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Diffstat (limited to '5x_cv/csv/FHM_hybrid.csv')
| -rw-r--r-- | 5x_cv/csv/FHM_hybrid.csv | 526 |
1 files changed, 0 insertions, 526 deletions
diff --git a/5x_cv/csv/FHM_hybrid.csv b/5x_cv/csv/FHM_hybrid.csv deleted file mode 100644 index 14e418f..0000000 --- a/5x_cv/csv/FHM_hybrid.csv +++ /dev/null @@ -1,526 +0,0 @@ -SMILES,WG.unity,Weta1.unity,Wlambda1.unity,Wgamma3.unity,BCUTp-1l,BCUTw-1l,WV.unity,Wgamma2.unity,Wnu1.unity,BCUTc-1l,Weta3.unity,Wnu2.unity,WA.unity,Weta2.unity,WD.unity,WK.unity,Wgamma1.unity,Wlambda2.unity,WT.unity,Wlambda3.unity,BCUTp-1h,BCUTc-1h,BCUTw-1h -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3, , , , , 3.84210753440857, 11.9989995956421, , , , -0.319447696208954, , , , , , , , , , , 9.00903129577637, 0.272101044654846, 16.0171489715576 -InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3, , , , , 5.37380027770996, 11.8500003814697, , , , -0.279696464538574, , , , , , , , , , , 9.48381042480469, 0.21060699224472, 15.9949178695679 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-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H, , , , , 3.51416921615601, 11.9989995956421, , , , -0.302195161581039, , , , , , , , , , , 7.78776216506958, 0.175212413072586, 16.0169315338135 -InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29, , , , , 5.03589868545532, 11.996319770813, , , , -0.371607571840286, , , , , , , , , , , 9.87275505065918, 0.163939967751503, 78.9183349609375 -InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H, , , , , 5.44077444076538, 11.8500003814697, , , , -0.297806769609451, , , , , , , , , , , 9.725754737854, 0.211620479822159, 78.9183349609375 -InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H, , , , , 5.08318376541138, 11.9985628128052, , , , -0.383502930402756, , , , , , , , , , , 8.43959712982178, 0.170323610305786, 34.9693794250488 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3, , , , , 4.91119718551636, 11.8900003433228, , , , -0.316117942333221, , , , , , , , , , , 9.60919380187988, 0.271375358104706, 15.9979305267334 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3, , , , , 5.67410945892334, 11.8500003814697, , , , -0.294892579317093, , , , , , , , , , , 9.23462009429932, 0.17067414522171, 14.0030794143677 -InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3, , , , , 4.36060333251953, 11.8900003433228, , , , -0.313240438699722, , , , , , , , , , , 7.26684141159058, 0.287212371826172, 15.9979267120361 -InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H, , , , , 4.9998083114624, 11.9985771179199, , , , -0.381513029336929, , , , , , , , , , , 8.1064624786377, 0.241984143853188, 34.9693794250488 -InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3, , , , , 4.75739336013794, 11.9933710098267, , , , -0.363891303539276, , , , , , , , , , , 7.58093690872192, 0.0272629335522652, 14.0091028213501 -InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3, , , , , 3.69651508331299, 11.9989995956421, , , , -0.370866566896439, , , , , , , , , , , 8.24479961395264, 0.179482787847519, 16.0169334411621 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3, , , , , 5.11146926879883, 11.8900003433228, , , , -0.316010445356369, , , , , , , , , , , 7.39258098602295, 0.0497731901705265, 14.003080368042 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H, , , , , 3.51154851913452, 11.9974756240845, , , , -0.261964380741119, , , , , , , , , , , 7.96063661575317, 0.416505128145218, 19.0012531280518 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3, , , , , 3.40737152099609, 11.8900003433228, , , , -0.319190263748169, , , , , , , , , , , 5.0014762878418, 0.301348567008972, 15.9959163665771 -InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3, , , , , 5.8886251449585, 11.8900003433228, , , , -0.157858908176422, , , , , , , , , , , 7.87297344207764, 0.0627245530486107, 12.1100749969482 -InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, , , , , 4.83066987991333, 11.8500003814697, , , , -0.383649498224258, , , , , , , , , , , 13.5926303863525, 0.20702463388443, 126.905471801758 -InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3, , , , , 5.4196195602417, 11.9986352920532, , , , -0.210488349199295, , , , , , , , , , , 8.06619071960449, 0.118471778929234, 34.9701538085938 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H, , 0.125, 0.0989999994635582, , 6.09337520599365, 11.8500003814697, 15.723600387573242, , 0.016100000590085983, -0.180664867162704, 0.5511000156402588, 0.32499998807907104, 8.748600006103516, 0.38690000772476196, 1.062999963760376, 0.24420000612735748, , 2.0044000148773193, 6.168300151824951, 4.064899921417236, 6.39342927932739, 0.119389533996582, 12.1500539779663 -InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3, , , , , 4.42643976211548, 11.6899995803833, , , , -0.406575083732605, , , , , , , , , , , 7.27672100067139, 0.214925944805145, 15.9949169158936 -InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3, , , , , 3.8460476398468, 11.9886627197266, , , , -0.388755083084106, , , , , , , , , , , 8.34525680541992, 0.209007367491722, 16.0059242248535 -InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3, , , , , 4.00575494766235, 11.9886016845703, , , , -0.386948317289352, , , , , , , , , , , 8.57217121124268, 0.217991590499878, 16.0062808990479 -InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3, , , , , 4.87362146377563, 11.8500003814697, , , , -0.385693669319153, , , , , , , , , , , 8.88694477081299, 0.211154118180275, 34.9688529968262 -InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H, , , , , 7.06024980545044, 11.998706817627, , , , -0.139938309788704, , , , , , , , , , , 11.6964206695557, 0.334519654512405, 34.9729766845703 -InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H, , , , , 4.72214365005493, 11.8500003814697, , , , -0.386683195829391, , , , , , , , , , , 8.38815784454346, 0.213395863771439, 15.9969234466553 -InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3, , , , , 5.16706943511963, 11.8500003814697, , , , -0.17175480723381, , , , , , , , , , , 8.69798755645752, 0.128573581576347, 12.1501264572144 -InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29, , , , , 4.90514421463013, 11.996319770813, , , , -0.408113777637482, , , , , , , , , , , 8.54413032531738, 0.143240392208099, 15.9982604980469 -InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2, , , , , 6.70983123779297, 11.8500003814697, , , , -0.259032756090164, , , , , , , , , , , 10.7335033416748, 0.135075509548187, 31.9720726013184 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3, , , , , 5.12437438964844, 11.9934787750244, , , , -0.361126929521561, , , , , , , , , , , 7.4797248840332, 0.0350184552371502, 14.0091009140015 -InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2, , , , , 6.47020959854126, 11.9968357086182, , , , -0.397283554077148, , , , , , , , , , , 8.58635234832764, 0.0947628319263458, 78.9183349609375 -InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, , , , , 2.58600783348083, 11.9978256225586, , , , -0.386568427085876, , , , , , , , , , , 4.2035059928894, 0.431900769472122, 19.0012512207031 -InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3, , , , , 5.29064178466797, 11.8500003814697, , , , -0.389836490154266, , , , , , , , , , , 8.83445072174072, 0.128187924623489, 15.9949178695679 -InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H, , , , , 4.83405113220215, 11.8500003814697, , , , -0.383770257234573, , , , , , , , , , , 8.40296936035156, 0.22214974462986, 34.9688529968262 -InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3, , , , , 5.24821901321411, 11.8900003433228, , , , -0.178678497672081, , , , , , , , , , , 6.9001350402832, 0.0451093055307865, 12.1100749969482 -InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2, , , , , 3.72299790382385, 11.789999961853, , , , -0.391683727502823, , , , , , , , , , , 5.44878435134888, 0.127269402146339, 15.9949150085449 -InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3, , , , , 4.22549629211426, 11.8900003433228, , , , -0.394438356161118, , , , , , , , , , , 9.28487968444824, 0.0909329056739807, 15.9949169158936 -InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3, , , , , 5.0686936378479, 11.8500003814697, , , , -0.370655387639999, , , , , , , , , , , 7.91922616958618, 0.211670652031898, 15.9949169158936 -InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3, , , , , 4.07305860519409, 11.9962921142578, , , , -0.402934849262238, , , , , , , , , , , 10.2180671691895, 0.175503149628639, 78.9183349609375 -InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3, , , , , 3.9469096660614, 11.8500003814697, , , , -0.385158479213715, , , , , , , , , , , 9.53162002563477, 0.185581594705582, 15.9959211349487 -InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, , , , , 4.7842755317688, 11.8500003814697, , , , -0.323016077280045, , , , , , , , , , , 8.76237010955811, 0.169135689735413, 15.9949178695679 -InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2, , , , , 4.02272319793701, 11.8500003814697, , , , -0.395729869604111, , , , , , , , , , , 8.35319709777832, 0.176754340529442, 15.9949169158936 -InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3, , , , , 4.80378913879395, 11.8900003433228, , , , -0.316274166107178, , , , , , , , , , , 9.69822788238525, 0.275619864463806, 15.9979286193848 -InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3, , , , , 4.15400981903076, 11.8900003433228, , , , -0.31593582034111, , , , , , , , , , , 7.13281869888306, 0.261476516723633, 15.9959182739258 -InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3, , , , , 4.69394540786743, 11.8500003814697, , , , -0.374850928783417, , , , , , , , , , , 7.52888250350952, 0.212457671761513, 15.9959182739258 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2, , , , , 3.50962138175964, 11.6899995803833, , , , -0.408277273178101, , , , , , , , , , , 4.74326276779175, 0.2129837423563, 15.9949150085449 -InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3, , , , , 3.88809776306152, 11.8900003433228, , , , -0.302334070205688, , , , , , , , , , , 9.39545059204102, 0.127547413110733, 15.9949178695679 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1, , , , , 4.90774440765381, 11.8900003433228, , , , -0.331164628267288, , , , , , , , , , , 12.8363523483276, 0.265190690755844, 15.995924949646 -InChI%3D1S%2FC14H11N%2Fc1-2-15-13-9-5-3-7-11%2813%2912-8-4-6-10-14%2812%2915%2Fh2-10H%2C1H2, , , , , 5.97571229934692, 11.8500003814697, , , , -0.26370108127594, , , , , , , , , , , 10.4251890182495, 0.185546532273293, 14.0030813217163 -InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2, , , , , 5.61879587173462, 11.8500003814697, , , , -0.172860696911812, , , , , , , , , , , 9.02783966064453, 0.143553793430328, 34.9688529968262 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2, , , , , 4.95766448974609, 11.9994735717773, , , , -0.18513411283493, , , , , , , , , , , 6.53172636032104, 0.185354650020599, 34.9701538085938 -InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H, , , , , 6.11088800430298, 11.8500003814697, , , , -0.230560034513474, , , , , , , , , , , 9.3579216003418, 0.141639247536659, 14.0030794143677 -InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29, , , , , 4.65603303909302, 11.8900003433228, , , , -0.325774312019348, , , , , , , , , , , 9.64867496490479, 0.278718113899231, 15.995922088623 -InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3, , , , , 6.08380889892578, 11.9884376525879, , , , -0.246465340256691, , , , , , , , , , , 11.4507570266724, 0.224268019199371, 31.9720726013184 -InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3, , , , , 3.8413462638855, 11.9989995956421, , , , -0.318470239639282, , , , , , , , , , , 9.00751495361328, 0.271687477827072, 34.9688529968262 -InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2, , , , , 4.39909029006958, 11.9935121536255, , , , -0.351154357194901, , , , , , , , , , , 8.71443462371826, 0.126365467905998, 34.9688529968262 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2, , , , , 5.09803342819214, 11.998706817627, , , , -0.214484810829163, , , , , , , , , , , 6.81075191497803, 0.110870480537415, 34.9701538085938 -InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H, , , , , 4.02821350097656, 11.9985513687134, , , , -0.302001923322678, , , , , , , , , , , 8.88443470001221, 0.165111243724823, 34.9693794250488 -InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3, , , , , 4.18013477325439, 11.8900003433228, , , , -0.31689265370369, , , , , , , , , , , 7.35077524185181, 0.262533932924271, 15.9979248046875 -InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3, , , , , 4.20208740234375, 11.9962692260742, , , , -0.349357426166534, , , , , , , , , , , 8.39113426208496, 0.268857687711716, 15.9982604980469 -InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2, , , , , 4.92425632476807, 11.8500003814697, , , , -0.384804934263229, , , , , , , , , , , 9.05768203735352, 0.272897034883499, 15.9969263076782 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3, , , , , 4.81318712234497, 11.8900003433228, , , , -0.368145644664764, , , , , , , , , , , 11.3913192749023, 0.226002112030983, 34.9688529968262 -InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3, , , , , 5.27649784088135, 11.9988794326782, , , , -0.196245178580284, , , , , , , , , , , 7.61915254592896, 0.0851667299866676, 78.9185180664062 -InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H, , , , , 5.38518095016479, 11.8500003814697, , , , -0.297849148511887, , , , , , , , , , , 9.25492858886719, 0.168914437294006, 15.9949178695679 -InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3, , , , , 3.87191462516785, 11.8500003814697, , , , -0.306848585605621, , , , , , , , , , , 8.34390544891357, 0.317232221364975, 30.973762512207 -InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3, , , , , 4.73172187805176, 11.8500003814697, , , , -0.385708421468735, , , , , , , , , , , 8.52399253845215, 0.129552438855171, 15.9949169158936 -InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H, , , , , 3.85621619224548, 11.8500003814697, , , , -0.302188664674759, , , , , , , , , , , 8.37519645690918, 0.167193859815598, 34.9688529968262 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3, , , , , 4.65437078475952, 11.8900003433228, , , , -0.378271877765656, , , , , , , , , , , 7.49042320251465, 0.13202939927578, 15.9949159622192 -InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 5.78997755050659, 11.9935512542725, , , , -0.365228414535522, , , , , , , , , , , 8.34213638305664, 0.151382058858871, 126.904472351074 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H, , , , , 3.64729332923889, 11.9989995956421, , , , -0.302103966474533, , , , , , , , , , , 8.20138645172119, 0.175942078232765, 16.0169315338135 -InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3, , , , , 3.81358575820923, 11.9962491989136, , , , -0.406791627407074, , , , , , , , , , , 7.35646438598633, 0.128023475408554, 15.9979438781738 -InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H, , , , , 3.62026858329773, 11.9989995956421, , , , -0.302118569612503, , , , , , , , , , , 9.04051208496094, 0.175281956791878, 34.9688529968262 -InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2, , , , , 6.59174537658691, 11.8999996185303, , , , -0.324848204851151, , , , , , , , , , , 9.87640571594238, 0.0953658372163773, 14.0030794143677 -InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3, , , , , 4.59952354431152, 11.9936571121216, , , , -0.363880038261414, , , , , , , , , , , 6.30075788497925, 0.0270443968474865, 14.0090980529785 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, , , , , 5.52943229675293, 11.8500003814697, , , , -0.32289120554924, , , , , , , , , , , 8.33563137054443, 0.167908579111099, 34.9688529968262 -InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3, , , , , 5.6069598197937, 11.8900003433228, , , , -0.166103914380074, , , , , , , , , , , 10.0307292938232, 0.054816473275423, 31.973072052002 -InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3, , , , , 5.36421346664429, 11.9885196685791, , , , -0.291112273931503, , , , , , , , , , , 7.81559324264526, 0.123809173703194, 14.0142478942871 -InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29, , , , , 3.53175282478333, 11.9989995956421, , , , -0.28025895357132, , , , , , , , , , , 8.34475803375244, 0.205294340848923, 16.0169315338135 -InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1, , , , , 5.45541620254517, 11.8500003814697, , , , -0.392200827598572, , , , , , , , , , , 9.94519519805908, 0.13123232126236, 15.9949178695679 -InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H, , , , , 7.35437154769897, 11.8500003814697, , , , -0.149917960166931, , , , , , , , , , , 9.99307823181152, 0.2048669308424, 78.9183349609375 -InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H, , , , , 6.66536998748779, 11.8500003814697, , , , -0.221645921468735, , , , , , , , , , , 9.8561429977417, 0.141946867108345, 14.0030822753906 -InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3, , , , , 4.11033344268799, 11.8900003433228, , , , -0.299514085054398, , , , , , , , , , , 7.4465503692627, 0.19112166762352, 15.9949169158936 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3, , , , , 2.80404543876648, 11.9889106750488, , , , -0.390170723199844, , , , , , , , , , , 4.01851272583008, 0.203633710741997, 16.0059242248535 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H, , , , , 5.93893146514893, 11.9985628128052, , , , -0.381213486194611, , , , , , , , , , , 10.5175161361694, 0.197612956166267, 34.9720077514648 -InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29, , , , , 4.6828875541687, 11.8500003814697, , , , -0.325804263353348, , , , , , , , , , , 9.42718982696533, 0.278741538524628, 15.995922088623 -InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29, , , , , 4.06132793426514, 11.996319770813, , , , -0.349151194095612, , , , , , , , , , , 7.97807693481445, 0.302897483110428, 15.9992866516113 -InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3, , , , , 4.93011665344238, 11.8900003433228, , , , -0.352269172668457, , , , , , , , , , , 8.69463920593262, 0.171281397342682, 15.9979295730591 -InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3, , , , , 3.91351795196533, 11.9989995956421, , , , -0.381172746419907, , , , , , , , , , , 10.3559436798096, 0.203045427799225, 78.9183349609375 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3, , , , , 4.99172258377075, 11.8900003433228, , , , -0.309662222862244, , , , , , , , , , , 9.67841529846191, 0.294980257749557, 31.9720726013184 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2, , , , , 4.1998724937439, 11.8999996185303, , , , -0.299189954996109, , , , , , , , , , , 6.76345872879028, 0.187722161412239, 15.9949159622192 -InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3, , , , , 4.87152767181396, 11.9988403320312, , , , -0.374881863594055, , , , , , , , , , , 9.89331912994385, 0.160143703222275, 78.9185180664062 -InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29, , , , , 4.84633588790894, 11.8500003814697, , , , -0.347981721162796, , , , , , , , , , , 8.33022594451904, 0.172199204564095, 15.9949169158936 -InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3, , , , , 4.27622842788696, 11.8900003433228, , , , -0.316598922014236, , , , , , , , , , , 7.23533821105957, 0.263066321611404, 15.9979267120361 -InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29, , , , , 4.78816223144531, 11.9961776733398, , , , -0.37256532907486, , , , , , , , , , , 9.12443447113037, 0.156706288456917, 15.9982633590698 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2, , , , , 3.73130869865417, 11.6899995803833, , , , -0.421804547309875, , , , , , , , , , , 5.73300552368164, 0.198424488306046, 15.9949159622192 -InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3, , , , , 3.86671495437622, 11.9964008331299, , , , -0.4217149913311, , , , , , , , , , , 6.50213479995728, 0.0696688741445541, 15.9979419708252 -InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, , , , , 3.90730977058411, 11.8500003814697, , , , -0.322895407676697, , , , , , , , , , , 7.35987186431885, 0.168441131711006, 18.9984035491943 -InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3, , , , , 5.56118726730347, 11.9968357086182, , , , -0.393833637237549, , , , , , , , , , , 7.26980113983154, 0.0898892357945442, 15.9974184036255 -InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3, , , , , 4.13709020614624, 11.8900003433228, , , , -0.299493551254272, , , , , , , , , , , 7.63408422470093, 0.129939824342728, 15.9949169158936 -InChI%3D1S%2F4C2H5.Sn.2H%2Fc4%2A1-2%3B%3B%3B%2Fh4%2A1H2%2C2H3%3B%3B%3B, , , , , 1.54799664020538, 11.8900003433228, , , , -0.178262382745743, , , , , , , , , , , 3.97961497306824, 12.2837715148926, 119.902191162109 -InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3, , , , , 3.77953267097473, 11.9963550567627, , , , -0.418272167444229, , , , , , , , , , , 7.32522439956665, 0.288387686014175, 15.9987020492554 -InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2, , , , , 4.86549234390259, 11.789999961853, , , , -0.388132452964783, , , , , , , , , , , 7.42250776290894, 0.129263490438461, 15.9949159622192 -InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3, , , , , 6.0181565284729, 11.8900003433228, , , , -0.162665963172913, , , , , , , , , , , 9.25697040557861, 0.0798167958855629, 31.973072052002 -InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H, , , , , 3.75809764862061, 11.9974966049194, , , , -0.302000671625137, , , , , , , , , , , 7.50200748443604, 0.234652385115623, 19.0029010772705 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H, , , , , 5.93843698501587, 11.9994735717773, , , , -0.14991594851017, , , , , , , , , , , 8.48476219177246, 0.286561369895935, 34.9710578918457 -InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1, , , , , 4.89612483978271, 11.8500003814697, , , , -0.33116340637207, , , , , , , , , , , 12.6504459381104, 0.265197455883026, 15.995924949646 -InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2, , , , , 5.22077751159668, 11.9985771179199, , , , -0.218649610877037, , , , , , , , , , , 7.3625373840332, 0.094338059425354, 34.9701538085938 -InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3, , , , , 4.0366530418396, 11.8900003433228, , , , -0.299498647451401, , , , , , , , , , , 6.85989236831665, 0.191089615225792, 15.9949159622192 -InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3, , , , , 5.91484212875366, 11.9934511184692, , , , -0.337607532739639, , , , , , , , , , , 8.74806976318359, 0.0472214445471764, 14.0091009140015 -InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298, , , , , 6.81868743896484, 11.9985771179199, , , , -0.190083131194115, , , , , , , , , , , 11.050009727478, 0.210910886526108, 34.9729766845703 -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3, , , , , 6.36878108978271, 11.99338722229, , , , -0.352364808320999, , , , , , , , , , , 9.93316173553467, 0.0796653926372528, 14.0091028213501 -InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H, , , , , 6.93021154403687, 11.9985513687134, , , , -0.201161757111549, , , , , , , , , , , 11.4128799438477, 0.170415669679642, 34.9720077514648 -InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29, , , , , 5.45105743408203, 11.9945917129517, , , , -0.278943091630936, , , , , , , , , , , 8.9102783203125, 0.147148042917252, 34.9688529968262 -InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29, , , , , 4.35419845581055, 11.9962921142578, , , , -0.389249563217163, , , , , , , , , , , 8.56803703308105, 0.220501258969307, 15.9979438781738 -InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3, , , , , 6.13492918014526, 11.8500003814697, , , , -0.161733090877533, , , , , , , , , , , 9.49176025390625, 0.141915291547775, 34.9698524475098 -InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, , , , , 6.3452467918396, 11.8500003814697, , , , -0.382047355175018, , , , , , , , , , , 11.1491479873657, 0.205074161291122, 78.9203338623047 -InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3, , , , , 6.56807088851929, 11.998706817627, , , , -0.146236628293991, , , , , , , , , , , 9.74131965637207, 0.29441624879837, 34.9710578918457 -InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3, , , , , 5.84590101242065, 11.9885540008545, , , , -0.268892675638199, , , , , , , , , , , 8.18025779724121, 0.179612562060356, 34.9688529968262 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296, , , , , 6.75458335876465, 11.998706817627, , , , -0.140288695693016, , , , , , , , , , , 9.79723739624023, 0.246189966797829, 34.9720077514648 -InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3, , , , , 5.21048736572266, 11.8900003433228, , , , -0.389563649892807, , , , , , , , , , , 8.11250305175781, 0.0669812858104706, 15.9949159622192 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H, , , , , 6.8662257194519, 11.8500003814697, , , , -0.178616106510162, , , , , , , , , , , 8.86676025390625, 0.121521204710007, 12.1501121520996 -InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, , , , , 4.39979314804077, 11.8500003814697, , , , -0.381498366594315, , , , , , , , , , , 9.28389167785645, 0.212777361273766, 34.9698524475098 -InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H, , , , , 3.79509139060974, 11.8500003814697, , , , -0.302183598279953, , , , , , , , , , , 7.68053960800171, 0.166244730353355, 15.9949159622192 -InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2, , , , , 5.77393245697021, 11.8500003814697, , , , -0.322837173938751, , , , , , , , , , , 9.44988632202148, 0.180318832397461, 34.9698524475098 -InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2, , , , , 3.63657259941101, 11.9530773162842, , , , -0.435488194227219, , , , , , , , , , , 6.10400676727295, 0.292533338069916, 14.049955368042 -InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3, , , , , 3.60753273963928, 11.9887399673462, , , , -0.388802200555801, , , , , , , , , , , 7.16225337982178, 0.208758264780045, 16.0059242248535 -InChI%3D1S%2F4C4H9.Sn.2H%2Fc4%2A1-3-4-2%3B%3B%3B%2Fh4%2A1%2C3-4H2%2C2H3%3B%3B%3B, , , , , 1.54799568653107, 11.8900003433228, , , , -0.17100465297699, , , , , , , , , , , 5.7695460319519, 12.2837724685669, 119.902191162109 -InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3, , , , , 4.09489059448242, 11.8900003433228, , , , -0.316491395235062, , , , , , , , , , , 6.86263465881348, 0.272400766611099, 15.9979219436646 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B, , , , , 3.95588779449463, 11.8900003433228, , , , -0.395409107208252, , , , , , , , , , , 6.84802627563477, 0.0610548108816147, 15.9949159622192 -InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3, , , , , 4.43584012985229, 11.8500003814697, , , , -0.298823088407516, , , , , , , , , , , 8.31215858459473, 0.168211653828621, 15.9949169158936 -InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2, , , , , 3.83902478218079, 11.9975233078003, , , , -0.317696303129196, , , , , , , , , , , 7.18550872802734, 0.255333453416824, 19.0029010772705 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H, , , , , 4.59418439865112, 11.8500003814697, , , , -0.385700523853302, , , , , , , , , , , 6.78688812255859, 0.209084287285805, 15.9949159622192 -InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3, , , , , 3.83926558494568, 11.8500003814697, , , , -0.371310412883759, , , , , , , , , , , 7.87230014801025, 0.211786687374115, 15.9959192276001 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29, , , , , 5.1519603729248, 11.8500003814697, , , , -0.347936511039734, , , , , , , , , , , 9.72113609313965, 0.218934029340744, 34.9698524475098 -InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29, , , , , 5.05649995803833, 11.9989995956421, , , , -0.302646368741989, , , , , , , , , , , 9.72507095336914, 0.412793606519699, 31.9728298187256 -InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H, , , , , 3.48461866378784, 11.9989995956421, , , , -0.385705500841141, , , , , , , , , , , 7.405198097229, 0.175368368625641, 16.0169315338135 -InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3, , , , , 4.30170965194702, 11.8900003433228, , , , -0.316609382629395, , , , , , , , , , , 7.43921947479248, 0.262564897537231, 15.9979286193848 -InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2, , , , , 5.16094017028809, 11.9962692260742, , , , -0.408924907445908, , , , , , , , , , , 8.76363086700439, 0.128613293170929, 15.9979429244995 -InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H, , , , , 4.04846572875977, 11.996319770813, , , , -0.408442109823227, , , , , , , , , , , 9.76681709289551, 0.135596513748169, 78.9183349609375 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-, , , , , 3.95588779449463, 11.8900003433228, , , , -0.395409107208252, , , , , , , , , , , 6.84802627563477, 0.0610548108816147, 15.9949159622192 -InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2, , , , , 3.61065411567688, 11.9531059265137, , , , -0.42994350194931, , , , , , , , , , , 6.00500249862671, 0.307193040847778, 34.9688529968262 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29, , , , , 4.71490955352783, 11.8900003433228, , , , -0.365452826023102, , , , , , , , , , , 8.80163097381592, 0.278822183609009, 15.9969244003296 -InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2, , , , , 4.49287557601929, 11.6899995803833, , , , -0.414708852767944, , , , , , , , , , , 8.46587944030762, 0.205989316105843, 14.0030784606934 -InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2, , , , , 3.64690613746643, 11.8500003814697, , , , -0.321188002824783, , , , , , , , , , , 9.02013206481934, 0.258154273033142, 34.9688529968262 -InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1, , , , , -2.35684433391725e-06, 11.9962186813354, , , , -0.347110509872437, , , , , , , , , , , 12.1273164749146, 0.372302383184433, 22.9897708892822 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H, , , , , 3.6015739440918, 11.9974756240845, , , , -0.261947870254517, , , , , , , , , , , 8.24088668823242, 0.417793273925781, 19.0012531280518 -InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H, , , , , 3.4660313129425, 11.9964008331299, , , , -0.403410255908966, , , , , , , , , , , 7.24813938140869, 0.265796035528183, 15.998703956604 -InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3, , , , , 3.9464054107666, 11.9886016845703, , , , -0.387318462133408, , , , , , , , , , , 8.33697605133057, 0.215538129210472, 16.0061416625977 -InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3, , , , , 5.60143041610718, 11.9885540008545, , , , -0.291785031557083, , , , , , , , , , , 7.19389247894287, 0.121391035616398, 14.0142469406128 -InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H, , , , , 3.78371405601501, 11.9974966049194, , , , -0.302079945802689, , , , , , , , , , , 7.6043815612793, 0.19095478951931, 19.0001335144043 -InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H, , , , , 4.24302864074707, 11.996319770813, , , , -0.405773997306824, , , , , , , , , , , 10.7215099334717, 0.155950337648392, 78.9193344116211 -InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 2.34299731254578, 11.8500003814697, , , , -0.343211859464645, , , , , , , , , , , 11.1323480606079, 0.135636687278748, 34.9688529968262 -InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3, , , , , 3.92593622207642, 11.996319770813, , , , -0.421717911958694, , , , , , , , , , , 7.07208299636841, 0.0696944445371628, 15.9979429244995 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H, , , , , 4.85275363922119, 11.9940271377563, , , , -0.413152068853378, , , , , , , , , , , 5.50876808166504, 0.133407592773438, 16.0005397796631 -InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3, , , , , 3.16481256484985, 11.9964008331299, , , , -0.406367719173431, , , , , , , , , , , 7.35204744338989, 0.334495961666107, 19.001407623291 -InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2, , , , , 5.55170917510986, 11.789999961853, , , , -0.294300466775894, , , , , , , , , , , 8.85850238800049, 0.12724557518959, 34.9698524475098 -InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H, , , , , 5.76899528503418, 11.998706817627, , , , -0.144798561930656, , , , , , , , , , , 8.80775833129883, 0.223458230495453, 34.9710578918457 -InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3, , , , , 5.0653190612793, 11.8900003433228, , , , -0.38064780831337, , , , , , , , , , , 6.91554260253906, 0.0511504970490932, 15.9949169158936 -InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3, , , , , 4.82799482345581, 11.8900003433228, , , , -0.377137184143066, , , , , , , , , , , 8.48325538635254, 0.124991230666637, 15.9949159622192 -InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3, , , , , 5.3509521484375, 11.9885759353638, , , , -0.354463428258896, , , , , , , , , , , 11.3380661010742, 0.303247660398483, 31.9730739593506 -InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2, , , , , 6.50529956817627, 11.8500003814697, , , , -0.313655167818069, , , , , , , , , , , 9.03689670562744, 0.136226654052734, 14.0040855407715 -InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2, , , , , 5.1206488609314, 11.789999961853, , , , -0.306948035955429, , , , , , , , , , , 7.4705662727356, 0.113308720290661, 12.2100791931152 -InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3, , , , , 5.14568424224854, 11.9988508224487, , , , -0.196193292737007, , , , , , , , , , , 8.16811466217041, 0.0854166895151138, 78.9185180664062 -InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H, , , , , 5.46296167373657, 11.8500003814697, , , , -0.375893026590347, , , , , , , , , , , 11.0231313705444, 0.154519304633141, 15.9949188232422 -InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H, , , , , 6.5654501914978, 11.8500003814697, , , , -0.226335898041725, , , , , , , , , , , 8.69901084899902, 0.130471497774124, 14.0030784606934 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3, , , , , 3.51460242271423, 11.8900003433228, , , , -0.284379482269287, , , , , , , , , , , 6.56926965713501, 0.453915268182755, 30.973762512207 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3, , , , , 3.59882807731628, 11.9989995956421, , , , -0.275286048650742, , , , , , , , , , , 8.25090026855469, 0.175847336649895, 16.0169982910156 -InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2, , , , , 5.20324659347534, 11.9985990524292, , , , -0.218639343976974, , , , , , , , , , , 7.22377252578735, 0.0943723320960999, 34.9701538085938 -InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3, , , , , 4.42962169647217, 11.8900003433228, , , , -0.29891049861908, , , , , , , , , , , 8.43704414367676, 0.134945437312126, 15.9949159622192 -InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3, , , , , 5.48162984848022, 11.8500003814697, , , , -0.32273069024086, , , , , , , , , , , 8.29286670684814, 0.128918573260307, 14.0030784606934 -InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2, , , , , 5.57416152954102, 11.9985990524292, , , , -0.211416080594063, , , , , , , , , , , 8.38400459289551, 0.114282250404358, 34.9701538085938 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3, , , , , 3.40818333625793, 11.9886989593506, , , , -0.38946196436882, , , , , , , , , , , 6.77340793609619, 0.206335827708244, 16.0059242248535 -InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3, , , , , 4.11524677276611, 11.8900003433228, , , , -0.299487978219986, , , , , , , , , , , 7.40813207626343, 0.191284835338593, 15.9949159622192 -InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2, , , , , 4.93945121765137, 11.9961566925049, , , , -0.415621072053909, , , , , , , , , , , 10.2236175537109, 0.269022792577744, 16.0008010864258 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3, , , , , 4.57270956039429, 11.9962692260742, , , , -0.407966464757919, , , , , , , , , , , 8.60394382476807, 0.272210091352463, 15.998703956604 -InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3, , , , , 4.89059591293335, 11.9934787750244, , , , -0.277698546648026, , , , , , , , , , , 9.14126205444336, 0.285362482070923, 15.9959230422974 -InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H, , , , , 2.86783647537231, 11.9976863861084, , , , -0.376508861780167, , , , , , , , , , , 5.32450532913208, 0.443044543266296, 19.0038108825684 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3, , , , , 3.89814376831055, 11.9962692260742, , , , -0.405562490224838, , , , , , , , , , , 8.24388885498047, 0.154987692832947, 15.998703956604 -InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2, , , , , 5.89617967605591, 11.9985628128052, , , , -0.321178555488586, , , , , , , , , , , 8.74905204772949, 0.158789753913879, 34.9693794250488 -InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2, , , , , 8.05116748809814, 11.8999996185303, , , , -0.143577560782433, , , , , , , , , , , 8.79258155822754, 0.0567212253808975, 12.1001720428467 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3, , , , , 5.01833963394165, 11.9985370635986, , , , -0.309661418199539, , , , , , , , , , , 9.89137744903564, 0.295068442821503, 34.971061706543 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3, , , , , 4.46905899047852, 11.9935121536255, , , , -0.325559437274933, , , , , , , , , , , 8.42350673675537, 0.152458503842354, 15.9949169158936 -InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3, , , , , 6.87114000320435, 11.9984741210938, , , , -0.22370083630085, , , , , , , , , , , 8.79827690124512, 0.0408639125525951, 31.973424911499 -InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, , , , , 7.40974998474121, 11.9988508224487, , , , -0.174667865037918, , , , , , , , , , , 10.9170436859131, 0.147736877202988, 78.91943359375 -InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3, , , , , 5.20174741744995, 11.9988651275635, , , , -0.196192249655724, , , , , , , , , , , 7.93279647827148, 0.0853820443153381, 78.9185180664062 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3, , , , , 3.54915952682495, 11.9989995956421, , , , -0.275410950183868, , , , , , , , , , , 7.77664184570312, 0.175356715917587, 16.0168704986572 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2, , , , , 6.87380933761597, 11.9985628128052, , , , -0.319339543581009, , , , , , , , , , , 10.4596910476685, 0.184110641479492, 34.9720077514648 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3, , , , , 4.68997287750244, 11.8500003814697, , , , -0.385681331157684, , , , , , , , , , , 7.50723648071289, 0.224214732646942, 15.9959182739258 -InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H, , , , , 12.8349380493164, 11.9998950958252, , , , -0.112350940704346, , , , , , , , , , , 18.8230228424072, 0.166204184293747, 126.906509399414 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3, , , , , 5.35393857955933, 11.8900003433228, , , , -0.37531965970993, , , , , , , , , , , 6.86320829391479, 0.12616890668869, 15.9949159622192 -InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3, , , , , 3.68244957923889, 11.8900003433228, , , , -0.315860152244568, , , , , , , , , , , 6.5028247833252, 0.301592171192169, 15.9959173202515 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3, , , , , 3.93445873260498, 11.9967393875122, , , , -0.336969047784805, , , , , , , , , , , 7.96666669845581, 0.261845171451569, 15.9977865219116 -InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13%2B, , , , , 4.72754430770874, 11.8500003814697, , , , -0.385721117258072, , , , , , , , , , , 8.43601417541504, 0.210066378116608, 15.9949188232422 -InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3, , , , , 5.11348104476929, 11.8500003814697, , , , -0.370678216218948, , , , , , , , , , , 8.11807346343994, 0.212317496538162, 15.9949178695679 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3, , , , , 5.10911273956299, 11.9885540008545, , , , -0.343069434165955, , , , , , , , , , , 6.95988607406616, 0.230354502797127, 15.9949169158936 -InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H, , , , , 5.77476978302002, 11.8500003814697, , , , -0.313176304101944, , , , , , , , , , , 11.0895690917969, 0.165554583072662, 30.973762512207 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3%2B, , , , , 3.65735983848572, 11.9934062957764, , , , -0.338266879320145, , , , , , , , , , , 8.94346523284912, 0.142308011651039, 15.9949178695679 -InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, , , , , 4.54796075820923, 11.8500003814697, , , , -0.323032528162003, , , , , , , , , , , 8.52862739562988, 0.269431591033936, 15.9959201812744 -InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2, , , , , 3.8363950252533, 11.8500003814697, , , , -0.393431693315506, , , , , , , , , , , 7.74520921707153, 0.211740657687187, 15.9959182739258 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2, , , , , 5.59424543380737, 11.998706817627, , , , -0.177462980151176, , , , , , , , , , , 8.76401519775391, 0.212212473154068, 34.9710578918457 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2, , , , , 4.87030792236328, 11.8999996185303, , , , -0.377120852470398, , , , , , , , , , , 8.66194915771484, 0.177967697381973, 15.9949169158936 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2, , , , , 4.24075794219971, 11.8500003814697, , , , -0.39540895819664, , , , , , , , , , , 9.41496086120605, 0.170555248856544, 15.9959211349487 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3, , , , , 5.56448459625244, 11.8500003814697, , , , -0.170049831271172, , , , , , , , , , , 8.64489936828613, 0.130159944295883, 12.1501121520996 -InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H, , , , , 4.10071611404419, 11.9985513687134, , , , -0.302113354206085, , , , , , , , , , , 9.39578628540039, 0.15403313934803, 34.9701538085938 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H, , , , , 2.72999811172485, 11.993597984314, , , , -0.345290243625641, , , , , , , , , , , 7.33478355407715, 0.0503652952611446, 34.9698524475098 -InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3, , , , , 4.99158668518066, 11.9984560012817, , , , -0.309695094823837, , , , , , , , , , , 10.6754837036133, 0.293627083301544, 31.9734268188477 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, , , , , 4.70967102050781, 11.9962921142578, , , , -0.383387863636017, , , , , , , , , , , 8.49813175201416, 0.156618356704712, 15.9982604980469 -InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, , , , , -2.00572912945063e-06, 11.9962329864502, , , , -0.347178131341934, , , , , , , , , , , 12.1098175048828, 0.284497112035751, 31.9720726013184 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29, , , , , 5.32272624969482, 11.9934511184692, , , , -0.335845917463303, , , , , , , , , , , 9.75038623809814, 0.212869003415108, 34.9698524475098 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3, , , , , 4.07594966888428, 11.8900003433228, , , , -0.299502551555634, , , , , , , , , , , 7.09377241134644, 0.191097632050514, 15.9949159622192 -InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3, , , , , 3.87368440628052, 11.8900003433228, , , , -0.302194476127625, , , , , , , , , , , 8.93419551849365, 0.127505883574486, 15.9949169158936 -InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H, , , , , 3.46688532829285, 11.9989995956421, , , , -0.275414705276489, , , , , , , , , , , 7.33500814437866, 0.175439268350601, 18.998405456543 -InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910, , , , , 7.27336740493774, 11.9985990524292, , , , -0.143226534128189, , , , , , , , , , , 11.8670063018799, 0.232119083404541, 34.9739570617676 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, , , , , 5.26696538925171, 11.8900003433228, , , , -0.322622269392014, , , , , , , , , , , 11.9415817260742, 0.21854105591774, 31.9740753173828 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3, , , , , 6.6308126449585, 11.9967393875122, , , , -0.390224009752274, , , , , , , , , , , 9.40177440643311, 0.0888718888163567, 15.9974184036255 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H, , , , , 4.34008932113647, 11.8500003814697, , , , -0.284574061632156, , , , , , , , , , , 9.96988582611084, 0.190784379839897, 15.9949188232422 -InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3, , , , , 4.75708484649658, 11.99338722229, , , , -0.363889992237091, , , , , , , , , , , 7.55831909179688, 0.0272369235754013, 14.0091028213501 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1, , , , , 4.91428899765015, 11.8999996185303, , , , -0.331164956092834, , , , , , , , , , , 12.8566961288452, 0.265200942754745, 15.995924949646 -InChI%3D1S%2FC23H22O6%2Fc1-11%282%2916-8-14-15%2828-16%296-5-12-22%2824%2921-13-7-18%2825-3%2919%2826-4%299-17%2813%2927-10-20%2821%2929-23%2812%2914%2Fh5-7%2C9%2C16%2C20-21H%2C1%2C8%2C10H2%2C2-4H3%2Ft16-%2C20%3F%2C21%2B%2Fm1%2Fs1, , , , , 4.95929622650146, 11.9961366653442, , , , -0.399039626121521, , , , , , , , , , , 11.0824022293091, 0.150240615010262, 16.0008087158203 -InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3, , , , , 5.44519567489624, 11.8500003814697, , , , -0.226955816149712, , , , , , , , , , , 8.1431303024292, 0.176794901490211, 14.0030784606934 -InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3, , , , , 4.58894443511963, 11.9989995956421, , , , -0.370959162712097, , , , , , , , , , , 5.86555194854736, 0.0023641767911613, 14.113076210022 -InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3, , , , , 4.82799386978149, 11.8900003433228, , , , -0.377409696578979, , , , , , , , , , , 8.48325824737549, 0.122740544378757, 15.9949169158936 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3, , , , , 6.0765175819397, 11.8900003433228, , , , -0.149102881550789, , , , , , , , , , , 8.13570690155029, 0.0750460997223854, 12.1101140975952 -InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H, , , , , 6.8829493522644, 11.8500003814697, , , , -0.257783323526382, , , , , , , , , , , 11.3768539428711, 0.184408590197563, 31.9720726013184 -InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3, , , , , 3.86844992637634, 11.9934511184692, , , , -0.33826532959938, , , , , , , , , , , 8.76669502258301, 0.127503052353859, 15.9949178695679 -InChI%3D1S%2FHN3.Na%2Fc1-3-2%3B%2Fh1H%3B%2Fq-1%3B%2B1, , , , , -8.84833980308031e-07, 13.8930740356445, , , , -0.269533097743988, , , , , , , , , , , 3.71343183517456, 0.000251695280894637, 22.9897689819336 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H, , , , , 6.83765602111816, 11.8500003814697, , , , -0.360007256269455, , , , , , , , , , , 9.46804618835449, 0.223460286855698, 15.9949178695679 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 2.34299874305725, 11.9936571121216, , , , -0.386426478624344, , , , , , , , , , , 7.6743950843811, 0.00850563868880272, 34.9688529968262 -InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, , , , , -2.24614882426977e-06, 11.9962329864502, , , , -0.347115010023117, , , , , , , , , , , 11.7285671234131, 0.372299611568451, 22.9897708892822 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29, , , , , 5.33533525466919, 11.9985513687134, , , , -0.347882807254791, , , , , , , , , , , 10.2648811340332, 0.15509931743145, 34.9701538085938 -InChI%3D1S%2FC6H2Cl2N2O4%2Fc7-3-1-4%288%296%2810%2813%2914%292-5%283%299%2811%2912%2Fh1-2H, , , , , 3.86515617370605, 11.9985628128052, , , , -0.196623742580414, , , , , , , , , , , 9.38216972351074, 0.187319114804268, 34.970157623291 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H, , , , , 3.75340366363525, 11.8500003814697, , , , -0.30213725566864, , , , , , , , , , , 7.50826692581177, 0.209350496530533, 15.9949169158936 -InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H, , , , , 3.55461239814758, 11.8500003814697, , , , -0.360675722360611, , , , , , , , , , , 8.42987060546875, 0.212389141321182, 15.9969253540039 -InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H, , , , , 6.49844932556152, 11.8500003814697, , , , -0.360669255256653, , , , , , , , , , , 8.31355381011963, 0.212330043315887, 15.9949178695679 -InChI%3D1S%2FC18H30O%2Fc1-16%282%2C3%2912-10-13%2817%284%2C5%296%2915%2819%2914%2811-12%2918%287%2C8%299%2Fh10-11%2C19H%2C1-9H3, , , , , 6.36253356933594, 11.8900003433228, , , , -0.385075896978378, , , , , , , , , , , 11.1952791213989, 0.109259977936745, 15.9949188232422 -InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3, , , , , 5.03814935684204, 11.8900003433228, , , , -0.170505166053772, , , , , , , , , , , 6.69988679885864, 0.0497785061597824, 12.1100749969482 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3, , , , , 4.7785701751709, 11.8900003433228, , , , -0.316401213407516, , , , , , , , , , , 9.43235492706299, 0.271344065666199, 15.9979267120361 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29, , , , , 4.48403167724609, 11.9984836578369, , , , -0.32416495680809, , , , , , , , , , , 10.9956121444702, 0.303534626960754, 31.972677230835 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3, , , , , 4.88548421859741, 11.8900003433228, , , , -0.374455004930496, , , , , , , , , , , 8.60542392730713, 0.115973308682442, 15.9959192276001 -InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3, , , , , 3.5645592212677, 11.8900003433228, , , , -0.3161361515522, , , , , , , , , , , 5.37165546417236, 0.301574528217316, 15.9959163665771 -InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3, , , , , 5.72648668289185, 11.8500003814697, , , , -0.230538979172707, , , , , , , , , , , 7.44781160354614, 0.135951638221741, 14.003077507019 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H, , , , , 4.71643447875977, 11.8500003814697, , , , -0.385701537132263, , , , , , , , , , , 8.25819301605225, 0.209899634122849, 34.9688529968262 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H, , , , , 6.57588672637939, 11.8500003814697, , , , -0.300669223070145, , , , , , , , , , , 8.92821025848389, 0.1692735850811, 14.003080368042 -InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3, , , , , 5.08037090301514, 11.8900003433228, , , , -0.329496800899506, , , , , , , , , , , 8.19259262084961, 0.0691761747002602, 14.0030765533447 -InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1, , , , , 5.03998279571533, 11.8500003814697, , , , -0.344288915395737, , , , , , , , , , , 9.56670093536377, 0.483899682760239, 31.9720726013184 -InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3, , , , , 4.74146509170532, 11.8500003814697, , , , -0.298753380775452, , , , , , , , , , , 9.71201038360596, 0.218971624970436, 34.9698524475098 -InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3, , , , , 5.30152559280396, 11.8500003814697, , , , -0.38511398434639, , , , , , , , , , , 8.36591625213623, 0.129681304097176, 15.9949169158936 -InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3, , , , , 4.41499614715576, 11.8500003814697, , , , -0.29883000254631, , , , , , , , , , , 8.227219581604, 0.176509886980057, 15.9949169158936 -InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29, , , , , 5.08720445632935, 11.9962692260742, , , , -0.37211537361145, , , , , , , , , , , 9.7215576171875, 0.15936566889286, 34.9698524475098 -InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3, , , , , 5.69215631484985, 11.8999996185303, , , , -0.300464868545532, , , , , , , , , , , 9.53669738769531, 0.089156299829483, 14.0030794143677 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H, , , , , 6.18343162536621, 11.9985628128052, , , , -0.380745410919189, , , , , , , , , , , 11.1922044754028, 0.193229749798775, 34.9729766845703 -InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3, , , , , 5.21565723419189, 11.8500003814697, , , , -0.322737723588943, , , , , , , , , , , 8.75859642028809, 0.129079416394234, 14.0030794143677 -InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29, , , , , 4.17734622955322, 11.9962921142578, , , , -0.375115931034088, , , , , , , , , , , 9.32845783233643, 0.145868748426437, 34.9688529968262 -InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%3F%2Fm0%2Fs1, , , , , 4.88399744033813, 11.8999996185303, , , , -0.392198741436005, , , , , , , , , , , 8.1190185546875, 0.0595926903188229, 15.9949159622192 -InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3, , , , , 4.03554821014404, 11.9962491989136, , , , -0.399006873369217, , , , , , , , , , , 8.61174011230469, 0.139298468828201, 15.9992876052856 -InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3, , , , , 4.75646781921387, 11.9934062957764, , , , -0.363888680934906, , , , , , , , , , , 7.51912498474121, 0.0272116214036942, 14.0091018676758 -InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2, , , , , 3.47409510612488, 11.9530916213989, , , , -0.432044297456741, , , , , , , , , , , 5.48600435256958, 0.301898568868637, 14.0499820709229 -InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, , , , , 4.67577600479126, 11.8900003433228, , , , -0.298808127641678, , , , , , , , , , , 9.73330402374268, 0.372997879981995, 31.9730739593506 -InChI%3D1S%2FC20H14O4%2Fc21-19%2823-15-9-3-1-4-10-15%2917-13-7-8-14-18%2817%2920%2822%2924-16-11-5-2-6-12-16%2Fh1-14H, , , , , 5.13574028015137, 11.8500003814697, , , , -0.305811583995819, , , , , , , , , , , 9.90858936309814, 0.27211731672287, 15.9979343414307 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3, , , , , 4.40868330001831, 11.8900003433228, , , , -0.30857852101326, , , , , , , , , , , 8.34800624847412, 0.194281533360481, 15.9949169158936 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2, , , , , 6.25058937072754, 11.8500003814697, , , , -0.370317816734314, , , , , , , , , , , 8.17138290405273, 0.137035444378853, 15.9949169158936 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2, , , , , 5.65861177444458, 11.9986352920532, , , , -0.213589757680893, , , , , , , , , , , 9.03900241851807, 0.114917285740376, 34.9710578918457 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3, , , , , 5.28008937835693, 11.8500003814697, , , , -0.31148424744606, , , , , , , , , , , 7.9875602722168, 0.168776705861092, 14.003077507019 -InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3, , , , , 3.73267269134521, 11.9989995956421, , , , -0.382836014032364, , , , , , , , , , , 9.85950756072998, 0.191600158810616, 16.0170707702637 -InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29, , , , , 3.68244814872742, 11.9963550567627, , , , -0.35136878490448, , , , , , , , , , , 6.89701747894287, 0.278705090284348, 15.9982585906982 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3, , , , , 3.68711113929749, 11.9886989593506, , , , -0.388801485300064, , , , , , , , , , , 7.47663021087646, 0.208773478865623, 16.0059242248535 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H, , , , , 3.61834383010864, 11.9963550567627, , , , -0.401944428682327, , , , , , , , , , , 7.85844564437866, 0.192689448595047, 15.9999933242798 -InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3, , , , , 4.4178352355957, 11.8500003814697, , , , -0.318523079156876, , , , , , , , , , , 8.48530864715576, 0.26917776465416, 34.9688529968262 -InChI%3D1S%2FC6HBr5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H, , , , , 7.12349653244019, 11.9988508224487, , , , -0.381501317024231, , , , , , , , , , , 14.0846977233887, 0.170589447021484, 78.9223785400391 -InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3, , , , , 4.45818185806274, 11.9967565536499, , , , -0.395989298820496, , , , , , , , , , , 7.59509372711182, 0.288409113883972, 15.9983024597168 -InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3, , , , , 5.06014823913574, 11.9985065460205, , , , -0.3607137799263, , , , , , , , , , , 10.233847618103, 0.265871316194534, 34.970157623291 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3, , , , , 4.11524677276611, 11.8900003433228, , , , -0.299502313137054, , , , , , , , , , , 7.5250768661499, 0.191105291247368, 15.9949159622192 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, , , , , 4.79124784469604, 11.998706817627, , , , -0.389718472957611, , , , , , , , , , , 9.97643280029297, 0.317739456892014, 34.9710578918457 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H, , , , , 5.24977684020996, 11.8500003814697, , , , -0.385381072759628, , , , , , , , , , , 9.20331478118896, 0.158435061573982, 15.9949169158936 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29, , , , , 4.77080821990967, 11.8500003814697, , , , -0.325772672891617, , , , , , , , , , , 9.74450874328613, 0.278736740350723, 15.995922088623 -InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H, , , , , 4.78075313568115, 11.9886379241943, , , , -0.296273916959763, , , , , , , , , , , 5.14172554016113, 0.111800193786621, 14.0142459869385 -InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3, , , , , 5.74754667282104, 11.8500003814697, , , , -0.308330982923508, , , , , , , , , , , 8.69286727905273, 0.136054158210754, 14.0030784606934 -InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3, , , , , 5.13253355026245, 11.8500003814697, , , , -0.322751492261887, , , , , , , , , , , 8.904616355896, 0.12912954390049, 14.0030813217163 -InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3, , , , , 4.4419960975647, 11.9986352920532, , , , -0.391045540571213, , , , , , , , , , , 6.69685029983521, 0.116863012313843, 34.9693794250488 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3, , , , , 5.97476625442505, 11.8500003814697, , , , -0.321181654930115, , , , , , , , , , , 9.05875682830811, 0.141450166702271, 34.9688529968262 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3, , , , , 5.8244686126709, 11.9885187149048, , , , -0.287165284156799, , , , , , , , , , , 8.27364444732666, 0.182332083582878, 14.014349937439 -InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3, , , , , 6.08556890487671, 11.8900003433228, , , , -0.161834090948105, , , , , , , , , , , 9.79494476318359, 0.0798034891486168, 31.973072052002 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29, , , , , 4.5205397605896, 11.8900003433228, , , , -0.324157893657684, , , , , , , , , , , 9.16732692718506, 0.303580760955811, 31.9720706939697 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3, , , , , 4.70089673995972, 11.8900003433228, , , , -0.316136986017227, , , , , , , , , , , 8.76800155639648, 0.270518034696579, 15.9979305267334 -InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3, , , , , 4.14896297454834, 11.9974966049194, , , , -0.267186254262924, , , , , , , , , , , 7.45538234710693, 0.183849215507507, 19.0001335144043 -InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3, , , , , 4.67864179611206, 11.993597984314, , , , -0.363880604505539, , , , , , , , , , , 6.6570291519165, 0.02707314863801, 14.0090990066528 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H, , , , , 5.88618183135986, 11.8500003814697, , , , -0.163073256611824, , , , , , , , , , , 8.22186851501465, 0.208271309733391, 34.9688529968262 -InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3, , , , , 3.84556651115417, 11.9989995956421, , , , -0.298838943243027, , , , , , , , , , , 9.00679779052734, 0.184763386845589, 34.9688529968262 -InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H, , , , , 4.1133828163147, 11.8500003814697, , , , -0.273977488279343, , , , , , , , , , , 7.88036012649536, 0.455896973609924, 30.973762512207 -InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29, , , , , 6.34404373168945, 11.8500003814697, , , , -0.199826404452324, , , , , , , , , , , 11.5133838653564, 0.216877803206444, 34.9688529968262 -InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3, , , , , 4.58680629730225, 11.8900003433228, , , , -0.299200713634491, , , , , , , , , , , 7.4110746383667, 0.132706537842751, 15.9949169158936 -InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2, , , , , 3.59359383583069, 11.9989995956421, , , , -0.320906460285187, , , , , , , , , , , 8.16714096069336, 0.179348975419998, 16.0169982910156 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, , , , , 4.69492340087891, 11.9962921142578, , , , -0.385672330856323, , , , , , , , , , , 8.38050651550293, 0.156472340226173, 15.9982604980469 -InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3, , , , , 5.36668729782104, 11.9939165115356, , , , -0.406360983848572, , , , , , , , , , , 6.74091863632202, 0.143871814012527, 16.0005397796631 -InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3, , , , , 4.67629194259644, 11.9962329864502, , , , -0.396297335624695, , , , , , , , , , , 9.2524938583374, 0.167616471648216, 15.99928855896 -InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3, , , , , 4.07130527496338, 11.789999961853, , , , -0.390429258346558, , , , , , , , , , , 6.44432830810547, 0.285461783409119, 15.996919631958 -InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29, , , , , 4.89909791946411, 11.9962692260742, , , , -0.345136046409607, , , , , , , , , , , 8.67341327667236, 0.298055678606033, 34.9688529968262 -InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3, , , , , 4.09559774398804, 11.8900003433228, , , , -0.299506425857544, , , , , , , , , , , 7.2509765625, 0.191105574369431, 15.9949169158936 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3, , , , , 5.13166809082031, 11.9988441467285, , , , -0.196196123957634, , , , , , , , , , , 8.22695732116699, 0.0854445546865463, 78.9185180664062 -InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H, , , , , 3.85910820960999, 11.8500003814697, , , , -0.360983908176422, , , , , , , , , , , 8.46780490875244, 0.212204203009605, 15.9959211349487 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H, , , , , 5.38322877883911, 11.8500003814697, , , , -0.385386258363724, , , , , , , , , , , 9.63482856750488, 0.133804306387901, 15.9949178695679 -InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3, , , , , 4.48631763458252, 11.8500003814697, , , , -0.322575300931931, , , , , , , , , , , 9.00253295898438, 0.271391868591309, 15.9979267120361 -InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3, , , , , 5.12339353561401, 11.8500003814697, , , , -0.315697252750397, , , , , , , , , , , 8.53689956665039, 0.136041358113289, 14.0030784606934 -InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2, , , , , 5.1681809425354, 11.9986352920532, , , , -0.218368798494339, , , , , , , , , , , 7.08301687240601, 0.0956682488322258, 34.9701538085938 -InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3, , , , , 4.24669885635376, 11.8500003814697, , , , -0.39444500207901, , , , , , , , , , , 9.61124420166016, 0.171900391578674, 15.9949178695679 -InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3, , , , , 3.87893414497375, 11.8900003433228, , , , -0.310055136680603, , , , , , , , , , , 7.88464641571045, 0.258849501609802, 15.9959173202515 -InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3, , , , , 4.11278915405273, 11.8900003433228, , , , -0.299517869949341, , , , , , , , , , , 7.50503730773926, 0.191129818558693, 15.9949178695679 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, , , , , 6.3706693649292, 11.9985628128052, , , , -0.197855725884438, , , , , , , , , , , 9.18192768096924, 0.165518701076508, 34.9701538085938 -InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H, , , , , 5.13098621368408, 11.8500003814697, , , , -0.365952372550964, , , , , , , , , , , 9.63842296600342, 0.147156074643135, 15.995922088623 -InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3, , , , , 5.91346168518066, 11.8500003814697, , , , -0.226020693778992, , , , , , , , , , , 8.7730712890625, 0.192233696579933, 14.0030784606934 -InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H, , , , , 6.90472459793091, 11.8500003814697, , , , -0.136898055672646, , , , , , , , , , , 11.7158117294312, 0.170327454805374, 31.973072052002 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H, , , , , 3.57423448562622, 11.9989995956421, , , , -0.38314563035965, , , , , , , , , , , 7.85739040374756, 0.191282019019127, 16.017068862915 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H, , , , , 5.20543336868286, 11.8500003814697, , , , -0.383504122495651, , , , , , , , , , , 8.92364120483398, 0.219751685857773, 34.9698524475098 -InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3, , , , , 4.23564338684082, 11.8500003814697, , , , -0.299620568752289, , , , , , , , , , , 8.81979370117188, 0.168827369809151, 15.9959192276001 -InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3, , , , , 3.90619826316833, 11.9963550567627, , , , -0.421716451644897, , , , , , , , , , , 6.81652355194092, 0.0696816220879555, 15.9979429244995 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3, , , , , 3.65282821655273, 11.9989995956421, , , , -0.38284894824028, , , , , , , , , , , 8.28764724731445, 0.191579192876816, 16.0170707702637 -InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3, , , , , 5.0734691619873, 11.9936571121216, , , , -0.361151725053787, , , , , , , , , , , 6.85258102416992, 0.0347045995295048, 14.0090980529785 -InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, , , , , 4.29382276535034, 11.9962329864502, , , , -0.369982093572617, , , , , , , , , , , 11.3537540435791, 0.371293902397156, 15.9987077713013 -InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3, , , , , 4.93612432479858, 11.8900003433228, , , , -0.364439159631729, , , , , , , , , , , 9.84442234039307, 0.265844136476517, 15.9969310760498 -InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3, , , , , 7.06327199935913, 11.8900003433228, , , , -0.135899320244789, , , , , , , , , , , 10.7540102005005, 0.0928706154227257, 31.973072052002 -InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3, , , , , 4.11067056655884, 11.789999961853, , , , -0.312303423881531, , , , , , , , , , , 7.12228536605835, 0.285381853580475, 15.9959192276001 -InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, , , , , 4.54441928863525, 11.8500003814697, , , , -0.382268011569977, , , , , , , , , , , 10.7301340103149, 0.210724666714668, 78.9193344116211 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3, , , , , 5.90784358978271, 11.8500003814697, , , , -0.300410836935043, , , , , , , , , , , 8.6097469329834, 0.170313075184822, 14.0030784606934 -InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29, , , , , 5.32768487930298, 11.8999996185303, , , , -0.293162286281586, , , , , , , , , , , 9.7328405380249, 0.140058040618896, 78.9183349609375 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, , , , , 5.6944317817688, 11.8500003814697, , , , -0.381290912628174, , , , , , , , , , , 9.41365432739258, 0.221149474382401, 34.9708518981934 -InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3, , , , , 3.94660615921021, 11.8500003814697, , , , -0.311799257993698, , , , , , , , , , , 7.97587156295776, 0.169963404536247, 18.9984035491943 -InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3, , , , , 5.31878805160522, 11.8500003814697, , , , -0.322603613138199, , , , , , , , , , , 12.2949371337891, 0.219354003667831, 34.9688529968262 -InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3, , , , , 5.31243562698364, 11.8900003433228, , , , -0.302894741296768, , , , , , , , , , , 8.85288047790527, 0.057039849460125, 14.0030784606934 -InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3, , , , , 3.99731254577637, 11.8900003433228, , , , -0.299997180700302, , , , , , , , , , , 6.70650577545166, 0.196793541312218, 15.9959173202515 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3, , , , , 6.0753436088562, 11.8500003814697, , , , -0.170405223965645, , , , , , , , , , , 8.77602672576904, 0.1299958974123, 12.1500968933105 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3, , , , , 3.6579601764679, 11.9964618682861, , , , -0.406782597303391, , , , , , , , , , , 5.26001596450806, 0.127963021397591, 15.9979419708252 -InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3, , , , , 4.75106000900269, 11.8500003814697, , , , -0.385725408792496, , , , , , , , , , , 8.830810546875, 0.129635974764824, 15.9949188232422 -InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3, , , , , 5.32749080657959, 11.8900003433228, , , , -0.170406445860863, , , , , , , , , , , 8.99904441833496, 0.0499920696020126, 31.9720706939697 -InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3, , , , , 4.11527585983276, 11.6899995803833, , , , -0.406716465950012, , , , , , , , , , , 5.96825408935547, 0.214733690023422, 15.9949159622192 -InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29, , , , , 4.45033168792725, 11.8900003433228, , , , -0.280253201723099, , , , , , , , , , , 9.6676139831543, 0.205221638083458, 15.9949178695679 -InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3, , , , , 4.71817922592163, 11.9935512542725, , , , -0.363881945610046, , , , , , , , , , , 6.97139120101929, 0.0270948354154825, 14.0090990066528 -InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1, , , , , -4.14888472732855e-06, 11.8500003814697, , , , -0.412000238895416, , , , , , , , , , , 9.74395084381104, 0.242969110608101, 22.9897708892822 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29, , , , , 4.67193412780762, 11.9885931015015, , , , -0.369542807340622, , , , , , , , , , , 7.9835057258606, 0.236995249986649, 34.9688529968262 -InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3, , , , , 4.38336944580078, 11.8900003433228, , , , -0.307951807975769, , , , , , , , , , , 7.40301561355591, 0.288610875606537, 15.9959182739258 -InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H, , , , , 4.89019441604614, 11.9962062835693, , , , -0.407971262931824, , , , , , , , , , , 8.92143154144287, 0.272880017757416, 15.998706817627 -InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3, , , , , 3.75590395927429, 11.9529848098755, , , , -0.436739772558212, , , , , , , , , , , 7.53557586669922, 0.289353936910629, 14.0499601364136 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3, , , , , 4.66280746459961, 11.8500003814697, , , , -0.385779947042465, , , , , , , , , , , 7.44366121292114, 0.212441891431808, 15.9959182739258 -InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3, , , , , 4.19155120849609, 11.8900003433228, , , , -0.31689265370369, , , , , , , , , , , 7.57010507583618, 0.262561798095703, 15.9979286193848 -InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2, , , , , 5.08658981323242, 11.8500003814697, , , , -0.329438149929047, , , , , , , , , , , 8.0701904296875, 0.135896176099777, 14.003077507019 -InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29, , , , , 4.86962556838989, 11.9966878890991, , , , -0.36772221326828, , , , , , , , , , , 8.58950233459473, 0.221948966383934, 34.9698524475098 -InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B, , , , , 5.62172222137451, 11.8900003433228, , , , -0.385509252548218, , , , , , , , , , , 9.06598377227783, 0.0808378756046295, 15.9949188232422 -InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3, , , , , 3.7514328956604, 11.9530162811279, , , , -0.436738669872284, , , , , , , , , , , 7.35010242462158, 0.289336770772934, 14.0499582290649 -InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2%2B%2C7-3%2B, , , , , 5.14689016342163, 11.9943227767944, , , , -0.342825949192047, , , , , , , , , , , 9.28170108795166, 0.226503059267998, 15.9969291687012 -InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1, , , , , 6.44317722320557, 11.9985628128052, , , , -0.20925572514534, , , , , , , , , , , 9.49198246002197, 0.123499035835266, 34.9701538085938 -InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3, , , , , 5.21049308776855, 11.8900003433228, , , , -0.391967982053757, , , , , , , , , , , 8.11251163482666, 0.0716043710708618, 15.9949159622192 -InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2, , , , , 6.04848432540894, 11.8500003814697, , , , -0.231516033411026, , , , , , , , , , , 8.84068393707275, 0.137736469507217, 14.0040864944458 -InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2, , , , , 6.4537501335144, 11.8999996185303, , , , -0.152797445654869, , , , , , , , , , , 6.65383243560791, 0.0472849607467651, 12.1000823974609 -InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3, , , , , 7.41219234466553, 11.8900003433228, , , , -0.149546504020691, , , , , , , , , , , 10.9665756225586, 0.0927481204271317, 31.9720706939697 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1, , , , , 5.45230579376221, 11.8999996185303, , , , -0.392198026180267, , , , , , , , , , , 9.46119403839111, 0.0678824782371521, 15.9949169158936 -InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3, , , , , 3.87849545478821, 11.9962921142578, , , , -0.405563205480576, , , , , , , , , , , 7.98352813720703, 0.154961228370667, 15.9987030029297 -InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2, , , , , 3.55239701271057, 11.9974966049194, , , , -0.322407871484756, , , , , , , , , , , 7.88686323165894, 0.418439030647278, 19.0020351409912 -InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3, , , , , 4.43002700805664, 11.8900003433228, , , , -0.294703304767609, , , , , , , , , , , 11.0623216629028, 0.152430862188339, 15.9949178695679 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298, , , , , 8.03598403930664, 11.998706817627, , , , -0.136371359229088, , , , , , , , , , , 12.6744661331177, 0.357137441635132, 34.9739570617676 -InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3, , , , , 5.12837696075439, 11.8500003814697, , , , -0.322758227586746, , , , , , , , , , , 8.91192436218262, 0.129155471920967, 14.0030822753906 -InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H, , , , , 6.25292825698853, 11.8500003814697, , , , -0.163492932915688, , , , , , , , , , , 9.66638469696045, 0.219476193189621, 34.9708518981934 -InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3, , , , , 5.84320592880249, 11.8500003814697, , , , -0.382268279790878, , , , , , , , , , , 12.4761953353882, 0.155130878090858, 34.9718551635742 -InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2, , , , , 3.47840285301208, 11.9974966049194, , , , -0.322902083396912, , , , , , , , , , , 7.60235261917114, 0.419719904661179, 19.0020351409912 -InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H, , , , , 3.58918738365173, 11.9974966049194, , , , -0.385704457759857, , , , , , , , , , , 8.03352165222168, 0.419191390275955, 19.0012550354004 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H, , , , , 5.71635961532593, 11.8500003814697, , , , -0.230555355548859, , , , , , , , , , , 6.16526651382446, 0.168778285384178, 14.0030765533447 -InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H, , , , , 3.54940629005432, 11.9963550567627, , , , -0.40559595823288, , , , , , , , , , , 7.58163452148438, 0.188699692487717, 15.9987030029297 -InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3, , , , , 5.56950426101685, 11.8900003433228, , , , -0.166104257106781, , , , , , , , , , , 9.43381118774414, 0.0548526607453823, 31.973072052002 -InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29, , , , , 5.24327611923218, 11.9945907592773, , , , -0.289813041687012, , , , , , , , , , , 8.44486331939697, 0.159126102924347, 14.008918762207 -InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29, , , , , 4.98258543014526, 11.9935121536255, , , , -0.352196127176285, , , , , , , , , , , 8.85388088226318, 0.141923546791077, 15.9949178695679 -InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H, , , , , 4.72221946716309, 11.8500003814697, , , , -0.385748952627182, , , , , , , , , , , 8.35084819793701, 0.212347164750099, 15.9959211349487 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3, , , , , 5.76818132400513, 11.8500003814697, , , , -0.173357054591179, , , , , , , , , , , 7.53483390808105, 0.126830875873566, 12.1500682830811 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3, , , , , 4.98715209960938, 11.8500003814697, , , , -0.385408461093903, , , , , , , , , , , 8.05052280426025, 0.129504442214966, 15.9949169158936 -InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3, , , , , 3.9171769618988, 11.9961957931519, , , , -0.399070531129837, , , , , , , , , , , 8.67718315124512, 0.137601867318153, 15.998706817627 -InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3, , , , , 4.29777812957764, 11.8900003433228, , , , -0.261926412582397, , , , , , , , , , , 8.30914211273193, 0.124714642763138, 14.0030784606934 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3, , , , , 4.77099704742432, 11.8900003433228, , , , -0.316136717796326, , , , , , , , , , , 9.04839897155762, 0.270542800426483, 15.9979305267334 -InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2, , , , , 4.66637229919434, 11.8999996185303, , , , -0.392487913370132, , , , , , , , , , , 7.06103181838989, 0.121879480779171, 15.9949159622192 -InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3, , , , , 3.65290951728821, 11.8900003433228, , , , -0.378589272499084, , , , , , , , , , , 6.07047367095947, 0.301665753126144, 15.996919631958 -InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3, , , , , 4.44107437133789, 11.9937324523926, , , , -0.36390745639801, , , , , , , , , , , 5.67201805114746, 0.0268030297011137, 14.0090980529785 -InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29, , , , , 4.9187593460083, 11.9962921142578, , , , -0.373358607292175, , , , , , , , , , , 8.85850620269775, 0.166599303483963, 15.9982604980469 -InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3, , , , , 3.47449779510498, 11.8900003433228, , , , -0.302846014499664, , , , , , , , , , , 7.09523820877075, 0.119987949728966, 15.9949159622192 -InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3, , , , , 4.72344064712524, 11.9985437393188, , , , -0.318471372127533, , , , , , , , , , , 9.67850971221924, 0.271381348371506, 34.9701538085938 -InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1, , , , , -1.52831478317239e-06, 11.8500003814697, , , , -0.247221350669861, , , , , , , , , , , 7.82828330993652, 0.363328129053116, 22.9897708892822 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29, , , , , 4.33389711380005, 11.8500003814697, , , , -0.348077178001404, , , , , , , , , , , 11.9949417114258, 0.371299713850021, 15.9969263076782 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H, , , , , 5.69443273544312, 11.9985628128052, , , , -0.383354634046555, , , , , , , , , , , 10.7653856277466, 0.193374395370483, 34.9720077514648 -InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3, , , , , 3.531898021698, 11.9989995956421, , , , -0.318528324365616, , , , , , , , , , , 8.34938335418701, 0.26918751001358, 16.0169982910156 -InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2, , , , , 4.29883909225464, 11.8999996185303, , , , -0.308971852064133, , , , , , , , , , , 8.25890731811523, 0.285639554262161, 15.9959192276001 -InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H, , , , , 3.85390305519104, 11.996319770813, , , , -0.40844789147377, , , , , , , , , , , 7.88513231277466, 0.135438695549965, 15.9982595443726 -InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3, , , , , 5.75672149658203, 11.8900003433228, , , , -0.165716707706451, , , , , , , , , , , 10.2824459075928, 0.0552015490829945, 31.973072052002 -InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3, , , , , 5.30927228927612, 11.8900003433228, , , , -0.322603613138199, , , , , , , , , , , 12.2781000137329, 0.219314754009247, 31.9740753173828 -InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2, , , , , 1.43799734115601, 11.9985437393188, , , , -0.411101400852203, , , , , , , , , , , 11.2336578369141, 0.322496145963669, 34.9739570617676 -InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2, , , , , 3.68745589256287, 11.9964618682861, , , , -0.406801015138626, , , , , , , , , , , 5.37864208221436, 0.128105983138084, 15.9982576370239 -InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2, , , , , 6.47030687332153, 11.9988794326782, , , , -0.195917189121246, , , , , , , , , , , 8.39598751068115, 0.0864428654313087, 78.91943359375 -InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3, , , , , 4.82330513000488, 11.789999961853, , , , -0.388447284698486, , , , , , , , , , , 7.33813190460205, 0.129093766212463, 15.9949159622192 -InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H, , , , , 4.05721569061279, 11.9885540008545, , , , -0.262618333101273, , , , , , , , , , , 7.37091970443726, 0.220849812030792, 14.014349937439 -InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3, , , , , 4.14407348632812, 11.8900003433228, , , , -0.30386808514595, , , , , , , , , , , 8.4800386428833, 0.191160872578621, 15.9949178695679 -InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3, , , , , 5.5175576210022, 11.8900003433228, , , , -0.166103795170784, , , , , , , , , , , 8.60607528686523, 0.0547177717089653, 31.9720706939697 -InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29, , , , , 3.71683216094971, 11.9962692260742, , , , -0.351374924182892, , , , , , , , , , , 7.37721395492554, 0.278717786073685, 15.9982604980469 -InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3, , , , , 4.90277481079102, 11.996319770813, , , , -0.405166953802109, , , , , , , , , , , 9.51101779937744, 0.157301440834999, 34.9698524475098 -InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3, , , , , 4.21992111206055, 11.6899995803833, , , , -0.421660482883453, , , , , , , , , , , 6.41164827346802, 0.198585316538811, 15.9949159622192 -InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3%2Ft23%3F%2C24-%2Fm0%2Fs1, , , , , 2.97770524024963, 11.8500003814697, , , , -0.361041635274887, , , , , , , , , , , 10.9233417510986, 0.345995187759399, 18.9994144439697 -InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3, , , , , 4.11463069915771, 11.8900003433228, , , , -0.299525320529938, , , , , , , , , , , 7.57368135452271, 0.191146329045296, 15.9949178695679 -InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2, , , , , 3.74777150154114, 11.9530277252197, , , , -0.436738908290863, , , , , , , , , , , 7.23877906799316, 0.289342850446701, 14.0499849319458 -InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3, , , , , 4.98829174041748, 11.8500003814697, , , , -0.376790046691895, , , , , , , , , , , 9.19419384002686, 0.153858959674835, 15.9949169158936 -InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3, , , , , 3.93580436706543, 11.9962921142578, , , , -0.421719342470169, , , , , , , , , , , 7.22929811477661, 0.0697074830532074, 15.9979429244995 -InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3, , , , , 3.47019100189209, 11.8900003433228, , , , -0.379668653011322, , , , , , , , , , , 6.55199337005615, 0.454174518585205, 30.973762512207 -InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 5.78999280929565, 11.8500003814697, , , , -0.344098448753357, , , , , , , , , , , 9.56669998168945, 0.163071349263191, 126.904472351074 -InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3, , , , , 5.57733058929443, 11.8900003433228, , , , -0.15617498755455, , , , , , , , , , , 9.6733341217041, 0.0658925548195839, 12.1101980209351 -InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3, , , , , 6.2446436882019, 11.8900003433228, , , , -0.385067731142044, , , , , , , , , , , 10.7237062454224, 0.109232537448406, 15.9949188232422 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H, , , , , 4.70625352859497, 11.9963550567627, , , , -0.404885858297348, , , , , , , , , , , 6.95473098754883, 0.155170992016792, 15.9982585906982 -InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3, , , , , 4.75276327133179, 11.9934511184692, , , , -0.363886028528214, , , , , , , , , , , 7.39587211608887, 0.0271630398929119, 14.0091009140015 -InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29, , , , , 4.74211311340332, 11.8500003814697, , , , -0.36190527677536, , , , , , , , , , , 9.37644958496094, 0.27886700630188, 15.9969253540039 -InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3, , , , , 3.95227861404419, 11.8900003433228, , , , -0.30217581987381, , , , , , , , , , , 8.27864551544189, 0.127791121602058, 15.9949169158936 -InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3, , , , , 7.7711353302002, 11.8900003433228, , , , -0.131098002195358, , , , , , , , , , , 11.697413444519, 0.099470466375351, 31.973072052002 -InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3, , , , , 4.52101802825928, 11.8900003433228, , , , -0.311493188142776, , , , , , , , , , , 8.42772769927979, 0.288346618413925, 15.9959201812744 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, , , , , 4.68753004074097, 11.9962921142578, , , , -0.385752290487289, , , , , , , , , , , 8.32169437408447, 0.156468257308006, 15.9982604980469 -InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H, , , , , 5.28905868530273, 11.9988565444946, , , , -0.381891965866089, , , , , , , , , , , 9.26346015930176, 0.225878477096558, 78.9185180664062 -InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3, , , , , 5.97317028045654, 11.8900003433228, , , , -0.170885667204857, , , , , , , , , , , 7.86130523681641, 0.051541343331337, 12.1101140975952 -InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H, , , , , 3.59323811531067, 11.9989995956421, , , , -0.275389701128006, , , , , , , , , , , 8.47513198852539, 0.17543651163578, 34.9688529968262 -InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3, , , , , 4.90359830856323, 11.996319770813, , , , -0.408968299627304, , , , , , , , , , , 7.73613262176514, 0.128034308552742, 15.9979429244995 -InChI%3D1S%2FC14H14NO4PS%2Fc1-2-18-20%2821%2C14-6-4-3-5-7-14%2919-13-10-8-12%289-11-13%2915%2816%2917%2Fh3-11H%2C2H2%2C1H3, , , , , 3.56842041015625, 11.8500003814697, , , , -0.328662365674973, , , , , , , , , , , 11.3238801956177, 0.178895801305771, 31.9720726013184 -InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3, , , , , 4.37945222854614, 11.9962921142578, , , , -0.421305805444717, , , , , , , , , , , 8.34881782531738, 0.0723837167024612, 15.9979429244995 -InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3, , , , , 4.79066801071167, 11.8900003433228, , , , -0.385711342096329, , , , , , , , , , , 9.57434463500977, 0.101512178778648, 15.9949169158936 -InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H, , , , , 4.10965633392334, 11.9985628128052, , , , -0.191027462482452, , , , , , , , , , , 10.2839918136597, 0.212928161025047, 34.9710578918457 -InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H, , , , , 3.9761528968811, 11.996319770813, , , , -0.408440738916397, , , , , , , , , , , 8.60982227325439, 0.135646760463715, 34.9688529968262 -InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H, , , , , 7.88131237030029, 11.9988441467285, , , , -0.160116821527481, , , , , , , , , , , 13.0899963378906, 0.17533840239048, 78.92138671875 -InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3, , , , , 5.00828742980957, 11.8900003433228, , , , -0.380642294883728, , , , , , , , , , , 6.5815052986145, 0.0518502928316593, 15.9949169158936 -InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2, , , , , 4.95555973052979, 11.8999996185303, , , , -0.298583000898361, , , , , , , , , , , 8.94055557250977, 0.138874679803848, 15.9949169158936 -InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H, , , , , 2.72999596595764, 11.9885187149048, , , , -0.393361181020737, , , , , , , , , , , 8.00517654418945, 0.368083477020264, 34.9688529968262 -InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3, , , , , 4.86371469497681, 11.9985437393188, , , , -0.298756808042526, , , , , , , , , , , 10.6934432983398, 0.177648857235909, 34.9710578918457 -InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29, , , , , 5.30781507492065, 11.9962062835693, , , , -0.384951025247574, , , , , , , , , , , 9.3331823348999, 0.169962510466576, 15.9982624053955 -InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H, , , , , 3.73596048355103, 11.9989995956421, , , , -0.358113497495651, , , , , , , , , , , 8.9046106338501, 0.189235702157021, 34.9688529968262 -InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3, , , , , 3.92926621437073, 11.8500003814697, , , , -0.360969960689545, , , , , , , , , , , 9.67427921295166, 0.181104227900505, 15.9959230422974 -InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3, , , , , 4.712073802948, 11.8500003814697, , , , -0.385705530643463, , , , , , , , , , , 8.21319484710693, 0.129404470324516, 15.9949169158936 -InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3, , , , , 4.58389043807983, 11.8900003433228, , , , -0.314936846494675, , , , , , , , , , , 8.81862926483154, 0.2968829870224, 34.9688529968262 -InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2, , , , , 4.39873313903809, 11.9938325881958, , , , -0.361754268407822, , , , , , , , , , , 5.51555299758911, 0.0384393036365509, 14.0092763900757 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2, , , , , 3.21398043632507, 11.9888439178467, , , , -0.382195264101028, , , , , , , , , , , 5.30750370025635, 0.226088061928749, 16.0059242248535 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29, , , , , 4.60395860671997, 11.9935111999512, , , , -0.324189305305481, , , , , , , , , , , 10.4972229003906, 0.303630113601685, 31.9720726013184 -InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2, , , , , 5.58255386352539, 11.9933710098267, , , , -0.352238893508911, , , , , , , , , , , 9.84610652923584, 0.149877071380615, 34.9688529968262 -InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3, , , , , 5.6848030090332, 11.8500003814697, , , , -0.230266541242599, , , , , , , , , , , 7.36147594451904, 0.17524491250515, 14.003077507019 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H, , , , , 3.49059367179871, 11.8500003814697, , , , -0.132697328925133, , , , , , , , , , , 7.38454151153564, 0.248806267976761, 15.9959182739258 -InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2, , , , , 3.81324791908264, 11.998706817627, , , , -0.39399915933609, , , , , , , , , , , 6.0698094367981, 0.114576399326324, 34.9693794250488 -InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2, , , , , 4.8059983253479, 11.9988794326782, , , , -0.394006848335266, , , , , , , , , , , 10.0317525863647, 0.102614395320415, 78.91943359375 -InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, , , , , 7.63337278366089, 11.8500003814697, , , , -0.382923245429993, , , , , , , , , , , 14.5841436386108, 0.174453631043434, 126.906471252441 -InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H, , , , , 5.07373285293579, 11.9963550567627, , , , -0.405194967985153, , , , , , , , , , , 9.35482025146484, 0.157012820243835, 34.9698524475098 -InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3, , , , , 3.9409019947052, 11.8900003433228, , , , -0.284615844488144, , , , , , , , , , , 8.37313270568848, 0.189438387751579, 15.9949178695679 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H, , , , , 6.2119197845459, 11.9985179901123, , , , -0.382025152444839, , , , , , , , , , , 13.8308811187744, 0.3240627348423, 34.9729804992676 -InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3, , , , , 4.73794317245483, 11.9935121536255, , , , -0.363883316516876, , , , , , , , , , , 7.14955997467041, 0.0271169804036617, 14.0090999603271 -InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3, , , , , 4.52899837493896, 11.8500003814697, , , , -0.385173261165619, , , , , , , , , , , 8.66328907012939, 0.22448755800724, 15.9969215393066 -InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3, , , , , 3.36823153495789, 11.9887399673462, , , , -0.389461129903793, , , , , , , , , , , 6.45900869369507, 0.206328898668289, 16.0059242248535 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H, , , , , 5.3643364906311, 11.8500003814697, , , , -0.297855943441391, , , , , , , , , , , 9.21915817260742, 0.177174434065819, 15.9949178695679 -InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1, , , , , 4.91467380523682, 11.8999996185303, , , , -0.33116602897644, , , , , , , , , , , 12.8628530502319, 0.265201508998871, 15.995924949646 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B, , , , , 5.25948715209961, 11.9986352920532, , , , -0.1925930082798, , , , , , , , , , , 7.11486625671387, 0.087548516690731, 34.9701538085938 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H, , , , , 5.81106233596802, 11.9985628128052, , , , -0.381449788808823, , , , , , , , , , , 10.8218250274658, 0.198467001318932, 34.9720077514648 -InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3, , , , , 5.13634014129639, 11.9988470077515, , , , -0.196194723248482, , , , , , , , , , , 8.20734214782715, 0.0854305177927017, 78.9185180664062 -InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3, , , , , 4.16186857223511, 11.9937324523926, , , , -0.382597327232361, , , , , , , , , , , 5.52023410797119, 0.0591981932520866, 15.9949159622192 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H, , , , , 6.12968730926514, 11.8500003814697, , , , -0.163962453603745, , , , , , , , , , , 8.73076152801514, 0.218567222356796, 34.9698524475098 -InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3, , , , , 4.75523328781128, 11.9934272766113, , , , -0.363887339830399, , , , , , , , , , , 7.47441339492798, 0.0271870028227568, 14.0091018676758 -InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3, , , , , 6.20762491226196, 11.9967775344849, , , , -0.390878975391388, , , , , , , , , , , 8.55762767791748, 0.0862080976366997, 15.9974184036255 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2, , , , , 3.50417947769165, 11.9989995956421, , , , -0.32289645075798, , , , , , , , , , , 7.48272562026978, 0.175351724028587, 16.0168724060059 -InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2, , , , , 3.74761772155762, 11.789999961853, , , , -0.393383473157883, , , , , , , , , , , 6.14347553253174, 0.285448640584946, 15.9969186782837 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H, , , , , 3.86860513687134, 11.996319770813, , , , -0.408253580331802, , , , , , , , , , , 7.94394588470459, 0.138029187917709, 15.9987030029297 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3, , , , , 5.44758892059326, 11.8500003814697, , , , -0.171874538064003, , , , , , , , , , , 8.15291309356689, 0.128409087657928, 12.1500825881958 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3, , , , , 5.84578132629395, 11.8500003814697, , , , -0.173220038414001, , , , , , , , , , , 7.70177841186523, 0.126974195241928, 12.1500825881958 -InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3, , , , , 4.34490728378296, 11.8500003814697, , , , -0.384017527103424, , , , , , , , , , , 9.34130001068115, 0.167120084166527, 15.9979305267334 -InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3, , , , , 4.59888172149658, 11.8500003814697, , , , -0.36072164773941, , , , , , , , , , , 10.9797325134277, 0.266851544380188, 34.9688529968262 -InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3, , , , , 4.43022203445435, 11.9962921142578, , , , -0.407778203487396, , , , , , , , , , , 8.50556945800781, 0.271962016820908, 15.999285697937 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3, , , , , 4.10542154312134, 11.8900003433228, , , , -0.299510270357132, , , , , , , , , , , 7.36792278289795, 0.191113591194153, 15.9949169158936 -InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H, , , , , 3.9345874786377, 11.8500003814697, , , , -0.360884368419647, , , , , , , , , , , 9.71151447296143, 0.223594829440117, 34.9698524475098 -InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3, , , , , 3.92260479927063, 11.9962921142578, , , , -0.404376029968262, , , , , , , , , , , 8.15995216369629, 0.165199592709541, 15.9987030029297 -InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3, , , , , 6.29935789108276, 11.9934272766113, , , , -0.357741087675095, , , , , , , , , , , 9.90719699859619, 0.0459314323961735, 14.0092821121216 -InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3, , , , , 4.37203073501587, 11.8900003433228, , , , -0.378593266010284, , , , , , , , , , , 7.39170742034912, 0.288397371768951, 15.9969205856323 -InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, , , , , 5.60174703598022, 11.8500003814697, , , , -0.322890758514404, , , , , , , , , , , 9.4926290512085, 0.167740970849991, 78.9183349609375 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29, , , , , 5.00773763656616, 11.9886379241943, , , , -0.264732658863068, , , , , , , , , , , 6.17531061172485, 0.189372673630714, 14.0143480300903 -InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3, , , , , 4.54227781295776, 11.9985437393188, , , , -0.261855244636536, , , , , , , , , , , 9.28715133666992, 0.159932300448418, 34.9693794250488 -InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2, , , , , 5.64321613311768, 11.8500003814697, , , , -0.370015859603882, , , , , , , , , , , 8.55925273895264, 0.182213023304939, 15.9949188232422 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2, , , , , 4.01093482971191, 11.8999996185303, , , , -0.266743302345276, , , , , , , , , , , 7.64166593551636, 0.120795987546444, 15.9949169158936 -InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3, , , , , 3.32190942764282, 11.9989995956421, , , , -0.332933604717255, , , , , , , , , , , 4.92025518417358, 0.0287830177694559, 16.0009708404541 -InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H, , , , , 2.72999811172485, 11.9945440292358, , , , -0.331501364707947, , , , , , , , , , , 8.21521663665771, 0.0618951693177223, 34.9698524475098 -InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3, , , , , 5.24283885955811, 11.8500003814697, , , , -0.308690786361694, , , , , , , , , , , 8.62158393859863, 0.170350328087807, 14.0030784606934 -InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3, , , , , 6.17645645141602, 11.9934787750244, , , , -0.358125895261765, , , , , , , , , , , 9.1720142364502, 0.0436648949980736, 14.0091009140015 -InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1, , , , , 5.51274633407593, 11.8900003433228, , , , -0.391914188861847, , , , , , , , , , , 10.6340131759644, 0.0700204148888588, 15.9949169158936 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3, , , , , 6.00395488739014, 11.8500003814697, , , , -0.171536669135094, , , , , , , , , , , 8.44401454925537, 0.128604456782341, 12.1500968933105 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3, , , , , 3.64315271377563, 11.8900003433228, , , , -0.315866440534592, , , , , , , , , , , 5.99239110946655, 0.30158719420433, 15.9959173202515 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3, , , , , 4.44086980819702, 11.8900003433228, , , , -0.309329837560654, , , , , , , , , , , 7.46038627624512, 0.288558930158615, 15.9959182739258 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3, , , , , 4.40588998794556, 11.6899995803833, , , , -0.406575053930283, , , , , , , , , , , 7.11952829360962, 0.214918076992035, 15.9949159622192 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3, , , , , 5.39473962783813, 11.8900003433228, , , , -0.327515333890915, , , , , , , , , , , 7.56480121612549, 0.0644296929240227, 14.0030765533447
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