Drug activity data NSC No. Drug MOA ME:LOXIMVI ME:MALME-3M ME:SK-MEL-2 ME:SK-MEL-5 ME:SK-MEL-28 LC:NCI-H23 ME:M14 ME:UACC-62 LC:NCI-H522 LC:A549/ATCC LC:EKVX LC:NCI-H322M LC:NCI-H460 LC:HOP-62 LC:HOP-92 CNS:SNB-19 CNS:SNB-75 CNS:U251 CNS:SF-268 CNS:SF-295 CNS:SF-539 CO:HT29 CO:HCC-2998 CO:HCT-116 CO:SW-620 CO:HCT-15 CO:KM12 OV:OVCAR-3 OV:OVCAR-4 OV:OVCAR-8 OV:IGROV1 OV:SK-OV-3 LE:CCRF-CEM LE:K-562 LE:MOLT-4 LE:SR RE:UO-31 RE:SN12C RE:A498 RE:CAKI-1 RE:RXF-393 RE:786-0 RE:ACHN RE:TK-10 ME:UACC-257 LC:NCI-H226 CO:COLO205 OV:OVCAR-5 LE:HL-60 LE:RPMI-8226 BR:MCF7 BR:MCF7/ADF-RES PR:PC-3 PR:DU-145 BR:MDA-MB-231/ATCC BR:HS578T BR:MDA-MB-435 BR:MDA-N BR:BT-549 BR:T-47D 186 3H-2-Benzopyran-7-carboxylic 4.74576 4.29022 4.78555 4.892055 4.6139 4.73511 NA 4.66645 4.98993 4.15267 4.73908 4.44845 4.14726 4.817205 4.793065 4.57314 4.46145 4.84125 4.74054 4.43918 4.90402 4.78801 4.62633 4.65339 4.68322 4.77655 4.51242 4.818655 4.45679 4.85867 4.729745 4.048535 4.84994 4.8233 4.88334 NA 4.195275 4.9566 6.16676 4.778885 4.9366 NA NA NA 4.48045 4.68896 4.2354 4.18645 4.94013 4.79869 4.74052 4.30719 NA NA NA NA NA NA NA NA 742 Azaserine 6.55865 4.14352 4.98158 6.2914 5.81636 5.99454 NA 6.00428 6.39781 6.37735 6.392625 5.68841 6.257845 6.241555 4.086475 5.94869 4.80547 6.25941 6.18673 6.071625 6.75287 6.69388 6.4475 6.535865 6.38329 6.4628 6.51861 6.81324 4.848985 5.82689 5.935115 5.82164 6.63064 6.55801 6.53201 NA 5.56214 6.37634 6.56591 5.73435 4.558885 NA NA NA 3.23296 3.20412 6.50919 4.46898 6.37884 6.27476 6.70954 5.52141 NA NA NA NA NA NA NA NA 752 Thioguanine DI-anti-DNA-Di 6.71275 5.91548 6.01804 5.409005 4.988395 5.98033 6.20088 6.18824 6.10444 5.362195 5.77759 5.02292 6.148805 6.08288 6.12792 4.09654 5.905835 5.3366 5.95357 5.94831 5.972545 5.9297 6.030315 6.162045 5.84336 5.98433 5.7839 6.09744 5.90647 6.0991 5.22764 6.178145 6.86849 6.37991 6.63393 6.8695 5.910755 5.899385 5.09093 6.20771 6.08942 6.06665 5.76478 6.013345 5.7701 5.34066 5.78964 6.13355 5.99786 6.36694 6.13484 6.11171 5.7606 6.09612 5.755775 5.3236 6.04005 6.062175 5.56788 5.845465 755 Thiopurine (6MP) DI-anti-DNA-Ds-Rs-Nr-Me 6.50511 5.49234 5.4628 5.06814 3.12494 5.45534 6.31598 5.696065 5.715275 4.51592 3.42245 5.22851 5.28952 5.69637 5.45374 3.84429 5.05263 4.9104 5.417585 5.41256 5.59214 5.38249 5.49612 5.58918 5.233875 5.37636 5.19386 6.2343 5.32135 5.57177 5.056945 6.1041 5.852585 6.511005 5.784585 5.919895 5.37469 4.54161 4.251965 5.60413 4.71168 5.74014 5.251665 5.61536 5.21136 4.02661 5.38419 5.33129 5.60266 5.79485 5.73844 5.494315 5.40044 5.67505 5.14387 4.84125 5.724725 5.716865 3.73744 5.624095 757 Colchicine TU-TU-Tu 8 7.96804 8 8 8 7.91015 7.839285 8 8 7.36606 4 7.45196 7.61908 7.58254 8 7.49136 8 7.518225 7.35616 7.828645 8 7.59294 7.78318 7.78725 8 6.86853 8 7.80635 4.238885 7.601435 7.63886 7.71327 8 8 7.59855 7.64032 6.3833 7.28378 7.537185 7.11197 7.93464 7.34018 6.508095 4 4 7.51971 8 4.23913 8 8 7.942935 6.31205 7.634855 6.18133 6.462165 NA 8 8 7.685975 4.1059 762 Mechlorethamine A7-ALK-A7-C2 5.62412 5.89173 5.0067 5.323755 5.04459 5.91527 5.29577 5.64094 6.17557 5.674395 5.15095 5.01438 6.876455 5.23678 6.1151 4.79265 4.874865 5.56341 5.504685 5.47829 5.81819 5.27636 5.23671 5.37607 5.63231 5.56973 5.176095 5.170425 5.05414 4.939995 5.17264 5.08629 6.67897 5.11507 6.56103 6.806045 5.10014 6.11371 5.154085 6.30023 5.672105 5.78095 6.65571 5.09158 5.205655 5.03051 5.27258 5.158565 6.70756 5.79073 5.71265 5.11051 5.365375 6.11354 4.84769 4.296595 5.12913 5.146365 5.22906 6.50511 1895 Guanazole DR-anti-DNA-Ds-Nd-Rr 2.42692 2.107605 2 2.400205 2 2.312995 2.485515 2.54983 2 2.37942 2 2 2.50988 2.30696 2.12437 2 2 2.40585 2.21332 2.71993 2.614085 2.34604 2.181035 2.18623 2 2 2 2 2 2.412235 2 2 2.67978 2.008095 2.49546 2.43929 2.112105 2.30725 2.34751 2.36494 2.119765 2.58616 2.72003 2 2 2.09265 2 2.29356 2.83147 2.4862 2.46959 2.593845 2.020165 2.247525 2 2 2 2.01818 2 2 2013 10-Undecenoic 4.02468 3.85362 4.024545 4.027755 3.87063 3.93974 NA 4.07294 3.929205 3.99636 3.91653 3.8721 4.023875 3.92071 4.07992 3.89334 3.78371 3.99267 3.767835 3.87511 3.94957 3.95239 3.9655 3.98359 3.908515 4.119055 4.63174 4.01964 3.86433 3.92157 3.951505 3.87154 3.92238 3.84969 3.9659 NA 4.092085 3.90636 7.20412 3.97384 3.978925 NA NA NA 3.74053 3.91639 3.91507 3.89278 3.99945 3.89187 3.767205 3.77844 NA NA NA NA NA NA NA NA 2384 Cyclohexanone 5.72378 4.77227 4.784 4.85746 4.77463 4.840325 5.09992 4.87257 6.431525 4.72476 4.73487 4.75098 4.85347 4.6271 4.73997 4.83597 4.646 5.35807 4.97854 4.97371 4.76272 5.23103 4.92021 5.76735 5.55163 4.92874 5.67218 4.93229 4.80868 5.17146 4.76214 4.62839 5.35578 5.43591 5.36624 5.01336 4.71885 4.80617 4.77947 4.62187 4.7488 4.894025 4.803465 4.73081 4.76447 4.73271 4.74919 4.73941 5.54388 5.7971 NA NA NA NA NA NA NA NA NA NA 3053 Actinomycin 9.129955 8.8362 8.89391 8.7578 8.78921 8.65254 8.32985 8.94334 9.19026 8.72864 7.82493 8.58413 9.169 8.600495 8.31275 8.79499 8.486055 9.07234 8.59599 8.649045 8.88406 9.00389 8.54129 9.48015 9.24128 7.68289 8.81595 8.412665 8.30527 8.7008 8.698905 8.170175 8.92299 9.24466 9.207305 9.521135 7.59978 8.657785 8.50228 8.2704 8.52024 8.94789 8.36564 7.71602 8.51002 8.54947 8.87967 8.23666 8.576195 9.02965 9.89388 6.84025 8.89267 8.2606 8.27046 8.65636 8.80797 9.02265 8.503435 9.04554 3088 Chlorambucil A7-ALK-A7-C2 4.39983 4.068685 3.82189 4.009325 3.94697 4.553385 4.2007 4.690955 4.60168 4.23883 3.75583 3.71598 4.79481 4.461415 4.02233 4.01741 4.151545 4.38379 4.48307 4.401905 4.677475 3.88206 3.94446 3.96494 4.03232 4.02214 3.868055 3.866795 3.85847 4.07602 3.89862 3.92312 5.22221 3.94444 5.31299 5.32211 4.11693 4.46474 3.8758 4.75566 4.54058 4.532025 4.80915 3.75167 3.964555 4.00002 3.92682 3.99425 5.17458 4.16386 4.44105 4.151105 3.99846 4.21055 3.793715 3.78546 3.939235 3.973275 3.985005 4.24797 3970 Uracil 3.582895 3 3.474565 3.751475 3.50286 3.468635 NA 3.50313 3.38834 3.4538 3.516125 3.26363 3.54859 3.497665 3.415485 3.31083 3.442225 3.43343 3.219435 3.408875 3.37164 3.35141 3.3441 3.59063 3.45851 3 3.5895 3.072135 3.231525 3.25534 3 3.056665 3.47906 3.4455 3.35361 NA 3 3.23892 3.33254 3.53353 3.45693 NA NA NA 3 3.48322 3.71676 3 3.17212 3 3.44528 3 NA NA NA NA NA NA NA NA 4728 Thiadiazole 2.81337 2.44565 2.30103 2.58434 2.70766 2.806585 2.730115 2.590615 2.714495 2.96845 2.952255 2.42743 3.075335 2.62509 2.30326 2.31835 2.71279 2.54332 2.30103 2.525925 2.41675 3.63292 2.86499 2.83054 2.88884 2.954725 2.63565 2.56762 3.02006 2.64312 2.53165 3.49282 3.05156 2.783685 3.25917 2.79795 2.38788 2.47074 3.2062 2.57663 2.45248 2.37557 2.76058 2.30103 3.19497 2.3111 3.40197 2.60084 2.76302 3.12788 2.78207 2.7647 2.57747 2.570875 2.64809 2.74435 2.798995 2.682135 2.50485 2.30103 5159 Chartreusin 5.97646 5.798355 5.99654 5.79747 5.797895 5.78006 NA 5.91679 6.03809 5.226345 5.75162 5.63328 5.63348 5.72642 5.9618 5.901905 5.6073 6.02519 6.052055 5.806445 5.79196 5.58244 5.68743 6.167855 6.06365 5.517025 5.84413 5.64257 5.045465 5.885405 5.733095 5.39881 6.07424 6.10099 6.29659 NA 5.382185 5.676915 5.68769 6.28943 5.78759 NA NA NA 5.65335 5.825495 5.723215 5.66033 5.63469 5.863745 5.8818 5.00423 NA NA NA NA NA NA NA NA 5889 l-Usnic 5.269825 4.936815 5.350035 5.28618 4.99824 5.28527 NA 5.35112 5.40242 5.36281 5.324825 5.29853 5.32418 5.402635 5.19475 5.3791 5.30809 5.36958 5.12651 5.416825 5.15019 5.06889 5.16313 5.076225 5.20392 5.27231 5.36766 5.976875 5.277625 5.32319 5.23185 4.8596 5.34197 5.32621 5.4643 NA 5.44132 5.510975 5.36539 4.5309 5.226145 NA NA NA 5.042145 5.159435 5.27493 4.92004 5.52054 5.36835 5.29553 5.411165 NA NA NA NA NA NA NA NA 5890 D-Usnic 4.769865 4.6364 4.73513 4.69644 4.69642 4.7524 NA 4.82473 4.66704 4.768715 4.646165 4.72987 4.77928 4.656445 4.678975 4.78813 4.630325 4.81468 4.59748 4.941865 4.58986 4.57226 4.75197 4.60155 4.512445 4.74805 4.70536 5.04045 4.942995 4.60491 4.72627 4.56827 4.66992 4.68483 4.61989 NA 4.6991 4.66003 4.68746 4.60936 4.707865 NA NA NA 4.57795 4.79372 4.71084 4.5379 4.7828 4.97821 4.928265 4.770925 NA NA NA NA NA NA NA NA 6171 p-Menthane 5.057355 4.27033 4.2207 5.20494 4.18959 4.85704 NA 4.99445 4.97389 5.02394 4.22964 4.42284 5.95631 4.88538 4.349285 4.58215 4.382515 4.507325 4.373965 4.582545 4.7539 4.220055 4.4144 4.76281 4.8532 4.82654 4.48587 4.28981 4.173235 4.51291 4.55448 4.24018 4.35313 4.402575 4.82607 NA 4.54731 4.964245 4.76948 4.54135 4.79867 NA NA NA 4.87831 5.36752 4.81304 4.142075 4.763205 4.65781 5.6533 4.25914 NA NA NA NA NA NA NA NA 6386 Bialamicol 4.7871 4.74193 4.653715 4.885345 4.51961 4.19468 4.960505 4.665065 4.70151 4.083155 4 4.306475 4.69704 4.33522 4.853835 4 4 4.38351 4.11441 4.464575 4.74455 4.81293 4.536825 4.74319 4.586975 4.755865 4.469945 4.168105 4 4 4 4 4.531585 4.57268 4.42248 4.86629 4.823365 4.043145 4 4.33515 4.79255 4.47218 4.092435 4.166015 4.702515 4.31709 4.55988 4.73253 4.42209 4.541795 4.233005 4.13568 4.396185 4 4.585435 4.545055 4.43007 4.50259 4.30777 4.367475 6396 Thiotepa A7-ALK-A7-C2 4.399925 3.80185 3.6796 3.91724 3.72079 4.4378 4.13672 4.873885 3.96464 4.2874 3.55091 3.62366 5.28829 4.48089 3.81433 3.880645 3.98424 4.22418 4.42117 4.49834 4.45406 3.81692 3.87306 3.91479 3.823695 3.83542 3.7829 3.75652 3.72338 3.938275 3.77809 3.9016 5.03805 3.79282 5.16864 5.159605 3.96211 4.451465 3.86472 4.51067 3.922605 4.41489 4.82209 3.4815 3.84564 3.885275 3.805635 3.84482 5.18193 3.705645 4.466685 3.9995 3.75954 4.38398 3.580515 3.42727 3.814745 3.84253 3.80378 3.741315 6814 13-Docosenoic 4.60337 4.3834 4.65452 4.67342 4.52848 4.48452 NA 4.63641 4.43065 4.37701 4.46246 4.33687 4.573035 4.39071 4.31629 4.42591 4.44476 4.46007 4.3338 4.45826 4.48968 4.38266 4.46143 4.67496 4.492265 4.360935 4.665745 4.49232 4.38318 4.3998 4.362335 4.13906 4.53334 4.41911 4.40203 NA 4.11484 4.51536 4.3682 4.38848 4.487785 NA NA NA 4.29071 4.27039 4.65822 4.0743 4.4994 4.3587 4.46765 3.93342 NA NA NA NA NA NA NA NA 7364 Metoprine 7.10898 5.536325 4.69304 6.38762 5.3367 6.42276 6.789595 6.450475 6.10502 7.30977 5.27898 5.68501 7.51609 6.01104 5.08302 6.02342 4.93828 6.197325 5.999575 6.386195 5.91827 6.58782 5.535945 7.12015 6.841545 6.837965 5.51605 5.14208 4.4039 6.219975 5.59615 5.3612 6.36494 7.55464 6.217465 6.510595 5.72801 6.178185 4.666325 5.286165 4.87942 6.56397 6.30494 4.88007 5.41403 4.47787 5.00433 4.82195 6.88668 5.33017 6.08256 5.95973 7.10473 5.76471 6.33193 5.32599 6.44942 6.85 4.67742 4.77095 7365 DON 6.05304 5.03145 4.089255 5.892575 5.68561 5.72886 5.890495 5.68934 5.75179 5.8775 5.395635 5.66644 5.893 5.79882 4.74261 5.30688 4.5211 5.78838 5.80821 5.839865 6.13656 6.79894 5.749155 6.04083 5.738615 6.02747 6.07475 6.293525 4.788195 5.67643 5.67089 5.643225 6.04173 5.91629 6.0876 6.10867 5.26124 5.548545 4.52717 5.4862 4.82762 5.81075 5.92255 5.82637 5.23475 4.40535 5.94472 5.60997 5.79159 5.849465 6.20784 5.03468 6.090215 5.909965 4.997715 3.92249 5.756945 5.91899 4.83324 5.06835 7522 Cymarin 6.64932 6.40426 6.10435 7.003435 5.92759 6.51148 6.23839 6.31556 7.40635 6.77634 6.58935 6.36995 6.5017 6.6211 6.28941 6.21832 6.40859 6.37965 6.900175 6.73958 7.091715 6.31188 5.681645 6.48143 6.4433 6.46534 6.28059 6.49785 6.57765 6.37468 6.34856 7.08994 5.185245 6.73478 6.78589 6.38795 6.48449 7.37738 6.39489 6.77064 7.50685 6.75237 6.84591 6.52761 6.235 6.13037 6.02629 6.24817 6.927825 6.57659 6.33414 6.45012 6.6917 6.71339 5.75365 6.28013 6.36345 6.865575 6.46643 6.25322 7534 SCILLIROSIDIN 7.61391 8.01343 7.61717 8.34447 7.33358 8.5945 NA 7.51255 8.779225 8.19644 7.6623 7.80858 8.24132 7.943795 7.23202 7.35702 7.50436 7.6325 8.22829 8.03973 7.984425 7.5291 7.10355 8.28351 7.99259 7.62546 7.34808 8.30626 7.69568 7.70577 7.60913 7.51913 8.24885 7.777955 8.57388 NA 7.55382 8.29491 7.358065 7.839675 8.2295 NA NA NA 7.49729 7.25894 7.39497 6.91183 8.25028 7.9143 7.70531 7.94138 NA NA NA NA NA NA NA NA 8120 4H-Furo[3 6.303425 5.937635 5.90336 5.875725 5.93617 5.92635 NA 6.14132 6.21722 5.4481 5.8502 5.52698 5.949335 4.99546 5.95174 5.59545 5.23537 5.642575 5.99068 5.42244 6.1063 5.9048 5.927375 6.756995 6.546735 6.126725 6.089615 5.86238 5.7183 6.136575 5.66887 4.97391 6.750195 5.85301 6.56422 NA 5.819105 6.07812 6.031565 6.10802 6.59992 NA NA NA 6.096945 5.51291 6.301255 5.10569 6.604725 6.684975 6.38191 6.14867 NA NA NA NA NA NA NA NA 8806 Melphalan A7-ALK-A7-C2 4.74759 4.51915 4.27896 4.43541 4.27918 4.623305 4.67815 4.94934 4.48936 4.56699 4.26497 4.14588 5.082775 4.79237 4.42134 4.30761 4.43498 4.57577 4.72923 4.752425 4.81525 4.17641 4.33475 4.415055 4.4416 4.42204 4.17602 4.32065 4.37989 4.45474 4.29433 4.48575 5.65107 4.31619 5.66124 5.77899 4.35231 4.85864 3.916255 4.84301 4.49079 4.83196 4.948145 4.22652 4.37632 4.3454 4.37204 4.3216 5.61294 4.370455 4.93023 4.31834 4.472245 4.370835 4.219915 4.259795 4.389635 4.35817 4.47116 4.87131 9609 Ammonium 5.341055 5.03917 5.21246 5.57492 4.79685 4.84621 4.75588 5.02684 5.39972 4.917585 4.70029 4.63041 5.02641 4.81912 4.805685 5.22136 5.53125 5.79461 4.98427 4.74058 5.24314 5.30132 4.67559 4.9418 5.04841 4.59696 5.44128 5.19798 4.567375 5.05733 5.70811 4.60408 5.10154 5.15004 4.98614 5.113905 4.60655 5.14597 4.48094 4.643795 5.10505 4.678045 4.623155 4.76624 4.76266 5.14083 5.80299 4.83581 5.62354 5.35792 5.149235 4.14273 5.23966 4.78429 5.0784 5.32278 5.28027 4.91455 5.51189 5.20566 9706 Triethylenemelamine A7-ALK-A7-C2 5.49618 4.904545 4.74009 5.17079 4.82588 5.54915 5.31844 5.72766 5.296885 5.29211 4.62273 4.71684 6.38258 5.66573 4.91107 5.09747 5.253375 5.40834 5.54785 5.555915 5.56919 4.84195 4.923755 4.99784 4.923395 4.882975 4.808085 4.75631 4.77103 5.058415 4.81198 5.03707 6.12676 4.971615 6.32915 6.339775 5.10147 5.57649 4.92612 5.63356 5.02676 5.51222 6.07076 4.54978 4.88865 4.97628 4.83902 4.93178 6.219125 4.83744 5.62404 5.22304 4.84497 5.43273 4.6642 4.60427 4.86355 4.857625 4.7837 5.09055 9856 Wecoline 4.022895 3.30103 3.44652 3.96383 3.889985 3.98495 NA 3.95801 4.00194 3.8628 3.983235 3.30103 4.00842 3.30103 4.0927 3.96518 3.84612 3.99435 4.001415 4.001025 4.01462 3.30103 3.30103 4.016555 3.83167 3.91362 3.64984 3.30103 3.616125 4.00428 3.61502 3.30103 3.99789 3.99109 3.8956 NA 3.94557 4.01471 3.30103 3.93596 4.02068 NA NA NA 4.01207 3.97968 3.30103 3.30103 3.8983 3.94626 3.985285 3.984085 NA NA NA NA NA NA NA NA 10010 N 5.97672 4.76724 5.25335 5.75212 4.7961 5.71732 5.78812 5.76335 5.99085 5.88958 5.75705 5.61643 6.39736 5.91681 5.90526 5.72636 5.39531 5.83805 5.68959 5.9793 5.90163 6.27763 5.854305 6.60769 6.018955 5.74729 5.93488 5.89553 5.90611 6.42773 5.524825 5.17706 5.97776 6.57835 5.88076 6.28982 4.84052 5.36736 4.862315 4.93347 5.83142 5.91985 5.03919 5.331935 4.794425 5.11421 5.64276 5.594375 6.083585 5.95547 5.91878 5.26506 5.99339 5.21716 5.89643 5.7845 5.80198 5.8351 5.04833 5.76177 10460 C.I. 5.50038 5.4745 5.51801 5.99937 5.17759 5.5066 5.39754 5.41723 5.56173 5.42037 5.24125 5.42751 5.52895 6.1481 5.51706 6.24209 6.56541 6.26674 6.25666 5.86817 5.700895 5.39343 5.31567 5.41781 5.44487 4.93378 5.538565 5.37605 4.960325 5.621485 4.97124 5.31985 5.37337 5.55752 5.45723 5.32516 4.86433 6.29097 NA 4.68434 5.31612 5.61681 5.20357 4.97627 5.40212 5.249045 5.78375 4.9005 5.407285 5.57149 5.495475 4.8753 5.53536 5.2304 5.260795 6.46804 5.39554 5.289775 6.12518 5.95181 11905 Tecomin 5.11404 4.49356 4.45048 4.94502 4.62233 4.61976 4.29229 4.87218 4.704945 4.75906 4 4.50491 5.32927 4.43816 4 4.76763 4.32813 5.1075 4.99567 4.85076 5.11023 4.70912 4.06432 5.21059 4.56487 5.54682 5.033525 4.75084 4.42565 4.62892 4.39352 4.15536 4.81811 5.16102 5.22179 4.68602 4.31058 4.50407 4.21875 4.36004 4.389805 4.64286 4.50832 4.15305 4.58882 4.26874 4.29862 4 5.23471 4.71546 4.6127 4.49107 5.53429 4.4334 5.06897 4.45798 4.73184 4.75999 4.28552 4.21243 14666 Adenine 3.876365 3.96462 3.60206 3.95954 3.60206 3.97341 NA 4.173225 4.25353 3.886515 3.833 3.60206 4.50235 4.19403 3.79947 3.60206 3.60932 3.92941 3.99444 4.00162 4.101155 3.60206 3.60206 3.60206 3.60206 3.992455 3.60206 3.68881 3.60206 3.76651 3.60206 3.60206 4.30515 3.60206 4.64669 NA 3.83216 4.03565 3.91745 4.020875 4.27279 NA NA NA 3.60206 3.99548 3.604495 3.60206 4.468575 3.72954 4.06093 4.00737 NA NA NA NA NA NA NA NA 14974 Glaucarubol 4.74278 4.01349 4.21647 4.36372 4.000195 4.33507 NA 4.000885 4.29246 4.54762 4.5821 4.36774 5.10301 3.99835 4.83164 4.91034 4.75605 4.19263 3.85715 4.5913 4.40198 4.76028 4.81487 3.976975 4.635715 3.43837 4.6815 4.804975 4.34481 4.51039 4.79469 4.44756 5.077 4.44384 5.06786 NA 3.916125 3.731755 4.87106 4.73811 5.10901 NA NA NA 3.88156 4.60729 4.71023 3.61206 4.56697 4.4122 3.85298 3.64498 NA NA NA NA NA NA NA NA 14975 Butyric 5.04985 5.03104 4.43623 5.00045 4.776635 4.76352 NA 4.636515 5.09621 4.16062 5.03439 3.999535 5.00766 4.378205 4.83576 5.01363 4.54339 4.92591 4.22418 4.3552 5.0925 4.627385 4.84627 4.85508 4.88233 4.23371 4.61418 4.894385 4.296965 4.45447 5.1156 4.21976 5.38365 5.05682 5.17797 NA 3.98834 4.093935 4.389975 4.84172 5.33536 NA NA NA 4.283935 4.60042 4.506855 4.05905 5.11057 5.09712 5.017 3.48812 NA NA NA NA NA NA NA NA 15200 Gallium 2.67592 3.496805 3.622555 3.562545 2.697685 3.179005 3.212095 3.35172 3.05309 2.46415 2 2.39467 2.940545 2.41319 3.232505 2.65392 3.066755 3.38733 2.443415 3.6419 2.06794 2.69052 2 2.98181 2.27221 3.01023 2 2.51244 2.911645 2.038075 3.20193 3.45834 3.3144 2.44536 2.77331 2 2.2863 2.057595 3.348925 2.14598 2.33048 2.06222 2.08225 2.90882 2.12554 2.2353 2.50075 2.49419 3.161845 2.86726 2.5614 2 2.805115 2.43847 3.05211 2 2.73232 3.46961 2.256925 2 15309 p-Benzoquinone 5.617495 5.386925 5.218635 6.04747 5.326905 5.79317 NA 5.860425 5.85698 5.144 6.0683 5.47179 5.41276 5.05107 6.03264 5.028465 5.0763 5.22739 5.22434 5.17317 5.174525 4.97237 5.285715 5.60661 5.65373 5.605255 5.4683 5.67013 5.81201 5.99797 5.49774 5.02695 6.42693 5.91071 6.26328 NA 5.11893 5.587385 5.510315 5.22733 6.08741 NA NA NA 5.72481 5.18518 5.05217 4.81708 6.18961 6.11503 5.372685 5.78319 NA NA NA NA NA NA NA NA 17275 17275 5.03284 4.75303 4.68807 4.77228 4.73646 5.14381 4.79684 5.19815 4.87033 4.9095 4.58979 4.79482 5.48135 4.90025 4.8179 4.72858 4.71906 4.96873 4.896255 4.87522 4.91375 4.87468 4.807145 4.953355 4.91784 4.78012 4.73366 4.81089 4.74563 4.86759 4.76812 4.724285 5.75862 4.63287 5.60541 6.20301 4.78184 5.01389 4.68534 5.08502 4.8935 5.16513 5.10382 4.70914 4.78083 4.80092 4.76742 4.738275 5.5107 5.15529 5.23912 4.72398 5.04157 4.80288 4.73098 4.43226 4.81186 4.81855 4.84553 5.06829 18300 18300 4.99563 5.17147 4.83958 5.3749 5.57897 4.89172 5.0447 5.24808 5.6829 4.73837 5.07733 4.91896 4.71313 4.78836 4.85134 5.18763 5.00987 5.4876 4.74159 4.93367 5.42535 4.96026 4.98992 4.89193 5.10241 4.94646 4.80241 5.35671 5.44793 4.898985 5.04886 4.74427 5.74287 4.959225 5.42769 5.54952 4.73948 5.49659 4.90062 4.73564 4.74686 5.3221 5.3704 4.62617 5.42181 5.54851 5.1499 4.5705 5.58846 4.72971 4 NA 4 4 NA NA 4.16147 4 5.31034 4 19893 Fluorouracil (5FU) R.-anti-RNA-Ds-Nd-Rs-Ri 5.17358 4.76348 3.14811 4.89205 4.62036 4.96418 4.455535 4.87203 4.47167 5.71142 3.08975 4.53755 5.957655 4.91329 3.83138 3.943585 3.74457 4.31325 4.27906 4.26307 6.11428 5.14435 6.180835 5.347575 4.63865 5.194845 4.91658 4.38285 4.06634 4.80855 4.80629 3.60069 4.61415 4.797865 4.90571 5.402675 5.18378 4.6469 5.25616 5.37944 4.18324 4.909025 4.93894 3.39545 3.93559 3.56937 5.12169 3.574025 4.92005 5.35116 5.78298 4.63276 4.3777 5.11768 2.98539 3.637935 4.92597 5.01712 3.84829 4.20051 19994 Guanine 4.31538 3.77031 4.10447 4.24976 4.02188 4.208915 NA 4.328185 4.304955 4.12557 4.16225 4.18572 4.11016 4.25694 4.091515 4.15647 4.17013 4.09357 4.09621 4.162415 4.17068 4.17375 4.06789 4.12683 4.083815 4.092015 4.10136 4.07671 4.16226 4.166075 3.98696 4.01538 4.66727 4.12168 4.33649 NA 4.16294 4.15044 4.366645 4.13762 4.27016 NA NA NA 4.01541 4.13879 4.250465 3.98557 4.44573 4.57906 4.46497 4.06808 NA NA NA NA NA NA NA NA 20534 Thioxanthen-9-one 5.7223 5.58573 5.4212 5.50397 5.67409 5.17337 5.74105 5.75307 5.2071 5.40418 4.8984 5.31321 5.77786 5.30303 5.37655 4.83314 5.51786 5.38996 5.14885 5.48875 5.51644 5.56186 5.642625 5.43922 5.73499 5.26199 5.39405 4.92065 5.12103 5.39621 5.24791 5.247185 5.41409 5.7221 5.6083 5.22067 5.06749 5.25199 4.82306 5.49893 5.90379 5.45977 5.40094 5.02873 5.70942 5.55405 5.78351 5.20494 5.73354 5.35621 5.74354 5.51265 5.48049 4.99183 5.72619 5.64811 5.70751 5.75862 4.87211 5.52182 21075 7-Isoquinolinol 6.124425 5.93358 6.05877 6.37422 6.01747 6.04118 NA 6.121665 6.086755 6.08723 6.05081 5.90154 6.144065 6.05661 5.95387 6.17946 6.04295 6.09916 5.88183 6.03893 6.00823 6.046005 6.05677 6.20663 6.05422 5.47786 6.16154 5.604155 5.879085 5.86976 5.509095 5.67081 6.13345 6.08681 6.104125 NA 5.36972 6.05429 5.927355 6.08444 6.15699 NA NA NA 5.635845 6.37457 6.32606 5.31248 5.48451 5.56862 6.198825 5.30462 NA NA NA NA NA NA NA NA 21548 Thymidine 2.86179 2.54422 2.30103 2.30167 2.8876 2.83602 2.844715 3.15794 2.63294 3.103135 2.30103 2.70653 3.23023 2.82765 2.30103 2.54263 2.30103 2.771735 2.66998 2.30103 2.313475 2.30103 2.30103 2.643345 2.613915 2.34048 2.30103 2.39684 2.30103 2.69091 2.30103 2.30404 4.29105 2.66649 3.49084 2.30103 2.30103 2.84712 2.30103 2.84009 2.30103 2.83248 2.564665 2.30103 2.30103 2.30103 2.48702 2.3257 2.30103 2.51608 3.44004 2.6253 2.30103 2.30103 2.30103 2.45831 2.30103 2.408115 2.30103 2.38892 22070 Germacra-4 5.29889 5.57825 4.79008 4.91207 5.17546 4.85867 5.40832 5.05038 5.80187 4.75932 4.76962 4.79217 4.75156 4.73032 5.740945 4.606325 4.9159 4.73037 4.74869 4.78971 5.32889 5.40556 4.77316 5.30994 5.7836 5.25369 4.77375 4.89584 5.19745 5.18946 4.74927 4.66593 5.83707 5.6298 5.66216 5.51265 4.82879 4.9357 4.79951 5.60825 5.320435 5.45431 4.951105 5.47039 5.01569 5.12829 5.77774 4.78118 5.85079 5.67197 5.33816 4.94713 4.87968 4.8217 4.9071 4.87993 4.89979 5.21276 5.01346 5.4249 22842 6H-Benzofuro[3 4.312475 4.08983 3.90309 4.59832 3.90309 4.174025 NA 4.20311 5.283425 4.33134 4.08065 4.21295 4.41399 4.35196 3.90309 4.28544 3.95661 4.47762 4.07804 3.98813 4.21088 4.29562 4.25082 4.530045 4.245375 4.27873 3.91322 4.2908 4.04861 4.17297 4.117005 3.90309 5.09293 4.138345 4.8711 NA 4.25129 4.261005 5.957595 4.23479 4.23466 NA NA NA 3.963975 4.33159 4.57817 3.90309 5.40323 4.28991 4.01159 3.90309 NA NA NA NA NA NA NA NA 24500 p-Benzoquinone 5.368855 4.62969 5.175335 4.795485 4.517945 5.04434 NA 5.302875 5.107655 4.38351 5.17827 5.0916 4.51357 4.36191 5.358645 4.38857 4.48701 4.46185 5.30325 4.88135 4.426785 4.467265 4.39426 5.317065 5.20086 4.48845 4.78332 5.15093 5.34119 4.97094 4.965155 4.4728 5.98686 5.22275 5.979465 NA 4.39487 4.85681 4.60387 4.48808 5.00695 NA NA NA 5.074 5.23019 4.95017 4.39044 5.38197 5.199715 4.780155 5.306825 NA NA NA NA NA NA NA NA 24559 Mitramycin 8.470275 8.32315 8.54032 8.147015 8.15324 7.81017 7.740745 8.788315 8.55403 7.59423 7.334645 8.19796 8.5019 8.166565 7.52484 7.94684 8.24531 8.52361 7.82888 8.13021 8.38601 7.64048 7.74449 8.59415 7.88527 6.78382 7.974215 7.51599 7.553215 7.788405 7.500485 7.525015 7.60887 7.93214 7.650445 8.3069 7.42338 7.98138 8.13084 7.80766 8.01437 7.92899 7.83255 6.80285 7.82146 8.491015 7.809905 7.51292 7.45432 8.27918 8.535025 5.8297 7.519335 7.41393 7.382025 8.56528 7.75878 7.86083 8.20273 8.41106 25149 Podocarpa-7 4.26526 4.17353 4.292935 4.02875 4.22686 4.44449 4.23509 4.64592 4.46085 4.32469 4.41291 4.20669 4.43275 4.169 4.429285 4.17297 4.17056 4.39856 4 4.51186 4.15027 4.282625 4.096635 4.37164 4.43787 4.48245 4.42206 4.62559 4.28076 4.244855 4.2807 4 4.367845 4.27565 4.396085 4 4.45783 4.22463 4.30269 4.48291 4.206975 NA 4.37574 4.17831 4.37426 4.44085 4.58664 4 4.29685 4.331585 NA NA NA NA NA NA NA NA NA NA 25154 Pipobroman A7-ALK-A7-C2 4.25505 4.0094 3.9777 4.12989 4.00803 4.20731 4.19308 4.728805 4.146745 4.25852 3.96037 3.96456 4.96627 4.18633 3.95623 4.053455 4.11617 4.23056 4.316315 4.21333 4.17905 4.04019 4.069195 4.147465 4.05927 4.08224 4.06738 3.98742 4.08305 4.046875 4.00664 3.97933 4.695645 3.84962 4.82558 5.175325 3.92125 4.31272 4.07561 4.18972 4.129915 4.167845 4.524985 3.62829 4.03724 4.10758 4.04283 4.013375 4.81614 3.93414 4.25778 4.11144 3.99258 4.16661 3.92761 3.756675 4.02962 4.064895 4.11696 3.809275 26258 [1]Benzopyrano[3 7.27583 7.03737 6.80968 7.721105 6.78729 7.87971 6.57703 7.29967 7.598795 6.962345 6.145135 6.647375 6.96534 6.6777 6.92867 6.41092 6.736765 6.569405 6.43482 7.358425 6.78773 6.78377 6.4857 7.14583 6.78214 6.74408 7.04407 7.230325 6.050525 6.52008 6.617935 6.651815 6.33886 7.25137 6.546305 6.420775 6.67483 6.3722 6.48067 7.40186 6.950795 6.549305 7.328175 6.742375 7.52303 6.516395 6.900405 6.12908 7.1794 7.25427 6.832075 7.101685 6.61322 6.863825 5.926275 7.104885 8 7.2484 6.78352 6.65926 26647 1 5.89697 5.77353 5.00358 5.37353 5.840085 5.553515 6.20881 5.750535 6.220295 4.8229 5.55666 4.856625 5.569175 4.779365 5.757495 4.90627 5.562435 4.971645 5.47908 4.941005 5.674065 5.65981 5.38118 5.904155 6.46401 5.94356 5.206605 5.56847 5.73123 5.90333 4.90511 4.66513 6.700425 6.35605 6.68698 6.56542 5.50133 5.77631 5.66863 5.730795 5.7441 5.74148 5.75585 5.72973 5.81452 4.78373 5.85387 4.89437 6.534665 6.36119 5.63357 5.71559 4.89189 4.8288 5.65276 5.66411 5.4342 5.56044 5.68979 5.6852 26980 Mitomycin A2-ALK-A2-C2-Re 6.54285 6.07549 5.77834 6.438135 5.72194 6.90796 6.40159 6.92035 6.177225 6.70863 5.26081 5.990695 7.75413 6.970185 5.40171 6.48873 6.372685 6.44383 6.27943 6.81383 6.65397 6.101185 6.15206 6.153235 6.309885 5.86996 5.5855 5.44192 5.43416 5.91205 5.4921 6.01668 6.64888 5.68723 6.62435 6.90543 5.61546 6.62222 6.14637 6.55416 5.58242 6.35124 6.82955 5.294375 5.83195 6.13349 5.94757 5.8314 6.7195 5.525155 6.71785 5.22548 5.54335 6.72576 5.07043 5.45696 5.664945 5.6831 5.613885 5.65978 27640 Floxuridine (FUdR) DP-anti-DNA-Ds-Nd 7.64789 5 5 6.72466 5.690805 6.50007 6.75048 7.4939 5.667475 8.01479 5 6.306185 9 7.471205 6.07354 5 7.27622 7.04903 7.85958 7.42273 8.51986 5.80968 9 7.04162 5 5.446575 5.00179 5.374685 5 6.8824 5.55271 5.71356 8.16918 6.073315 7.36838 7.47958 7.113995 6.875845 5.78971 7.35517 5.376155 7.244045 7.401085 5.346005 5.31585 5 5.766145 5.01651 6.724155 5.789585 8.41101 5.86844 6.56608 6.592635 5.18272 5 5.31103 5.87817 5.958685 6.12773 28002 Naphtho[2 4.16546 5.81325 4.946975 5.14372 4.985825 5.29097 4.88473 4.84582 5.415905 5.473155 5.19493 5.33121 4.922435 5.06473 4.85808 5.559915 4.99353 5.789225 5.71858 5.33129 4.9341 4.56101 5.28646 4.79633 5.445475 4.22633 6.1365 5.235805 4.92023 5.31484 4.373875 4.79608 5.192565 4.993215 5.347445 5.48903 4.65022 5.53073 4 4.17319 4.65189 5.526645 4.289025 4.44379 5.08728 5.37665 5.11931 4.23214 4.476025 4.789025 4.981045 4.25767 4.57416 4.94372 4.67023 5.64499 4.899635 5.17258 5.528035 5.867445 30706 PBE 7.070735 6.7303 6.72503 6.75647 6.69153 6.9323 6.80664 6.56125 6.86463 6.17992 6.020585 5.75982 7.18598 6.86539 6.40299 5.70246 6.39504 6.73698 6.43506 6.58771 6.67361 6.70118 6.79423 6.85016 6.86694 6.77855 5.8897 7.050855 6.70821 6.27095 5.84022 6.281775 7.43648 6.6747 7.3433 7.58903 6.77056 6.911745 7.49667 7.83076 7.197935 6.84331 7.29171 6.60024 6.82214 6.5122 6.74769 6.3 7.40591 6.697 NA 6.12136 5.95331 6.46953 5.639 5.62167 5.9089 6.28797 6.45853 5.97874 30916 MP 5.89363 5.69857 4.88709 4.81886 4.77918 4.94285 4.86409 4.7823 5.91585 4.71329 4.70174 4.764955 4.76073 4.74308 5.79058 4.74109 4.76624 4.80969 4.7574 4.76507 4.79131 4.79444 4.753475 5.35026 5.78857 5.80982 4.75939 5.01241 4.84473 4.94204 4.7751 4.75399 5.9553 5.8685 5.74895 5.76948 4.76299 4.96694 4.72639 5.73947 5.05142 5.60185 4.84673 4.75187 4.86011 4.72872 5.72724 4.74512 5.76531 5.60859 5.43318 4.96428 4.81401 4.72479 4.71351 4.66198 4.77486 4.90372 5.1127 5.7254 32065 Hydroxyurea DR-anti-DNA-Ds-Nd-Rr 3.132375 2.99799 2.60206 3.28275 2.60206 3.11337 3.251775 3.51307 3.161265 3.27833 2.60206 2.60206 3.437945 3.01482 3.042795 2.75592 3.079695 3.22669 3.28494 3.34084 3.44203 3.32759 3.06196 3.015655 2.93966 3.11303 3.054405 2.90703 2.60206 3.27225 2.863605 2.70457 4.34364 3.06002 3.748215 3.64461 3.29104 3.113275 3.10996 3.50609 2.93662 3.57237 3.9438 2.60206 2.6999 3.09308 2.70479 3.236895 4.812635 3.65985 3.417025 3.40762 3.03652 3.09959 2.60206 2.84771 2.68004 2.71005 2.75423 2.90398 32946 Methyl-GAG 5.180315 4.44037 4.861245 3.60524 4.145985 4.559805 4.3326 4.24154 4.359695 4.164415 4.5282 5.145865 4.73195 4.60437 5.27405 4.38795 4.4467 4.56827 5.16497 4.05534 4.99681 4.771385 5.19708 5.0738 5.00607 4.009375 5.35825 5.178375 5.28506 5.144445 3.41281 4.077335 5.23842 4.77001 4.929015 5.709105 4.94414 3.93652 3.56963 5.00883 4.005895 5.56136 4.54262 4.18242 3.845375 4.51352 5.28664 4.82297 4.78453 4.96274 4.7059 5.16127 3.57429 4.40893 4.63526 4.62345 4.86709 4.83654 3.57528 5.72034 33530 33530 6.40956 5.69468 5.65699 5.72533 5.70272 6.20184 NA 6.34463 5.99107 5.59174 5.68368 5.689605 5.79453 5.546875 6.37244 5.64741 5.68268 6.18795 6.27614 5.75341 6.06844 5.321655 5.64712 6.5323 6.32575 6.13782 6.09961 6.539375 6.44578 6.42353 6.15789 5.6018 6.51825 6.401245 6.57317 NA 5.78453 6.008075 5.693705 6.06754 6.51601 NA NA NA 5.83292 5.71745 5.56113 5.519315 6.637715 6.50469 6.0212 6.52601 NA NA NA NA NA NA NA NA 34445 34445 4.77655 4.6848 4.61299 4.67931 4.766515 4.78142 4.72626 4.74211 4.72644 4.59579 4.58379 4.41723 4.70062 4.64366 4.94212 4.63839 4.62307 4.74296 4.98573 4.4703 4.6446 4.73314 4.31332 4.75898 4.71179 4.710855 4.622 4.77755 4.89882 4.78354 4.83723 4.3574 4.81572 4.71307 4.6413 4.70986 4.7339 4.74012 4.52924 4.61556 4.748965 4.79127 4.80987 4.610165 4.7047 4.69764 4.76549 4.74971 4.63462 4.54285 4.718915 4.646175 4.828215 4.78627 4.74793 4.442165 4.74733 4.708525 4.82787 4.682545 34462 Uracil mustard A7-ALK-A7-C2 4.86274 4.37033 4.03085 4.26535 4.13087 4.8651 4.69077 5.14307 4.90127 4.61669 4.02987 3.95266 5.4713 4.841935 4.59917 4.324905 4.56507 4.82041 4.869305 4.80155 4.923445 4.14579 4.13753 4.28475 4.26032 4.26727 4.0552 4.0572 4.08996 4.2966 4.0924 4.24961 5.63377 4.334015 5.77502 5.843475 4.34945 5.01888 4.11117 5.44485 4.717415 4.98714 5.50669 3.97048 4.239595 4.24357 4.16649 4.33344 5.772725 4.35928 4.75422 4.566495 4.26397 4.662135 4.04838 4.048075 4.19475 4.22775 4.2162 5.077 34821 34821 4.78721 5.1097 4.74849 4.73751 4.75366 4.75992 4.7852 4.73895 5.75357 4 4.361845 4 4.66445 4.41178 4.79414 4 4.59694 4.72884 4.69905 4.70918 4.47625 4.71635 4.52441 4.76134 4.77186 4.96637 4.76063 4.73003 4.76332 4.71891 4.67541 4.63581 5.65661 5.46317 5.49693 5.55157 4.74091 4.74624 4.23761 4.84749 4.80389 4.81478 4.77752 4.70604 4.81414 4.52206 4.88897 4.7158 5.59172 4.92123 4.84574 4.71741 4.75895 4.627215 4.73872 4.63989 4.79173 4.84038 4.78842 5.41655 36354 Benzo[a]heptalen-9(5H)-one 7.433255 7.316955 7.927185 8 5.61685 7.65443 7.68347 7.99699 7.7244 7.568395 5.86378 7.72722 7.734425 7.38103 7.20876 7.371235 7.94871 7.53125 7.35726 7.933425 7.78014 8 7.63018 7.814425 8 7.494335 8 8 4 7.454985 7.29313 7.49666 7.93989 8 7.53655 6.58992 6.732205 7.303105 7.37036 7.35772 7.75704 7.334905 7.10295 5.3184 6.44956 7.47249 7.822025 7.11078 8 7.6654 7.408275 6.860735 8 7.72115 7.742565 7.59565 8 8 7.45477 4 38270 C 7.60561 7.579715 7.726685 7.59518 7.51009 7.635285 6.846315 7.70073 7.612695 7.29863 7.25391 7.55018 7.4158 6.89248 7.24597 7.28856 7.7055 7.56725 7.39882 6.80272 7.6309 7.39783 7.146445 7.514025 6.98008 6 7.46991 7.48805 7.42581 7.25513 7.27615 6.51504 7.48446 7.411315 7.558965 7.50707 6 7.34532 6.74069 6.6345 7.27087 7.20914 6.41643 6.40948 7.390235 7.47342 7.488295 7.57708 7.42061 7.46858 7.33208 6 6.69676 6.99513 7.20278 7.43558 7.06849 6.95128 7.69481 6.90845 38535 38535 5.71347 6.29384 4.83126 4.71754 5.711 5.35359 5.6533 4.78514 7.223715 4.64516 5.65911 4.71382 4.71815 4 6.035685 4.7608 4.823 4.755 4.70645 4.67764 5.72711 5.75371 5.27772 5.88871 6.64425 5.81103 5.17495 5.43911 5.93323 5.42275 4.77607 4.68285 6.11919 6.52648 5.82985 5.27484 4.76887 5.67848 4.638515 6.40505 5.757485 5.86492 5.75492 5.69197 5.67904 4.687235 5.78697 4.7672 6.103725 6.22047 6.51905 5.66056 4.80778 4.76181 5.2236 4.63866 4.8425 5.35971 5.70819 5.94773 38721 Mitotane 4.67484 4.750645 4.72775 4.70961 4.71785 4.70822 4.721315 4.74036 4.752085 4.73797 4.68429 4.6957 4.70447 4.66079 4.79026 4.682 4.72585 4.70905 4.71277 4.7036 4.69137 4.781775 4.74945 4.805805 4.699065 4.73028 4.72622 4.73399 4.72314 4.687655 4.70514 4.6497 4.67341 4.72203 4.73008 4.7009 4.698405 4.70494 4.663655 4.7545 4.843485 4.717225 4.69127 4.682335 4.7063 4.71693 4.70069 4.72537 4.62681 4.71744 4.71504 4.71429 4.668625 4.68972 4.70349 4.745695 4.741315 4.74631 4.85124 4.7885 40341 40341 5.767755 5.72512 5.72272 5.74751 5.73746 5.84618 5.79413 5.75512 6.10768 4.83879 5.72078 4.93788 5.45623 4.87785 5.96556 4.81673 5.56438 5.754 5.76196 5.22759 5.76978 5.75387 5.55594 5.87186 5.83526 5.81591 5.42838 5.80877 5.78885 5.77065 5.71574 4.90876 6.69824 7.07286 6.47477 6.65002 5.83539 5.786 5.456995 5.75348 5.79495 5.74383 5.78197 5.73203 5.79596 5.61845 5.76948 4.95587 7.12121 6.37338 5.76352 5.71609 5.13605 5.30884 5.78402 5.65363 5.73015 5.73045 5.76282 6.13708 40665 9H-Purine 5.82638 4.57687 6.303575 5.20607 4.34407 5.35989 5.575 5.53051 4.93174 4.98847 5.076195 4.86954 5.73977 5.84071 5.87654 4.22509 5.34778 4.49515 5.26806 5.46927 5.25681 5.01503 5.556555 5.29067 4.32135 5.11753 5.23611 5.309505 4.784865 5.44744 4.79455 5.52309 5.51599 5.17128 5.34994 5.815605 5.78497 5.1469 NA 5.20775 5.55475 5.60306 5.01637 5.21827 4.59978 4.68037 5.105705 5.72514 5.03734 5.52587 NA 6.73864 5.81844 5.62791 6.10553 5.70583 5.82277 5.56385 5.07512 5.26859 43486 Aporphine-2 4.184255 4.17548 4.11555 4.18786 4.10281 4.07681 NA 4.12986 4.15305 4.12018 4.030315 4.24299 4.117645 4.234545 4.435595 3.98603 4.16699 4.20245 4.12302 4.14079 4.13437 4.06626 4.07826 4.567965 4.18778 4.13293 4.22072 4.23133 4.178285 4.48323 4.115635 4.03797 4.10944 4.167455 4.16044 NA 4.412745 4.08956 4.27148 4.18824 4.23295 NA NA NA 4.15837 4.26705 4.20871 4.0524 4.180895 4.14175 4.20941 4.137275 NA NA NA NA NA NA NA NA 44185 44185 7.86956 7.11065 7.272105 7.37435 7.422825 7.519575 7.54579 7.202195 7.63487 7.5248 7.15558 7.41452 7.5199 7.38511 7.43836 7.511715 7.37299 7.44715 7.21006 7.40753 6.953845 7.499185 7.49453 7.594805 7.5083 7.065485 7.48498 7.35112 7.863895 7.47385 7.4366 6.78116 7.548455 7.591805 7.585005 7.7604 6.93056 7.48093 6.91923 7.18341 7.511105 7.51439 7.26065 6.96452 6.59761 6.786705 7.81969 7.20531 7.621275 7.51476 7.48088 6.369335 7.42242 7.05263 7.96405 7.24171 7.43644 7.54753 6.518855 7.31566 45388 Dacarbazine 5.03165 4.309765 5.04599 4 4 4 4.51867 4.4711 4 4 4 4 4.091295 4.50618 4.36744 4 4.33988 4 4.17794 4.25864 4.140835 4 4.22552 4.40644 4.247 4 4 4.20745 4.493325 4.323695 4 4.71159 4.985745 4.829255 4.6613 4.66638 4.52733 4.03198 4 4.66414 4 4 4.13644 4.363905 4.2633 4 4 4 4.823345 4.74119 4 4.18391 4 4.083935 4 4 4.50374 4 4 4 46061 Phenothiazine 5.13277 5.62158 4.95445 5.73504 5.73645 4.78907 5.73873 5.67781 4.8815 4.8565 4.81744 4.8702 5.35488 4.89602 5.13925 4.79992 5.23663 4.98597 4.886 4.85006 5.25616 5.65301 5.418235 5.07381 4.97261 5.09537 5.28869 4.858695 4.85864 4.79758 4.96964 4.84214 4.95242 5.51514 5.31193 4.9465 5.28294 4.88507 4.867825 4.96276 5.389745 5.100665 4.9096 4.85378 5.54132 4.81769 5.45754 4.87705 5.24955 5.196105 NA 4.93724 5.32575 4.78393 5.76914 5.36215 5.47507 5.44354 4.83845 5.00045 49842 Vinblastine-sulfate TU-TU-Tu 9.60206 9.60206 9.52556 9.60206 9.15739 9.504695 9.48267 9.60206 9.60206 8.793 8.00402 9.14282 9.60206 9.590345 9.064565 9.15317 9.60206 9.60206 9.13841 9.60206 9.60206 9.60206 9.21101 9.60206 9.60206 7.55309 9.60206 9.60206 6.405 8.89731 8.9645 9.60206 9.46722 9.60206 9.54935 9.60206 6.83573 9.11524 8.6368 8.29125 9.20294 9.36049 8.03202 7.77269 9.49692 9.31316 9.60206 5.603955 9.60206 9.48665 9.60206 6.559005 9.60206 9.60206 9.26707 9.60206 9.60206 9.60206 9.60206 5.60206 51143 Pyrazoloimidazole DR-anti-DNA-Ds-Nd-Rr 2.530925 2.554475 2 2.86021 2.08578 2.64052 2.73587 3.278255 2.42043 2.73216 2.519 2.35323 2.8376 2.423925 2.31896 2.34989 2.47365 2.79036 2.551275 3.37329 2.99364 2.610275 2.412115 2.493355 2.34619 2.39815 2.49816 2.32535 2.12674 2.77691 2.136165 2.25393 3.50623 2.42293 3.33369 3.04873 2.60847 2.663325 2.7241 3.36075 2.68929 3.02022 3.335395 2 2.177695 2.30808 2 2.43236 3.38347 2.81238 2.895575 3.11314 2.29612 2.51147 2 2 2.404955 2.36529 2.31468 2.48243 51148 Cadmium 4.58631 5.213035 5.03778 6.45386 4.91131 5.6901 4.1075 5.138635 6.29913 4.4172 4.997 4.26796 5.934785 4.11055 4.83145 4.25083 5.00349 4.83845 5.08343 4.10538 4.88789 4.23031 4.11034 4.25502 4.69235 4.237565 4.96995 5.09927 5.06554 3.93065 5.06313 4.97084 4.94925 4.80011 4.83178 5.2106 4.09212 4.21328 4.853775 4.957555 4.81967 5.03868 4.06797 3.99549 4.69946 4.96032 4.89227 3.99294 4.74837 5.56336 5.0275 3.88479 4.97663 4.72064 4.77076 4.92219 5.11492 5.09963 5.00785 5.00468 52745 52745 5.7279 5.6917 5.82403 5.75984 5.74116 5.73662 5.5857 5.67409 6.33131 5.44904 5.61174 5.60745 5.46758 5.14802 5.6382 5.76531 5.4888 5.77193 5.79043 5.44745 5.67518 5.54046 5.646025 5.67848 5.6911 4.91646 5.66086 6.51034 5.80157 5.60968 5.84932 5.50896 5.8052 5.76471 6.22465 5.7691 4.85744 5.7809 4.914 4.80503 5.116125 5.39779 5.42366 5.11611 5.76645 5.32235 5.80477 5.67985 6.66503 5.91826 5.86241 5.68793 5.64731 5.73313 5.7991 5.75006 5.76008 5.75325 5.74717 5.78516 53396 Actodigin 5.51325 5.697205 4.48387 5.08601 4.610575 4.74271 NA 5.17469 4.82008 4.75725 4.66417 4.58278 5.44824 5.9565 5.653425 4.72873 5.173685 5.24038 5.085925 5.53642 6.36872 4.42856 4.30103 4.78502 4.71799 4.67651 4.788175 4.413195 4.47268 4.64657 4.6923 4.30103 4.591865 4.68253 4.76905 NA 4.441375 4.85874 4.86506 7.448945 5.28522 NA NA NA 4.512475 5.070745 4.83862 4.30103 5.24311 4.83705 4.998615 4.65271 NA NA NA NA NA NA NA NA 56030 Piperazine 7.36552 7.68137 7.52277 7.915 7.37709 7.13133 8 8 7.90141 7.39064 5.993095 7.05335 7.53378 7.80636 7.500025 7.11117 7.68659 7.34898 7.1021 8 7.769195 7.53837 7.20541 7.45315 7.5161 7.626985 7.63565 7.8926 5.61287 7.25603 7.29638 7.39324 7.30169 7.54108 7.01556 7.52487 7.29641 6.954305 7.53804 8 8 8 8 7.605885 7.46967 7.09814 7.73507 4.32908 7.587035 7.29817 7.7273 8 8 7.7093 7.35861 7.84175 8 8 7.44334 4.763205 56410 Porfiromycin A2-ALK-A2-C2-Re 5.817545 5.33731 4.85471 5.70779 4.861285 6.05217 6.182065 6.2239 5.149235 6.34561 4.66881 5.1687 7 6.441165 4.864365 5.61831 5.80833 5.82612 5.300955 6.28128 5.46823 5.465775 5.46312 5.45365 5.53024 5.259955 4.853285 5.0294 4.94665 5.15494 4.93901 4.9955 5.70109 4.77805 6.16626 6.63448 4.76919 6.060835 5.24486 5.73578 4.932985 5.75122 6.32652 4.87799 4.97921 5.08703 5.31908 4.99265 6.13311 5.08124 6.15684 4.51405 4.95101 6.591095 4.392485 4.75949 4.88399 4.905395 4.914535 5.03553 58368 733-2052 4.84528 4.62363 4.64253 4.72142 4.68295 4.5931 4.86497 4.7971 4.68977 4.72514 4.565415 4.30753 7.5375 4.23454 4.562535 4.250565 4.65133 4.73128 4.59239 4.76122 4.37415 4.69563 4.45425 4.87553 4.67839 4.62975 4.86119 4.41635 4.64188 4.34897 4.33147 4 4.65451 4.66848 4.58645 4.68725 4.60493 4.55415 4 4.3594 4.4252 4.68945 4.73426 4.23703 4.60084 4.52982 4.91959 4 4.71845 4.71112 4.51037 4 4.81904 4.45392 4.67085 4.3963 4.83497 4.68834 4.66531 4.73589 58514 Chromomycin 11.80837 11.86394 11.86111 13 9.96846 11.38159 NA 11.80437 11.423535 10.40196 9.717455 10.53517 12.013925 11.61359 10.954525 11.776575 11.95937 12.62522 11.835385 11.32633 11.838375 10.280975 11.28212 10.19298 9.78317 9 10.41129 10.735845 9.81304 10.44762 9.74859 9.058895 11.11973 9.795905 10.309695 NA 9 9.82842 9.97516 11.307925 11.910695 NA NA NA 9.66541 11.735575 11.64037 9.818535 10.0145 12.16724 12.54706 10.14534 NA NA NA NA NA NA NA NA 59220 59220 7.38901 6.35795 6.23575 6.39022 6.72957 7.02521 6.51424 6.512565 6.79867 7.91983 5.86735 7.43731 8 6.4475 5.95083 6.79418 5.784055 7.19121 7.41412 6.88725 7.37545 7.23473 6.98069 8 7.3624 7.42484 7.47656 6.22022 5.90841 7.17147 6.904325 6.01059 7.08541 7.35466 7.37141 7.37899 7.39822 7.0695 6.25893 6.963475 7.45376 7.279175 7.6052 5.91316 6.05327 7.18248 7.17075 5.91835 7.18661 8 NA NA NA NA NA NA NA NA NA NA 59729 Sparsomycin 6.02106 6.33855 5.92259 5.98235 6.03275 6.179375 NA 5.95436 6.11281 6.004015 5.778675 6.17818 6.31192 5.890165 6.74367 6.32421 6.53248 6.38799 6.57338 6.36475 6.07938 5.73381 5.865245 5.71437 5.653385 5.735415 5.8732 5.88076 6.62107 5.86082 6.229735 5.89021 5.9463 5.872375 5.70994 NA 5.77719 6.122595 6.33244 5.81977 6.08109 NA NA NA 5.922875 6.010335 5.85997 5.637845 5.92595 5.78391 5.72286 5.90438 NA NA NA NA NA NA NA NA 61586 61586 0.38553 0.15689 -1.33975 -0.24906 -1.52768 -0.50829 NA -0.11607 -0.64184 -0.61829 -1.36349 -1.31926 0.60714 0.501695 0.2477 -1.337805 -0.28648 -0.6665 -0.41832 0.5885 0.65714 -1.923175 -1.16917 -0.50885 -0.44366 -1.01225 -0.66249 -1.3382 -1.64786 -0.33324 -0.77829 -0.83948 -1.34151 -1.0953 -0.87088 NA -0.387015 -0.28067 -0.20313 1.689765 0.23224 NA NA NA -1.15498 0.020315 -0.87137 -1.26284 -1.07014 -1.214705 -0.51185 -0.380275 NA NA NA NA NA NA NA NA 63701 B181008 7.52485 6.99774 7.44113 7.13644 7.23113 7.30702 NA 7.49237 7.662365 7.36164 7.08141 7.17508 7.6955 6.712285 7.11341 6.9133 7.46274 6.9727 7.62095 7.34562 7.11782 7.59931 7.18435 7.82719 7.5701 7.51302 7.33001 7.56096 7.45195 7.35039 7.21938 7.36009 7.59084 7.59573 7.61826 NA 7.14041 7.22676 6.90729 7.265515 7.57382 NA NA NA 7.19287 7.31646 7.77105 6.83491 7.75305 7.48655 7.71514 7.60556 NA NA NA NA NA NA NA NA 63878 Cytarabine (araC) DP-anti-DNA-Ds-Dp-Di-Rs 6.72091 5.04772 3.30103 4.97543 3.30103 6.663955 6.840925 5.904075 3.30103 6.896835 3.30103 3.30103 7.28399 6.86757 5.29016 5.50398 3.30103 5.44811 5.61782 4.92001 4.523925 3.30103 3.30103 6.79239 4.17941 3.30103 3.30103 3.30103 3.30103 6.174885 3.30103 3.30103 7.30103 3.79032 7.30103 7.07069 5.57136 5.70015 5.175005 6.01952 3.30103 6.371995 6.6703 3.30103 3.30103 3.30103 3.30103 5.04239 6.7785 3.30103 6.909695 5.9022 3.64191 5.666245 3.30103 3.30103 3.805865 5.34402 3.30103 3.30103 65346 7H-Pyrrolo[2 7.57075 7.0082 7.63637 6.99755 6.98517 7.06788 NA 7.49231 7.48171 7.20609 6.93397 6.94492 7.26036 6.95511 7.405355 6.72572 7.37748 6.91745 7.059145 6.80138 6.841795 7.38272 7.26296 7.60716 7.53318 7.40317 7.26558 7.42004 7.26398 7.44666 6.90085 7.6939 7.63012 7.44841 7.56266 NA 7.30151 7.32664 6.827675 7.569215 7.42679 NA NA NA 6.969295 7.11034 7.54795 7.38895 7.69642 7.15809 7.29683 7.47789 NA NA NA NA NA NA NA NA 65381 Acetylenedicarboxamide 5.37575 5.09664 4.87659 4.793335 5.04883 4.095605 NA 4.84765 4.84227 4.12214 4.730955 3.727195 4.4715 4.21451 5.77404 3.911135 4.35099 4.50147 3.92389 4.84493 4.714765 4.74877 4.061885 4.78647 5.48365 4.57608 4.32221 4.633345 4.507665 5.03745 4.04603 3.93998 5.67401 5.538135 5.40783 NA 4.66376 4.7991 4.395535 4.9569 5.15882 NA NA NA 5.333195 4.29801 4.8257 4.74144 5.76046 5.56249 4.67075 5.01188 NA NA NA NA NA NA NA NA 67586 2-Naphthacenecarboxamide 6.18603 6.09519 6.66337 5.63911 5.775 4.47102 6.27839 6.55071 4.69177 4.29656 4.78089 4.56746 4.60219 6.27319 5.88501 4 5.24788 5.51359 5.95664 5.43085 6.15875 4.34441 4.193585 5.95972 6.3651 4.44661 4.3378 4.44662 5.063825 6.03891 4.29578 6.1928 6.6061 6.31606 6.46866 6.50086 6.32211 6.08492 4.03616 6.30226 6.285525 6.196465 4.50018 5.63926 5.82712 5.763255 4.67684 4.70949 6.63132 6.56512 4.17956 5.625 5.46577 5.89726 6.05364 5.70037 6.34462 6.40646 5.17357 5.26974 68075 Thalicarpine 5.108555 5.01882 5.028635 5.10415 5.03349 5.01127 5.79945 5.02039 5.00621 4.964735 4.89713 5.061765 5.060785 5.042415 5.37636 4.75467 5.121705 5.12159 4.99124 5.01955 5.10669 5.2699 5.13015 5.20772 5.0497 4.98859 5.10625 5.042535 5.03015 5.08966 4.98528 4.79486 4.96525 5.33406 5.10319 5.293565 5.24252 4.818635 5.011455 5.117905 5.22483 5.186985 4.97342 5.108785 5.13055 4.89098 5.247225 4.83426 5.19034 5.0719 4.84688 4.94121 4.95322 4.765175 5.137155 5.2199 5.169975 5.13215 5.186435 5.02957 68091 Ethylene 5.238735 5.73772 4.72703 4.74732 4.82345 4.77236 5.48537 4.76177 5.74481 4.68355 4.9301 4.75806 4.69249 4.75269 5.71963 4.73563 4.83229 4.76179 4.75828 4.74609 4.74345 4.7171 4.767225 5.19679 5.742 5.42885 4.75032 4.99062 5.5983 5.41059 4.73515 4.74956 5.88691 5.62099 5.7204 5.75922 4.74272 4.69376 4.744335 5.70047 5.261 4.75502 4.99367 4.84376 5.07954 4.7001 5.79043 4.75732 5.68376 5.74168 4.92569 5.15795 4.7711 4.76151 4.7221 4.61869 4.74305 4.81889 5.44225 5.71451 69187 AT 6.54129 5.77998 5.66653 5.91943 5.54925 6.414665 NA 5.91305 6.10223 6.61613 5.94403 6.57287 7.50251 5.90869 6.14922 6.10244 5.93251 6.16321 6.43314 6.278265 6.22057 6.64759 5.54878 7.37913 7.054325 6.615815 6.71699 6.32419 6.53737 7.03202 6.5347 6.05808 6.974725 6.78001 7.50116 NA 5.78433 6.4634 5.88913 5.929675 6.32154 NA NA NA 5.726945 5.84569 6.61563 5.914255 6.336665 6.44974 6.52579 6.82837 NA NA NA NA NA NA NA NA 69603 Quinoline 6.34829 5.682585 NA 6.55413 6.24095 6.47244 6.36466 6.41074 6.61352 6.11431 6.29966 6.19604 6.45125 6.347025 5.96877 6.15964 7.281 6.42371 6.26416 6.45984 6.64154 6.48484 6.12593 6.37489 6.47373 6.43777 6.53464 6.60465 5.62838 6.12561 6.04237 6.34696 6.45918 6.4354 6.29766 6.336415 6.53325 6.15782 6.33878 6.20551 6.43003 6.31959 6.32465 5.57948 6.29037 6.35158 6.5633 5.91449 6.549335 6.3478 6.39612 6.6138 6.22947 6.27928 6.19273 6.49936 6.66364 6.70964 6.24584 5.74841 70092 Purine-6-thiol 6.42266 5.207275 5.16612 4.87656 4.760845 5.318915 6.192055 5.68735 5.472405 4.325965 4 4.697425 5.114045 5.691285 5.89545 4.109945 5.39123 5.0084 5.24938 5.394585 5.34969 5.37328 5.3884 5.43911 5.158735 5.229895 5.07154 5.37896 4 5.426655 4.88037 6.08771 5.608335 5.737385 5.565285 5.518565 5.29275 4.5925 4.20071 5.5217 4.42241 5.43855 5.074365 5.60685 5.188315 4.23873 5.207375 5.024735 5.39897 5.43059 5.61186 5.268305 5.510155 4.71626 5.078545 5.178315 5.86426 5.8949 4.836345 4.326855 71261 beta-2'-Deoxythioguanosine DI-anti-DNA-Di 6.4486 5.915405 5.89644 5.49626 5.03742 5.94311 6.44944 6.42899 6.10945 5.428695 5.979 5.24761 6.2561 6.21888 5.638575 4.08095 5.419325 5.04798 6.12856 6.09513 6.174795 5.980055 5.836725 6.292585 5.79937 5.86085 5.7521 6.13194 6.16372 6.2782 5.3426 6.296725 6.551545 6.26302 6.43124 6.90309 6.122965 5.888745 5.40616 6.24642 6.197005 6.51394 6.0229 6.440945 5.35516 4.88543 5.68949 6.245085 5.6833 6.37419 6.26962 6.22943 6.15476 6.422305 6.204455 5.08475 6.31958 6.37929 5.39462 5.55614 71795 6H-Pyrido[4 6.26602 5.79167 5.60408 5.82492 5.834245 6.26781 NA 5.821395 5.95406 6.330185 5.981865 6.453775 6.85299 5.967915 5.87753 6.05084 5.79521 5.98783 6.148015 6.10553 5.93937 6.22595 5.544615 6.526285 6.43603 6.36134 6.29898 6.00497 6.07193 6.37269 6.03932 5.85691 6.35972 6.36011 6.55665 NA 5.722885 6.1056 5.87156 5.8944 6.16021 NA NA NA 5.69783 5.86586 6.193495 5.88336 6.06101 6.18208 6.17807 6.263845 NA NA NA NA NA NA NA NA 71851 alpha-2'-Deoxythioguanosine DI-anti-DNA-Di 4.622035 3.64714 3.76623 3.503095 2.52703 3.72424 4.04288 4.25539 3.79296 3.60128 3.59563 3.41642 4.07296 3.868585 3.49773 2.78076 3.36282 3.50701 3.65685 3.94538 3.71921 3.77472 3.911365 3.93725 3.597105 3.84661 3.70449 3.942565 3.90514 3.92591 3.7027 4.25192 4.63924 4.18072 4.33 4.43824 3.857615 3.56477 3.668 3.94547 3.71515 3.923245 3.752645 4.027715 3.586495 3.397955 3.75874 3.850535 3.78296 4.55772 3.96448 4.28146 3.828015 4.09204 3.602615 3.325165 3.69371 3.72287 3.09968 3.94111 72055 Sulfonium 5.54301 5.06999 5.3041 5.367 4.97026 5.35346 5.2894 5.19406 5.4729 4.93856 5.31647 4.85835 5.21025 5.3389 5.71181 5.09409 5.24623 5.24926 5.17451 5.29545 5.18022 5.467005 5.36118 5.205955 5.035475 4.81488 5.47404 5.32796 5.21678 5.35251 5.79555 4.9762 5.5262 5.40191 5.306045 5.06094 4.91839 5.411205 4.85336 5.80366 5.5803 5.77237 5.34075 5.50229 5.37603 5.750505 5.88995 5.11398 5.52156 5.38287 5.04455 4.356005 5.80157 5.79397 7.90722 NA 5.47367 5.91069 5.6599 6.28683 72151 Coumarin 5.22464 4.98076 4.81833 5.151245 4.787705 5.76745 5.55923 5.698885 6.712975 5.45558 5.15004 4.77831 7.77443 5.6946 4.75899 5.03913 5.36092 5.05402 5.30033 6.075335 5.34314 5.321995 5.68253 4.38992 4.80141 5.058955 5.14037 5.546445 4.81264 5.12714 4.8395 5.92983 6.08044 4.5953 6.49216 6.46103 5.99283 5.12159 5.69431 6.32552 6.12165 6.56002 6.38488 5.62212 5.18013 5.46805 5.70235 5.54668 5.804365 5.1413 5.48823 5.08228 4.75399 6.11409 4.532875 4.544125 4.951935 4.96457 4.924725 5.27566 73306 73306 5.48188 4.62474 4.26394 5.28902 4.36583 4.8777 4.44522 5.2756 4.72747 5.25928 5.03875 4.59469 5.45451 4.911835 4.20848 4.45378 4.11152 5.21752 4.757155 5.54167 5.15757 5.12739 4.65617 5.29695 5.16272 6.09443 5.18066 4.05562 4.96507 5.22474 5.03412 4.70111 5.57031 5.3507 5.35708 5.06972 5.34455 4 4.23737 5.2585 5.06337 5.18452 5.2508 4.65111 4.22844 5.12113 5.13036 4 5.58957 4.50326 5.04732 5.79463 4.77674 4.867275 4.45016 4.59375 4.24877 4 5.323605 5.098385 73735 Benzoic 6.0195 4.497535 4.72716 4.67083 4.517505 4.86867 4.520535 5.95338 5.056995 5.329245 4.158345 4.7931 5.74205 5.07976 4.56898 4.912705 4.650855 5.498305 4.707745 4.88021 5.233785 4.512155 4.80664 6.100175 5.12443 6.126135 5.122595 4.899175 4.58733 5.0905 4.72222 4.84825 5.723885 6.02772 5.986995 6.13558 4.94563 4.80588 4.326295 5.19296 4.699605 5.391575 5.059275 4.261385 4.67989 4.86485 4.15321 4 5.798765 5.55507 5.29403 4.335105 5.69782 5.06294 4.86281 4.94647 5.0659 4.998615 4.80045 4.952135 73754 Fluorodopan A7-ALK-A7-Cp 3.52105 3.47298 3.32135 3.384085 3.37147 3.464185 3.43197 3.49273 3.86595 3.25237 3.317755 3.26001 3.710065 3.28443 3.88863 3.21913 3.36151 3.40326 3.48834 3.364365 3.462265 3.368365 3.44127 3.38367 3.48988 3.37424 3.31629 3.32045 3.46658 3.39682 3.347 3.26235 4.09172 3.349385 4.23216 4.099365 3.2466 3.38608 3.30275 3.46699 3.566645 3.35369 3.66952 3.31987 3.29326 3.20089 3.38805 3.28227 4.17373 3.52867 3.5697 3.33898 3.43245 3.26263 3.297435 3.14825 3.3895 3.3967 3.50527 3.55249 77036 Fangchinoline 5.0898 4.53437 4.60256 4.98137 4.58155 4.54437 NA 4.58089 4.596425 4.5578 4.58754 4.437655 4.5989 4.414575 5.22287 4.32884 4.555355 4.66824 4.51986 4.54826 4.753665 4.69566 4.65051 4.95486 4.77983 4.76847 4.691945 4.64243 4.62481 4.60774 4.59475 4.39958 4.56373 5.17336 4.94522 NA 4.68436 4.58057 4.60842 4.688155 5.03514 NA NA NA 5.050715 4.388035 4.778755 4.36787 4.73613 4.76414 4.53027 4.52458 NA NA NA NA NA NA NA NA 77037 Tetrandrine 5.17528 5.02949 5.07242 5.119355 5.08176 5.00716 6.04063 5.0217 5.101 5.06419 5.0119 5.07416 5.1094 5.04624 5.2873 4.9571 5.14213 5.121925 5.10434 5.05385 5.14997 5.276965 5.24068 5.31884 5.13523 5.09333 5.15846 5.12576 5.12191 5.09106 5.057735 5.017445 5.18644 5.641935 5.2369 5.68968 5.197325 5.03493 5.08763 5.24692 5.25082 5.173485 5.072665 5.02764 5.15143 5.01774 5.26062 4.997505 5.11835 5.19247 5.081825 5.02533 5.07862 5.10162 5.178185 5.03546 5.358325 5.184195 5.12615 5.02147 79037 Lomustine (CCNU) AC-ALK-A6-C2-Ca 4.99879 4.1155 4.09856 4.19847 4.14139 4.13882 4.22347 4.85028 4.5228 4.23157 4.03312 4.090615 4.49644 4.088255 4.284105 4.2431 4.398775 4.44135 4.615395 4.47376 4.6618 4.21249 4.11322 4.36655 4.46376 4.52626 4.125935 4.12501 4.13576 4.21498 4.19097 4.054585 4.85815 4.64631 4.71651 5.01316 4.08089 4.28079 4.099385 4.32471 4.189735 4.56131 4.165975 4.11268 4.16329 4.17487 4.18992 4.04294 4.809555 4.750115 4.29629 4.22503 4.16718 4.12049 4.304055 3.92932 5.20372 4.249515 5.27857 4.44571 80466 1H-Naphth[2 7.08272 6.90953 6.94858 7.42456 5.99601 7.45448 6.50802 6.79282 7.71317 6.96712 7.0532 6.58943 6.95364 6.82535 6.10249 7.13657 6.45283 7.29511 8 6.37585 7.48172 7.7688 6.96778 7.46071 7.24633 6.5091 6.68784 8 7.37959 7.41004 7.4783 6.44397 6.64621 6.3656 7.35945 6.58398 5.88806 7.45531 6.495115 5.93222 6.091345 6.237605 6.39439 6.41375 7.48968 6.48998 8 6.45807 7.39279 7.08822 NA 5.61546 7.45764 6.69268 7.31308 6.24764 6.84609 6.78049 6.64436 7.43003 80469 1H-Naphth[2 7.15223 6.92764 6.80896 7.09957 6.57956 6.98267 6.514285 6.71523 7.73877 6.22481 6.65077 6.40734 6.48624 6.4609 6.55895 6.595445 6.43435 6.88775 7.13197 5.92825 7.37948 6.84621 6.62557 7.28715 7.35783 5.47147 7.13907 8 7.44289 7.29684 8 6.594425 7.27655 7.40405 7.27707 7.01877 5.39764 7.450525 6.21443 5.40847 6.498725 6.29323 5.58067 6.33208 7.48149 5.98679 8 6.29685 7.81255 7.308075 7.287495 4.27131 6.51926 6.41175 6.58442 5.7203 6.73082 6.64882 6.61785 7.401125 80756 Quinoline 6.210145 6.25552 6.61297 6.44629 6.102205 6.05625 6.300035 6.38839 6.51166 6.13763 5.71185 6.26749 6.40809 6.2352 5.92874 6.21654 6.43763 6.36881 6.21027 6.45023 6.47295 6.45068 6.15906 6.40763 6.20082 6.42007 6.33271 6.51767 5.15046 6.10359 6.14537 6.289415 6.33615 6.43139 6.22233 6.23859 6.03105 6.218645 6.282245 5.94322 6.37339 6.29453 6.07086 5.62295 5.17485 6.08696 6.48509 5.273325 6.44639 6.244755 6.429595 6.3966 6.26766 5.81724 6.15326 6.6581 6.806045 6.70021 6.38461 6.18314 80870 Hydrouracil 5.34962 4.45407 4 5.10903 4.98798 5.17208 4.63091 5.50484 4.649135 5.96698 4.11036 4.76794 6.33766 5.83815 4.53243 4.20251 5.12824 4.60569 5.93632 5.55952 6.70685 4.70934 6.45093 5.17124 4.51841 4.89947 4.62119 5.00838 4.228115 5.39604 4.74961 4.00258 5.452125 4.41892 4.87461 5.29841 4.96164 4.93681 6.08583 4.70246 4.42969 5.17896 5.57416 4 4.15174 4.054155 4.72203 4.09659 4.85906 4.68733 6.28402 5.17916 4.30629 5.31687 4 4.68571 4.46747 4.70561 4.60242 4 81052 Streptonigrin 5.481775 5.64575 4.74364 4.994775 4.86056 5.43061 5.53891 5.17357 5.75003 4.77705 4.80394 4.77677 4.78313 4.8124 5.889195 4.77881 4.87971 4.84738 4.82918 4.8099 4.78153 4.74838 4.766305 5.68283 5.71142 5.05509 4.79046 5.37115 5.74166 5.67165 5.35 4.78707 6.39802 5.65243 5.99658 5.627385 4.82489 4.824 4.765525 5.25348 5.41511 4.81094 5.37696 4.711 5.24142 4.6908 5.72335 4.69766 6.0177 5.72946 5.73993 4.9984 4.80983 4.68132 4.90771 4.73325 5.6727 5.71072 4.96489 5.67207 82151 Daunorubicin T2-T2-T2-Db-In 7.6018 7.26218 6.58208 7.18791 6.57608 7.18766 6.77042 7.14954 7.254545 7.240745 6.1612 6.44532 8.30103 7.627605 7.13677 7.40551 7.05513 7.57692 7.10699 7.18522 7.26399 7.09281 6.732855 7.6139 7.66457 6.103375 6.85337 6.747905 6.422155 7.24177 7.02184 6.82967 8.033835 7.362715 8.30103 8.30103 6.285415 7.44565 6.78539 7.017305 6.86563 7.57341 7.492955 6.39489 6.68602 7.44034 6.79955 6.665035 8.068485 7.57497 8.30103 5.207335 7.094955 7.006385 6.656925 6.81452 6.66057 6.77795 6.72565 7.18364 83265 Trityl-cysteine TU-TU-Uk 6.06521 6.120735 6.38804 6.31625 4.87366 5.96167 6.50906 6.20064 6.41348 6.17539 6.22188 6.352045 6.35499 5.9125 4.87024 6.14242 6.09998 6.326195 6.01027 6.51686 6.46467 5.536335 6.29679 6.37742 6.25722 6.182535 6.194725 6.123715 5.36499 6.13494 5.84148 6.229575 6.32614 6.28903 6.11597 6.41318 4.66989 6.07724 5.93825 5.838735 6.34543 6.25772 4.78876 4.69146 6.06934 5.28722 6.311795 4.82797 6.36298 6.34543 6.33946 5.308455 6.15714 5.152135 6.4022 6.23198 6.66922 6.41196 5.93241 6.2413 83292 6H-Pyrido[4 6.30583 6.015665 6.0798 6.45948 5.85093 6.26449 NA 6.28357 6.575855 6.22815 6.44542 6.25188 6.395405 6.14127 5.95962 6.15161 6.45132 6.30269 6.122205 6.51813 6.20281 6.43145 5.991535 6.25993 6.43121 6.38434 6.30288 6.47947 5.92012 6.15564 6.01775 5.928635 6.3483 6.51085 6.44481 NA 6.10596 6.61162 5.91219 NA 6.409885 NA NA NA 6.25549 6.31515 6.34127 4.55254 6.53719 6.27123 6.38572 6.57475 NA NA NA NA NA NA NA NA 85235 10.alpha.H-Ambrosa-2 5.74115 5.6751 5.3939 5.39277 5.647 5.56782 5.65251 5.74685 5.99357 5.08522 4.88747 5.3501 5.41189 4.72704 5.38742 4.92442 5.02428 4.91443 5.29072 4.99809 5.47813 5.69432 4.921705 5.77825 5.73396 5.740025 5.62678 5.62422 5.12482 5.69584 5.2747 4.47089 5.79661 5.64768 5.5857 5.821825 5.30604 5.41617 4.91726 5.61501 5.73589 5.72209 5.7617 5.5151 5.705005 5.42592 5.72622 5.37066 5.849705 5.65116 5.40714 5.85124 5.34781 5.59663 5.65943 5.5906 5.7614 5.75147 5.78709 5.60985 85700 Quinolinium 5.992965 5.070975 4.952025 5.039695 5.12253 5.163575 5.05193 5.402155 5.713115 5.028105 4.82398 5.12775 5.60486 5.327855 4.895465 5.020945 4.8135 5.461575 5.759645 5.06043 5.46784 5.15561 5.53281 5.541895 5.56557 5.006035 5.53184 6.451055 5.528605 5.83664 5.18803 5.10764 5.9832 5.759455 6.192725 5.95561 4.47045 5.15205 4.913405 5.39483 4.88698 5.48993 5.30291 4.991625 5.420055 4.85795 5.37473 4.707965 4.76929 5.26844 5.13256 4.30498 4.596805 4.492885 4.47865 4 4.517345 4.61971 5.080825 4.772035 86100 86100 5.17139 5.18288 5.09572 5.18481 5.16513 4.78352 NA 5.0812 4.9045 4.8187 4.52792 5.06883 5.05772 4.3298 5.07147 4.8656 4.89825 4.87507 4.7688 4.93372 5.19037 5.125465 4.63619 5.22434 5.088375 4.914825 5.072005 5.915145 4.799575 4.94099 4.72125 4.43565 5.11335 5.1851 5.11411 NA 4.611825 4.68026 4.903795 5.00352 5.11017 NA NA NA 5.17459 4.6264 5.134625 4.64192 5.23399 4.94262 5.0473 4.91086 NA NA NA NA NA NA NA NA 86715 86715 5.87546 5.44431 5.58251 5.77825 5.39903 5.739245 NA 5.69879 5.68545 5.507145 5.446035 5.50544 5.64625 5.554195 5.612825 5.406445 5.48169 5.610405 5.41174 5.59046 5.6203 5.53484 5.47206 5.69026 5.617595 5.791725 5.55314 5.60374 5.36089 5.57967 5.56575 5.518205 5.52951 5.85072 5.60414 NA 5.71563 5.50103 5.57159 5.660135 5.605975 NA NA NA 5.533885 5.577595 5.695495 5.49445 5.689165 5.57619 5.65111 5.823375 NA NA NA NA NA NA NA NA 87206 6H-Pyrido[4 5.605965 5.25013 5.1976 5.33573 5.48134 5.362705 NA 5.245415 5.52004 5.496955 5.3521 5.52025 5.70934 5.33907 5.23262 5.21415 5.30538 5.546655 5.35644 5.32225 5.58266 5.20088 5.299995 5.63059 5.64545 5.411525 5.329085 5.34658 5.185645 5.41843 5.25583 5.21989 5.5 5.584705 5.63677 NA 5.33816 5.445295 5.40078 5.462485 5.50272 NA NA NA 5.315 5.15259 5.65155 5.37058 5.54212 5.550775 5.639535 5.47528 NA NA NA NA NA NA NA NA 88468 ETAMYCIN 4.422345 4.353415 3.90309 4.57675 3.90309 4.03945 NA 4.29796 3.90309 4.23671 3.90309 4.16412 4.96189 3.90309 4.01667 3.911445 4.37864 4.25244 4.290295 4.03202 4.11223 4.38158 4.07372 4.55053 4.36772 3.90309 3.991765 3.96994 3.97605 4.11733 4.651785 3.90309 4.03797 4.19821 4.16 NA 3.99684 4.18854 3.90309 4.09833 3.90309 NA NA NA 4.302845 4.140875 4.16778 3.90309 4.275225 4.29526 4.85194 3.90309 NA NA NA NA NA NA NA NA 89671 Cyanein 7.75082 7.73999 7.47994 8.21969 7.58018 7.529525 7.432865 7.589325 6.842085 7.391665 7.46737 7.331695 6.918175 7.19405 7.083565 7.02867 8.03396 7.17387 7.476675 7.285935 7.56529 7.61839 7.01059 7.63906 7.53679 7.33459 7.76657 7.53791 7.48917 7.513275 7.00909 7.37582 7.4544 7.303785 7.42436 7.46233 7.597035 7.07547 7.758515 7.485165 7.81721 7.75328 6.90253 7.489865 7.599325 7.49874 7.76825 7.387975 7.05653 7.221035 7.64301 7.50996 7.28805 6.70139 7.66738 7.95833 7.45399 7.42698 7.03178 6.95301 91874 p-Benzoquinone 5.29355 5.27245 5.30417 5.30205 5.21758 5.23463 NA 5.43028 5.13228 5.23463 5.14805 5.130075 5.55045 5.2152 5.32329 5.17699 5.158015 5.332505 5.40657 5.2288 5.15707 5.101715 5.219 5.05248 5.01542 5.21028 5.20672 5.2929 4.92882 5.21267 5.07156 5.05654 5.350925 5.06607 5.197785 NA 5.25674 5.31159 5.21741 5.180265 5.05844 NA NA NA 5.20637 5.233065 5.16195 5.089805 5.3492 5.35855 5.117415 5.200655 NA NA NA NA NA NA NA NA 92937 1H-Benzo[a]carbazole-1 5.54698 5.449115 4.83349 4.816715 4.856895 4.889215 4.948075 4.84092 5.725225 4.58617 4.74936 4.6698 4.728745 4.723175 5.59453 4.693035 4.7573 4.85456 4.794225 4.753425 4.816395 4.88167 4.97384 5.439585 5.699625 5.356375 4.618585 5.115535 5.71903 5.16053 4.79743 4.77036 6.248715 5.7333 6.177355 6.1255 4.87986 4.91192 4.34523 5.413695 5.594855 5.445115 5.587275 5.395515 4.911915 4.765575 5.614775 4.7573 6.307055 5.613935 5.480755 5.28669 5.251965 4.79695 5.17171 4.73513 5.29168 5.165825 5.155835 5.484675 93134 Hellebrin 7.7896 7.66636 7.71943 8.18906 7.41989 8.4119 7.67773 7.57073 8.47622 8.25836 8.244325 7.902825 8.169135 8.03158 7.52012 7.348065 7.714425 7.621645 8.35668 8.04428 8.14302 7.657615 7.47268 8.31321 7.682545 7.710375 7.51191 8.474485 8.116575 7.866385 7.69144 7.583175 8.22897 7.51258 8.48336 8.22146 7.596485 8.236475 7.55425 7.88155 7.81136 8.34565 8.37416 8.46022 7.627955 7.65123 7.56832 7.63392 8.321965 7.71943 7.80977 7.778775 8.02816 8.57686 7.4211 8.1849 7.96962 7.65125 8.29283 7.78035 93419 Steffimycin(USAN 5.676455 6.095925 5.48649 5.845395 5.40775 5.56943 NA 5.676045 5.61631 5.417255 5.4001 5.618825 5.676215 5.391785 5.43129 5.53169 5.27536 5.48049 5.69842 5.62836 5.58683 6.01031 5.54914 5.87043 5.95354 5.5741 5.52143 6.26083 5.96281 5.82982 5.55726 5.47625 5.44656 5.24899 5.7997 NA 5.546795 5.66286 5.49498 5.853365 5.73506 NA NA NA 6.128925 5.47263 6.112795 5.395395 5.54761 5.42691 5.56662 5.414625 NA NA NA NA NA NA NA NA 93739 Basic 5.65968 5.61863 5.56413 5.89594 5.11553 5.44747 5.37592 5.37154 5.61618 5.49618 5.32577 5.39637 5.67549 6.3117 5.45341 6.23594 6.10426 6.36771 6.255485 6.28266 6.26503 5.46276 5.52261 5.46095 5.48679 4.87053 5.63017 5.57846 5.073555 5.8899 4.77136 5.54372 5.41885 5.55611 5.19479 5.31368 4.81826 6.56955 4.48792 4.77585 5.145465 5.94362 5.02873 5.03702 5.37722 5.52061 5.85206 4.89567 5.493375 5.60714 5.505335 4.93195 5.45932 5.26846 5.201135 6.30616 5.388825 5.32604 6.085635 5.997145 94600 CPT T1-T1-T1 7.63805 6.768895 6.46891 7.52587 6.685125 7.66723 7.68451 8 7.74759 7.899025 6.939955 6.769625 8 8 7.21967 7.835875 7.46352 8 8 8 8 7.256995 6.68834 7.71354 7.492425 6.85542 6.88388 6.74523 6.637095 7.59498 6.68315 7.675975 8 7.22152 8 8 7.57459 7.94061 7.6173 8 7.62289 7.67047 7.93415 5.87847 7.196695 7.885415 6.57351 6.98894 8 7.56446 8 8 7.19132 8 6.02817 6.08842 7.18153 6.83799 6.93993 7.64661 94743 Cucurbitacin 6.69548 6.4786 7.038805 6.510855 6.777 6.26225 6.400585 6.23152 6.578825 6.40829 6.50603 6 6.40474 6.576545 6.56887 6.60895 6.809625 6.613955 6.43594 6.497255 6.538365 6.480615 6.48209 6.312545 6.39899 6.297755 6.05567 6.367425 6.43107 6.21756 6.15191 6.39787 6.56622 6.35794 6 6.186585 6.493255 6.360715 6.67052 6.623975 6.717005 6.498925 6.542835 6.68402 6.463455 6.54799 6.55477 6.1465 6.50056 6.44799 NA NA NA NA NA NA NA NA NA NA 95382 "CPT,20-acetate" T1-T1-T1-Pr 5.94781 5.47425 4 5.78662 4.854675 5.87666 5.90827 6.59722 5.92278 5.95252 5.14888 5.33271 6.55725 6.56431 4.79079 6.05095 5.84844 6.56748 6.23204 6.07529 6.33359 5.439505 5.41837 5.6204 5.32843 5.18446 5.09791 5.03473 4.38251 5.59608 5.2159 5.68522 6.788625 5.5087 6.57898 6.55927 6.0749 6.22824 5.61165 5.97402 5.47535 6.24857 6.31055 4 5.29196 5.99166 4.13848 5.61418 6.376405 5.37671 NA NA NA NA NA NA NA NA NA NA 95441 Semustine (MeCCNU) AC-ALK-A6-C2-Ca 4.709235 4.34633 4.331 4.39817 4.34495 4.274105 4.39454 4.969365 4.32937 4.21672 4.092725 3.94134 4.41195 4.241385 4.40833 4.43885 4.41488 4.51967 4.575 4.56525 4.55002 4.269145 4.3448 4.38694 4.493745 4.350315 4.255275 4.35866 4.33397 4.31126 4.40211 4.03334 4.59333 4.352 4.46685 4.976345 4.28483 4.360185 4.25634 4.340715 4.369485 4.506915 4.31397 4.225315 4.32669 4.199555 4.344315 4.23392 4.38598 4.43635 4.34616 4.30776 4.33332 4.010215 4.303455 4.22446 4.430675 4.346035 4.3441 4.3144 95466 PCNU AC-ALK-A6-C2 4.33081 3.64687 3.578815 3.67647 3.40596 3.57831 3.506665 4.779115 3.634405 3.81766 2.90309 3.25923 4.09355 3.80423 3.62698 3.95497 4.126415 4.27169 4.37035 4.65021 4.293095 3.133975 3.14472 3.69978 3.78643 3.52329 3.56408 3.03849 2.90309 4.157885 3.50421 3.193175 4.04538 3.659225 4.23779 4.9526 3.12418 3.64734 3.65588 3.56692 3.616435 4.223365 3.33637 3.367195 3.460845 3.356235 3.605155 3.039855 4.12834 3.67489 3.46447 3.57617 2.99223 3.45534 3.51376 3.48949 3.712225 3.62613 3.63048 3.59435 95580 Acetamide 2.21515 2.55509 2 2.15859 2.12829 2 2.2386 2.33861 2.53919 2.30823 2 2 2.09952 2.20705 2.090045 2 2.52433 2 2 2 2.12397 2.23193 2.23421 2 2 2.214095 2 2 2.04912 2 2 2 2 2.11562 2 2.00926 2.22222 2 2 2.3211 2 2 2 2.303795 2.03724 2.02314 2.129835 2 2.44325 2.34938 2.41005 2 2.076315 2 2 2.3113 2.17779 2.123605 2 2.245525 95678 3-Hydropicolinaldehyde-thiosemi DR-anti-DNA-Uk 5.91558 5.58291 4.51154 5.948955 5.34665 6.260135 6.370795 6.19573 5.7595 5.511155 5.58851 5.54859 5.87571 5.915865 6.19273 5.57352 5.5604 5.65406 5.87705 6.18609 6.44154 5.62079 5.47385 5.62467 5.76855 5.75282 5.520695 5.739505 5.48891 6.07993 5.605305 5.34447 6.09937 5.65897 6.05118 6.38159 5.9262 5.96149 5.62905 6.0343 6.12691 6.485265 6.59117 5.35339 5.63184 5.46868 5.47619 5.54003 5.98641 6.021025 6.073475 6.08764 5.99326 6.31448 5.38168 4.46012 5.87514 5.772165 5.80064 5.46141 98542 Pseudocoralyne 3.712705 4.245455 3.52288 4.16134 3.90123 3.794275 NA 4.51385 4.9578 3.52288 3.52288 4.40111 3.81184 4.534845 3.648115 3.52288 5.51045 5.46066 5.80621 3.52288 3.978475 3.791415 3.98523 3.89648 3.69633 3.55396 3.85819 4.51814 4.597485 4.89326 3.83549 3.52288 4.31671 3.774585 3.52288 NA 3.52288 5.7544 3.52288 3.52288 3.52288 NA NA NA 4.169305 4.96551 4.73731 3.52288 4.21635 3.533585 3.76232 3.52288 NA NA NA NA NA NA NA NA 98949 9-Methylellipticine 6.050745 5.76019 5.756205 5.78047 5.76433 5.912755 5.77621 5.772895 6.00363 6.04703 5.808185 6.2705 6.424185 5.87192 5.94408 5.89775 5.78179 5.887085 6.06343 5.91937 5.90986 6.02356 5.810455 6.439335 6.44673 6.23474 6.15004 5.953075 5.95274 6.234815 5.9723 5.834925 6.433055 6.337685 6.49921 6.27666 5.78268 5.985 5.81697 5.86921 5.88764 NA 5.96412 5.41917 5.81507 5.81158 5.99772 5.86516 5.83651 5.879025 6.04498 6.26856 NA NA NA NA NA NA NA NA 99733 Reumycin 3.95141 4.349205 3.92521 4.044685 3.33854 3.88641 NA 4.411775 3.720255 4.09569 3.893 3.53918 4.51556 4.467685 4.5847 4.281815 4.561315 4.55032 4.04762 4.0042 4.16768 4.03463 4.22912 4.52668 4.17219 3.49969 4.22507 4.094515 3.8285 4.14247 4.51591 3.813735 3.66759 3.66737 3.75142 NA 4.38744 3.798905 3.994955 4.77878 4.651035 NA NA NA 4.137175 4.58225 4.239425 3.569795 4.72336 4.05701 3.65693 3.69214 NA NA NA NA NA NA NA NA 100045 100045 -0.411765 -0.62103 -0.41758 -0.38119 -0.33609 -1.10461 NA -0.3758 -0.76668 -0.55104 -0.4716 -1.24617 -0.72893 -0.452905 -0.52133 -1.254705 -1.143845 -1.022155 -0.64812 -0.628395 -1.14167 -0.54621 -1.06717 -0.60932 -0.62506 -0.61816 -0.71047 -0.73885 -0.76599 -0.601155 -0.70887 -1.27433 -0.71591 -0.50749 -0.59589 NA -0.4018 -0.85083 -1.17006 -0.41527 -1.078295 NA NA NA -0.38601 -0.5352 -0.77731 -1.02901 -0.188635 -0.76759 -0.77249 -0.68294 NA NA NA NA NA NA NA NA 100046 Elephantopin 6.13572 5.680605 5.36186 5.33692 5.763135 5.82414 NA 5.47565 6.16158 5.04163 5.41959 5.34166 5.30301 4.31875 5.823455 4.97802 4.95499 5.286345 5.41519 5.25993 5.415585 5.3623 5.28464 5.953895 6.12488 6.05294 5.40162 5.87595 5.33366 6.16203 5.34461 4.90519 6.40076 5.92439 6.09518 NA 5.31286 5.392725 5.263345 5.64416 6.20265 NA NA NA 5.71732 4.96074 6.07035 5.20167 6.28682 6.22607 5.830555 5.952095 NA NA NA NA NA NA NA NA 102004 CATHARANTHINE 4.260025 4.300255 4.36305 4.42981 4.277265 4.33114 NA 4.356075 4.3527 4.285995 4.3243 4.38452 4.27967 4.324235 4.85728 4.27631 4.30877 4.33024 4.26765 4.3669 4.30642 4.42242 4.27978 4.450375 4.38305 4.349175 4.34824 4.377 4.4335 4.34066 4.35268 4.18137 4.25781 4.36554 4.4163 NA 4.449085 4.32872 4.33316 4.67138 4.424535 NA NA NA 4.271295 4.90686 4.41506 4.348495 4.57545 4.62552 4.350665 4.341355 NA NA NA NA NA NA NA NA 102627 Yoshi-864 A7-ALK-A7-C2 3.0623 2.76817 2.64116 2.8205 2.61596 2.89733 2.837655 3.407895 2.71503 3.12944 2.648435 2.67373 3.72987 3.16803 2.81749 2.78954 2.77203 3.004655 3.0804 3.32868 2.815105 2.738635 2.769355 2.8647 2.820725 2.72767 2.72305 2.69029 2.63751 2.71121 2.60495 2.65028 3.480935 2.71813 3.656265 3.74798 2.607795 3.222425 2.76758 3.213675 2.7154 3.044135 3.342475 2.636975 2.71683 2.65857 2.76391 2.65776 3.61244 2.82238 3.183455 2.75255 2.91427 3.157585 2.537825 2.58694 2.64408 2.604045 2.82446 2.94026 102811 1H-Pyrazolo[4 6.91862 6.403475 6.9315 5.716865 5.637295 5.94025 NA 5.71552 6.74237 6.25684 7.05265 7.17095 6.98227 7.226475 7.22175 6.832105 6.45904 5.8432 6.2324 6.58653 6.26822 6.70157 7.42597 7.14741 6.81279 7.3158 6.69673 7.12964 6.256085 7.42597 6.05639 7.16544 5.49547 6.97351 5.27223 NA 7.17611 7.102975 6.254825 7.19958 6.811745 NA NA NA 5.70349 6.78899 5.74287 6.54394 7.386965 6.90656 7.170365 7.14472 NA NA NA NA NA NA NA NA 102815 7-o-Methylnogalarol 6.3736 6.53111 6.549315 6.43366 6.20955 6.42017 NA 6.59715 6.389965 6.354225 6.238725 6.54835 6.85921 6.38945 6.8339 6.492705 6.54357 6.415865 6.276515 6.50993 6.44294 6.34485 6.57894 6.69941 6.74238 6.16161 6.305805 6.453105 6.74462 6.68951 6.4309 6.22451 6.65898 6.470845 6.85055 NA 5.7987 6.49321 6.54193 6.58904 6.39476 NA NA NA 6.440795 6.50701 6.486015 6.29001 6.848155 6.70763 6.37068 5.6808 NA NA NA NA NA NA NA NA 102816 Azacytidine RO-anti-RNA-Di-Me 6.41456 6.07142 6.60206 5.80718 5.89531 5.55158 6.337855 6.350935 6.10684 6.02586 5.53694 6.07498 6.60206 6.314215 5.54715 5.6732 5.67486 6.02682 5.88541 5.83877 6.05805 6.00347 6.16641 6.60206 6.120245 5.98267 6.07927 6.08507 6.26851 6.24478 6.16516 5.649375 6.28435 6.1969 6.018515 6.10766 6.12698 6.22586 6.02143 6.601415 6.21027 6.00134 6.366145 5.932945 5.76244 6.05206 6.17231 5.43025 6.60206 6.60206 6.063835 5.93718 6.18234 6.548945 6.37146 6.09298 6.245345 6.18254 6.14906 6.60206 102817 Elephantin 5.62335 5.60707 5.33984 5.160975 5.33909 5.50152 NA 5.53541 5.78867 4.721865 5.1736 4.89908 5.1688 4.60491 5.59215 4.702625 4.692775 4.82535 4.82478 4.86061 5.358585 5.36632 4.75748 5.67906 5.80466 5.715425 5.274825 5.730605 5.344395 5.627485 5.01487 4.654105 6.07476 5.599595 5.66694 NA 5.239405 5.49651 4.88943 5.51895 5.67991 NA NA NA 5.68194 4.6399 5.78311 4.76626 6.37844 5.986475 5.49752 5.63287 NA NA NA NA NA NA NA NA 104801 Cytembena 4.73011 4.74304 4.91878 4.74174 4.66741 4.64798 4.290515 5.046045 5.00488 4.38358 4.41605 4.39129 4.607815 4.728945 4.504835 4.27776 4.319145 4.80619 4.51109 4.49292 4.69453 4.26088 4.71991 4.62381 4.67659 4.733295 4.82161 4.74013 4.61262 4.7776 3.90895 4.06689 4.95647 4.491795 4.6706 4.28975 4.56851 4.48877 4.5174 4.48307 4.80042 4.537965 4.10505 3.9379 4.68147 4.547955 4.74166 4.4583 4.55393 4.822765 5.09042 4.69376 4.088355 4.19854 4.270015 4.37026 5.087295 4.31228 3.61674 4.302355 105014 Adenosine 5.62101 4 4 5.21773 4 6.021055 NA 6.50251 4.74384 5.46709 5.82803 4.101275 5.290685 6.48181 6.029305 6.04991 4.49939 4.980515 4.48684 4.043395 4.83175 4.50581 4.614795 5.394415 4.18893 4 4 4.598005 4 6.89847 4 4.253395 7.062755 4.86495 6.78114 NA 6.27387 5.99837 5.646195 6.176525 4.84342 NA NA NA 5.67124 4.79591 4 5.84295 7.12573 4.07265 5.147105 7.15223 NA NA NA NA NA NA NA NA 106399 19-Nor-9.beta. 7.90014 7.47375 7.60449 7.38293 7.6722 6.65335 7.38479 7.19741 7.43662 7.49499 7.13839 6 7.518575 7.2308 7.44912 7.20603 7.67242 7.48718 7.53848 7.40083 7.64479 7.55018 7.43637 7.54177 7.41481 7.50145 6.188535 7.36411 7.5785 6.66963 7.53269 7.31264 7.515 7.19721 6.57518 7.13453 7.49154 7.12864 7.613895 7.65315 7.64995 7.49648 7.50697 7.39682 7.42887 7.545295 7.4619 6.04667 7.51629 7.47796 7.01663 7.32587 6.58641 7.5814 7.26975 7.32451 6.21933 7.28586 7.56884 NA 106408 1H-Pyrrolo[2 7.88984 7.54532 7.75089 7.74732 7.70236 7.55792 7.96218 7.947725 7.7002 7.512265 7.60657 7.16625 7.56852 7.67252 7.70941 8 7.69614 7.5925 7.67324 7.47335 7.675415 7.76078 7.20517 7.6109 7.74013 7.518135 7.68504 7.46809 7.41267 7.64785 7.5625 7.30903 7.71679 7.42471 7.63719 7.631135 7.807005 7.51403 6.70566 7.214 7.72773 7.6689 7.66911 7.53367 7.3076 6.92344 7.62261 7.42462 7.41342 7.49364 7.58157 7.72097 7.63426 7.45261 8 7.986095 7.95938 7.97992 8 7.438045 107124 "CPT,10-OH" T1-T1-T1 8.08003 7.244505 6.353855 7.61545 6.784195 7.927995 NA 8.12494 8.12494 7.21423 7.052995 6.97418 7.78629 8.12494 7.31171 8.12494 7.85439 8.12494 8.12494 7.65481 8.12494 6.80213 7.13059 7.806605 7.58857 6.6025 6.93271 7.25071 6.83604 7.964795 6.3009 7.64213 8.12494 7.22837 8.12494 NA 7.784315 8.049125 6.94298 8.12494 7.333295 NA NA NA 7.38615 8.0964 6.49621 7.547745 7.64571 6.593195 8.12494 7.71949 NA NA NA NA NA NA NA NA 107392 5-Hydroxypicolinaldehyde-thiose DR-anti-DNA-M2 5.33372 5.16952 4.058305 5.17867 4.67257 5.05151 5.28299 5.42626 5.39486 4.388445 4.916045 5.078355 4.6335 5.302545 5.20492 4.85704 4.77045 5.21116 5.27544 4.559625 5.50939 4.54834 4.891415 5.14995 4.878575 5.0115 5.07914 5.54052 5.08184 5.46327 4.69971 4.59645 5.701475 5.20901 5.45574 5.81179 5.018405 5.24693 4.48402 4.97805 5.093665 5.3308 5.73748 3.947425 4.66087 4.629975 4.97821 4.52728 5.40113 5.02751 5.42617 5.37943 5.13498 5.489675 4.62028 3.518575 5.05652 5.032625 4.20976 5.298285 107658 Cytochalasin 6.22725 4.88673 4.6266 5.00753 4.6462 5.22859 4 4.608685 4.8782 5.57667 5.19142 4.49488 5.5851 6.036205 6.412925 4.8852 7.009195 5.61919 5.88207 5.95553 6.30997 5.29442 4.27875 5.09217 4.59869 6.19643 4.27392 5.129695 5.07469 5.3474 5.31211 4.53947 5.60577 5.08577 5.434545 4 6.48529 5.409995 5.70824 6.465035 5.94271 5.11756 5.35732 5.39243 4.59921 5.65537 6.140085 4.18949 4.64552 5.718035 4.81735 4.77265 5.42536 4.5223 5.27544 5.23026 4.66193 4.84688 4.81337 5.53541 109229 L-Asparagine -0.06403 -1.23499 -0.04615 -0.821735 0.06238 -0.45346 -0.78553 -0.52028 -0.04036 0.022665 0.22549 -0.135085 -0.05195 0.18998 -0.51567 -0.64313 -0.81817 0.02818 -0.41212 -0.03227 -0.252295 -0.47529 -0.44004 -0.50415 -0.65746 -0.570225 -0.2058 -0.994275 -2.39794 0.11218 -1.20162 -0.22938 1.60206 -0.76131 1.60206 0.476895 -0.69544 0.41564 0.288645 0.015255 0.03518 -0.16797 -0.5782 -0.67837 -0.54362 -0.06868 -0.42062 -0.05137 0.39936 -0.27729 -0.12563 0.50584 -1.33751 -0.60297 -0.92963 -0.86781 -0.96131 -0.879715 -1.3059 -1.07733 109350 Emetine 5.72375 5.76591 5.56908 5.76381 5.69148 4.90932 5.73219 5.20294 5.71449 5.32387 5.11898 5.20613 5.64752 5.49085 5.58168 4.9651 5.587085 5.67471 5.2425 5.54035 5.65328 5.69893 5.57959 5.80543 5.51528 5.60676 5.64097 5.77632 5.768715 5.49939 5.762465 5.478605 5.5305 5.54493 5.63391 5.6581 5.54832 5.5225 5.17667 4.99525 5.57395 5.58413 5.44901 4.9435 5.75214 4.87405 5.80539 4.7614 5.67896 5.67144 5.63652 5.78866 5.50613 5.61646 5.66486 5.68245 5.74934 5.70512 5.47374 5.73257 109351 5 5.787835 5.34143 5.00404 5.45345 4.87305 5.342225 NA 5.293605 5.51192 5.19457 5.20938 5.19211 5.84245 5.34987 5.113805 5.09526 5.02665 5.402615 5.298985 5.23328 5.37642 5.23396 4.89738 5.64202 5.59498 4.98891 5.153025 5.120275 5.25885 5.56973 5.52582 4.91995 5.703325 5.47209 5.886795 NA 5.102865 5.299325 5.46088 5.19923 5.138555 NA NA NA 4.95299 5.14617 5.56606 4.92111 5.54615 5.63706 5.98344 5.21543 NA NA NA NA NA NA NA NA 112152 2H 6.51814 5.668305 5.788325 5.678625 5.977695 6.10198 NA 5.90514 6.13317 5.38657 5.74823 5.51577 5.69763 5.13787 5.748435 5.51121 5.491085 5.58292 5.594805 5.60378 5.559295 5.62882 5.60899 6.22086 6.29736 6.06075 5.614655 6.163065 5.62753 6.27018 6.02427 5.35457 6.401805 6.18985 6.313565 NA 5.55763 5.60089 5.60397 5.79786 6.40623 NA NA NA 6.174 5.631935 5.966695 5.49986 6.50348 6.395475 6.00471 6.17108 NA NA NA NA NA NA NA NA 112167 19-Norlanosta-1 6.568575 6.48316 6.567355 6.51711 6.705785 5.81149 6.516615 6.185575 6.56262 6.5626 6.026465 5.30325 6.538675 6.386075 6.57632 6.49356 6.71827 6.683425 6.59048 6.54642 6.635095 6.46029 6.52481 6.411635 6.3731 6.59003 6.029035 6.389725 6.519945 5.834795 6.555 6.43454 6.584485 6.32019 5.799375 6.38655 6.703165 6.33822 6.70633 6.63599 6.67675 6.649795 6.591465 6.63528 6.49816 6.59112 6.5647 5.39715 6.59759 6.48139 NA NA NA NA NA NA NA NA NA NA 113764 U 5.2365 5.24405 5.39411 5.47793 5.25372 5.21489 5.46409 5.39758 5.613335 5.11752 5.03231 4.79848 5.41422 5.1485 4.05 5.193145 5.555365 5.4311 5.20157 5.28119 5.440855 5.419325 4.91974 5.38238 5.47654 5.50282 5.217335 5.59491 4.739185 5.24666 5.21077 5.46143 5.37831 5.68374 5.31762 5.40744 5.129505 5.26537 5.245835 5.47026 5.40315 5.34082 5.16794 5.11041 4 4.98746 5.64341 4.83854 5.66222 5.42262 5.29484 5.62434 5.4771 5.03958 5.15875 5.44962 6.010595 6.2646 NA 4 117180 Scillirosidin 7.19517 7.27249 7.14399 7.60206 7.203565 7.60206 NA 7.335585 7.60206 7.60206 7.48399 7.50836 7.60206 7.356305 7.288655 6.960785 7.19894 7.10938 7.60206 7.462675 7.49499 7.0402 6.973115 7.60206 7.461155 7.33835 7.128055 7.60206 7.318545 7.60206 7.07298 7.0938 7.60206 7.19681 7.60206 NA 7.18911 7.551165 7.009955 7.60152 7.60206 NA NA NA 7.26399 7.038385 7.09509 6.86826 7.366455 7.25246 7.17035 7.49468 NA NA NA NA NA NA NA NA 117188 117188 5.06431 5.44577 4.136 5.15039 4.19795 4.868795 4.70554 4.76944 5.352115 4.67161 5.59406 4.59135 5.07917 4.88328 NA 4.31187 4.95569 4.8485 5.07026 4.95752 4.77737 5.20655 4.4848 4.49912 4.24121 4.5331 5.19151 4 4.91906 4.99065 5.97486 4.65074 4.336825 4.61385 4.32143 5.22207 4.79488 4.14145 4.56786 4.898515 4.49644 4.75133 4.92485 4.7949 4.2602 4.48049 4 4.41232 4 4.77043 4.63067 4.98945 4.38196 5.00368 5.30407 5.14176 4.69974 4.67826 4.55341 4.71591 117194 117194 4.96753 4.86745 4.70121 5.48257 4.9595 5.44859 5.17192 4.72553 4.811175 5.46127 5.45933 4.93057 5.42345 5.32493 NA 4.80441 5.13131 4.45082 4.7102 5.25118 4 5.13784 4.88698 4.68378 4.42897 4.75822 5.066 5.38855 5.13708 4.99589 6.48736 4.67816 4.92677 5.07483 4.29236 5.13093 4.89412 4.94674 4.552675 5.11348 4.48481 4.83708 5.41696 5.32408 5.0884 4.867515 5.05194 5.21281 4.5386 5.08457 4.89776 5.14564 4.97302 5.2822 5.67911 4.84982 4.85969 4.99467 4.512755 4.75935 117917 117917 5.39139 5.016455 5.00466 5.159485 4.27136 5.41238 4.79717 5.07882 6.059595 5.34825 5.69662 5.03281 5.32444 5.50771 5.62351 4.57823 5.30918 5.62624 5.28601 5.27753 5.673555 5.36239 5.29586 4.95916 5.23352 5.11301 5.26741 5.1974 5.67032 5.41383 5.85675 5.53293 5.19836 4.9944 4.83739 5.59643 5.45695 5.46162 4.505 5.54602 5.43719 5.63455 5.54552 5.43791 5.05863 4.987935 4 4.79767 4 5.15745 5.39395 5.32384 5.34602 4.87396 5.65923 5.601 4.69669 4.85227 4.691375 5.53766 118742 Pentamethylmelamine 2.964715 2.86229 2.841755 2.91205 2.88525 2.90777 2.878575 2.975065 2.88425 2.79455 2.86317 2.85551 3.1172 2.9164 3.15449 2.91712 2.94698 2.952235 2.78205 3.240805 2.892965 3.32199 2.90644 3.14031 2.809615 3.04504 2.856025 2.94069 3.17908 2.86738 2.92045 2.79073 2.1287 3.085095 3.00284 2 3.09428 2.89073 3.02955 3.026455 3.012685 2.537545 2.58348 2.776425 2.8202 2.93419 2.877775 3.0305 3.2567 3.11779 2.78666 2.94518 2.90235 2.7811 2.93379 2.97473 2.98062 3.026355 2.95813 3.18378 118994 Inosine-glycodialdehyde DR-anti-DNA-Uk 4.00344 3.49401 3.454 3.41959 3.41721 3.6028 3.275145 3.40504 3.831505 3.111425 3.43446 3.37124 3.17994 3.185665 3.58255 3.15291 3.21139 3.120685 3.363915 3.16562 3.16351 3.373355 3.407905 3.80382 3.85961 4.15802 3.47577 3.82694 3.47425 3.4298 3.77194 3.20656 4.10823 4.11276 3.97891 3.79125 3.36965 3.53049 3.15177 3.42879 3.54591 3.226365 3.29524 3.23599 3.42732 3.23693 3.48028 3.20905 4.478125 4.13468 4.121845 3.3559 3.40817 3.63009 3.93023 3.26803 3.62991 4.03794 3.36323 4.06288 119875 Cisplatin A7-ALK-A7-C1 5.75486 5.73754 5.07841 5.4124 5.138155 5.98138 5.550535 5.784585 5.52435 5.32778 4.943765 5.040055 6.11622 5.593315 5.28546 5.32508 5.50978 5.62449 6.05623 5.92509 5.712955 4.963395 5.1063 5.1906 5.20551 5.03838 4.90482 5.45923 5.76648 5.1967 5.65768 5.07786 5.81575 5.08895 5.77467 6.15103 5.24592 5.18793 5.00676 5.6295 5.26167 5.7323 5.704275 4.91054 5.195575 5.138265 4.84675 5.123795 6.29571 5.19095 5.47088 5.22787 5.179875 5.65766 4.740675 5.13424 5.15693 5.18072 5.20942 4.810845 122301 1H-Pyrido[4 4.750125 4.751345 4.704095 4.75173 4.767505 4.19191 4.762945 4.561765 4.7376 4.020425 4.290875 4.4561 4.70537 4.48441 4.73714 4.09989 4.2488 4.654885 4.31706 4.53059 4.671105 4.763095 4.811695 4.69576 4.616075 4.596275 4.48228 4.428705 4.42485 4.27192 4.42229 4.13498 4.595 4.72382 4.64642 4.659135 4.645325 4.434145 4.60019 4.457185 4.459955 4.65828 4.46978 4.621565 4.73779 4.45674 4.77308 4.59244 4.81823 4.623285 4.76631 4.44301 4.59568 4.50817 4.57405 4.48845 4.6403 4.65629 4.51558 4.82601 122750 Geldanamicin 7.06309 7.352285 6.2532 6.37308 6.88624 7.34238 6.43916 6.92859 7.831705 5.11155 4.96072 4.96054 5.91807 5.191875 6.372035 4.88176 5.419705 5.1856 6.040415 4.961825 6.66301 7.79577 5.851295 7.19236 8 6.520255 6.50772 5.988045 5.78268 6.60711 6.05658 5.74715 7.434855 8 7.4569 7.58973 6.51501 7.29943 4.80016 5.40405 7.231965 7.050895 6.322985 6.93629 6.75164 5.50461 8 4.964675 7.829685 7.17082 7.51142 4.95102 6.05555 6.704875 7.36383 5.83533 7.07116 7.38703 5.21568 7.249 122819 Teniposide T2-T2-T2 6.76244 6.18809 6.010515 6.407825 5.828735 6.33676 6.23591 6.53179 6.24462 6.80984 6.07452 5.33735 7.901195 6.858515 6.92574 6.720035 6.24627 6.78019 6.324875 6.78951 6.5279 5.84531 6.203765 6.04541 6.438285 5.761345 6.134605 5.81005 5.26794 6.21827 5.599305 6.17124 7.2667 6.15513 7.77599 8.58685 5.38403 6.48476 6.287335 7.05074 6.155715 6.59096 6.63749 5.83345 5.66774 6.09525 6.38913 5.75264 7.27573 6.83111 7.29338 4.60206 5.921125 6.455605 5.8649 6.38031 5.904725 5.98971 6.27722 6.79117 122864 Styrene 5.71395 5.43436 5.11157 5.39475 4.98525 5.44522 5.78502 5.55736 5.76226 4.81269 5.25343 4.772135 5.42564 4.8884 4.80587 4.94328 4.74429 5.6523 5.36543 4.74346 5.69918 5.14587 5.462095 5.35312 5.72587 5.88383 5.6265 5.7208 5.44793 5.61417 5.43767 4.681075 5.50947 5.63458 5.97203 6.03038 5.42481 5.54882 4.7839 4.91132 4.98181 5.78807 5.1928 5.42113 5.64694 4.72644 5.73133 4.78107 5.61952 6.076555 5.786275 5.56496 5.27524 4.87105 5.64459 5.02468 5.66997 5.66169 5.66045 5.68649 123115 T 5.80679 5.26098 5.00666 5.92936 4.65627 6.14857 NA 6.3832 5.27523 6.35163 5.203135 5.406275 7.39723 6.52556 5.04115 5.662815 5.78426 5.604555 5.258435 5.67324 5.299055 5.14974 5.4016 5.45308 5.45155 5.37258 5.032555 5.04251 5.1585 5.0141 5.29386 4.84311 5.494745 4.93539 5.96523 NA 4.38022 5.615695 5.28667 5.23336 5.09115 NA NA NA 5.31566 5.231635 5.35625 4.889045 6.60927 5.238825 7.52288 4.05819 NA NA NA NA NA NA NA NA 123127 Doxorubicin T2-T2-T2-Db-In 7.30854 7.148295 6.51598 7.130645 6.47513 6.94782 6.631485 7.149525 7.19364 7.039205 6.19914 6.28299 8.60206 7.228665 7.026575 7.21116 7.03994 7.27969 6.9707 6.99374 7.124235 6.676575 6.56379 7.11139 7.0465 5.84093 6.504315 6.29347 6.13308 6.81925 6.89075 6.587055 7.39052 7.028795 8.00555 7.78565 6.12831 7.02061 6.7949 6.75929 6.549425 7.22922 7.12049 6.2593 6.55784 7.30286 6.57343 6.145145 7.250365 7.269345 7.72946 4.73697 6.57545 6.90791 6.33764 6.523315 6.50742 6.52207 6.45805 6.96347 123976 Neriifolin 8.91908 9.36879 8.62321 8.76941 8.36789 9.41428 8.36052 8.54157 9.820625 9.37571 9.34738 8.65835 9.2881 9.56919 8.43646 9.0265 9.316075 8.62993 9.31862 9.34529 8.99763 9.211175 8.0267 8.88914 8.73109 8.45611 8.56063 9.45875 9.55287 8.54234 9.27887 8.54775 9.53905 8.70165 9.283 10 8.72889 9.67633 8.06364 9.24535 NA 9.357825 9.80897 9.065845 8.34001 8.225315 8.36417 8.38948 9.37835 8.43759 9.118965 9.26284 9.140025 10 8.783475 10 10 10 9.367195 9.201575 125066 Bleomycin 6.68316 6.402015 4.60206 6.052385 4.60206 6.1692 5.829475 6.331875 6.18192 6.14153 4.60206 4.68449 7.156035 7.060625 7.04214 5.354565 6.43235 6.12383 5.847525 6.966465 7.736795 4.84293 4.901835 6.40186 5.04489 5.398725 4.67462 5.28916 5.280755 5.41577 5.541605 5.13722 5.109855 5.004515 5.878235 7.6253 6.27725 6.055865 5.35377 7.60916 6.58167 5.90576 8.273465 4.87744 4.84706 6.613705 5.19803 5.580705 5.264095 4.60206 5.56871 6.149145 5.04171 5.33427 4.60206 5.62912 4.60206 4.62899 5.05293 5.234955 125973 Paclitaxel---Taxol TU-TU-Tu 7.5404 7.314775 7.2204 7.94079 7.31826 7.461235 7.466845 7.55137 7.81547 7.407155 6.53323 7.39313 7.8351 7.2008 6 7.30643 8.20873 7.573635 7.53196 7.05661 7.713495 8.034785 7.55095 8.207 7.51153 6.281935 7.896925 7.54343 6 7.50907 7.45607 7.37271 7.48643 7.51623 7.47477 7.630825 6 7.423895 6.550935 6.2547 7.34341 7.34083 6.12428 6.62953 7.10235 7.296905 7.65835 7.43593 7.74642 8.300865 7.81158 6 7.40785 7.40306 7.225955 7.8056 8.3025 8.364925 7.424305 7.010545 126728 Ver 9.98334 9.325395 8.887425 9.63428 9.150965 8.692295 9.131965 8.754625 9.67829 8.786965 8.35617 8.22427 9.524615 9.37363 8.962195 8.915765 8.77226 8.98713 8.607865 8.761135 9.211555 9.461765 9.59924 9.56223 8.87557 9.604025 9.55193 9.138275 8.75926 8.74548 8.840925 8.64865 9.53688 9.57307 9.567695 9.35514 8.695325 8.52962 8.75423 8.52548 8.54389 9.069535 9.181685 8.920395 9.17188 9.043585 8.87482 8.54181 9.733405 9.1108 9.32544 8.99887 8.66861 8.64176 8.462025 8.66901 8.773225 8.95546 8.73699 8.923535 126765 B633407K028 7.69897 7.69897 7.189585 7.69897 7.65956 7.69897 NA 7.40765 7.69897 6.37892 7.29025 6.519375 7.32141 7.282445 7.59291 7.31215 7.33031 7.69897 7.36224 7.28786 7.69897 7.323535 7.225335 7.69897 7.305195 7.20583 7.55707 7.58413 7.11616 7.34996 7.64559 6.41935 7.40119 7.69897 7.69897 NA 6.503135 7.164105 7.201225 6.77102 7.47303 NA NA NA 7.341035 7.23846 6.713805 6.57986 7.69897 7.53738 7.69897 5.56795 NA NA NA NA NA NA NA NA 126771 Dichloroallyl-lawsone RO-anti-RNA-Rs-Ds-Nr 5.734455 4.93593 4.47787 5.244375 4.53049 4.68857 4.53223 5.50025 4.93919 5.3694 4.32057 4.49998 5.85011 4.91386 4.386455 4.923625 4.385565 5.65223 4.65737 5.50286 4.9351 5.465295 4.52533 5.88475 4.944725 6.11214 5.166385 4.825725 4.835575 5.27107 5.150885 4.389425 5.623065 5.75954 5.76818 5.97673 4.667065 4.83481 4.42622 4.720575 4.4694 5.254925 4.918905 4.43224 4.6317 4.4623 4.58549 4.36643 5.701865 5.69263 5.04012 4.596535 5.11897 4.665735 4.896275 4.36419 4.77248 4.80301 4.743845 4.64153 126849 3-Deazauridine 4.736865 3.53094 2.60206 3.58363 3.62929 3.65484 3.620045 4.20631 3.366395 4.97614 2.60206 3.72306 6.01995 4.247835 3.40985 2.97568 2.646205 3.53725 3.52221 4.11555 4.11332 4.6222 3.60789 5.830445 4.505745 4.82837 4.60493 3.25717 3.03003 4.331625 3.72762 2.67028 5.28385 5.77037 5.07955 5.3766 4.52084 5.00529 3.09664 4.877815 3.08943 4.82204 4.367545 2.649595 2.94589 2.77 4.579365 2.60206 5.18541 5.50101 5.278485 3.98785 3.77628 4.885655 3.252195 3.27663 3.976635 4.157185 2.60206 3.70064 127755 Triazinate 5.89308 5.18019 5.0762 6.08351 5.28015 5.40076 5.641155 6.57127 5.27099 6.09588 4.74761 5.30162 6.52593 5.276755 5.14214 5.34401 5.02873 5.8541 5.87889 5.76633 5.72424 6.06553 5.22664 5.92536 5.62395 5.61183 5.44643 5.40656 4.7521 5.56652 6.44136 4.07065 5.868325 6.47799 6.22025 7.30103 4.20992 6.04206 4.511245 5.52722 4.91115 6.779105 5.627175 4.29713 5.34634 4.68044 5.29154 4.19192 6.44184 5.51431 5.688045 4.178725 6.09243 5.515135 4.98003 4.130725 5.34802 6.03837 5.17142 4.98175 128895 128895 6.29334 5.821875 5.89767 5.7809 5.778155 5.89411 NA 5.99361 5.962335 5.825 5.74623 5.70368 6.07105 5.724905 6.00151 5.83508 5.921455 5.84097 5.697425 6.04428 5.94042 5.95773 6.01507 6.12647 6.03708 6.00947 5.98149 5.962895 6.15277 5.672355 6.06405 5.912655 5.88449 6.433475 5.904985 NA 5.96254 5.772795 5.91409 5.94199 5.96808 NA NA NA 5.939095 5.9347 6.17648 5.875395 6.31485 5.944835 6.0191 6.13041 NA NA NA NA NA NA NA NA 129943 ICRF-159 3.566185 4.05141 3.12799 3.76025 3.12494 3.79935 3.6549 3.48076 4.0323 4.38687 3.640925 3.31826 4.938995 3.92076 3.73328 3.576165 3.34975 3.64037 3.464955 4.02312 3.160055 3.90772 3.28525 3.958345 4.28857 3.98196 3.32528 3.388475 3.5371 3.370525 3.488825 3.36197 4.424595 3.6453 4.52221 3.16612 3.31826 3.85918 3.64475 4.00104 3.15118 4.02009 3.67866 3.90138 3.12494 3.930795 4.71638 3.40618 4.13966 3.576345 4.38706 3.543815 4.22607 3.88479 3.818155 4.1188 3.262755 3.54227 3.13628 3.42562 132313 Dianhydrogalactitol A7-ALK-A7-C2 4.65496 4.08721 3.82391 4.21294 3.82391 4.63271 4.81604 4.973865 4.13314 4.64003 3.82391 3.82391 5.420225 4.77561 3.82391 4.04345 4.34864 4.47651 4.42548 4.873665 4.37016 3.82391 3.99671 4.25041 3.82391 4.00179 3.82391 3.88954 3.82391 4.06216 3.82391 4.13509 5.05458 3.890355 5.23086 5.715355 3.85332 4.611615 3.82391 4.67708 3.992195 5.101245 5.3469 3.998295 3.902 3.96636 3.82391 3.88108 5.2747 3.902695 4.90423 4.19363 4.38402 5.0299 3.84713 4.02884 4.336585 4.551115 4.52982 4.646025 132791 Butyric 7.757455 7.81593 7.427105 7.71654 7.54556 7.35102 7.266585 7.06434 7.94276 5.775925 5.740195 5.867995 7.25501 7.11098 7.31308 7.326725 6.72998 7.47422 7.025315 6.67905 7.86205 6.81624 7.39279 7.519615 6.884765 6.97653 6.75998 7.26265 6.70649 7.00056 7.427425 5.94652 7.30911 7.557905 7.773985 7.78121 6.330045 6.783115 6.02255 6.491595 6.545135 7.122005 6.58359 6.56502 7.204445 6.66097 5.85449 6.42332 7.59917 7.480615 7.203025 7.710825 6.339165 6.08445 6.023675 6.77683 5.854805 6.372275 6.63996 6.75409 133100 Rifamycin 4.763625 4.38656 4.6127 4.39698 4.66686 4.75827 4.811565 4.719465 5.187205 4.42629 4.35163 4.39511 4.6636 3.718365 4.77581 3.93571 4.34986 4.2636 4.64066 3.86808 4.57584 4.724065 4.685195 4.9069 4.90894 4.73807 4.58756 5.31291 4.741205 4.79013 4.678 3.78223 5.44276 4.98414 4.89123 5.39504 3.91277 4.770485 4.44439 4.45356 4.797015 4.81682 4.7539 4.69849 4.78753 4.37238 5.57519 4.582785 5.029155 5.19475 4.813215 4.59678 4.797575 4.72383 4.63391 4.55341 4.700625 4.829205 4.53753 4.7171 135036 SCILLIGLAUCOSIDIN 7.515945 7.63665 7.61723 7.67015 7.28404 8.223405 NA 7.46616 8.58016 8.1109 7.45108 7.62651 8.0863 8.82344 7.14055 7.21981 7.46862 7.468 8.816415 7.56443 7.930355 7.399085 6.92941 8.25894 7.61981 7.43863 7.36559 8.22189 7.69306 7.58585 7.6308 7.42034 7.95122 7.609315 8.55607 NA 7.4634 8.07501 7.579905 7.95841 8.71479 NA NA NA 7.48563 6.75127 7.27313 8.196115 8.16887 7.587105 7.60863 7.70742 NA NA NA NA NA NA NA NA 135037 3a.beta. 5.93373 5.98616 5.61854 5.76779 5.82736 5.83367 6.26674 5.6882 6.59947 5.46707 5.78816 4.99811 5.57967 5.0395 5.81948 4.76185 5.51925 4.97348 5.253115 4.88035 6.07137 5.79524 5.58887 6.26881 6.26449 5.9319 5.80335 6.64719 5.82037 5.79426 5.88098 4.89467 6.63507 5.820265 6.55604 6.63184 5.78174 5.8037 5.50884 6.07122 6.14601 6.24261 5.72571 5.691985 5.72099 4.80489 5.92799 5.57524 6.53174 6.48678 6.62308 6.45188 5.57593 5.2396 5.92056 5.52805 5.92594 5.84498 6.05998 6.26361 135075 19-Norlanosta-5 6.5461 6 6.108235 6.177445 6.268605 6.598595 6.34785 6.40169 6.68057 6 6.207665 6 6.28985 6 6.575625 6 6.579125 6.0383 6.42995 6 6.545205 6.46368 6 6.598595 6.569385 6.47427 6.334575 6.44921 6.07147 6.476855 6 6 6.62937 6.553035 6.52675 6.72285 6 6.387115 6 6.4318 6.57032 6.66097 6.26004 6.325145 6.246605 6.006485 6.48361 6 6.632815 6.584635 NA NA NA NA NA NA NA NA NA NA 135687 5.beta.-Bufa-20 5.85734 6.05232 5.343025 6.16624 5.39663 6.31112 NA 5.54643 6.303045 6.292375 6.011835 6.05549 6.21507 6.079285 5.57166 5.33367 5.89641 5.69854 6.17749 5.937565 6.13665 5.79733 5.48082 6.156155 5.96737 5.636645 5.470555 6.2112 5.676535 5.99103 5.514425 5.42809 6.19058 6.06813 6.37006 NA 5.64444 6.105965 5.80699 6.10322 6.22756 NA NA NA 5.48068 5.26656 5.36867 5.346385 6.30483 6.069275 5.66839 6.12325 NA NA NA NA NA NA NA NA 135688 135688 6.20327 6.28127 5.558615 6.36991 5.60108 6.44337 NA 5.98219 6.49204 6.622725 6.27672 6.31441 6.545205 6.271355 6.1887 5.79317 6.02443 6.02781 6.45421 6.30257 6.39381 5.96008 5.86147 6.335115 6.20432 5.97633 5.64577 6.36352 6.06814 6.2895 5.9479 5.67156 6.44282 6.17379 6.613725 NA 6.13036 6.37099 6.071385 6.45802 6.4222 NA NA NA 5.8993 5.62316 5.439915 5.504595 6.53785 6.23636 5.84732 6.36626 NA NA NA NA NA NA NA NA 135758 Piperazinedione A7-ALK-A7-C2 6.66624 5.9233 5.50518 5.90325 5.5103 6.6553 6.81625 7 5.95141 6.58163 5.43171 5.20964 7 6.69686 5.834545 5.85122 6.061035 6.45612 6.45977 6.81094 6.343755 5.60443 5.763005 6.026 5.766035 5.74202 5.39474 5.585965 5.57969 5.97107 5.35164 5.82511 7 5.65076 7 7 5.73717 6.74477 5.64113 6.51439 5.875975 7 7 5.354725 5.52327 5.75869 5.69416 5.703385 7 5.58245 7 5.880275 5.8834 7 5.65339 5.296015 5.972885 6.1368 5.78908 6.65317 136036 AT 4.73515 5.22368 5.56602 4.52028 5.705825 4.572935 5.03436 4.87597 5.864385 4.58453 4.34489 4.678905 4.718285 4.80143 5.084155 5.21292 4.69519 4.991845 5.32028 4.607305 4.82337 4.751675 4.77943 4.726075 4.83935 4.60044 5.196945 4.512605 4.853345 4.773025 4.6247 5.35187 5.204795 5.37688 4.74073 4.62037 4.55086 5.4671 4.60826 5.015865 5.44975 5.282325 4.541565 4.511835 4.528715 4.65048 4.648465 4.5354 4.80747 5.63512 4.41503 4.81465 4.929955 4.550495 4.941675 5.51781 4.58441 4.637715 5.29958 5.33806 136037 AT 5.841195 6.5303 6.636545 6.11067 6.741295 5.43583 6.46686 5.95759 6.62902 5.663665 4.67196 5.73448 6.19753 6.36124 6.49894 6.27875 6.20312 6.14813 6.4347 5.831875 6.148735 6.15585 5.91901 5.92299 6.034235 5.56901 6.38405 5.442835 6.16245 5.975785 5.709005 6.38491 6.435315 6.36251 5.765485 5.64445 5.569385 6.42494 5.956085 6.402645 6.371385 6.40207 5.49969 5.53521 5.501535 6.06646 5.57111 5.710845 5.97316 6.559805 5.40136 6.20152 6.113855 5.676945 5.983225 6.526165 5.653605 5.708695 6.11169 6.299 136044 Rhodomycin 7.64255 7.43356 7.75146 7.47133 7.40713 7.23043 7.38111 7.59733 7.8502 7.53834 7.25936 7.34239 7.54827 7.384 7.20321 7.33677 7.71921 7.63183 7.21889 7.43464 7.43374 7.62538 7.54594 7.58207 7.40879 7.34625 7.64334 7.291795 7.37489 7.56323 7.31395 7.40051 7.17962 7.46651 7.23966 7.2859 7.56017 7.29151 7.56665 7.65079 7.593295 7.65196 7.53945 7.35337 6.86417 7.63214 7.4694 7.1212 7.05317 7.4204 7.36134 6.78403 7.40366 6.56719 7.56024 7.23901 7.47577 7.43977 7.47784 7.221785 136513 Furan 6.263755 6.304555 6.327575 6.52098 6.153045 6.25357 6.32628 6.45301 6.55873 5.27401 5.41892 5.61592 6.2901 5.78138 5.60598 6.086265 6.508165 6.40233 6.10724 6.52884 6.45145 6.5607 5.28104 6.40517 6.5461 6.44305 6.63684 6.5804 4.590245 5.85313 6.08225 5.65708 6.441585 6.88233 6.09546 6.49134 5.798085 6.06375 5.33987 6.364185 6.09717 6.34009 6.218605 5.438365 6.46384 5.64396 5.340705 4 6.87364 6.0641 6.62913 6.75232 6.48545 5.79942 5.90535 6.568475 7.08237 7.41612 6.82657 5.220845 137442 2-Cyclopentene-1-carboxylic 5.65017 5.6761 5.5654 5.39351 5.55782 5.33341 5.50453 5.782105 5.97538 5.00621 5.43753 4.86056 5.31063 4.81189 5.73172 5.22942 5.05878 5.20559 5.38022 4.90987 5.69924 5.46145 5.6353 5.54597 5.9759 5.76263 5.10741 5.6374 5.679045 5.70709 5.51325 4.91917 6.03962 6.22054 5.43714 5.73524 5.376715 5.58646 5.29167 5.621165 5.67153 5.3057 5.6181 5.50423 5.78012 4.98208 5.82322 4.91356 5.76962 5.46103 5.82883 5.66739 NA NA NA NA NA NA NA NA 138333 138333 5.71809 5.829475 5.028085 4.893495 5.556015 5.60446 5.79677 5.45486 6.08896 4.803715 4.898075 4.78598 4.87375 4.78102 6.07483 4.765635 5.32337 4.77739 5.09143 4.796405 5.24447 5.503785 4.82391 5.903305 6.416875 5.69066 4.81453 5.53692 5.78107 5.514245 4.81734 4.776275 6.27355 6.299075 5.862195 5.792285 5.78472 5.27514 5.48527 5.98062 5.933105 5.893375 5.912155 5.804205 5.62681 5.225125 6.162785 5.24174 5.977685 5.848955 5.83029 6.16138 5.128355 5.347085 5.19377 5.145525 5.615585 5.56121 5.66425 5.94043 139105 Baker's-soluble-antifoliate RF-anti-RNA-Ds-Nd-Nr-Af 7.33497 6.28173 4 8 5.512875 7.78269 7.0862 8 7.16591 8 4.035255 5.961995 8 5.659115 4 6.59973 6.034465 7.21896 7.45727 6.35302 7.575035 7.24076 5.375 7.42637 7.11403 4.43668 7.26421 4.9127 4.07078 6.02158 8 4 7.293235 8 7.36121 7.692485 4.000415 8 4.783905 4.50267 6.46748 7.388725 5.39983 4.414285 5.16988 4 6.25555 6.1617 7.39568 6.50146 7.563255 4 8 7.711985 4 4 7.61881 7.64842 4 4.874435 139490 Emofolin 5.435915 2.8194 2.802115 2.8593 2.98839 2.80676 5.13962 3.710305 3.09019 2.958465 2.9009 2.79107 4.50794 2.90894 2.81169 2.827295 2.824765 4.80469 2.92637 3.13406 3.54012 4.79787 2.852475 4.56469 4.293185 2.83899 2.9194 2.9209 2.936375 2.891055 2.89925 2.899455 4.34499 5.45908 4.516625 4.39808 2.8786 2.96904 2.83268 2.942685 2.93143 5.61454 4.401145 2.877 2.95447 2.77934 2.88655 2.81336 4.265 4.01092 3.34839 2.73742 5.15341 2.88555 2.83059 2.66027 3.98155 3.920605 2.8415 2.729475 140377 Arnebin 6.53827 6.3908 5.645935 5.678595 5.954105 5.978625 NA 6.19545 6.61437 5.28274 5.93523 5.51484 5.563555 4.76585 6.36101 5.13204 5.34228 5.551005 5.59473 5.55378 5.567055 5.722575 5.65798 6.323625 6.513665 6.39034 5.557115 6.210805 6.33853 6.463555 5.68899 5.31776 7.69107 6.55427 7.255585 NA 5.51113 5.722435 5.56862 6.21223 6.643055 NA NA NA 6.1356 5.505495 6.385985 5.4764 7.31136 6.65494 6.09862 6.40384 NA NA NA NA NA NA NA NA 141527 141527 4.94944 4.951685 4.90643 4.94401 4.971575 4.48266 NA 4.868405 4.69253 4.466795 4.281545 4.68038 4.90414 4.31405 6.13451 4.258545 4.72069 4.57907 4.59608 4.87476 4.95381 4.829035 4.91907 4.862045 4.778725 4.6747 4.696915 4.278405 4.280725 4.60357 4.57831 4.76684 4.92103 5.02756 4.99521 NA 4.7287 4.745015 4.90927 4.97362 5.082395 NA NA NA 4.96547 4.846755 4.96415 4.841075 4.84595 4.896135 4.8455 4.55793 NA NA NA NA NA NA NA NA 141537 Anguidine 8.428135 7.9571 7.75906 8.159695 7.74318 7.753395 7.818975 7.72296 8.28812 7.774485 7.52659 7.48972 8.53386 7.694685 7.63979 7.895655 7.770395 7.811705 7.55723 7.732495 7.79055 7.75028 8.39395 8.11389 7.78313 8.11222 7.72155 7.79798 7.794915 7.687085 7.87631 7.601865 8.33287 8.02874 8.507085 8.9424 7.80143 7.60826 8.10039 7.657865 7.812105 7.681095 7.90028 7.59548 7.63888 7.97455 7.71418 7.587005 8.3262 8.3529 8.33139 7.683845 7.70837 7.664855 7.56099 7.73868 7.996245 7.74577 7.60881 7.651455 141540 Etoposide T2-T2-T2 5.69324 4.997045 4.83747 5.3915 4.74434 5.426545 5.99769 5.61028 5.42365 5.66868 4.72 4.13385 6.496605 5.88986 5.377145 5.473435 5.133245 5.7157 5.31629 5.504175 5.76125 4.76774 4.91635 4.955575 5.24646 4.78153 4.81435 4.484695 3.80608 5.18567 4.58669 5.06078 6.279545 5.11107 6.6539 6.51567 4.47409 5.49062 5.0291 5.663555 4.81436 5.94798 6.236885 5.56573 4.50391 5.61243 4.59834 4.75481 6.51662 5.73197 5.94109 4.21581 6.203675 6.05452 5.75726 6.088605 4.5491 5.94281 5.60674 6.076605 141633 Homoharringtonine 7.89738 7.916545 7.15569 7.74584 7.45845 7.462005 5.903255 7.23673 8.15463 7.4979 7.339755 6.8609 8.18478 7.206055 7.35197 7.47854 7.31373 7.51193 7.12551 7.21642 7.52725 7.83193 8.04152 7.91423 7.440645 6.985345 7.58848 7.26375 7.50488 7.34066 7.62486 7.48367 7.96317 7.84813 8.2809 7.5168 6.18209 7.129 7.449685 6.66645 7.466245 6.037475 6.240915 5.28136 7.28737 7.25067 7.43831 6.852865 8.002865 7.89343 8.12042 5.54605 5.5184 6.13305 5.29358 5.928485 5.351485 5.60818 5.44432 6.35794 142055 142055 5.77941 5.2222 5.34444 5.563945 5.47513 5.39852 NA 5.43141 5.69201 5.43482 5.30486 5.38097 5.75019 5.31632 5.30361 5.1648 5.08019 5.492395 5.21971 5.62883 5.56153 5.54956 5.656485 5.75064 5.65122 5.69034 5.478945 5.53426 5.444635 5.565345 5.509225 5.02294 5.5381 5.699615 5.71685 NA 5.54474 5.16514 5.142 5.63368 5.61293 NA NA NA 5.6801 4.96531 5.80453 5.076895 5.77153 5.696015 5.61215 5.73712 NA NA NA NA NA NA NA NA 142227 GEIPARVIN 5.76241 5.24944 5.40305 5.46598 5.36223 5.427545 NA 5.41386 5.55433 5.13267 5.10752 5.463965 5.43035 5.180745 5.362365 5.22831 5.324385 5.375305 5.33727 5.40957 5.606365 5.37719 5.39266 5.55859 5.52294 5.503055 5.706385 5.38249 5.43036 5.176575 5.3053 5.06062 5.88688 5.329275 5.36806 NA 5.288955 5.354285 5.31789 5.28447 5.71965 NA NA NA 5.37803 5.337125 5.390505 5.00266 5.75947 5.817035 5.963005 5.65412 NA NA NA NA NA NA NA NA 142982 Hycanthone AI-ALK-Db-In-A2 5.262385 5.236625 4.82198 4.88368 4.83803 4.90695 NA 4.83492 5.06728 5.12124 4.79356 5.03142 5.496635 4.92612 4.99963 4.85796 4.886695 4.93798 4.99921 5.15378 5.080795 5.15503 5.02704 5.37369 5.263835 5.03627 4.945715 5.049555 5.185415 5.20532 4.86532 4.87649 5.343035 5.45475 5.501385 NA 5.20041 5.1327 5.21519 5.52113 5.30227 NA NA NA 5.05584 5.00024 5.378 4.96578 5.010635 5.00824 5.2543 5.14104 NA NA NA NA NA NA NA NA 143095 Pyrazofurin RO-anti-RNA-Rs-Ds-Nr 6.30103 3.326495 4.12461 4.07986 3.21584 4.90858 4.190915 5.229 4.10501 6.30103 5.05269 5.87538 6.30103 5.84099 4.53377 6.30103 3.995415 6.07484 5.57592 6.30103 4.85438 6.23666 4.481425 6.30103 6.30103 6.30103 5.20157 4.66584 4.299365 6.30103 6.2095 3.83487 6.30103 6.30103 6.30103 6.30103 5.49061 5.993595 4.14119 6.30103 5.267435 6.30103 6.30103 3.92181 2.77237 3.85711 5.22392 3.79381 6.30103 6.30103 6.13585 5.539855 5.76451 6.30103 5.078935 4.04065 4.777135 5.61102 3.739675 4.95232 143147 Urea 5.07472 4.491135 4.407725 4.494975 4.18206 4.46693 4.01414 6.683245 4.83073 4.48156 4.198115 6.089555 4.69174 4.5648 4.580675 4.912995 4.779715 4.96456 5.25974 5.05099 5.30609 4 4 4.521425 4.63327 4.39879 4.134825 4.55646 4.539895 4.40459 4.52435 4.50773 5.23322 4.60668 4.95611 4.74568 4.33561 4.545805 4.502785 4.50524 4.72569 4.87909 4.41886 4.48841 4.44885 4.10133 4.3181 4 4.78607 4.75581 8 4.614895 NA NA NA NA NA NA NA NA 143241 Dibenzo[de 5.64907 5.539285 5.68073 6.175145 5.29487 5.474495 5.48248 5.928215 6.203485 5.702925 5.19973 5.194185 6.026755 5.4978 5.419825 5.220095 5.78633 5.53722 5.17742 6.1945 5.81299 6.29724 5.63034 5.90775 5.96244 6.07364 6.16 5.965985 5.067955 5.451245 5.330295 5.56788 5.342875 6.07737 5.37337 6.40486 5.11044 5.29419 5.67283 5.65361 5.67156 5.54473 5.449025 5.08683 4.898135 5.343705 6.10691 4.68985 6.25266 5.39783 5.943705 6.18054 5.6882 5.46834 5.294195 5.65644 6.58034 6.71239 6.23936 5.55263 143491 Daunomycin 6.36993 6.10625 5.84224 6.14432 5.78154 5.78529 5.55505 5.92161 6.48551 5.98915 5.42705 5.33246 6.44068 5.89917 6.00125 5.96926 6.38973 6.03422 5.90134 5.95269 6.00365 5.78709 5.841365 5.95748 6.29337 4.57771 5.6451 5.71963 5.26467 5.99454 6.1961 5.58287 6.77051 6.24444 7.25449 7.0567 4.77158 6.08206 5.849805 5.72542 5.70142 5.99887 5.72662 5.46978 5.6935 5.66066 5.94803 5.5384 6.70286 6.13614 6.13561 5.84263 5.79569 5.70566 5.41775 5.58838 4.22606 5.57339 5.77806 5.8839 143648 Sauzivamycin 7.91505 7.52603 7.82713 7.46467 7.62908 7.475315 NA 7.77321 7.75209 7.38671 7.46265 7.48126 7.63794 7.34344 7.608655 7.00395 7.62135 7.40684 7.50244 7.12885 7.380335 7.57418 7.43839 7.91576 7.80809 7.67743 7.55623 7.66915 7.68361 7.72863 7.44778 8.10577 7.73711 7.66694 7.7375 NA 7.61108 7.518745 7.31085 7.472075 7.59657 NA NA NA 7.4675 7.45696 7.86595 7.573845 8.01339 7.48999 7.512255 7.71235 NA NA NA NA NA NA NA NA 144153 Datiscoside 6.40038 6.19914 6.36282 6.03513 6.55781 5.20686 6.32202 5 6.28927 5.67747 5.295505 5 5.89163 5.69112 6.014115 5.93555 6.466075 5.90588 6.34371 5.68259 6.48171 6.13816 5.80917 5.62641 6.07262 6.16752 5 5.7378 6.0566 5.24156 5.587585 5.54126 6.47391 5.47346 5.47809 5.89522 5.57681 5.6196 6.47529 5.80329 6.390965 5.88483 5.65914 5.63293 6.18672 6.44568 6.22005 5 5.881055 6.37251 NA NA NA NA NA NA NA NA NA NA 144168 2(1H)-Quinoxalinone 6.03577 5.7917 4.89006 4.98925 4.8785 4.81363 4.96176 4.99334 6.68659 4.79509 5.48111 4.71554 4.81334 4.79415 5.54084 4.69893 4.81 4.818 4.96629 4.77689 4.81659 5.243 4.68631 5.13271 5.3998 4.89954 5.59107 5.80529 5.29193 4.87587 4.97327 4.69496 6.24868 5.66737 5.74677 6.29476 4.9399 4.97996 4.66078 5.135275 5.60543 5.76523 4.89358 4.78953 4.88116 4.80214 5.21133 4.7075 6.7321 5.59326 NA 4.70477 4.90078 4.71747 4.95201 4.91737 4.90915 4.92204 5.03268 4.90307 144173 Quinoxaline 5.74495 5.70586 5.48519 5.242425 5.44297 4.90099 5.71009 5.53273 5.71916 4.7398 4.75521 4.74096 4.8274 4.81391 5.69826 4.74802 4.850755 5.28376 4.79322 4.85665 4.78485 5.48715 4.76561 5.42604 5.75029 5.66249 4.92312 5.06246 5.140535 5.57867 5.25791 4.8071 6.51645 5.844345 6.19434 6.2822 5.14083 5.47399 4.765855 5.62076 5.55167 5.72366 5.15653 4.79213 4.93911 4.795705 5.75246 4.795045 5.72725 5.728135 NA 5.41026 4.89814 4.71212 5.69384 5.47609 5.47222 5.46676 5.61893 5.68805 144310 144310 5.90577 5.48415 5.60459 5.72421 5.561 5.69574 5.50846 5.75888 5.69604 5.72512 5.25608 5.3627 5.58873 5.56051 5.10938 5.64848 5.05147 5.81419 5.73659 5.61537 5.68837 5.78894 5.589545 5.94619 5.78448 5.77736 5.92363 5.73652 5.81453 6.0756 5.66926 5.35322 6.071085 5.847505 5.760425 6.081595 5.52772 5.73774 5.30719 5.47573 5.475855 5.72692 5.65675 5.42659 5.51721 5.71584 5.61069 5.61142 5.98733 6.32617 5.65279 5.78091 5.51944 5.54046 5.48447 NA 5.52664 5.58806 5.54089 5.65475 144872 144872 5.79179 5.7601 5.265805 5.37408 5.67076 5.65799 5.72534 5.38278 6.43498 4.72102 5.230855 4.75058 4.90072 4.71754 5.69483 4.71915 4.94354 5.60739 5.10875 4.76653 5.448725 5.70534 4.73883 5.78701 5.85403 5.776425 5.084165 5.72181 5.741235 5.53965 5.035185 4.72348 6.26712 6.14952 6.09121 6.06845 5.74071 5.67145 4.73919 5.67933 5.79935 5.74271 5.72782 5.70228 5.68441 4.72877 5.79567 5.46205 6.3047 5.68102 5.57025 5.64185 5.22431 4.78515 5.77852 5.364815 5.77279 5.73382 5.69943 5.66662 145150 U 5.01455 5.112215 5.151635 5.05122 5.281595 5.069275 NA 5.27105 5.53401 4.6674 4.63722 4.965135 4.992825 4.96612 4.99829 4.93708 4.780435 4.95875 5.01009 4.75181 5.031255 4.94673 4.94647 5.001795 4.99425 4.95997 4.980255 4.897885 5.07595 5.059305 4.92151 4.754125 5.080385 4.9844 5.135585 NA 4.943525 5.027885 5.08557 4.790445 5.124215 NA NA NA 4.73974 4.71242 4.930275 4.529335 5.12711 5.19231 5.07656 5.07231 NA NA NA NA NA NA NA NA 145668 Cyclocytidine DP-anti-DNA-Ds-Dp-Di-Rs 6.18865 5.749405 3 5.05939 5.33251 6.14469 6.56885 5.58418 3 6.54419 3 3 6.936 6.4417 4.62911 4.69032 3.03125 5.03438 5.08077 4.63978 4.48689 3.18939 3 6.42804 5.04706 3.536135 3 3 3 6.117885 3 3.92886 7 4.050105 7 7 5.31183 5.4426 4.72592 5.54746 3.51924 6.19033 6.51505 3 4.21226 3 3.3125 5.15468 5.91855 3.32738 6.225125 5.621135 5.7793 5.64545 4.131865 3 4.61338 5.190905 3 3 146208 146208 4.6039 5.378175 4.60206 5.2322 4.60206 5.330105 NA 5.31087 5.21946 5.06996 4.60206 4.60206 6.091685 6.160365 5.61161 4.60206 5.16959 5.200385 5.422545 5.8718 6.33309 4.60206 4.60206 5.291515 4.60206 4.60206 4.60206 4.60206 4.64722 4.60206 4.788085 4.609695 4.60206 4.60206 4.81872 NA 5.30874 4.99738 5.13257 7.59669 5.54995 NA NA NA 4.60206 5.60275 4.60206 4.60206 4.80964 4.60206 4.63297 5.22603 NA NA NA NA NA NA NA NA 146396 [1 5.23489 5.52982 5.73823 5.65803 5.40694 5.77695 5.48136 6.0217 6.641555 6.789205 5.7311 5.49936 6.14726 5.8046 5.60371 6.131445 5.96147 6.39735 6.97239 5.46288 5.73532 5.87968 5.88929 5.70485 6.36022 4.31045 5.97012 5.80602 5.364305 5.80903 6.00579 5.96133 6.19946 5.82143 6.32742 6.2955 4.73557 6.1021 6.37329 5.62531 5.743085 5.72975 5.32916 5.17135 4.875265 5.92364 6.07805 5.75998 5.61502 5.93584 5.92244 4.48191 5.87581 5.64641 5.85442 NA 4.16136 4.8648 5.51431 NA 146397 Nitidine 5.40067 4.92231 5.60963 5.29918 5.22804 5.99242 4.92956 5.82985 6.52745 6.80043 5.6754 5.45122 5.72731 5.67857 5.61632 6.21742 6.65838 6.42974 6.84673 5.18487 5.68313 5.80569 5.684025 5.25684 5.78087 4 5.59837 5.80205 5.49906 5.70646 5.92141 5.92794 6.24873 5.21743 6.4408 6.021 4 6.34408 5.96167 5.62456 4.90743 5.41237 4.13699 4.57835 4.17774 5.44255 5.80734 5.84565 5.50644 5.66318 5.94464 4.56899 5.63247 5.59782 5.58116 5.53688 4 4.19442 5.18674 NA 146604 FUR 7.37966 7.222405 5.7246 6.33516 6.17929 6.456635 6.5174 6.769985 6.72488 7.981085 4.21162 6.09387 8 7.00556 4.76942 7.088615 5.773885 7.36833 6.976735 6.800405 7.726825 7.274525 7.46554 7.95999 7.61698 7.58839 7.11678 6.724055 6.143285 7.06579 7.32834 5.11761 7.09756 7.652965 7.08878 7.375385 7.3778 7.084425 5.92633 7.279705 6.665335 7.518 7.419245 5.56582 5.96165 7.15256 7.241865 5.87121 7.04168 7.193995 8 7.193265 6.791215 6.976235 5.99365 5.24456 7.558585 7.629605 7.01253 7.072535 148290 Alanine 5.33391 5.55026 5.64735 6.27991 5.23309 5.40956 6.48777 5.930745 5.85772 5.36757 5.24631 5.59497 5.49637 5.24449 5.0291 5.44344 5.261045 5.38136 5.52847 6.12099 5.74123 5.50506 5.52044 6.34951 5.60384 5.37288 5.48544 5.75774 5.0122 5.43166 5.51621 6.11122 5.55283 5.50835 5.19401 5.35512 4.9262 5.30908 4.73118 5.28324 5.25102 5.86351 4.8711 5.01471 5.33122 4.95585 5.62683 5.23523 5.58318 5.61094 6.03806 4.80663 5.59552 5.41502 5.63591 5.49524 6.52016 6.41391 5.30399 5.47268 150014 Hydrazine 4.09421 3.11504 3.09671 3.21825 3.24297 3.399355 3.358665 3.444095 3.44758 3.78178 3.14772 2.94224 3.86012 3.278215 3.31486 3.09477 3.156305 3.468165 3.36029 3.2697 3.26963 3.70725 2.93134 3.84818 3.48193 3.58758 3.47749 3.28653 3.25905 3.352355 3.46902 2.90707 4.17493 3.99505 3.82838 4.00298 3.32308 3.421 3.35809 3.41503 3.3839 3.63133 3.334975 3.06865 3.19412 3.27869 3.45057 3.10788 3.7208 3.643 3.809175 3.19145 3.02853 3.20805 3.50312 3.115865 3.67803 3.8746 2.9657 3.20597 150094 150094 5.47979 5.74724 4.72501 4.78508 5.47186 4.99722 5.71802 4.79034 6.35367 4.68914 4.70646 4.77713 4.74482 4.75197 5.68061 4.71998 4.76585 4.79936 4.85284 4.71394 4.77078 4.89399 4.80444 5.71827 5.75192 5.72305 4.78103 5.70266 5.68995 5.12416 4.69353 4.77198 5.64034 5.33869 5.61472 5.49101 5.74065 5.65939 4.77452 5.67938 5.648175 5.7005 5.75173 5.02975 5.4985 4.86534 5.73895 5.34313 5.59305 5.66968 5.53795 5.70797 4.69783 5.18878 4.60784 4.53792 4.80917 5.23993 5.64172 5.71732 150834 6H-Pyrido[4 5.124785 5.12508 4.72429 5.12387 4.788425 5.1903 NA 4.962305 5.22709 4.939805 5.088 5.00927 5.359285 5.02124 5.25276 4.83702 4.78283 5.01528 5.12087 5.070305 4.96761 5.16944 4.944945 5.353325 5.181005 5.187555 5.34626 4.959825 5.06166 5.267055 5.05947 5.305775 5.41806 5.232825 5.45411 NA 5.452965 5.134945 5.258555 5.26111 5.35271 NA NA NA 5.09078 5.28875 5.1748 5.25401 5.533465 5.438795 5.35798 5.31761 NA NA NA NA NA NA NA NA 152731 6H-Pyrido[4 6.32216 5.763835 5.7882 5.86467 5.75419 6.38713 NA 5.8482 5.87982 5.7933 5.998255 5.79012 6.45906 5.7674 5.745185 5.64664 5.74377 5.800875 6.68775 5.95938 5.87762 5.716395 5.7244 6.535455 6.48551 5.815975 5.84885 5.75131 5.735005 6.2843 5.84224 5.61614 7.508 6.062055 7.757 NA 5.80825 6.262115 5.738 5.82182 6.23765 NA NA NA 5.76312 5.78403 5.88979 5.66624 8.05799 5.9972 7.844855 6.07311 NA NA NA NA NA NA NA NA 153353 L-Alanosine RO-anti-RNA-Rs-Ds-Nr 6.50183 4.178365 3.97916 5.87325 4.55746 5.74004 4.7333 5.499625 4.558145 6.696065 4.37261 4.930235 6.21104 5.09236 3.92262 6.12219 4.13303 6.16836 5.1102 5.305945 4.995345 4.93298 4.86268 6.01394 4.76088 5.69211 6.477725 4.86278 4.70196 4.969195 6.51392 4.23751 5.024475 4.84449 4.70264 4.95236 5.79582 4.76705 5.42076 5.34162 4.5117 5.821585 5.55535 4.6448 4.27407 4.21586 4.589695 5.340805 5.054215 4.72634 5.97621 4.68916 5.406045 3.917015 3.30103 4.92065 5.218415 5.162335 5.03814 3.77851 153858 Maytansine TU-TU-Tu 8.89226 7.92825 7.75543 8.67346 7.62191 8.28824 8.02157 8.1926 8.54702 8.11158 8.07762 7.857365 8.53303 8.43465 8.53999 7.967225 8.35101 8.23584 8.22889 8.42955 7.80326 7.857455 8.56881 8.057705 8.29415 8.49655 8.06568 8.38744 8.16592 8.42933 8.50536 8.51737 8.54954 8.47066 8.50724 8.56059 7.940225 8.173215 8.14981 7.91826 7.92195 7.88972 8.24989 7.65706 8.118 8.294765 8.0382 7.84928 7.95684 8.39787 8.411045 8.22242 8.53438 8.03179 8.222765 8.23925 8.00668 7.96357 9.67809 8.122745 154756 4(1H)-quinazolinone 6.3166 6.85479 6.58533 6.81731 6.24947 5.64849 6.49223 6.74683 6.59632 6.22056 5.91234 5.81771 6.40654 6.11562 5.122105 6.32957 7.265495 6.47214 6.30669 6.43419 6.58568 6.52646 6.02924 6.48957 6.57651 6.51358 6.82313 6.92225 6.465745 6.075 6.38141 6.421595 6.39109 6.90319 6.22925 7.28578 6.32994 6.16625 6.506015 6.66267 6.64335 6.379895 6.33583 5.38474 6.327575 6.12886 6.54799 6.12533 6.84286 6.74177 6.83622 6.62752 6.55772 6.38229 5.95938 6.62951 7.55986 7.51529 6.32181 6.34959 155246 Benzamide 4.711265 4.74514 4.66798 4.789735 4.72123 4.268475 4.754985 4.685675 4.56043 4.357485 4.15107 4 4.41717 4.49771 4.60807 4 4.76053 4.35551 4.120115 4.62951 4.489725 4.70378 4.51597 4.71805 4.73329 4.70814 4.41076 4.33607 4.20053 4 4.17664 4.49213 4.52935 4.710375 4.538365 4.59149 4.705405 4.148385 4.23874 4.684435 4.17612 4.459445 4.151395 4.14576 4.716885 4.5147 4.75643 4.489 4.716395 4.59533 4.651415 4.47576 4.343695 4.044605 4.4489 4.543005 NA 4.702355 4.445635 4.6849 155693 9-Methoxy-2-methylellipticinium 5.21962 6.0916 5.558205 5.916495 5.56575 6.23255 4.88932 5.67144 6.27805 6.48865 6.10752 6.3071 5.78526 6.38386 5.681585 6.802635 6.85153 6.95891 7.049015 6.74491 6.60778 5.467 5.71725 5.80925 6.18321 4.471 5.90979 5.554685 5.7025 6.68481 5.58957 4.99663 5.88589 5.854275 6.6171 4.44103 4.45194 7.000505 4.80496 5.537425 6.32184 6.79401 5.39311 4.61412 4.9954 6.60463 6.33061 5.16511 4.80677 5.279285 5.77221 4.65745 5.34154 6.35703 5.72443 NA 5.23188 5.65877 5.80269 6.59091 155694 9-Methoxy-2 6.41194 6.66637 6.74711 6.4735 6.59759 6.934055 NA 6.89255 7.38147 6.80745 6.441445 6.87299 7.334095 6.82074 6.84229 7.24897 6.91693 7.66043 7.91277 7.291685 7.11702 6.26359 6.302065 6.917045 7.32568 5.33586 7.213465 6.73466 6.45051 7.317555 6.514315 6.17461 6.86055 6.60965 7.05085 NA 5.513685 7.514255 6.52751 6.53813 6.82079 NA NA NA 6.449015 7.542175 6.99866 6.300245 5.84915 6.51355 6.420235 4.99609 NA NA NA NA NA NA NA NA 156130 MELAMPODIN 4.41272 4.30528 4.2552 4.238735 4.23979 4.237335 NA 4.273765 4.78942 3.98148 4.08585 4.208755 4.158465 3.954645 4.23309 3.87491 4.04979 4.18316 4.16781 4.053 4.08338 4.16887 4.22304 4.340345 4.37657 4.220875 4.23777 4.26423 4.19157 4.148605 4.20558 3.882035 4.832785 4.11339 4.27394 NA 3.986595 4.106285 4.16095 4.257695 4.40463 NA NA NA 4.27507 4.144775 4.295045 4.014235 4.70425 4.42084 4.2619 4.10294 NA NA NA NA NA NA NA NA 156305 Methanesulfonamide 5.847145 5.66373 5.35945 5.70742 5.29291 5.6127 5.5177 5.918515 5.649475 6.32692 5.17002 5.26859 6.605055 5.99565 5.55997 5.795465 5.533315 5.731935 5.629215 5.791745 5.50418 5.546525 5.341995 5.64912 6.08103 5.630965 5.46517 5.313775 5.41194 5.5785 5.68086 5.80389 6.267045 5.60885 6.814465 6.92241 5.59855 6.173335 5.41343 6.519885 5.353945 5.59177 6.331235 5.18598 5.5064 6.080995 5.71813 5.409615 6.23975 5.72858 5.86997 5.39567 5.55741 6.44012 5.49851 5.14181 5.01622 5.14241 4.93564 5.52679 156625 CORALYNE 4.368925 5.13357 4.61829 4.84969 4.70338 4.83407 4.12035 5.119845 5.42014 4 4 4.476815 4.27472 4.43317 4.61538 5.44058 5.02775 5.3009 5.940695 4 5.07994 4.064915 4.8245 4.51245 4.67877 4 4.552185 4.85777 4.99181 4.712795 4.29679 4.315685 5.069265 5.01402 4.63946 4.84807 4.06842 5.259285 4.10749 4 4.22828 4.32254 4 4 4.7353 5.00196 5.317645 4.19267 4.50818 4.32994 5.005325 4.41865 4.74637 4.84896 4.69723 5.318415 5.37021 5.00503 5.41888 5.292225 157004 Nybomycin 5.90047 5.887355 5.745045 5.80129 5.734605 5.75243 NA 5.887225 5.93518 5.79504 5.59646 5.89158 6.13355 5.805765 5.65374 5.700805 5.73239 5.88232 6.04435 5.80615 5.857805 5.760565 5.84249 6.322795 6.24075 5.63666 5.894265 5.77774 5.93905 6.10439 5.962565 5.3455 6.010045 5.858695 6.354045 NA 5.697745 5.704925 5.69822 5.7748 5.831745 NA NA NA 5.67386 5.78736 5.89548 5.59925 5.63364 5.87832 5.66965 5.94493 NA NA NA NA NA NA NA NA 157035 2513-77-1 5.09198 4.87665 4.908095 4.86155 4.85963 4.795285 NA 4.8386 5.0716 4.08652 4.765215 4.67723 4.85753 4.284115 4.874205 3.98335 4.3653 4.30498 4.603285 4.62448 4.788725 4.53562 4.64121 4.92794 4.85422 4.899215 4.81222 4.879325 4.79262 4.75227 4.82106 4.179595 4.94251 4.65961 4.827605 NA 4.483765 4.8268 4.74109 4.980015 4.91711 NA NA NA 4.89617 4.75591 4.845285 4.755005 5.16984 5.01538 4.85772 4.83694 NA NA NA NA NA NA NA NA 157365 157365 -1.96284 -1.850285 -2.30103 -1.70875 -1.895325 -2.05231 -1.86501 -1.96091 -1.77165 -2.14623 -2.103235 -2.118465 -1.79955 -2.055415 -1.98555 -2.24349 -1.59515 -1.93818 -2.10548 -1.81968 -1.75918 -1.854635 -1.98585 -2.05123 -1.8493 -2.30103 -1.980855 -1.72399 -2.30103 -2.18123 -2.11505 -1.96596 -1.98175 -2.15219 -1.70814 -0.84985 -2.30103 -2.25709 -1.88566 -2.02587 -1.72715 -2.04108 -2.11224 -2.261525 -2.30103 -1.94814 -1.77036 -2.30103 -1.79917 -2.23616 -1.781845 -2.30103 -1.83853 -2.197575 -2.04262 -1.68854 -1.64133 -1.40602 -2.30103 -2.30103 157930 Sulfonium 5.67782 5.59983 5.8022 6.98343 5.46492 5.606945 6.43814 6.187875 6.48204 5.51561 6.8451 4.86958 5.63148 6.95749 5.37651 5.393095 5.6455 5.61163 5.62204 6.26923 7.18448 5.675435 5.622945 5.84781 5.46536 4.46417 6.29736 6.163945 6.42131 6.248175 6.11533 5.58549 5.65613 5.90057 5.196935 5.32541 4.64396 5.50435 6.46308 6.10479 5.152465 5.39294 5.15867 5.49892 6.15321 5.35312 5.91295 5.75937 6.09868 5.9723 5.55635 4.244295 5.869235 5.358815 4.90282 5.68502 5.638375 5.511165 NA 6.092295 157995 Fagaronine 4.12494 4.77683 4.40272 5.366585 4.12494 5.03636 NA 5.8177 6.65138 4.629555 4.332895 5.11065 4.990035 5.593515 4.618045 5.825835 5.55481 6.57036 7.011925 5.02088 5.54306 4.12494 4.39746 5.274425 4.84253 4.12494 4.12494 5.246875 5.22214 5.85826 4.67948 4.641195 5.672965 5.377955 5.92423 NA 4.12494 6.146035 4.93429 4.140495 4.616305 NA NA NA 4.12494 5.728885 4.829615 4.136645 4.12494 4.12494 5.49899 4.12494 NA NA NA NA NA NA NA NA 158036 1 5.79818 5.05817 4.699905 4.90307 5.20083 4.90815 4.98365 5.237795 5.49958 4.83923 4.92312 4.56793 4.85873 4.67333 4.83317 4.66553 4.94511 5.37915 5.39111 4.88293 5.35477 4.972435 4.81249 5.57582 5.71622 5.36814 4.89797 5.5317 4.90734 4.99776 4.93195 4.442305 5.61278 5.430865 5.36139 4.85441 4.81425 5.05372 4.40374 4.85967 5.510755 5.41412 4.85931 4.6183 4.96533 4.634675 4.91042 4.6556 5.26152 5.20654 5.577735 5.493215 NA NA NA NA NA NA NA NA 158382 4(1H)-Quinazolinone 5.38174 5.71348 5.5769 6.05112 5.05338 5.14205 5.64334 5.88053 5.74871 5.22536 5.09843 5.13141 5.47441 5.2223 5.32127 5.40173 5.71712 5.51943 5.17004 5.45803 5.731 5.659605 5.07875 5.58835 6.01864 5.965685 5.49309 6.00779 5.57156 5.2883 5.38292 5.65446 5.78925 6.42248 6.13266 6.27942 5.25185 5.16144 5.297935 5.51899 5.41781 5.3898 5.10371 5.09063 5.27811 5.10858 5.65308 5.0646 6.34375 6.27809 5.97055 5.67683 5.90896 5.29646 5.13062 5.620485 6.76738 6.72581 NA 5.221435 158383 4(1H)-Quinazolinone 5.65436 6.15676 5.80802 6.51509 4.92091 4.94565 6.086535 5.57402 5.93781 5.79224 5.53237 5.224585 5.7282 5.5 4.5085 5.699205 6.83054 5.7937 5.80124 5.82816 6.21401 6.33303 5.38262 6.42829 6.39127 6.302525 5.233085 6.61877 5.11905 5.22615 5.75 5.499285 6.1232 6.646445 6.40488 5.383535 5.15204 5.207645 5.289295 6.1633 5.95875 5.75968 5.19533 5.295 4.286325 5.32573 6.17324 5.21889 6.76104 6.2717 6.34145 5.80938 5.98698 5.77575 4.83835 5.966 7.212195 6.81967 5.43596 5.56481 158389 4(1H)-Quinazolinone 6.60839 7.21002 6.86444 7.24563 7.18851 5.82802 6.77104 7.28576 7.05658 6.41305 6.4767 5.96216 6.7108 6.3454 4.84292 6.36145 6.932545 6.67119 6.34739 6.81146 6.90683 7.03464 6.33096 7.02641 7.25555 7.29878 7.069845 7.61129 4.88476 6.3572 6.93832 6.98872 6.70146 7.69891 6.93308 7.599135 5.851195 6.31193 6.674245 6.68325 6.795465 6.39986 6.35223 6.273875 6.408715 6.51425 6.92041 6.07881 7.606625 7.38584 7.52938 6.97376 6.81217 6.47104 6.18382 7.018335 7.90539 7.86372 NA NA 161128 161128 4.65829 4.76012 4.52133 5.22029 4.77296 4.49162 5.13664 5.38822 6.79651 4.81273 4 4.5634 5.71544 4 5.29809 4 4.53003 4.49405 4.28383 4.37559 4.48565 6.03082 4.45615 4.54653 4.88428 4.40859 5.32891 6.586045 4.71536 4.48912 4.4 4 6.1047 6.4264 5.50137 4.96012 4.11881 4.48241 5.90975 4.43782 5.650375 5.20379 4.27786 4 4.208385 4.35734 4.66383 4.46851 5.80235 4.805175 4.87129 4.91493 4.68625 4.26405 4.42421 4 4.42986 4.83935 4.38474 5.897585 162907 6-(5-Hexen-1-yl)ellipticine 5.23068 5.008175 4.85034 5.30114 4.972 5.333905 NA 5.00139 5.350225 5.08258 4.78134 4.83784 5.18631 4.79014 5.453405 4.7549 4.88247 4.89803 4.89719 5.045935 4.87646 5.20746 4.95201 5.332475 5.357155 5.225385 5.01325 5.29834 5.26475 5.39009 4.990535 4.74527 5.41067 5.438185 5.562365 NA 5.21221 5.10076 5.0755 5.15561 5.256545 NA NA NA 5.368825 4.96198 5.43171 4.75597 5.67777 5.570245 5.09657 5.32388 NA NA NA NA NA NA NA NA 163027 Diketocoriolin 5.96483 5.46969 5.45377 5.43845 5.46235 5.49335 NA 5.46916 6.02012 4.514975 5.441245 4.53235 5.34395 4.634595 5.61967 4.527815 4.51069 5.02686 5.208 4.68788 5.095235 5.254215 5.26789 5.61444 6.11551 5.478375 5.10945 5.496695 5.35493 5.47599 5.377665 4.43105 7.164645 6.240675 6.46006 NA 4.61595 5.392735 5.11054 5.552415 5.5921 NA NA NA 5.51413 4.867825 5.967825 5.1559 6.92835 6.38008 5.447815 5.8617 NA NA NA NA NA NA NA NA 163088 Berbinium 3.99561 5.182565 4.4836 5.338725 4.70561 5.02476 NA 4.489815 5.204385 4.17851 4.16492 4.36697 4.84331 4.80795 4.31675 5.23138 4.37582 5.2185 5.31637 5.059125 4.42286 4.38288 4.75324 4.76295 4.44499 3.68273 5.0788 5.36833 5.015445 4.8734 4.44842 4.06342 4.84081 4.84507 5.06518 NA 3.81458 4.99931 3.98518 4.18806 4.15167 NA NA NA 4.908965 4.80466 5.10671 4.266825 4.81605 5.06897 4.8205 3.48812 NA NA NA NA NA NA NA NA 163443 163443 5.06341 4.92345 4.918015 4.896285 4.85818 4.89667 NA 5.03613 5.00262 5.0424 4.88583 4.915945 5.48963 5.12915 4.617045 4.9509 4.67241 4.85216 5.01259 4.97737 5.13191 4.82521 5.042685 5.36069 5.258765 5.038125 4.935305 4.85324 4.78857 5.22838 5.000425 5.30308 5.119785 5.07866 5.37881 NA 5.41029 5.48561 5.10662 5.27777 5.04514 NA NA NA 4.96884 4.9331 5.07435 4.95437 5.22362 5.162365 5.00432 5.17736 NA NA NA NA NA NA NA NA 163501 Acivicin RI-anti-RNA-Et-Nr 5.77186 5.53145 5.01723 5.61696 5.38153 5.364635 5.429355 5.536165 5.26537 6.060655 5.7643 5.1327 6.35303 5.731335 4.615605 5.36635 4.78846 5.6124 5.93384 5.883065 5.40708 6.053205 5.447805 6.171725 6.0526 6.09737 6.20903 5.49418 5.247035 5.620425 6.18311 4.888495 5.87239 5.54969 5.642615 6.1277 5.2777 5.33932 5.18978 5.52493 5.170995 5.43252 5.88543 5.48021 5.304565 5.209365 5.23901 5.21693 5.41132 5.41195 6.1825 5.33187 5.77048 5.642985 3.15132 5.48374 5.409395 5.414305 5.13073 5.17816 164011 Zorubicin (Rubidazone) T2-T2-T2-Db-In 7.131035 6.85852 6.34938 6.5627 6.24076 6.66285 6.627235 6.60845 6.648955 6.66449 6.10595 6.00856 7.53109 6.73285 6.89991 6.795165 6.531105 6.76567 6.5638 6.75029 6.528365 6.194595 6.264095 7.069255 6.89671 5.65309 6.39596 6.26806 5.848225 6.53058 6.599195 6.30665 7.20051 6.58599 7.39564 7.90309 5.59281 6.85165 6.38144 6.80482 6.611405 7.2582 7.082825 6.287095 6.28564 6.85847 6.31496 6.15368 7.25364 6.769865 7.257565 4.70564 6.678005 6.88973 6.26221 6.457075 6.44057 6.470305 6.51685 6.7218 164017 164017 5.968935 5.61969 5.663075 5.625085 5.62837 5.70695 NA 5.642075 5.698345 5.747705 5.66875 5.83182 6.20694 5.670835 5.69344 5.687195 5.70184 5.688885 5.928235 5.73049 5.7164 5.85884 5.721205 6.15745 6.09497 5.875045 5.8062 5.688615 6.103805 5.91197 5.72584 5.66846 6.27515 6.260945 6.59894 NA 5.700465 5.82211 5.67278 5.71977 5.72431 NA NA NA 5.69899 5.66316 5.830445 5.665915 5.758665 6.18635 5.7935 6.04093 NA NA NA NA NA NA NA NA 165563 Bruceantin 8.59871 8.609705 7.97992 8.63793 8.36891 8.391465 8.36179 8.34577 8.622065 8.21747 7.61175 7.53335 8.60793 8.04401 7.8721 8.48625 8.45416 8.4129 7.74078 7.73367 8.57286 8.42455 8.604725 8.47426 7.99407 7.618675 8.23156 8.44286 8.37814 7.90068 8.37993 8.280465 8.46779 8.49185 8.620255 8.5952 7.78126 7.794355 7.89499 7.525555 8.18047 7.72762 8.235945 7.74305 7.82732 8.46753 8.03027 7.77583 8.60142 8.55007 8.561275 7 7.8894 7.82549 7.546535 8.47671 8.02818 8.02317 7.582235 8.12073 167406 Urs-12-en-28-oic 5.10307 4.83624 4.92256 4.70962 4.95688 4.91587 NA 4.911705 4.87526 4.99904 4.912245 4.95829 4.89002 4.82967 4.90093 4.86074 5.450415 5.027575 5.389045 5.58625 4.97846 4.948865 4.96552 5.098115 5.29734 5.274885 5.018515 4.99402 4.89463 5.018 4.81795 4.81965 5.326435 5.454475 5.51998 NA 5.088865 4.88699 4.89254 5.024475 5.193865 NA NA NA 5.28915 4.90608 4.87015 4.93009 5.45173 5.209055 4.9053 4.99703 NA NA NA NA NA NA NA NA 167780 Asaley A7-ALK-A7-C2 5.588755 5.598635 5.60337 5.46394 5.22577 5.35069 5.54795 5.751415 5.77378 4.83439 4.72548 4.661255 5.465335 5.26533 5.7995 4.86167 4.8975 5.11878 5.37966 5.18218 5.55292 4.76997 4.83524 4.7864 5.10449 4.99057 4.68642 5.38939 4.7542 5.086545 4.86254 4.7786 6.1655 5.29867 6.3916 5.97853 5.164445 5.4972 4.72911 6.006 5.67488 5.64394 5.60434 4.79285 5.44832 4.78924 5.45753 4.78529 6.43045 5.52674 5.36727 4.721655 4.7942 5.22155 5.18739 5.409305 5.47429 5.56995 5.26979 5.6445 167781 Benzamide 4.91465 4.149385 4.26452 4.47887 4 4.859455 4.40799 5.15515 4.60317 4.622515 4.010945 4 5.475765 4.75296 4.09744 4.2093 4.41751 4.605655 4.56741 4.58468 4.63074 4.26226 4 4.361425 4.23248 4.016675 4 4.350965 4.08652 4.48814 4.34107 4.559955 5.274095 4.185995 5.272195 5.561245 4.557345 4.54615 4.28384 4.652365 4.39812 4.654345 5.2206 4 4 4.43326 4 4 5.270565 4.237155 4.419645 4.633065 4.171645 4.80633 4 4.00541 4.49051 4.13339 4.26983 4.639585 169627 2H-Pyran-3-carboxylic 4.87995 4.86806 4.85576 4.88056 4.890325 4.834485 NA 4.87184 5.49827 4.819725 4.90703 4.874495 4.85588 4.81129 4.86389 4.86193 4.881135 4.866455 4.864675 4.8484 4.88201 4.831245 4.859425 4.971865 4.92968 4.830525 4.85494 4.91508 4.95537 4.86715 4.87666 4.7058 5.20875 4.7758 4.97753 NA 4.86463 4.87052 4.85947 4.766165 4.87386 NA NA NA 4.88874 4.88185 4.99048 4.87169 5.51139 5.020515 4.83583 4.742615 NA NA NA NA NA NA NA NA 169716 2 5.20093 4.84324 4.77283 4.94244 4.72191 5.27602 4.83799 5.30331 5.12108 4.99284 4.61468 4.78195 5.64726 4.88011 4.84936 4.86911 4.86581 5.0645 5.01397 4.926 4.94671 4.9429 4.8166 4.91928 4.93964 4.87029 4.715785 4.90882 4.704 4.93731 4.84016 4.78037 5.65807 4.96715 5.64718 5.69192 4.83223 5.19282 4.90943 5.115425 4.82872 5.3362 5.41833 4.64249 4.859155 4.887965 4.81776 4.84497 5.89772 5.4726 5.057885 4.838395 NA NA NA NA NA NA NA NA 169780 ICRF-1 3.54368 3.61139 3.47381 3.714075 3.2683 3.84131 3.44898 3.53202 4.23402 4.65463 3.60206 3.38289 5.14795 3.96062 3.54249 3.53334 3.412505 3.585135 3.425945 3.56547 3.505315 3.916275 3.50374 4.01632 4.34995 3.83557 3.303645 3.53848 3.5503 3.50986 3.483335 3.26149 4.78663 3.5479 4.74716 3.43276 3.413965 3.57844 3.57108 4.086125 3.45858 3.53103 3.89728 3.64694 3.34232 4.07189 5.048755 3.40842 4.43084 3.47003 4.6788 3.49399 3.60191 3.594905 3.69057 3.540445 3.38956 3.55705 3.63394 3.92945 170365 Thiactin 5.95818 5.80171 5.78227 5.86562 5.86832 5.64463 5.77631 5.90784 6.58148 5.36077 4.739135 5.21097 5.74187 5.02895 6.0599 5.57069 5.741285 5.802815 5.8184 5.47578 5.760835 5.844015 5.175725 6.29975 6.38612 5.38505 5.7768 5.756145 4.85594 5.80155 5.01213 4.98948 6.41809 5.9783 6.43459 6.52022 4 5.713115 5.759045 5.534205 6.45492 5.81172 5.6347 5.56033 5.81915 5.72154 6.29017 4.70247 5.56987 6.1096 5.7007 4.234165 NA NA NA NA NA NA NA NA 170984 Pimozide 5.45745 5.63844 4.92877 5.57143 5.67902 5.02354 5.57449 4.94808 5.57108 4.98694 5.02363 5.00305 5.4216 4.82963 5.40877 4.87529 4.94252 5.12063 4.92897 5.33376 5.43301 5.56987 5.72118 5.24879 5.27476 5.509045 4.99724 5.45443 4.9538 4.91782 4.85842 4.91198 5.42044 5.47138 5.42769 5.60152 5.52835 4.90278 4.913075 4.93844 5.64234 5.43601 4.90629 4.9755 5.4804 4.92342 5.75155 4.91073 5.741 5.3612 4.92996 5.6367 4.95385 4.76136 4.87962 4.68693 4.99523 5.00973 NA 5.30589 172112 Spiromustine A7-ALK-A7-C2 4.0254 3.60206 3.60206 3.60206 3.60206 4.072045 NA 4.18796 4.24087 3.76483 3.60206 3.60206 4.118445 3.79921 4.19041 3.65687 3.60356 3.656265 4.06377 3.96783 4.09594 3.60206 3.60206 3.64719 3.680505 3.60206 3.60206 3.60206 3.60206 3.60206 3.60206 3.60206 4.3745 3.60206 4.482955 NA 3.60206 3.96455 3.60206 4.385305 4.141025 NA NA NA 3.60206 3.60206 3.60206 3.60206 4.50751 3.86548 3.99809 3.60206 NA NA NA NA NA NA NA NA 172610 METHYLUNDECYLPIPERIDINE 4.74043 4.02608 4.093475 4.32662 4.085725 4.230365 NA 4.42572 4.29948 4.04532 4.120015 4.06512 4.259465 4.11082 4.35802 4.09329 4.20143 4.19989 4.142845 4.06397 4.13433 4.71184 4.12054 4.418625 4.220165 4.399115 4.455845 4.071035 4.11893 4.119805 4.18879 4.0265 4.61501 4.734195 4.84092 NA 4.35559 4.17761 4.08785 4.304445 4.50363 NA NA NA 4.06095 4.127875 4.438235 4.131535 5.00513 4.755765 4.27561 4.12309 NA NA NA NA NA NA NA NA 172946 Colchicine 7.046855 7.4609 7.35948 7.5055 7.48812 6.863405 NA 7.11011 7.357555 6.07823 7.22112 6.80272 7.03612 6.65814 7.5055 6.71839 5.31383 7.043525 7.20852 7.083825 7.32643 6.97221 6.92282 7.059415 7.225285 6.448735 7.1561 7.48812 6.421095 6.92745 6.788485 6.75196 7.48812 7.5055 7.0675 NA 5.233955 6.62069 6.85084 7.018885 7.073555 NA NA NA 5.35097 7.0483 7.074765 3.5055 7.5055 7.48812 7.5055 5.156585 NA NA NA NA NA NA NA NA 174119 Cytochalasin 6.087925 5.72256 5.742775 5.46068 5.863505 5.52337 NA 5.588545 5.979705 5.35725 5.61107 4.913645 5.27054 5.6908 6.1234 5.60924 6.56776 5.56366 5.8473 5.591795 5.880775 5.67564 5.336135 5.61849 5.8864 5.909865 5.32745 5.75092 5.64097 5.61288 5.54745 5.232115 6.54374 6.06388 5.98922 NA 6.126785 5.77496 5.84819 6.27635 6.43339 NA NA NA 5.84668 5.67209 5.8706 5.0393 6.28215 5.99238 5.90152 5.64671 NA NA NA NA NA NA NA NA 174589 174589 6.608435 5.48523 5.65384 6.070415 5.38623 5.086305 5.562095 5.64441 5.46758 5.26995 5.38124 4.57294 5.2662 5.5478 5.27717 5.500185 5.851985 5.619495 5.23018 5.252835 5.71806 5.528075 4.54535 5.6222 5.63297 5.81978 5.528975 5.645635 4.370805 5.150765 5.32405 5.51396 5.86218 5.972205 5.77885 5.904025 5.18253 5.36126 5.48559 5.353595 4.97005 5.530695 5.15965 5.099285 5.21384 4.4103 4.98489 4.54121 5.98642 5.576165 5.45563 5.53375 5.41808 5.20042 5.12177 5.79163 6.27999 6.664015 5.97049 4.701645 175151 21 8 7.675535 6.3141 7.633355 7.57109 6.83691 7.35984 7.48362 7.34267 7.46905 7.83313 6.35264 7.932875 7.65968 7.610575 7.323705 8 7.81269 7.55077 7.30568 7.70013 7.85501 7.07009 7.18907 4.66453 8 4.766815 6.81617 8 4.58162 7.3518 7.55739 7.74088 5.59343 4.92098 7.18713 7.69349 5.300595 7.79567 7.922535 7.978445 6.94338 8 8 6.77721 7.5138 8 4.71082 7.084 6.270515 7.87015 4.67879 7.85122 8 8 7.76818 4.72397 7.63654 7.40672 NA 176324 Hydroxy 5.81229 4.759795 4.50571 6.04573 5.4612 5.51517 NA 5.49034 5.73407 5.753485 5.80993 5.342705 5.516025 5.57908 4.493725 5.28506 4.489955 5.51947 5.73497 5.55618 5.96575 6.63182 5.95437 5.679445 5.55948 5.876965 6.13107 6.23617 5.16874 5.496355 5.53045 5.09407 5.94257 5.752645 5.77743 NA 4.91656 5.403205 5.87865 5.686145 5.23497 NA NA NA 5.17586 4.41295 6.346955 5.35362 5.48156 5.675995 6.46059 5.21611 NA NA NA NA NA NA NA NA 176326 9-Chloroellipticine 5.86639 5.13422 5.73585 5.43281 5.08981 5.527255 NA 5.50227 5.68185 5.469515 5.391305 5.81157 5.88215 5.45648 5.33641 5.65895 5.52719 5.68021 5.71274 5.618795 5.67377 5.721825 5.12903 5.980925 5.836045 5.86871 5.74229 5.72365 5.725825 5.93961 5.552545 5.2772 5.87725 5.795485 6.00354 NA 5.57412 5.53072 5.42682 5.81942 5.86907 NA NA NA 5.217995 5.54181 5.64065 5.0975 5.784335 5.779935 5.77219 5.95562 NA NA NA NA NA NA NA NA 176327 Ellipticine 7.12323 6.216955 6.38485 6.39736 6.3197 6.554725 NA 6.366985 6.45907 6.56784 6.455875 6.98805 7.30242 6.36705 6.703255 6.436445 6.49217 6.75389 6.91976 6.543705 6.42146 6.915095 6.47374 7.25589 7.31691 6.99486 6.92906 6.350685 6.97459 6.735175 6.444145 6.31523 7.12996 7.01954 7.09896 NA 6.272805 6.550355 6.32566 6.26234 7.041715 NA NA NA 6.30935 6.20244 6.62719 6.383345 6.35624 6.797505 6.575325 6.56037 NA NA NA NA NA NA NA NA 176328 Ellipticine 6.87628 6.01407 6.091785 6.11771 6.084865 6.2617 NA 6.11576 6.46502 6.400385 6.21198 6.72907 7.01694 6.210265 6.13585 6.37083 6.13546 6.56605 6.74173 6.45081 6.20332 6.70576 6.388015 7.03983 7.118205 6.76831 6.814875 6.140435 6.782845 6.60446 6.31667 6.20109 6.83801 6.76475 7.353435 NA 6.09609 6.42712 6.07477 5.87445 6.522285 NA NA NA 5.9926 6.092355 6.77451 6.119255 6.09943 6.71959 6.65248 6.51577 NA NA NA NA NA NA NA NA 176503 Fastigilin 6.09677 5.23229 5.334105 5.421365 5.55627 5.504075 NA 5.89454 6.2067 5.056865 5.46955 5.290255 5.66973 5.102125 5.345215 5.11957 5.25236 5.40273 5.25812 5.25313 5.426345 5.41033 5.27829 5.70058 5.73 5.690135 5.32038 5.672575 5.31