperacetazine 5.05 4.900106 0.1498941 piperacillin 0.5 0.7246696 -0.2246696 piperalin 4.31 4.851088 -0.5410882 piperidine 0.84 0.7860057 0.05399432 4-piperidinone -0.743 -1.005042 0.2620417 piperidione 0.95 1.063161 -0.1131609 piperine 3.69 3.58995 0.1000499 piperonyl acetone 1.148 1.863437 -0.7154368 piperonyl butoxide 4.75 4.394282 0.3557178 piperonyl cyclonene 5.9 5.562399 0.3376013 piperophos 4.3 4.576737 -0.2767372 piperylone 1.72 1.911885 -0.1918846 pipobroman 0.42 0.3103791 0.1096209 pipotiazine 4.42 4.217729 0.2022711 pipradrol 3.45 3.458479 -0.00847922 piprotal 3.35 3.669199 -0.3191993 piprozolin 2.85 2.441403 0.4085971 piracetam -1.54 -1.450282 -0.08971763 pirimicarb 1.7 2.049783 -0.3497826 pirimiphos ethyl 4.459 4.406172 0.05282806 pirimiphos methyl 4.204 3.575118 0.6288824 piritramide 3.91 4.028711 -0.118711 piroheptine 6.57 6.326484 0.2435162 piroxicam 3.06 2.420975 0.6390253 pizotyline 5.2 4.686479 0.5135208 plasmocid 3.73 2.887947 0.842053 plicamycin 1.29 1.512188 -0.222188 plifenate 4.92 4.681771 0.2382293 plumbagin 2.5 2.353994 0.1460056 podocarpic acid 4.59 4.187954 0.4020455 podophyllotoxin 2.01 1.81023 0.1997703 posaconazole 2.25 2.566875 -0.3168755 potassium oleate 3.92 4.015528 -0.09552798 potassium stearate 4.13 4.28438 -0.1543804 prednisolone 1.62 1.454973 0.1650267 prednisone 1.46 0.783278 0.676722 prednylidene 1.81 1.772204 0.03779569 pregnane 7.56 7.445285 0.1147146 pregnenolone 4.22 4.091619 0.1283809 prenyl acetate 1.65 2.17051 -0.5205098 pretilachlor 4.08 4.713711 -0.6337111 primaquine 2.67 2.381125 0.2888753 primisulfuron methyl 0.2 0.5897686 -0.3897686 Prismantol 3.11 2.699818 0.4101817 probenazole 1.4 1.672383 -0.2723829 procaine 1.92 1.998006 -0.07800563 prochloraz 4.38 4.124341 0.2556588 prochlorperazine 4.88 4.864737 0.01526319 procymidone 3.14 4.025435 -0.885435 prodiamine 4.1 4.122123 -0.02212298 profenofos 3.9 4.645809 -0.7458091 profluralin 5.58 5.052162 0.5278377 progesterone 3.652 3.585027 0.06697271 proheptazine 3.25 3.533406 -0.283406 L-proline -2.54 -0.7152783 -1.824722 prolintane 4.12 4.513185 -0.3931851 promazine 4.55 4.595508 -0.04550815 promecarb 3.19 3.213631 -0.0236309 promethazine 4.81 4.868488 -0.05848768 prometon 2.99 2.149161 0.8408391 prometryn 3.34 3.430628 -0.09062795 promoxolane 1.82 1.511173 0.3088272 pronamide 2.95 3.747277 -0.7972775 propachlor 2.4 2.235409 0.1645913 propamocarb 1.12 1.159101 -0.0391008 propane 2.236 1.146879 1.089121 1,3-propanediol -1.04 -0.9432116 -0.09678838 2,2'-[1,2-Propanediylbis(oxy-1.52 -1.379266 -0.1407344 1,3-propanesultone -0.28 -0.7439826 0.4639826 1-propanethiol 1.81 1.955137 -0.1451376 2-propanethiol 1.68 1.410849 0.269151 propanidid 2.3 2.479744 -0.1797443 propanil 2.29 3.29916 -1.00916 1-propanol 0.25 0.5378559 -0.2878558 2-propanol 0.05 0.5378559 -0.4878559 propaphos 3.1 3.612729 -0.512729 propaquizafop 4.6 4.607412 -0.007411787 propargite 3.725 4.18715 -0.4621502 propargyl alcohol -0.38 -0.2255417 -0.1544583 propazine 2.93 3.675961 -0.7459605 propenal -0.01 0.04430223 -0.05430223 propene 1.77 1.287373 0.4826266 2-(1-propenyl)-p-cymene 5 5.002601 -0.002601119 propham 2.6 2.229384 0.370616 propiconazole 3.4 3.022734 0.3772658 propineb -0.26 -0.26 -5.256906E-14 propionic acid 0.33 0.06932715 0.2606729 propionitrile 0.16 0.7606857 -0.6006857 propiram 2.99 2.777236 0.2127636 propizepine 0.25 0.25 5.991652E-12 propofol 3.79 4.201116 -0.4111158 propoxur 1.52 1.680643 -0.1606431 1-propoxy-2-propanol 0.49 0.6774648 -0.1874648 propranolol 3.48 2.703879 0.7761211 propyl acetate 1.24 1.286956 -0.04695591 n-propylamine 0.48 0.479697 0.0003030356 n-propyl 4-aminobenzoate 2.43 2.375486 0.05451367 n-propylbenzene 3.72 3.359128 0.3608723 propyl benzoate 3.01 2.992612 0.01738793 propylene carbonate -0.41 -0.1810693 -0.2289307 propylene glycol -0.92 -0.07116725 -0.8488328 propylene glycol butyl ether0.98 1.166619 -0.1866189 propylene glycol diacetate 0.82 0.6255938 0.1944062 propylene glycol phenyl ethe1.52 1.465151 0.05484933 R-(+)-propylene oxide 0.03 0.6225129 -0.5925129 S-(-)-propylene oxide 0.03 0.6225129 -0.5925129 propyl formate 0.83 0.7360584 0.09394165 propyl gallate 1.8 1.673644 0.1263562 propylhexedrine 3.5 3.551911 -0.05191132 propylidynetrimethyl trimeth4.39 4.100319 0.2896812 propylparaben 3.04 2.63764 0.4023605 2-propylphenol 2.93 3.119139 -0.1891394 4-propylphenol 3.2 2.951077 0.2489228 1-Propyl-2-pyrrolidinone 0.67 1.18491 -0.5149104 propyne 0.94 1.428708 -0.4887076 prostacyclin 3 3.077171 -0.07717051 prostaglandin E1 2.82 2.847074 -0.02707353 prosulfocarb 3.99 3.843199 0.1468005 prothipendyl 3.14 4.001432 -0.861432 protionamide 2.02 2.692378 -0.6723775 protokylol 1.76 1.074277 0.6857232 prunetin 3.41 3.100631 0.3093687 pulegone 3.08 2.616209 0.4637913 1H-purine -0.37 -0.03977072 -0.3302293 pyraclofos 3.77 3.837394 -0.06739404 pyrene 4.88 4.952122 -0.07212213 pyrethrin I 5.9 5.922522 -0.02252127 pyrethrin II 4.3 4.816075 -0.5160753 pyributicarb 4.5 5.291788 -0.7917883 pyridaben 6.37 5.51693 0.8530697 pyridaphenthion 3.2 3.625601 -0.4256007 pyridate 6.84 6.768198 0.07180181 pyridazine -0.77 0.04824975 -0.8182497 pyridine 0.65 0.847075 -0.197075 pyrifenox 2.51 2.869133 -0.3591332 2-pyrone -0.2 0.1588746 -0.3588746 pyroquilon 1.5 1.825317 -0.3253165 pyrovalerone 4.11 4.330239 -0.2202392 pyrrole 0.75 0.6423246 0.1076754 pyrrole-2-carboxylic acid 0.846 0.586105 0.259895 2-pyrrolidone -0.85 -0.3188788 -0.5311213 1-pyrroline -0.78 0.9188564 -1.698856 2-pyrroline -0.23 0.2996374 -0.5296374 quinalphos 4.438 3.692826 0.7451743 quinclorac 2.97 2.733046 0.2369539 quinconazole 2.79 3.237512 -0.4475119 quinestrol 6.46 6.208207 0.2517935 quinine 3.44 3.155636 0.2843644 quinmerac 0.78 2.605804 -1.825804 quinoline 2.03 2.223381 -0.1933811 quinoxyfen 4.66 5.150342 -0.4903421 quizalofop-ethyl 5.06 4.357979 0.7020212 RA-17 3.9 3.560283 0.3397166 radicinin 0.12 -0.07346571 0.1934657 raffinose -6.76 -6.743644 -0.01635616 raubasine 2.23 2.471658 -0.2416584 resazurin 0.94 1.504724 -0.5647238 rescinnamine 3.85 3.380891 0.4691086 resorcinol 0.8 1.111747 -0.3117466 retene 6.35 6.324696 0.02530376 RH-5849 2.32 2.309937 0.0100626 rhodethanil 3.19 2.846599 0.3434012 riboflavin -1.46 -0.837688 -0.622312 trigonelline -2.53 -2.336146 -0.1938536 rose carboxylate 4.9 4.705062 0.1949377 rosoxacin 2.22 1.834737 0.3852626 rotenone 4.1 4.641367 -0.5413673 roxithromycin 1.7 1.881284 -0.1812842 rutin -2.02 -1.988797 -0.03120278 S-3552 2.2 3.192233 -0.9922329 S-88 2.2 2.711193 -0.5111932 saccharin 0.91 1.232767 -0.3227671 safrole 3.45 3.424708 0.02529221 salicylic acid 2.195 1.818558 0.3764415 salvinorin A 1.82 2.024449 -0.2044493 sancycline -0.67 -0.2243947 -0.4456053 sandal hexanol 5.27 5.01966 0.2503394 sandal pentanol 4.7 5.036063 -0.3360634 sarcosine -2.78 -1.434867 -1.345133 sarin 0.3 0.7332067 -0.4332067 sassafras acetate 3.8 3.579278 0.2207222 L-serine -3.07 -3.076987 0.006986884 sesamin 3.45 3.237075 0.2129254 sethoxydim 1.65 2.033755 -0.3837548 siduron 3.8 3.537686 0.2623143 simazine 2.18 1.817369 0.3626308 simetryn 1.8 2.667124 -0.8671238 beta-sitosterol 9.65 9.267568 0.3824324 SK-3185 3.1 2.352618 0.7473824 sodium acetate -3.72 -3.892288 0.1722876 sodium bicarbonate -0.82 -0.82 -9.103829E-15 sodium cacodylate -2.18 -2.212879 0.03287874 sodium laurate 2.26 1.948067 0.3119327 sodium laureth-2-sulfate 1.87 1.87 -1.588951E-12 sodium methanearsonate -3.1 -3.1 1.278977E-13 sodium thioglycolate -3.78 -3.281104 -0.498896 Solvent Orange 2 4.7 5.505383 -0.8053836 Solvent Red 23 7.63 7.297767 0.332233 sorbic acid 1.33 1.172225 0.1577752 sorbitol -2.2 -3.06624 0.8662403 sotalol 0.24 0.1729232 0.06707677 sparteine 2.73 2.949301 -0.2193004 spironolactone 2.78 2.973433 -0.193433 spiropentane 2.46 1.988065 0.4719353 squalane 12 12.49407 -0.4940697 squalene 10.6 11.04824 -0.4482411 stanolone 3.75 3.264962 0.4850383 stearamide 6.7 7.046909 -0.3469092 stearic acid 8.23 7.867853 0.3621468 stearyl alcohol 7.72 7.912958 -0.1929578 stenbolone 4.03 3.831327 0.1986733 stendomycidin -1.94 -1.752158 -0.1878425 streptolidine -2.74 -3.222664 0.4826638 styrene 2.95 2.678844 0.2711558 sucrose -3.76 -4.555927 0.7959273 sucrose octaacetate -0.42 -0.4507521 0.03075209 Sudan Red G 5.59 5.11928 0.4707201 sulfanilamide -0.72 -0.4414262 -0.2785738 sulfanilic acid -0.512 -0.512 -9.192647E-14 sulfabenzamide 1.186 1.22921 -0.04320982 p-sulfanilylbenzylamine 0.54 0.9673892 -0.4273892 N'-sulfanilylsulfanilamide 0.35 -0.09506671 0.4450667 sulfanitran 2.981 2.53843 0.4425702 sulfaperine 0.34 0.4784508 -0.1384508 sulfapyridine 0.034 0.7381561 -0.704156 sulfaquinoxaline 1.68 1.340614 0.3393855 sulfathiazole 0.05 0.6478186 -0.5978187 sulfentrazone 0.99 1.066906 -0.0769058 sulfisomidine 0.64 0.8159786 -0.1759786 sulfisoxazole 1.01 0.4755364 0.5344636 B-Sulfo-a-aminopropionic aci-6.2 -6.334356 0.1343563 sulfolane -0.77 0.1673931 -0.9373931 sulfometuron-methyl 1.2 2.05601 -0.8560101 sulfur hexafluoride 1.68 1.450683 0.229317 sulindac 3.42 3.693039 -0.2730387 sulprofos 5.48 5.191482 0.2885185 sultopride 1.06 1.359205 -0.2992052 swep 2.8 3.35019 -0.5501902 symclosene 0.11 -0.3044938 0.4144938 synephrine -0.45 -0.09470703 -0.3552929 2,4,5-T 3.2 2.810004 0.389996 tangerinol 5.8 5.345626 0.4543739 L-tartaric acid -1.426 -1.376819 -0.04918054 TCA 1.33 1.362599 -0.03259918 tebuconazole 3.7 3.366902 0.3330978 tebufenozide 4.25 4.739914 -0.4899138 tebufloquin 4.49 4.488424 0.00157597 tebuthiuron 1.79 2.006348 -0.2163483 tefluthrin 5.78 6.374923 -0.594923 2,4-D-tefuryl 2.63 3.543828 -0.9138281 telithromycin 4.52 4.439001 0.0809992 temephos 5.96 5.692853 0.2671468 terbacil 1.3 1.337372 -0.03737195 terbucarb 5.28 5.274693 0.005307321 terbufos 4.519 3.779802 0.7391981 terbumeton 3.04 2.149161 0.8908391 terbutaline 0.9 0.7698399 0.1301601 terbuthylazine 3.04 2.505638 0.5343617 terbutryn 3.49 3.430628 0.05937215 terephthalic acid 2 1.370204 0.629796 cis-terpin 2.32 2.280013 0.03998667 terpineol acetate 3.59 3.235407 0.3545928 alpha-terpineol 2.98 3.112069 -0.1320691 beta-terpineol 3.41 3.277363 0.1326367 terpinolene 4.47 3.946564 0.5234356 2-tert-butylcyclohexyl aceta4.23 4.273087 -0.04308634 4-tert-butylcyclohexyl aceta4.23 4.186913 0.04308634 2-tert-butylphenol 3.31 3.101104 0.2088956 4-tert-butylphenol 3.31 3.40465 -0.09464987 4-tert-pentylcyclohexanone 3.4 3.107327 0.2926726 testolactone 2.09 2.268567 -0.1785672 testosterone 3.19 3.524996 -0.3349956 testosterone propionate 4.77 4.495321 0.2746793 1,2,3,4-tetrachlorobenzene 4.64 4.453036 0.1869642 1,2,3,5-tetrachlorobenzene 4.65 4.618042 0.03195873 1,2,4,5-tetrachlorobenzene 4.6 4.618042 -0.01804146 2,2',5,5'-tetrachlorobipheny6.17 5.944762 0.225238 tetrachloroethylene 3.4 3.103199 0.2968008 tetrachlorvinphos 3.5 3.549534 -0.04953365 tetraconazole 3.53 3.877242 -0.347242 tetradecane 7.2 7.26945 -0.06945051 1-tetradecene 7.08 6.984896 0.0951041 tetradifon 4.3 5.168814 -0.8688139 tetraethylene glycol -2.02 -2.000238 -0.0197615 tetraethylenepentamine -3.16 -2.635225 -0.5247754 tetraethyl orthosilicate 0.04 0.8905224 -0.8505225 1,1,1,2-tetrafluoroethane 1.68 1.594936 0.08506431 tetrahydro-4-methyl-2-propyl2 2.39915 -0.3991496 tetrahydrocitral 3.7 3.562614 0.1373859 tetrahydrofuran 0.46 0.8228678 -0.3628678 tetrahydrofurfuryl methacryl1.8 2.133564 -0.3335643 tetrahydro-3-pentyl-2H-pyran2.55 2.567967 -0.01796709 tetrahydrozoline 3.69 2.932209 0.7577905 tetramethrin 4.73 4.740375 -0.0103745 1-(2,3,8,8-tetramethyl-1,2,35.65 5.495422 0.154578 1-(2,3,8,8-tetramethyl-1,2,35.65 5.487379 0.1626209 2,2,5,5-tetramethylhexane 5.34 5.411034 -0.07103416 2,2,7,7-tetramethyloctane 6.4 6.409895 -0.009895043 4,9,12,12-tetramethyl-5-oxat5.47 5.232967 0.2370324 tetramethylsilane 3.28 2.215618 1.064382 1,1,3,3-tetramethylurea 0.19 -0.0650501 0.2550501 theophylline -0.028 -0.5543731 0.5263731 thiabendazole 2.47 2.297637 0.1723632 thiamine hydrochloride -3.93 -3.93 -2.039702E-12 thianaphthene 3.12 2.874917 0.2450834 thiazafluron 1.82 1.60901 0.2109898 thicyofen 2.54 2.648926 -0.1089263 thidiazuron 1.77 2.008334 -0.2383345 thifensulfuron-methyl 1.56 1.214572 0.3454283 thifluzamide 5.12 5.12 -2.131628E-13 thimerosal -1.88 -1.88 -1.130207E-13 thiobencarb 3.42 3.667073 -0.2470726 thioctic acid 2.16 2.548836 -0.388836 thiocyanic acid 0.429 0.5450869 -0.1160869 thiodiglycol -0.63 -0.4190401 -0.2109599 thiodipropionic acid -0.18 0.5005296 -0.6805296 thioguanine -0.07 -0.2613754 0.1913754 thiolactic acid 0.45 0.3479052 0.1020947 thiometon 2.8 3.105346 -0.3053463 thionazin 1.58 1.888891 -0.3088905 thiopental 2.85 3.172452 -0.3224525 thiophanate 2.223 1.865783 0.3572169 thiophanate methyl 1.16 1.128485 0.03151488 thiophene 1.81 1.52817 0.2818295 thiophenol 2.52 2.268989 0.2510113 thiophosphoryl chloride 1.87 2.565667 -0.6956667 thiopropazate 4.88 4.430113 0.4498869 thiourea -1.08 -0.2321386 -0.8478615 thiram 1.73 1.8563 -0.1263002 thioridazine 5.9 6.304013 -0.404013 L-threonine -2.94 -2.809539 -0.1304616 thymine -0.62 -0.7024575 0.08245749 thymol 3.3 3.492821 -0.1928206 thymoquinone 2.2 2.523464 -0.3234641 thyrotropin-releasing hormon-2.46 -2.714998 0.2549982 tiagabine 5.68 5.896807 -0.2168073 tiapride 0.9 1.283334 -0.3833336 tibolone 3.93 3.40477 0.5252305 timolol 1.83 1.710833 0.1191672 tiocarbazil 4.4 4.148426 0.2515743 tiomesterone 3.67 3.422853 0.2471475 toclofos methyl 4.56 4.77951 -0.2195094 tofenacin 3.84 3.237275 0.6027249 tolazamide 2.69 1.836833 0.8531675 tolbutamide 2.34 2.457711 -0.1177117 tolmetin 2.79 2.47211 0.3178903 tolonium chloride 5.26 4.793992 0.4660087 o-toluamide 1.2 1.157581 0.04241932 toluene 2.73 2.40279 0.3272102 toluene 2,4-diisocyanate 3.47 3.475141 -0.005141339 2,6-toluene diisocyanate 3.47 3.44386 0.02614019 o-toluic acid 2.46 2.092686 0.3673135 p-toluic acid 2.27 2.123968 0.1460319 p-toluidine 1.39 1.661561 -0.2715607 tolyfluanid 3.95 3.710687 0.239313 tralkoxydim 2.11 2.277492 -0.167492 tralomethrin 8.14 7.956513 0.1834871 tramadol 2.4 2.700074 -0.3000743 tramazoline 2.53 2.549228 -0.01922792 treprostinil sodium 4.1 4.1 -5.480061E-12 tretamine -0.56 -0.592925 0.03292501 triacetin -0.24 0.114906 -0.354906 triacontanyl palmitate 23.02 22.3206 0.6993955 triacontyl acetate 15.59 15.3825 0.2074993 triadimefon 3.18 2.914341 0.2656595 triadimenol 3.19 2.354333 0.8356675 triallate 4.6 4.492188 0.1078114 triamcinolone acetonide 2.53 2.459687 0.07031325 triamiphos 0.19 0.5047473 -0.3147473 triamterine 0.98 1.163259 -0.1832592 triapenthenol 2.27 2.970228 -0.7002279 triasulfuron 1.1 1.508149 -0.4081489 triaziflam 2.91 3.422089 -0.5120887 triazolam 2.42 2.800286 -0.3802856 1,2,3-triazole -0.29 -0.7916924 0.5016925 1,2,4-triazole -0.58 -0.7916924 0.2116925 triazophos 3.34 3.364037 -0.02403686 tribehenin 31.64 31.26873 0.3712693 tribenzoin 4.73 4.541821 0.1881796 1,3,5-tribromobenzene 4.51 4.280997 0.2290034 2,4,6-tribromobiphenyl 6.03 5.887442 0.1425583 2,4,6-tribromo-m-cresol 4.73 3.944684 0.7853165 tributoxyethyl phosphate 3.75 3.527602 0.2223979 tributyl citrate 4.68 3.993888 0.6861117 tributyl phosphate 4 4.323763 -0.3237633 tricamba 3.74 3.206421 0.5335788 trichlorfon 0.51 0.3135988 0.1964012 trichloroacetic acid 1.33 1.362599 -0.03259918 2,4,6-trichloroanisole 4.11 3.717281 0.3927188 1,2,3-trichlorobenzene 4.05 3.798156 0.2518445 1,2,4-trichlorobenzene 4.02 3.947031 0.07296844 1,3,5-trichlorobenzene 4.19 4.095907 0.09409264 2,3,6-trichlorobenzoic acid 2.71 3.10907 -0.39907 2,4,5-trichlorobiphenyl 5.74 5.288474 0.4515264 1,1,1-trichloroethane 2.49 2.438051 0.0519487 trichloroethylene 2.42 2.580645 -0.1606453 trichlorofluoromethane 2.53 2.347423 0.1825771 1,1,2-trichlorotriflouroetha3.16 2.981146 0.1788542 trichlorourethane 1.34 1.337421 0.002578874 triclocarban 4.9 4.546563 0.3534371 triclosan 4.76 5.297364 -0.5373638 tricresyl phosphate 5.11 5.840834 -0.7308342 tricyclazole 1.39 2.344636 -0.9546362 tricyclodecenyl acetate 2.7 2.912127 -0.2121275 tricyclodecenyl isobutyrate 3.6 3.931681 -0.3316811 tricyclodecenyl propionate 3.51 3.711464 -0.2014645 tridecane 7.331 6.76792 0.5630797 2-tridecenenitrile 5.5 5.346788 0.1532122 tridemorph 7.03 6.771282 0.2587186 triethanolamine -1 -2.102582 1.102582 triethylaluminium 4.792 4.792 9.690027E-13 triethylamine 1.45 1.287081 0.1629188 triethylborane 1.69 1.905155 -0.2151547 triethyl citrate 0.33 0.5442696 -0.2142695 triethylene glycol -1.98 -1.789366 -0.1906345 triethylene glycol dibenzoat3.28 3.173445 0.1065546 triethylene glycol dimethacr1.88 2.384371 -0.5043713 triethylene glycol dimethyl -0.48 -0.4141718 -0.06582818 triethylene glycol ethyl eth-0.96 -0.7803519 -0.179648 triethylenethiophosphoramide0.53 0.53 -5.706546E-14 triethyl phosphate 0.8 0.9358249 -0.1358248 triethylsilanol 2.62 2.160414 0.4595862 trifenmorph 4.21 4.75568 -0.5456796 trifloxystrobin 4.5 3.696873 0.8031266 triflumizole 4.66 4.330139 0.3298612 trifluoperazine 5.11 4.670427 0.4395729 2,2,2-trifluoroethanol 12.5 12.5 -7.81597E-14 trifluoromethylbenzene 3.01 2.804325 0.2056748 triflupromazine 5.54 5.044979 0.4950213 trifluralin 5.34 4.999699 0.3403013 triisopropanolamine -1.22 -0.8373199 -0.3826801 trilostane 3 2.775022 0.2249778 trimethoprim 0.91 1.185583 -0.2755832 trimethylaluminium 1.97 1.700397 0.2696027 trimethylamine 0.22 0.479697 -0.259697 1,2,3-trimethylbenzene 3.66 3.154221 0.5057787 1,2,4-trimethylbenzene 3.63 3.254708 0.3752925 (1,7,7-trimethylbicyclo(2.2.5.058 4.694153 0.3638473 trimethylcyclododeca-5,9-die5.09 4.856498 0.2335021 alpha,3,3-trimethyl-1-cycloh3.93 4.075305 -0.1453049 1-(2,4,4-trimethyl-2-cyclohe3.436 3.436 -5.937473E-13 1-(2,6,6-trimethyl-2-cyclohe4.535 4.842315 -0.3073151 alpha,3,3-trimethylcyclohexy4.35 4.710754 -0.3607539 2,3,4-trimethylheptane 5.52 4.972891 0.5471091 2,3,4-trimethylhexane 4.99 4.523363 0.466637 3,5,5-trimethylhexyl acetate4.1 4.113238 -0.0132385 2,3,3-trimethylindan-1-one 2.9 2.9 2.517986E-13 trimethylolpropane -1.48 -1.481286 0.001285838 2,3,4-trimethylpentane 4.45 4.879679 -0.4296792 2,2,4-trimethyl-1,3-pentaned1.24 1.311279 -0.07127921 2,2,4-trimethyl-1,3-pentaned4.04 3.955523 0.08447685 2,2,4-trimethylpentanol 2.45 2.601524 -0.1515239 2,2,4-trimethyl-4-phenyl-but2.895 3.650622 -0.7556224 1,1,3-trimethyl-3-phenylinda5.91 5.429408 0.4805919 trimethyl phosphate -0.78 -0.9392107 0.1592108 trimipramine 5.15 5.310477 -0.1604773 trinexapac-ethyl 1.6 0.8243209 0.7756791 triphenyl phosphate 4.59 4.527993 0.06200732 triphenyl phosphine oxide 2.83 2.83 -4.92939E-13 triphenyl tin hydroxide 3.43 3.227085 0.2029147 tripropyl phosphate 1.87 0.9358249 0.9341751 tris(2,3-dibromo-1-propyl) p4.29 4.798182 -0.508182 tromethamine -1.56 -1.03818 -0.5218201 tropinone 0.43 0.1476448 0.2823552 tropolone 0.53 1.016994 -0.4869941 tropone 1.26 0.934189 0.325811 tryptamine 1.55 1.433016 0.1169839 L-tryptophan -1.06 -1.247594 0.1875938 TSMTB 3.3 3.362027 -0.06202665 tuamnoheptane 2.4 2.538821 -0.1388211 tybamate 2.87 2.730487 0.1395128 tymazoline 2.64 3.414056 -0.7740557 L-tyrosine -2.26 -1.499655 -0.7603446 m-Tyrosine -1.82 -1.499655 -0.3203447 Tyrosine-O-sulfate -0.92 -2.261466 1.341466 tyrosol 1.09 1.086094 0.003905992 undecanal 4.63 4.448487 0.1815134 undecane 6.312 5.76738 0.5446202 2-undecanone 4.09 3.857834 0.2321662 10-undecenal 3.97 4.167292 -0.1972917 8-undecenal 3.97 4.165679 -0.1956788 uniconazole-P 3.67 3.025011 0.6449896 uracil -1.07 -1.396191 0.3261906 uramustine 1.2 0.5632585 0.6367415 urea -2.11 -1.107078 -1.002922 urethane -0.15 -0.08913285 -0.06086716 uric acid -2.17 -1.135094 -1.034906 uridine -1.98 -2.038105 0.05810481 urushiol 8.26 8.624927 -0.3649262 delta-valerolactam -0.46 0.0813119 -0.5413119 valifenalate 3.59 3.450877 0.1391229 L-Valine -2.26 -2.173261 -0.08673856 valproic acid 2.72 2.793108 -0.07310825 valpromide 1.77 2.123708 -0.3537081 Vancide TH 0.79 0.7328077 0.05719232 vanilla cresol 2.2 2.44752 -0.2475196 vanillic acid 1.334 1.756079 -0.4220791 vanillin 1.21 1.570622 -0.3606224 vanitiolide 0.401 0.401 -1.69309E-14 veralipride 1.47 0.7816966 0.6883035 verapamil 3.9 3.86446 0.03554056 veratridine 3.76 3.447396 0.312604 verbenalin -2.86 -2.945377 0.08537706 S-cis-verbenol 3.16 3.470071 -0.3100708 d-verbenone 3.21 2.756453 0.4535472 Vernaldehyde 5.2 5.161955 0.03804456 vernolate 3.84 4.031023 -0.1910232 vinclozolin 3 3.155023 -0.1550227 vinyl acetate 0.73 0.6603989 0.06960111 vinyl chloride 1.44 1.536168 -0.09616749 vinylene carbonate 0.27 -0.2561875 0.5261875 violet decenol 3.9 4.161357 -0.2613572 vitamin B12 [cyanocobalamin]3.57 3.57 -6.30429E-12 voacangine 3.748 3.613649 0.1343509 VX 2.047 1.992693 0.05430692 warfarin 2.7 2.598268 0.1017322 water -1.38 -1.478291 0.09829105 woody dioxolane 5.7 4.736881 0.963119 xanthene 3.93 3.883613 0.04638684 xanthurenic acid 1.06 0.6062099 0.4537901 xenon 1.28 0.4705037 0.8094962 m-xylene 3.2 2.878572 0.3214281 o-xylene 3.12 2.778086 0.3419142 p-xylene 3.15 2.878572 0.2714281 xylitol -2.5 -2.529061 0.0290614 xylometazoline 3.2 4.039711 -0.8397102 xylylcarb 1.6 1.912142 -0.312142 zalcitabine -1.3 -0.9580345 -0.3419655 zinc phenolsulfonate 1.37 1.37 5.173639E-14 ziram 1.23 1.8563 -0.6263003 zomepirac 3.21 2.968202 0.241798 zorubicin 2.17 2.799245 -0.6292447 zoxazolamine 2.46 1.921894 0.5381063 ____________________________________________________________________ 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:-16.25 ; 31.64 ; 2.01588 ; 1451200 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 4:44:25 PM 5/31/2018 ;