Unnamed: 0 int64 | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | MolWt float64 | HeavyAtomMolWt float64 | ExactMolWt float64 | NumValenceElectrons int64 | NumRadicalElectrons int64 | MaxPartialCharge float64 | MinPartialCharge float64 | MaxAbsPartialCharge float64 | MinAbsPartialCharge float64 | FpDensityMorgan1 float64 | FpDensityMorgan2 float64 | FpDensityMorgan3 float64 | BCUT2D_MWHI float64 | BCUT2D_MWLOW float64 | BCUT2D_CHGHI float64 | BCUT2D_CHGLO float64 | BCUT2D_LOGPHI float64 | BCUT2D_LOGPLOW float64 | BCUT2D_MRHI float64 | BCUT2D_MRLOW float64 | AvgIpc float64 | BalabanJ float64 | BertzCT float64 | Chi0 float64 | Chi0n float64 | Chi0v float64 | Chi1 float64 | Chi1n float64 | Chi1v float64 | Chi2n float64 | Chi2v float64 | Chi3n float64 | Chi3v float64 | Chi4n float64 | Chi4v float64 | HallKierAlpha float64 | Ipc float64 | Kappa1 float64 | Kappa2 float64 | Kappa3 float64 | LabuteASA float64 | PEOE_VSA1 float64 | PEOE_VSA10 float64 | PEOE_VSA11 float64 | PEOE_VSA12 float64 | PEOE_VSA13 float64 | PEOE_VSA14 float64 | PEOE_VSA2 float64 | PEOE_VSA3 float64 | PEOE_VSA4 float64 | PEOE_VSA5 float64 | PEOE_VSA6 float64 | PEOE_VSA7 float64 | PEOE_VSA8 float64 | PEOE_VSA9 float64 | SMR_VSA1 float64 | SMR_VSA10 float64 | SMR_VSA2 float64 | SMR_VSA3 float64 | SMR_VSA4 float64 | SMR_VSA5 float64 | SMR_VSA6 float64 | SMR_VSA7 float64 | SMR_VSA8 float64 | SMR_VSA9 float64 | SlogP_VSA1 float64 | SlogP_VSA10 float64 | SlogP_VSA11 float64 | SlogP_VSA12 float64 | SlogP_VSA2 float64 | SlogP_VSA3 float64 | SlogP_VSA4 float64 | SlogP_VSA5 float64 | SlogP_VSA6 float64 | SlogP_VSA7 float64 | SlogP_VSA8 float64 | SlogP_VSA9 float64 | TPSA float64 | EState_VSA1 float64 | EState_VSA10 float64 | EState_VSA11 float64 | EState_VSA2 float64 | EState_VSA3 float64 | EState_VSA4 float64 | EState_VSA5 float64 | EState_VSA6 float64 | EState_VSA7 float64 | EState_VSA8 float64 | EState_VSA9 float64 | VSA_EState1 float64 | VSA_EState10 float64 | VSA_EState2 float64 | VSA_EState3 float64 | VSA_EState4 float64 | VSA_EState5 float64 | VSA_EState6 float64 | VSA_EState7 float64 | VSA_EState8 float64 | VSA_EState9 float64 | FractionCSP3 float64 | HeavyAtomCount int64 | NHOHCount int64 | NOCount int64 | NumAliphaticCarbocycles int64 | NumAliphaticHeterocycles int64 | NumAliphaticRings int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | RingCount int64 | MolLogP float64 | MolMR float64 | fr_Al_COO int64 | fr_Al_OH int64 | fr_Al_OH_noTert int64 | fr_ArN int64 | fr_Ar_COO int64 | fr_Ar_N int64 | fr_Ar_NH int64 | fr_Ar_OH int64 | fr_COO int64 | fr_COO2 int64 | fr_C_O int64 | fr_C_O_noCOO int64 | fr_C_S int64 | fr_HOCCN int64 | fr_Imine int64 | fr_NH0 int64 | fr_NH1 int64 | fr_NH2 int64 | fr_N_O int64 | fr_Ndealkylation1 int64 | fr_Ndealkylation2 int64 | fr_Nhpyrrole int64 | fr_SH int64 | fr_aldehyde int64 | fr_alkyl_carbamate int64 | fr_alkyl_halide int64 | fr_allylic_oxid int64 | fr_amide int64 | fr_amidine int64 | fr_aniline int64 | fr_aryl_methyl int64 | fr_azide int64 | fr_azo int64 | fr_barbitur int64 | fr_benzene int64 | fr_benzodiazepine int64 | fr_bicyclic int64 | fr_diazo int64 | fr_dihydropyridine int64 | fr_epoxide int64 | fr_ester int64 | fr_ether int64 | fr_furan int64 | fr_guanido int64 | fr_halogen int64 | fr_hdrzine int64 | fr_hdrzone int64 | fr_imidazole int64 | fr_imide int64 | fr_isocyan int64 | fr_isothiocyan int64 | fr_ketone int64 | fr_ketone_Topliss int64 | fr_lactam int64 | fr_lactone int64 | fr_methoxy int64 | fr_morpholine int64 | fr_nitrile int64 | fr_nitro int64 | fr_nitro_arom int64 | fr_nitro_arom_nonortho int64 | fr_nitroso int64 | fr_oxazole int64 | fr_oxime int64 | fr_para_hydroxylation int64 | fr_phenol int64 | fr_phenol_noOrthoHbond int64 | fr_phos_acid int64 | fr_phos_ester int64 | fr_piperdine int64 | fr_piperzine int64 | fr_priamide int64 | fr_prisulfonamd int64 | fr_pyridine int64 | fr_quatN int64 | fr_sulfide int64 | fr_sulfonamd int64 | fr_sulfone int64 | fr_term_acetylene int64 | fr_tetrazole int64 | fr_thiazole int64 | fr_thiocyan int64 | fr_thiophene int64 | fr_unbrch_alkane int64 | fr_urea int64 | SMILE string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,500 | 14.782301 | 14.782301 | 0.002754 | -1.826889 | 0.010723 | 1,255.406 | 1,172.75 | 1,254.625789 | 488 | 0 | 0.330371 | -0.507967 | 0.507967 | 0.330371 | 0.744444 | 1.377778 | 2.011111 | 16.499482 | 10.006983 | 2.403789 | -2.308084 | 2.231766 | -2.604284 | 5.995973 | -0.142091 | 1.792436 | 1.239808 | 3,216.843423 | 65.820322 | 50.683842 | 50.683842 | 42.68871 | 29.387456 | 29.387456 | 23.25602 | 23.25602 | 14.609732 | 14.609732 | 10.076381 | 10.076381 | -9.85 | 157,242,526,648,857,130,000 | 69.252596 | 32.398279 | 20.63242 | 517.438531 | 89.553096 | 60.126079 | 5.959555 | 53.164618 | 5.90718 | 6.031115 | 58.363568 | 15.204307 | 0 | 0 | 44.17931 | 94.540052 | 61.342518 | 25.142135 | 67.689827 | 81.965391 | 0 | 73.237737 | 28.111313 | 152.383699 | 26.303277 | 84.072775 | 0 | 5.749512 | 70.586894 | 4.794537 | 5.749512 | 0 | 181.366421 | 65.523878 | 5.917906 | 102.427109 | 72.244348 | 0 | 10.902925 | 0 | 495.89 | 132.387114 | 62.952964 | 0 | 93.553689 | 28.581126 | 0 | 41.689542 | 65.080998 | 5.425791 | 67.904441 | 21.937865 | 6.009779 | 0 | 166.689527 | 42.735138 | 21.163413 | -8.850532 | -1.530647 | 5.164099 | 7.202555 | 0 | 0.5 | 90 | 20 | 32 | 0 | 2 | 2 | 2 | 2 | 4 | 16 | 17 | 32 | 30 | 0 | 2 | 2 | 6 | -2.9757 | 323.7872 | 0 | 1 | 1 | 0 | 0 | 3 | 2 | 1 | 0 | 0 | 11 | 11 | 0 | 0 | 1 | 3 | 12 | 3 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(C2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6 |
3,501 | 12.000586 | 12.000586 | 0.005121 | -0.661137 | 0.131236 | 518.562 | 488.322 | 518.194068 | 198 | 0 | 0.168752 | -0.506614 | 0.506614 | 0.168752 | 0.552632 | 0.868421 | 1.131579 | 16.309536 | 9.829833 | 2.292718 | -2.228156 | 2.537147 | -2.006551 | 6.137431 | 0.110904 | 2.828542 | 2.274743 | 1,554.015919 | 28.375433 | 21.96388 | 21.96388 | 17.791907 | 12.181847 | 12.181847 | 10.273495 | 10.273495 | 7.224759 | 7.224759 | 5.60213 | 5.60213 | -4.46 | 141,736,305.720854 | 26.59874 | 9.131104 | 3.510572 | 218.589694 | 30.639164 | 11.499024 | 35.570368 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 39.827683 | 47.582638 | 33.026254 | 11.126903 | 40.228239 | 34.117218 | 0 | 0 | 0 | 53.378235 | 0 | 45.513443 | 0 | 45.623974 | 0 | 0 | 34.497071 | 0 | 43.211485 | 0 | 13.847474 | 82.500544 | 12.132734 | 0 | 32.6718 | 0 | 155.52 | 34.497071 | 40.228239 | 0 | 44.862066 | 45.598575 | 0 | 0 | 53.675157 | 0 | 0 | 0 | 0 | 0 | 24.001173 | 66.371351 | 1.330879 | -3.572999 | 3.312365 | 0.681857 | 10.54204 | 0 | 0.266667 | 38 | 6 | 8 | 0 | 0 | 0 | 4 | 0 | 4 | 8 | 6 | 8 | 5 | 0 | 0 | 0 | 4 | 6.38224 | 145.3058 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O |
3,502 | 12.542365 | 12.542365 | 0.292319 | -0.710469 | 0.404467 | 360.454 | 332.23 | 360.204907 | 142 | 0 | 0.328365 | -0.464147 | 0.464147 | 0.328365 | 1.346154 | 2.115385 | 2.769231 | 16.534919 | 9.843389 | 2.411735 | -2.268366 | 2.255345 | -2.475079 | 6.378411 | -0.157106 | 3.141955 | 1.851648 | 642.471083 | 19.15649 | 15.863919 | 15.863919 | 12.364209 | 9.274757 | 9.274757 | 7.355458 | 7.355458 | 5.055448 | 5.055448 | 2.92655 | 2.92655 | -2.24 | 692,235.44098 | 20.076577 | 8.919295 | 4.897325 | 154.477297 | 9.636773 | 6.041841 | 0 | 5.783245 | 5.90718 | 5.969305 | 14.573053 | 4.794537 | 0 | 0 | 26.837579 | 43.733927 | 24.353434 | 6.606882 | 19.120475 | 17.65973 | 0 | 9.883888 | 5.41499 | 58.917161 | 13.151638 | 30.089873 | 0 | 0 | 0 | 0 | 0 | 0 | 46.737097 | 25.541296 | 5.41499 | 52.01795 | 24.526421 | 0 | 0 | 0 | 76.57 | 29.116561 | 14.383612 | 0 | 0 | 38.834925 | 11.984273 | 4.89991 | 26.241162 | 19.056471 | 4.983979 | 4.736863 | 5.355248 | 0 | 42.777269 | 0 | 0.38084 | -1.410112 | 3.211422 | 6.816499 | 6.118834 | 0 | 0.6 | 26 | 0 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 5 | 0 | 6 | 8 | 0 | 1 | 1 | 2 | 2.5537 | 97.331 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2 |
3,503 | 12.990628 | 12.990628 | 0.035905 | -0.335181 | 0.760602 | 414.333 | 389.133 | 413.127297 | 148 | 0 | 0.40911 | -0.452734 | 0.452734 | 0.40911 | 1.111111 | 1.851852 | 2.518519 | 35.498262 | 10.077395 | 2.339028 | -2.419428 | 2.23573 | -2.594557 | 6.415298 | -0.135196 | 3.166701 | 1.700079 | 694.77749 | 19.388541 | 15.495677 | 17.007535 | 12.973566 | 9.263002 | 10.01893 | 7.089956 | 7.904357 | 5.242886 | 5.981916 | 3.823819 | 4.144507 | -1.5 | 1,563,337.006772 | 20.239835 | 9.128099 | 5.061983 | 169.486611 | 19.436592 | 0 | 0 | 5.90718 | 0 | 6.09324 | 4.794537 | 4.794537 | 0 | 0 | 29.268247 | 43.627342 | 26.179026 | 29.617727 | 14.325937 | 35.2023 | 0 | 14.699729 | 0 | 25.304306 | 46.378336 | 33.807819 | 0 | 0 | 0 | 4.794537 | 0 | 23.20188 | 79.120326 | 15.952222 | 0 | 18.405095 | 18.199101 | 10.045267 | 0 | 0 | 53.09 | 0 | 9.589074 | 0 | 24.463082 | 29.679536 | 25.197721 | 19.951441 | 17.032644 | 10.966277 | 4.89991 | 27.938743 | 4.866526 | 12.034984 | 30.889882 | 0.928298 | 0.837704 | 0.043613 | 5.239555 | 2.304626 | 4.355197 | 1.388505 | 0.578947 | 27 | 0 | 6 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 0 | 8 | 4 | 0 | 2 | 2 | 3 | 2.9109 | 105.319 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl |
3,504 | 14.412862 | 14.412862 | 0.040152 | -1.851686 | 0.070045 | 736.852 | 680.404 | 736.367006 | 292 | 0 | 0.317803 | -0.461344 | 0.461344 | 0.317803 | 1 | 1.673077 | 2.25 | 16.72291 | 9.395444 | 2.731911 | -2.649065 | 2.731884 | -2.655768 | 5.914507 | -0.299063 | 3.32209 | 1.551656 | 1,470.754351 | 38.71445 | 30.805341 | 30.805341 | 24.274037 | 18.272867 | 18.272867 | 16.791916 | 16.791916 | 13.890623 | 13.890623 | 11.266389 | 11.266389 | -2.56 | 104,430,568,728.71696 | 40.621301 | 14.590292 | 6.106496 | 303.380108 | 54.750818 | 42.220983 | 5.783245 | 6.290027 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 31.069704 | 76.202142 | 36.010352 | 25.421697 | 69.134429 | 24.008016 | 0 | 0 | 45.331586 | 129.085144 | 13.213764 | 23.298249 | 0 | 0 | 0 | 0 | 0 | 0 | 121.985263 | 33.388738 | 45.331586 | 80.067353 | 23.298249 | 0 | 0 | 0 | 237.58 | 119.501752 | 54.923841 | 0 | 37.887353 | 12.706982 | 11.146209 | 12.999757 | 27.694949 | 12.999757 | 0 | 14.210589 | 16.946027 | 0 | 52.222073 | 76.169286 | -3.150989 | -4.600625 | 0 | -6.697786 | 8.945346 | 0 | 0.789474 | 52 | 7 | 14 | 4 | 1 | 5 | 0 | 0 | 0 | 14 | 7 | 14 | 10 | 3 | 1 | 4 | 5 | 0.501 | 181.5136 | 0 | 7 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C |
3,505 | 14.160975 | 14.160975 | 0.082248 | -1.220757 | 0.079954 | 761.949 | 714.573 | 761.335939 | 286 | 0 | 0.244879 | -0.390439 | 0.390439 | 0.244879 | 0.763636 | 1.381818 | 2.054545 | 32.166907 | 9.963699 | 2.493051 | -2.29124 | 2.392045 | -2.591847 | 8.011886 | -0.129246 | 3.752531 | 1.135861 | 2,029.047282 | 38.787671 | 30.827609 | 31.644106 | 26.534847 | 18.353453 | 19.233106 | 14.206196 | 16.001964 | 9.514328 | 11.0197 | 6.622751 | 8.120236 | -5.5 | 1,892,037,837,279.2637 | 39.200867 | 18.219043 | 10.808743 | 324.224087 | 31.35766 | 17.908086 | 0 | 23.628719 | 0 | 0 | 24.494937 | 4.983979 | 0 | 11.761885 | 103.12824 | 49.091385 | 11.291779 | 47.939481 | 24.284676 | 46.424005 | 0 | 36.5519 | 0 | 80.549836 | 0 | 137.775733 | 0 | 0 | 26.583943 | 0 | 0 | 11.761885 | 73.053587 | 45.109305 | 0 | 42.783055 | 115.260974 | 0 | 11.033401 | 0 | 177.34 | 52.071923 | 24.284676 | 0 | 38.259157 | 5.824404 | 27.723756 | 11.761885 | 0 | 129.108449 | 36.5519 | 0 | -0.733061 | 1.383639 | 61.986119 | 25.818444 | 4.224061 | -0.932795 | 33.085592 | -1.122282 | 4.206948 | 0 | 0.309524 | 55 | 7 | 12 | 0 | 1 | 1 | 4 | 1 | 5 | 8 | 7 | 13 | 16 | 0 | 1 | 1 | 6 | 3.5112 | 213.388 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(CC(=O)NCC5=NC6=CC=CC=C6N5)O)C |
3,506 | 10.668657 | 10.668657 | 0.013889 | -0.26375 | 0.5104 | 168.236 | 152.108 | 168.11503 | 68 | 0 | 0.123255 | -0.392817 | 0.392817 | 0.123255 | 1.583333 | 2.333333 | 2.75 | 16.267626 | 9.878282 | 2.307311 | -2.190031 | 2.320471 | -2.2291 | 5.542334 | -0.113137 | 2.472993 | 2.512191 | 165.221515 | 8.974691 | 7.277747 | 7.277747 | 5.791224 | 4.535143 | 4.535143 | 3.486421 | 3.486421 | 2.695141 | 2.695141 | 1.992286 | 1.992286 | -0.63 | 697.384072 | 9.457951 | 4.409044 | 1.945236 | 73.284052 | 9.901065 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 12.496842 | 25.180371 | 5.917906 | 6.103966 | 9.901065 | 6.286161 | 0 | 0 | 11.835812 | 31.787253 | 0 | 12.654956 | 0 | 0 | 0 | 0 | 0 | 0 | 17.496654 | 4.794537 | 11.835812 | 25.683286 | 12.654956 | 0 | 0 | 0 | 37.3 | 0 | 9.901065 | 0 | 17.939778 | 6.420822 | 25.548625 | 0 | 6.07602 | 0 | 6.578936 | 0 | 0 | 0 | 10.668657 | 9.52391 | 0 | 0.16713 | 0 | 6.035951 | 3.604352 | 0 | 0.7 | 12 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 4 | 1 | 0 | 1 | 1 | 1.5386 | 47.7158 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=CCC(C=O)C1CCCC1O |
3,507 | 13.216222 | 13.216222 | 0.029616 | -1.174483 | 0.594606 | 391.468 | 362.236 | 391.210721 | 154 | 0 | 0.332414 | -0.479319 | 0.479319 | 0.332414 | 1.25 | 1.928571 | 2.5 | 16.530533 | 9.919842 | 2.44593 | -2.400803 | 2.217658 | -2.647157 | 5.84273 | -0.171915 | 2.659715 | 2.182272 | 681.678549 | 20.681434 | 16.336457 | 16.336457 | 13.328606 | 9.567312 | 9.567312 | 7.070311 | 7.070311 | 4.791734 | 4.791734 | 3.414546 | 3.414546 | -2.45 | 1,282,184.569158 | 21.845644 | 10.19198 | 5.771746 | 164.576693 | 25.793756 | 0 | 12.207933 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 37.255573 | 18.405095 | 32.475912 | 6.041841 | 24.227002 | 17.783665 | 0 | 10.216698 | 5.733667 | 57.401554 | 13.089513 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 65.171229 | 25.541296 | 0 | 32.252569 | 30.331835 | 0 | 0 | 0 | 121.96 | 30.26092 | 19.490139 | 0 | 18.235181 | 19.510334 | 11.984273 | 6.923737 | 4.89991 | 37.255573 | 5.316789 | 10.47053 | 5.587449 | 0 | 37.866749 | 11.988318 | 7.190741 | -1.86043 | 8.329088 | -0.865782 | 4.263868 | 0 | 0.55 | 28 | 4 | 8 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 3 | 8 | 8 | 0 | 1 | 1 | 2 | 0.5418 | 103.5109 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCN(CCC1=CC=CC=C1)C(=O)C2C(C(CC(O2)C(=O)O)N)NC(=O)C |
3,508 | 12.740875 | 12.740875 | 0.032938 | -0.032938 | 0.925673 | 312.417 | 288.225 | 312.195011 | 122 | 0 | 0.272148 | -0.347771 | 0.347771 | 0.272148 | 1.173913 | 1.869565 | 2.608696 | 16.150221 | 9.820266 | 2.363293 | -2.466665 | 2.323895 | -2.548635 | 6.044595 | 0.046189 | 2.861117 | 1.535492 | 723.696855 | 15.974327 | 13.826875 | 13.826875 | 11.13103 | 8.577678 | 8.577678 | 7.035172 | 7.035172 | 5.64792 | 5.64792 | 4.368964 | 4.368964 | -1.88 | 287,645.259653 | 14.695869 | 5.637782 | 2.527916 | 136.19422 | 10.216698 | 0 | 5.693928 | 0 | 5.90718 | 0 | 9.47634 | 0 | 5.098682 | 0 | 24.619923 | 38.797326 | 30.559419 | 5.516701 | 4.794537 | 16.810105 | 0 | 19.997183 | 7.047672 | 50.229631 | 7.047672 | 29.959396 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 45.760769 | 7.047672 | 0 | 42.592573 | 24.265468 | 0 | 10.902925 | 0 | 50.16 | 0 | 4.794537 | 0 | 11.949021 | 17.77761 | 23.744568 | 19.262465 | 4.681803 | 31.31314 | 22.363052 | 0 | 1.785346 | 0 | 15.257067 | 8.616014 | 1.546374 | -0.032938 | 9.417546 | 5.954372 | 0 | 4.122887 | 0.555556 | 23 | 1 | 5 | 0 | 2 | 2 | 1 | 1 | 2 | 4 | 1 | 5 | 2 | 0 | 2 | 2 | 4 | 2.3184 | 90.3922 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C |
3,509 | 11.68066 | 11.68066 | 0.115856 | -1.661041 | 0.36148 | 370.486 | 336.214 | 370.235539 | 150 | 0 | 0.103644 | -0.392442 | 0.392442 | 0.103644 | 0.807692 | 1.423077 | 2.038462 | 16.358166 | 9.572769 | 2.756773 | -2.508482 | 2.692622 | -2.604144 | 5.253901 | -0.200621 | 2.724892 | 1.892736 | 615.422664 | 19.499636 | 16.182917 | 16.182917 | 11.726687 | 9.940053 | 9.940053 | 10.745242 | 10.745242 | 9.264141 | 9.264141 | 7.801662 | 7.801662 | -0.24 | 389,250.763659 | 19.092789 | 5.021505 | 1.887115 | 154.415229 | 30.639164 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 51.869489 | 22.665793 | 29.514001 | 30.639164 | 0 | 0 | 0 | 28.583699 | 94.914109 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 65.754216 | 0 | 28.583699 | 59.799057 | 0 | 0 | 0 | 0 | 121.38 | 51.862939 | 30.639164 | 0 | 24.677455 | 19.262465 | 0 | 0 | 27.694949 | 0 | 0 | 0 | 0 | 0 | 0 | 67.136322 | -5.909517 | -1.341104 | 0 | -1.006565 | 6.870863 | 0 | 1 | 26 | 6 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 6 | 6 | 0 | 4 | 0 | 4 | 4 | 0.1683 | 93.9868 | 0 | 6 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C |
3,510 | 13.254939 | 13.254939 | 0.117617 | -1.422343 | 0.832661 | 352.77 | 335.634 | 352.071366 | 128 | 0 | 0.230725 | -0.496168 | 0.496168 | 0.230725 | 1.166667 | 1.833333 | 2.416667 | 35.495692 | 9.752807 | 2.594133 | -2.359455 | 2.538726 | -2.511554 | 6.348181 | -0.117966 | 2.871118 | 2.258173 | 768.834539 | 17.6459 | 13.766612 | 14.522541 | 11.39945 | 7.375124 | 7.753088 | 5.750227 | 6.128192 | 4.497995 | 4.855898 | 3.299373 | 3.564147 | -2.21 | 270,347.369567 | 16.64092 | 5.701542 | 2.021587 | 143.824992 | 18.947452 | 22.085108 | 17.291922 | 11.384296 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 18.524677 | 0 | 24.481115 | 21.329393 | 28.536526 | 23.16743 | 0 | 0 | 5.917906 | 18.94561 | 21.329393 | 28.487637 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 11.60094 | 38.496933 | 9.5314 | 5.917906 | 23.702547 | 17.901552 | 5.022633 | 0 | 0 | 71.06 | 11.518957 | 9.589074 | 0 | 40.082073 | 11.499024 | 0 | 33.47178 | 6.923737 | 0 | 0 | 30.548392 | 21.896256 | 6.333304 | 25.113822 | 0.178776 | -1.193224 | 0.106876 | 1.537979 | 1.477233 | 1.76916 | 4.307595 | 0.411765 | 24 | 0 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 0 | 7 | 3 | 0 | 0 | 0 | 3 | 2.8103 | 86.1255 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC |
3,511 | 12.181309 | 12.181309 | 0.007303 | -1.26066 | 0.406422 | 387.735 | 377.655 | 387.025813 | 136 | 0 | 0.336786 | -0.4776 | 0.4776 | 0.336786 | 1.148148 | 1.888889 | 2.555556 | 35.495692 | 10.036832 | 2.319397 | -2.093264 | 2.287341 | -2.240476 | 6.366287 | -0.384449 | 2.894099 | 2.079511 | 1,046.714305 | 19.714814 | 13.355085 | 14.111014 | 12.773765 | 7.423118 | 7.801082 | 5.465464 | 5.872665 | 3.742941 | 4.072529 | 2.536116 | 2.734498 | -3.72 | 1,068,194.461258 | 18.082531 | 6.885169 | 3.484617 | 155.95254 | 10.423316 | 5.697039 | 0 | 0 | 17.501746 | 5.969305 | 25.020181 | 4.794537 | 0 | 0 | 23.733674 | 23.762553 | 17.82012 | 21.0825 | 24.41345 | 46.332482 | 0 | 5.316789 | 0 | 0 | 5.316789 | 74.425463 | 0 | 0 | 10.633577 | 11.374773 | 0 | 11.60094 | 27.813503 | 9.589074 | 10.114318 | 15.92144 | 48.161609 | 5.022633 | 5.573105 | 0 | 138.64 | 22.706976 | 24.49793 | 0 | 38.794453 | 0 | 0 | 42.464569 | 0 | 0 | 10.633577 | 16.707467 | 0 | 5.813454 | 45.86039 | 24.903491 | -0.299269 | -2.729409 | 9.229122 | 0 | 0 | 0 | 0 | 27 | 3 | 9 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 3 | 10 | 5 | 0 | 0 | 0 | 3 | 2.426 | 95.2001 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)Cl)C(=O)O |
3,512 | 11.67038 | 11.67038 | 0.135213 | -1.271274 | 0.215689 | 336.326 | 320.198 | 336.07397 | 124 | 0 | 0.322471 | -0.480086 | 0.480086 | 0.322471 | 1.227273 | 1.863636 | 2.363636 | 32.171887 | 10.136066 | 2.222143 | -2.162124 | 2.045388 | -2.490786 | 7.974878 | -0.138629 | 2.455976 | 4.460267 | 444.990978 | 17.120956 | 11.351608 | 12.168105 | 10.272963 | 5.994049 | 6.936548 | 4.08535 | 4.825953 | 2.359061 | 2.946875 | 1.250364 | 1.695001 | -2.21 | 36,542.471145 | 19.79 | 10.507268 | 8.861117 | 128.651121 | 26.580299 | 18.628438 | 0 | 11.814359 | 0 | 11.938611 | 19.178149 | 0 | 0 | 4.907065 | 0 | 6.420822 | 28.703786 | 0 | 29.391204 | 35.700893 | 0 | 10.633577 | 10.315856 | 24.925325 | 12.29761 | 4.907065 | 0 | 0 | 16.367245 | 0 | 0 | 11.947923 | 58.347316 | 19.178149 | 4.907065 | 12.841643 | 4.582188 | 0 | 0 | 0 | 188.25 | 42.381408 | 24.085214 | 0 | 18.594497 | 11.947923 | 0 | 0 | 0 | 0 | 15.215765 | 15.946722 | 2.479149 | 0.477723 | 54.213449 | 21.338359 | 5.232062 | -4.170857 | -2.382726 | -0.375926 | -0.644567 | 0 | 0.6 | 22 | 6 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 5 | 12 | 11 | 0 | 0 | 0 | 0 | -1.7213 | 75.6744 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N |
3,513 | 2.335648 | 2.335648 | 0.591944 | 0.591944 | 0.631128 | 198.309 | 180.165 | 198.140851 | 78 | 0 | -0.014922 | -0.058682 | 0.058682 | 0.014922 | 0.8 | 1.4 | 2.066667 | 14.136133 | 10.019644 | 2.089592 | -2.026994 | 2.313309 | -1.832229 | 5.733423 | 0.868448 | 2.434648 | 2.712014 | 452.091732 | 10.999636 | 9.964102 | 9.964102 | 7.092224 | 5.592093 | 5.592093 | 4.65908 | 4.65908 | 3.143305 | 3.143305 | 2.020664 | 2.020664 | -1.3 | 2,858.277292 | 10.225707 | 3.691951 | 1.765255 | 92.292233 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44.17931 | 47.582638 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.612855 | 0 | 47.02219 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 36.455735 | 30.331835 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 0 | 0 | 5.917906 | 0 | 27.817257 | 0 | 0 | 58.026784 | 0 | 0 | 0 | 0 | 0 | 6.957593 | 0.591944 | 11.254722 | 0 | 8.862407 | 0 | 0.333333 | 15 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 4.53164 | 66.627 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C |
3,514 | 9.067017 | 9.067017 | 0.052454 | -0.861192 | 0.71985 | 198.218 | 184.106 | 198.089209 | 78 | 0 | 0.16079 | -0.49287 | 0.49287 | 0.16079 | 1.285714 | 1.928571 | 2.5 | 16.521546 | 10.293529 | 2.057455 | -2.117567 | 2.250913 | -2.208992 | 5.387328 | 0.052714 | 2.257452 | 2.569522 | 274.579438 | 10.388905 | 8.011889 | 8.011889 | 6.774387 | 4.323445 | 4.323445 | 2.798261 | 2.798261 | 1.711046 | 1.711046 | 0.976723 | 0.976723 | -1.26 | 1,632.137944 | 10.818493 | 5.465969 | 2.901236 | 82.70673 | 19.686781 | 12.710848 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 12.132734 | 0 | 13.71668 | 19.686781 | 0 | 0 | 0 | 0 | 6.103966 | 20.323561 | 24.265468 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 36.640583 | 0 | 0 | 0 | 24.265468 | 0 | 0 | 0 | 58.92 | 6.103966 | 0 | 0 | 13.213764 | 11.499024 | 0 | 0 | 19.242532 | 12.132734 | 0 | 19.686781 | 10.287817 | 0 | 0 | 17.645052 | 0 | 1.166796 | 7.139814 | -0.861192 | -0.257914 | 1.546294 | 0.4 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 5 | 0 | 0 | 0 | 1 | 0.4272 | 51.5816 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC=CC=C1OCC(CO)O |
3,515 | 5.858174 | 5.858174 | 0.120902 | -0.120902 | 0.460341 | 231.086 | 223.022 | 230.012602 | 74 | 0 | 0.210694 | -0.368541 | 0.368541 | 0.210694 | 1.214286 | 1.785714 | 2.285714 | 35.496835 | 10.217493 | 2.005919 | -1.978913 | 2.215088 | -2.213378 | 6.381472 | 1.214737 | 2.09455 | 2.967046 | 362.677711 | 10.552042 | 7.114458 | 8.626316 | 6.609061 | 3.669813 | 4.425741 | 2.404769 | 3.219169 | 1.359749 | 2.018925 | 0.787313 | 1.282348 | -1.26 | 1,206.46058 | 10.818493 | 4.832432 | 2.901236 | 91.208382 | 11.467335 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 0 | 5.101408 | 5.101408 | 29.268247 | 12.132734 | 5.563451 | 16.259867 | 0 | 35.376035 | 0 | 0 | 21.67015 | 0 | 0 | 33.807819 | 0 | 0 | 11.467335 | 0 | 0 | 23.20188 | 12.174155 | 0 | 0 | 5.563451 | 28.401916 | 10.045267 | 0 | 0 | 76.76 | 0 | 0 | 0 | 5.959555 | 15.608718 | 0 | 6.214601 | 18.199101 | 0 | 10.202815 | 34.669215 | 0 | 11.716347 | 0 | 8.018574 | 10.745538 | -0.120902 | 5.136091 | 1.393241 | 0 | 0 | 0 | 14 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 1.6007 | 59.8658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl |
3,516 | 5.273144 | 5.273144 | 0.205596 | 0.205596 | 0.513143 | 198.314 | 176.138 | 198.184447 | 82 | 0 | 0.185451 | -0.370152 | 0.370152 | 0.185451 | 1 | 1.571429 | 2.142857 | 15.131572 | 10.092949 | 2.061263 | -2.229466 | 2.09236 | -2.308897 | 5.751124 | 0.253948 | 2.073148 | 2.16739 | 166.960812 | 10.225768 | 8.913089 | 8.913089 | 6.787694 | 5.565868 | 5.565868 | 3.915994 | 3.915994 | 2.659289 | 2.659289 | 1.857081 | 1.857081 | -0.77 | 1,330.961005 | 11.305586 | 6.649457 | 5.06677 | 86.352836 | 16.367245 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 19.262465 | 25.931156 | 6.544756 | 6.544756 | 0 | 5.959555 | 0 | 4.89991 | 16.45974 | 32.104108 | 26.179026 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 37.03849 | 0 | 0 | 32.104108 | 4.992405 | 0 | 0 | 0 | 67.64 | 0 | 0 | 0 | 5.959555 | 0 | 13.089513 | 45.193621 | 0 | 0 | 9.892314 | 11.467335 | 0 | 0 | 6.467162 | 0 | 10.546288 | 0.205596 | 0 | 6.794618 | 4.153002 | 0 | 0.9 | 14 | 4 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 4 | 3 | 0 | 1 | 1 | 1 | 0.5259 | 60.2018 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCCN(CCC1)CCN=C(N)N |
3,517 | 11.262535 | 11.262535 | 0.017454 | -0.481481 | 0.609725 | 246.097 | 237.025 | 245.012267 | 80 | 0 | 0.252885 | -0.369758 | 0.369758 | 0.252885 | 1.266667 | 1.8 | 2.266667 | 35.496835 | 10.135048 | 2.094494 | -2.03077 | 2.242367 | -2.241957 | 6.358283 | -0.116675 | 2.101445 | 2.901465 | 393.568526 | 11.422285 | 7.705249 | 9.217107 | 7.002908 | 4.057776 | 4.813705 | 2.807396 | 3.621797 | 1.643491 | 2.351711 | 1.035963 | 1.567038 | -1.26 | 1,714.779108 | 11.81278 | 4.999959 | 3.416335 | 96.869388 | 11.467335 | 0 | 5.959555 | 0 | 5.90718 | 0 | 4.794537 | 0 | 4.992405 | 0 | 29.268247 | 17.696186 | 10.045267 | 6.420822 | 4.794537 | 35.068614 | 0 | 0 | 16.45974 | 6.420822 | 0 | 33.807819 | 0 | 0 | 11.467335 | 0 | 0 | 23.20188 | 11.866734 | 11.215359 | 0 | 5.563451 | 23.191506 | 10.045267 | 0 | 0 | 81.47 | 5.90718 | 4.794537 | 0 | 12.380376 | 15.608718 | 0 | 0 | 18.199101 | 0 | 4.992405 | 34.669215 | 0 | 11.72502 | 14.633437 | 0.836376 | 10.652019 | -0.756318 | 4.982476 | -0.017454 | 0 | 0 | 0.111111 | 15 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 1.3359 | 60.9828 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl |
3,518 | 6.055556 | 6.055556 | 0.333333 | -0.333333 | 0.242956 | 59.072 | 54.032 | 59.048347 | 24 | 0 | 0.182528 | -0.370334 | 0.370334 | 0.182528 | 1.5 | 1.5 | 1.5 | 14.880242 | 11.13969 | 1.520757 | -1.686834 | 1.131063 | -2.19535 | 5.713256 | 1.386203 | 0.811278 | 2.803039 | 26.264663 | 3.57735 | 2.154701 | 2.154701 | 1.732051 | 0.82735 | 0.82735 | 0.455342 | 0.455342 | 0 | 0 | 0 | 0 | -0.73 | 3.245112 | 3.27 | 0.710529 | 0.173734 | 24.104383 | 11.467335 | 0 | 5.959555 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.959555 | 5.409284 | 0 | 11.467335 | 0 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 5.959555 | 0 | 5.409284 | 0 | 0 | 0 | 0 | 0 | 75.89 | 0 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 0 | 0 | 11.467335 | 5.409284 | 0 | 0 | 0 | 6.055556 | 8.944444 | -0.333333 | 0 | 0 | 0 | 0 | 0 | 4 | 5 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | -1.16143 | 16.1015 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=N)(N)N |
3,519 | 5.154308 | 5.154308 | 0.135283 | 0.135283 | 0.19241 | 236.37 | 220.242 | 236.087787 | 82 | 0 | 0.185433 | -0.370153 | 0.370153 | 0.185433 | 0.785714 | 1.142857 | 1.428571 | 33.1146 | 10.766344 | 1.896832 | -1.970135 | 2.194109 | -2.228558 | 8.762804 | 1.125364 | 2.082983 | 3.146564 | 174.49841 | 10.811555 | 7.848752 | 9.481745 | 6.625898 | 3.978387 | 6.46642 | 2.257123 | 4.959238 | 1.021329 | 3.386478 | 0.541873 | 2.263541 | -0.76 | 926.927568 | 13.24 | 8.821411 | 11.24 | 91.360351 | 22.93467 | 0 | 11.919109 | 0 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 21.587796 | 0 | 11.505707 | 13.089513 | 0 | 33.506905 | 0 | 0 | 32.919479 | 0 | 24.59522 | 0 | 0 | 0 | 22.93467 | 0 | 0 | 21.587796 | 36.514329 | 0 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 128.8 | 0 | 0 | 0 | 11.919109 | 13.089513 | 11.505707 | 0 | 21.587796 | 0 | 9.984809 | 22.93467 | 0 | 0 | 7.682202 | 0 | 20.617231 | 2.029272 | 0 | 0 | 1.282333 | 3.388963 | 0.666667 | 14 | 8 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 8 | 7 | 0 | 0 | 0 | 0 | -1.0854 | 66.2696 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | C(CSSCCN=C(N)N)N=C(N)N |
3,520 | 11.723812 | 11.723812 | 0.069533 | -4.933681 | 0.311144 | 363.223 | 349.111 | 363.057999 | 132 | 0 | 0.46954 | -0.393566 | 0.46954 | 0.393566 | 1.5 | 2.208333 | 2.833333 | 31.204463 | 10.128086 | 2.479749 | -2.196094 | 2.434977 | -2.349424 | 7.458615 | -0.050899 | 3.001619 | 2.011993 | 860.540804 | 17.6459 | 11.88191 | 12.776338 | 11.208527 | 6.616753 | 8.14705 | 5.075116 | 6.267088 | 3.487333 | 4.005394 | 2.530944 | 3.10852 | -1.86 | 233,871.15161 | 16.979037 | 5.894711 | 2.934774 | 132.465072 | 35.454387 | 23.959076 | 11.744602 | 5.948339 | 0 | 13.381964 | 13.885384 | 9.549027 | 4.983979 | 0 | 0 | 0 | 0 | 12.934202 | 33.825536 | 24.934914 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 7.822697 | 64.437694 | 13.825658 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 206.04 | 44.528646 | 19.57264 | 0 | 17.112217 | 0 | 6.32732 | 4.5671 | 0 | 0 | 19.475683 | 20.257354 | 22.097297 | 0 | 39.471913 | 19.577597 | 4.790049 | -0.191239 | 0 | -4.344745 | -0.661636 | -4.933681 | 0.5 | 24 | 7 | 13 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 6 | 14 | 4 | 0 | 1 | 1 | 3 | -2.5697 | 76.4808 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C(C(C(O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N |
3,521 | 11.925177 | 11.925177 | 0.031253 | -5.363101 | 0.249244 | 505.166 | 491.054 | 504.980095 | 172 | 0 | 0.480704 | -0.369248 | 0.480704 | 0.369248 | 1.290323 | 1.967742 | 2.645161 | 31.270322 | 10.128438 | 2.581041 | -2.199785 | 2.603375 | -2.310446 | 7.602509 | -0.058001 | 3.216221 | 1.625859 | 1,222.219799 | 22.76722 | 14.817579 | 17.500861 | 14.246532 | 8.062149 | 12.583336 | 6.286501 | 10.474911 | 4.145782 | 7.31719 | 3.109684 | 5.853602 | -1.52 | 5,313,187.147582 | 22.666027 | 7.519529 | 4.657562 | 169.899098 | 35.028155 | 23.959076 | 11.744602 | 5.948339 | 0 | 29.027358 | 22.932878 | 18.679123 | 9.29461 | 0 | 0 | 0 | 0 | 12.934202 | 55.887527 | 40.580309 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 23.468091 | 64.011463 | 36.313881 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 267.87 | 60.174041 | 28.276505 | 0 | 17.112217 | 0 | 6.32732 | 4.5671 | 0 | 0 | 23.786314 | 29.304848 | 59.270833 | 0 | 58.284951 | 0 | 4.673045 | -0.249162 | 0 | -4.070684 | -0.859476 | -15.13284 | 0.5 | 31 | 7 | 18 | 0 | 2 | 2 | 0 | 2 | 2 | 13 | 6 | 21 | 6 | 0 | 2 | 2 | 4 | -1.2901 | 94.9488 | 0 | 0 | 0 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)NC(=NC2=O)N |
3,522 | 11.804209 | 11.804209 | 0.075584 | -3.390387 | 0.468411 | 361.276 | 349.18 | 361.024591 | 124 | 0 | 0.325015 | -0.393566 | 0.393566 | 0.325015 | 1.478261 | 2.217391 | 2.956522 | 32.452951 | 10.128537 | 2.554753 | -2.19265 | 2.583342 | -2.302718 | 8.067728 | -0.05595 | 3.090107 | 1.81725 | 884.238963 | 16.353007 | 11.395731 | 13.106655 | 10.892979 | 6.576831 | 9.167721 | 5.132527 | 7.875601 | 3.714236 | 5.250326 | 2.79685 | 4.537887 | -1.4 | 232,354.405851 | 15.146698 | 5.046485 | 2.305385 | 132.814636 | 25.454448 | 23.959076 | 11.744602 | 5.948339 | 0 | 12.277874 | 18.409131 | 4.983979 | 4.983979 | 0 | 0 | 11.806856 | 0 | 12.934202 | 23.784296 | 35.637681 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 6.718607 | 54.437755 | 25.591213 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 157.74 | 36.817674 | 14.794476 | 0 | 23.719099 | 0 | 0 | 10.89442 | 0 | 0 | 14.951936 | 31.324881 | 17.863369 | 4.855656 | 31.95787 | 9.423568 | 5.336733 | -0.075584 | 0 | -1.65496 | -3.73443 | 0 | 0.5 | 23 | 5 | 11 | 0 | 2 | 2 | 0 | 2 | 2 | 10 | 4 | 13 | 2 | 0 | 2 | 2 | 4 | -1.4077 | 79.8067 | 0 | 1 | 1 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C4C(C(O3)CO)OP(=S)(O4)O)NC(=NC2=O)N |
3,523 | 11.750012 | 11.750012 | 0.057965 | -4.972198 | 0.311144 | 363.223 | 349.111 | 363.057999 | 132 | 0 | 0.469608 | -0.393567 | 0.469608 | 0.393567 | 1.5 | 2.208333 | 2.833333 | 31.204463 | 10.128161 | 2.481583 | -2.216836 | 2.444317 | -2.344677 | 7.458605 | -0.050533 | 3.001608 | 2.087327 | 860.540804 | 17.6459 | 11.88191 | 12.776338 | 11.208527 | 6.616753 | 8.14705 | 5.075116 | 6.267088 | 3.490709 | 4.008769 | 2.511028 | 3.056971 | -1.86 | 233,948.322738 | 16.979037 | 5.894711 | 2.934774 | 132.465072 | 35.454387 | 23.959076 | 11.744602 | 5.948339 | 0 | 13.381964 | 13.885384 | 9.549027 | 4.983979 | 0 | 0 | 0 | 0 | 12.934202 | 33.825536 | 24.934914 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 7.822697 | 64.437694 | 13.825658 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 206.04 | 44.528646 | 19.57264 | 0 | 17.112217 | 0 | 6.32732 | 4.5671 | 0 | 0 | 19.475683 | 20.257354 | 22.286505 | 0 | 39.676991 | 19.288533 | 4.722104 | -0.209296 | 0 | -4.367568 | -0.619515 | -4.972198 | 0.5 | 24 | 7 | 13 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 6 | 14 | 4 | 0 | 1 | 1 | 3 | -2.5697 | 76.4808 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C(C(C(O3)CO)O)OP(=O)(O)O)NC(=NC2=O)N |
3,524 | 5.282219 | 5.282219 | 0.202704 | 0.202704 | 0.144765 | 355.575 | 314.247 | 355.342344 | 148 | 0 | 0.185403 | -0.370153 | 0.370153 | 0.185403 | 0.48 | 0.8 | 1.16 | 14.976122 | 10.103591 | 1.937772 | -2.049712 | 2.060533 | -2.22462 | 5.754048 | 0.540067 | 2.560521 | 3.049786 | 302.316282 | 18.589729 | 16.017537 | 16.017537 | 12.125898 | 9.941476 | 9.941476 | 6.605813 | 6.605813 | 4.11209 | 4.11209 | 2.679133 | 2.679133 | -1.5 | 226,746.977604 | 23.5 | 18.833182 | 22.5 | 153.643337 | 28.251459 | 0 | 11.919109 | 0 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 51.366573 | 38.772799 | 13.089513 | 0 | 0 | 11.919109 | 0 | 5.316789 | 32.919479 | 77.049859 | 26.179026 | 0 | 0 | 0 | 28.251459 | 0 | 0 | 0 | 38.098135 | 0 | 0 | 77.049859 | 9.984809 | 0 | 0 | 0 | 140.83 | 0 | 0 | 0 | 11.919109 | 0 | 39.020669 | 64.208216 | 0 | 0 | 15.301598 | 22.93467 | 0 | 0 | 7.972498 | 3.541643 | 21.128875 | 0.405408 | 0 | 14.966114 | 3.818794 | 0 | 0.888889 | 25 | 9 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 5 | 7 | 18 | 0 | 0 | 0 | 0 | 1.804 | 109.6273 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 | C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N |
3,525 | 15.188899 | 15.188899 | 0.019895 | -1.607309 | 0.061565 | 602.812 | 552.412 | 602.360739 | 238 | 0 | 0.184186 | -0.506423 | 0.506423 | 0.184186 | 0.795455 | 1.363636 | 1.909091 | 16.303737 | 9.372725 | 2.74071 | -2.612956 | 2.668933 | -2.697944 | 6.413626 | -0.178189 | 2.923191 | 2.511605 | 1,484.638962 | 33.197942 | 27.927828 | 27.927828 | 20.439643 | 15.578306 | 15.578306 | 14.028947 | 14.028947 | 9.757316 | 9.757316 | 7.121545 | 7.121545 | -3.67 | 1,424,652,968.145184 | 34.816056 | 13.133534 | 6.132143 | 262.517141 | 15.319582 | 16.74726 | 28.848759 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 53.520236 | 123.446825 | 5.563451 | 5.41499 | 29.703194 | 23.1089 | 0 | 0 | 22.162877 | 100.838565 | 0 | 75.932156 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 32.669317 | 14.383612 | 22.162877 | 106.402016 | 70.368704 | 0 | 5.759165 | 0 | 111.9 | 50.642754 | 20.114119 | 9.589074 | 36.527067 | 19.262465 | 28.358785 | 12.132734 | 0 | 74.465675 | 12.15204 | 0 | 0 | 0 | 44.972019 | 31.76763 | -0.209885 | -3.316646 | 3.671651 | 10.398907 | 17.799656 | 0 | 0.5 | 44 | 3 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 6 | 3 | 6 | 10 | 2 | 0 | 2 | 3 | 8.9021 | 176.2304 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C |
3,526 | 15.199842 | 15.199842 | 0.018205 | -1.614103 | 0.048078 | 670.931 | 612.467 | 670.42334 | 266 | 0 | 0.184175 | -0.506423 | 0.506423 | 0.184175 | 0.734694 | 1.285714 | 1.816327 | 16.303746 | 9.384887 | 2.731863 | -2.599368 | 2.653102 | -2.69097 | 6.413426 | -0.175538 | 3.002044 | 2.317502 | 1,646.073504 | 36.896612 | 31.419392 | 31.419392 | 22.810834 | 17.628782 | 17.628782 | 15.691323 | 15.691323 | 10.848577 | 10.848577 | 7.520901 | 7.520901 | -3.93 | 14,338,175,456.92332 | 39.50802 | 15.73924 | 8.109904 | 293.652248 | 15.319582 | 16.74726 | 28.848759 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 72.093098 | 136.288468 | 5.563451 | 5.41499 | 29.703194 | 23.1089 | 0 | 0 | 22.162877 | 120.603945 | 0 | 87.58128 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 32.669317 | 14.383612 | 22.162877 | 126.167396 | 82.017829 | 0 | 5.759165 | 0 | 111.9 | 50.642754 | 20.114119 | 9.589074 | 36.527067 | 6.420822 | 42.895863 | 28.852048 | 0 | 46.770726 | 52.846746 | 0 | 0 | 0 | 45.097465 | 31.889876 | 1.272312 | -3.361161 | 3.678834 | 15.000406 | 20.172267 | 0 | 0.511628 | 49 | 3 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 6 | 3 | 6 | 13 | 2 | 0 | 2 | 3 | 10.6286 | 199.2214 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC=C(C)CCC=C(C)C)C)C |
3,527 | 15.654625 | 15.654625 | 0.012042 | -1.650472 | 0.045347 | 670.931 | 612.467 | 670.42334 | 266 | 0 | 0.184186 | -0.506423 | 0.506423 | 0.184186 | 0.897959 | 1.510204 | 2.040816 | 16.303748 | 9.368401 | 2.744616 | -2.617995 | 2.674912 | -2.701505 | 6.413319 | -0.179707 | 2.995842 | 2.535729 | 1,637.320741 | 37.059749 | 31.256256 | 31.256256 | 22.744173 | 17.547214 | 17.547214 | 15.786531 | 15.786531 | 11.109905 | 11.109905 | 8.107143 | 8.107143 | -3.93 | 13,069,041,675.240486 | 39.50802 | 15.311389 | 7.635607 | 293.652248 | 15.319582 | 16.74726 | 28.848759 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 6.578936 | 59.596256 | 142.206374 | 5.563451 | 5.41499 | 29.703194 | 23.1089 | 0 | 0 | 28.080784 | 113.680208 | 0 | 88.587112 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 32.669317 | 14.383612 | 28.080784 | 119.243659 | 83.02366 | 0 | 5.759165 | 0 | 111.9 | 50.642754 | 15.319582 | 14.383612 | 42.444973 | 32.104108 | 33.93189 | 12.132734 | 0 | 68.389655 | 25.309912 | 0 | 0 | 0 | 46.186282 | 32.23615 | 0.507105 | -3.591855 | 3.691947 | 9.827769 | 26.225935 | 0 | 0.511628 | 49 | 3 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 6 | 3 | 6 | 14 | 2 | 0 | 2 | 3 | 10.4845 | 199.1514 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CCC(=C)C)C(=C)C)CC=C(C)C)C)C |
3,528 | 15.656767 | 15.656767 | 0.014134 | -1.64833 | 0.048081 | 670.931 | 612.467 | 670.42334 | 266 | 0 | 0.184186 | -0.506423 | 0.506423 | 0.184186 | 0.857143 | 1.44898 | 1.979592 | 16.303748 | 9.368485 | 2.744562 | -2.61783 | 2.674655 | -2.701467 | 6.413329 | -0.179661 | 2.995842 | 2.550012 | 1,648.073504 | 37.059749 | 31.419392 | 31.419392 | 22.744173 | 17.537031 | 17.537031 | 15.807926 | 15.807926 | 11.000946 | 11.000946 | 8.00053 | 8.00053 | -3.93 | 13,069,041,675.240486 | 39.50802 | 15.311389 | 7.635607 | 293.652248 | 15.319582 | 16.74726 | 28.848759 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 65.672276 | 142.70929 | 5.563451 | 5.41499 | 29.703194 | 23.1089 | 0 | 0 | 28.080784 | 114.183123 | 0 | 88.084196 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 32.669317 | 14.383612 | 28.080784 | 119.746575 | 82.520744 | 0 | 5.759165 | 0 | 111.9 | 50.642754 | 15.319582 | 14.383612 | 42.444973 | 25.683286 | 33.93189 | 12.132734 | 0 | 75.313392 | 24.806996 | 0 | 0 | 0 | 46.192657 | 32.241357 | 0.643122 | -3.594007 | 3.697621 | 11.176367 | 24.226216 | 0 | 0.511628 | 49 | 3 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 6 | 3 | 6 | 13 | 2 | 0 | 2 | 3 | 10.4845 | 199.1514 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CC=C(C)C)C(=C)C)CC=C(C)C)C)C |
3,529 | 15.175158 | 15.175158 | 0.01095 | -1.616074 | 0.061638 | 602.812 | 552.412 | 602.360739 | 238 | 0 | 0.184175 | -0.506423 | 0.506423 | 0.184175 | 0.909091 | 1.5 | 2.022727 | 16.303738 | 9.380258 | 2.735555 | -2.604748 | 2.658648 | -2.694662 | 6.413037 | -0.176995 | 2.914964 | 2.468323 | 1,486.638962 | 33.361078 | 27.927828 | 27.927828 | 20.327671 | 15.486554 | 15.486554 | 14.291997 | 14.291997 | 10.029259 | 10.029259 | 7.083143 | 7.083143 | -3.67 | 1,275,176,554.466065 | 34.816056 | 12.746306 | 6.002817 | 262.517141 | 15.319582 | 16.74726 | 28.848759 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 60.946889 | 116.020172 | 5.563451 | 5.41499 | 29.703194 | 23.1089 | 0 | 0 | 28.080784 | 94.417743 | 0 | 76.435071 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 32.669317 | 14.383612 | 28.080784 | 99.981194 | 70.87162 | 0 | 5.759165 | 0 | 111.9 | 50.642754 | 24.908657 | 4.794537 | 42.444973 | 12.841643 | 28.358785 | 12.132734 | 0 | 68.389655 | 18.730976 | 0 | 0 | 0 | 44.935592 | 31.748868 | -0.452913 | -3.610139 | 3.650653 | 7.787516 | 21.857089 | 0 | 0.5 | 44 | 3 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 6 | 3 | 6 | 10 | 2 | 0 | 2 | 3 | 8.758 | 176.1604 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C |
3,530 | 10.246065 | 10.246065 | 0.487269 | -0.803519 | 0.520549 | 127.143 | 118.071 | 127.063329 | 50 | 0 | 0.332052 | -0.477847 | 0.477847 | 0.332052 | 1.777778 | 2.555556 | 2.888889 | 16.365897 | 10.146763 | 2.077177 | -2.085629 | 1.989231 | -2.251243 | 5.86666 | -0.132296 | 1.900373 | 2.565103 | 151.13685 | 6.690234 | 5.054132 | 5.054132 | 4.30453 | 2.935315 | 2.935315 | 1.999967 | 1.999967 | 1.302003 | 1.302003 | 0.806611 | 0.806611 | -0.83 | 129.225339 | 6.292399 | 2.63905 | 1.536009 | 53.374145 | 10.423316 | 0 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.07602 | 12.965578 | 12.117861 | 0 | 9.901065 | 5.969305 | 0 | 5.316789 | 0 | 6.420822 | 13.089513 | 11.649125 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 0 | 6.420822 | 11.649125 | 0 | 0 | 0 | 49.33 | 5.969305 | 4.794537 | 0 | 0 | 12.117861 | 12.965578 | 0 | 6.07602 | 0 | 5.316789 | 5.106527 | 0 | 0 | 10.246065 | 11.396991 | 0.487269 | -0.803519 | 0 | 2.597685 | 1.408843 | 0 | 0.5 | 9 | 2 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | -0.0093 | 33.2055 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CNCC(=C1)C(=O)O |
3,531 | 10.335857 | 10.335857 | 0.49139 | -0.943126 | 0.315096 | 219.31 | 202.174 | 219.104148 | 82 | 0 | 0.319999 | -0.480086 | 0.480086 | 0.319999 | 1.571429 | 2.214286 | 2.714286 | 32.166491 | 10.242358 | 2.092275 | -2.04132 | 2.033399 | -2.300256 | 7.98807 | -0.13805 | 2.094155 | 3.300047 | 204.763073 | 10.974691 | 8.271402 | 9.087898 | 6.536581 | 4.363848 | 5.518548 | 2.86888 | 4.093625 | 1.487219 | 2.482846 | 0.722384 | 1.567495 | -0.75 | 871.168283 | 13.25 | 7.635042 | 7.876406 | 87.947816 | 16.573862 | 6.041841 | 0 | 0 | 0 | 5.969305 | 9.786942 | 0 | 11.761885 | 0 | 0 | 19.097412 | 12.29761 | 5.83562 | 9.901065 | 23.56681 | 0 | 0 | 16.45974 | 19.3864 | 18.050464 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 11.761885 | 41.003757 | 4.794537 | 0 | 13.344559 | 4.992405 | 0 | 0 | 0 | 101.7 | 12.011146 | 4.794537 | 0 | 0 | 18.801198 | 11.505707 | 0 | 18.685622 | 0 | 4.992405 | 16.573862 | 0 | 1.635 | 14.338242 | 8.484838 | 10.657134 | 1.224334 | -0.74792 | 0.49139 | 2.416982 | 0 | 0.75 | 14 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 6 | 7 | 0 | 0 | 0 | 0 | -0.1013 | 59.7166 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC(=NCCSCCC(C(=O)O)N)N |
3,532 | 6.070183 | 6.070183 | 0.196309 | 0.196309 | 0.748007 | 353.451 | 334.299 | 353.131031 | 128 | 0 | 0.222051 | -0.382981 | 0.382981 | 0.222051 | 0.96 | 1.72 | 2.48 | 32.16658 | 10.209958 | 2.122682 | -2.284396 | 2.356764 | -2.356012 | 7.992178 | 0.12246 | 2.6258 | 1.607974 | 893.857055 | 17.225404 | 13.682717 | 14.499213 | 12.20351 | 8.128822 | 8.945319 | 5.812705 | 6.92806 | 4.171138 | 5.239126 | 2.956448 | 3.940357 | -2.51 | 769,926.624207 | 15.985367 | 6.775988 | 3.332922 | 149.739665 | 21.104108 | 5.817863 | 0 | 5.948339 | 0 | 0 | 0 | 4.983979 | 4.983979 | 0 | 17.828252 | 36.398202 | 28.567866 | 24.116689 | 4.736863 | 40.118398 | 0 | 9.967957 | 0 | 9.790967 | 42.670521 | 42.464569 | 0 | 0 | 16.367245 | 17.453588 | 0 | 11.761885 | 36.271234 | 4.736863 | 0 | 0 | 52.255536 | 0 | 10.902925 | 0 | 90.29 | 0 | 0 | 0 | 5.948339 | 5.817863 | 46.997169 | 5.687386 | 11.761885 | 18.199101 | 39.133335 | 16.204198 | 5.406035 | 1.648441 | 12.860486 | 0.846255 | 13.74963 | 0.608843 | 14.435824 | 0 | 3.444486 | 0 | 0.222222 | 25 | 4 | 6 | 0 | 1 | 1 | 2 | 1 | 3 | 7 | 2 | 7 | 3 | 0 | 1 | 1 | 4 | 2.782 | 101.9598 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N |
3,533 | 12.170678 | 12.170678 | 0.033576 | -0.044148 | 0.426644 | 522.962 | 512.882 | 520.812301 | 108 | 0 | 0.247914 | -0.505581 | 0.505581 | 0.247914 | 1.285714 | 1.952381 | 2.619048 | 126.912705 | 9.906988 | 2.353795 | -2.158774 | 2.363329 | -2.266597 | 14.115636 | -0.115885 | 2.722271 | 2.028027 | 701.378957 | 15.1459 | 10.608157 | 15.937649 | 9.952397 | 6.214762 | 8.879508 | 4.868533 | 7.822839 | 3.468911 | 5.397054 | 2.46304 | 4.279913 | -0.6 | 65,889.843222 | 15.301626 | 5.887683 | 2.979438 | 152.137962 | 10.423316 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 18.22806 | 78.222964 | 15.070846 | 14.98728 | 9.901065 | 66.433958 | 0 | 5.316789 | 5.917906 | 6.041841 | 0 | 54.022625 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 54.450758 | 17.055548 | 4.794537 | 5.917906 | 5.563451 | 48.459173 | 0 | 6.07602 | 0 | 49.33 | 0 | 9.901065 | 0 | 23.616438 | 8.945439 | 14.716391 | 0 | 12.132734 | 18.22806 | 65.843567 | 0 | 2.309262 | 8.867567 | 12.170678 | 12.724908 | 1.595664 | 0.165757 | 3.618987 | 8.00051 | 0 | 0 | 0.133333 | 21 | 2 | 3 | 1 | 1 | 2 | 1 | 0 | 1 | 2 | 2 | 6 | 1 | 0 | 1 | 1 | 3 | 4.3039 | 98.1475 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC2C1NC(=O)C2=CC3=CC(=C(C(=C3)Br)O)Br)I |
3,534 | 12.516082 | 12.516082 | 0.012416 | -3.756624 | 0.342903 | 449.517 | 434.397 | 449.061631 | 154 | 0 | 0.262547 | -0.494091 | 0.494091 | 0.262547 | 1.064516 | 1.903226 | 2.677419 | 32.233289 | 10.146383 | 2.153428 | -2.066262 | 2.341202 | -2.130232 | 7.923208 | 0.457468 | 3.361284 | 1.437941 | 1,522.406325 | 21.424074 | 15.850051 | 17.483044 | 15.00997 | 9.159833 | 11.522649 | 6.648592 | 9.185763 | 4.67035 | 6.900768 | 3.209187 | 5.068434 | -3.76 | 19,964,091.219662 | 19.2182 | 7.490706 | 3.62244 | 180.562877 | 10.090506 | 5.817863 | 5.879988 | 0 | 10.023291 | 0 | 9.7145 | 18.385754 | 0 | 11.336786 | 6.066367 | 48.530937 | 17.797668 | 37.390182 | 13.524324 | 60.199472 | 0 | 14.951936 | 4.992405 | 4.895483 | 4.722095 | 71.868138 | 0 | 5.879988 | 4.722095 | 11.505249 | 5.879988 | 11.336786 | 34.690861 | 10.023291 | 0 | 5.563451 | 76.192575 | 0 | 21.119546 | 0 | 120.33 | 10.023291 | 13.524324 | 0 | 16.593335 | 11.250838 | 21.119546 | 29.666364 | 42.056975 | 12.132734 | 24.666435 | 0 | 28.419383 | 1.488658 | 15.735532 | 11.191484 | 4.492585 | 0.256666 | 14.854077 | 3.068239 | 0 | -3.756624 | 0 | 31 | 3 | 8 | 0 | 0 | 0 | 2 | 3 | 5 | 7 | 3 | 10 | 5 | 0 | 0 | 0 | 5 | 4.4296 | 121.883 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O |
3,535 | 6.048267 | 6.048267 | 0.151226 | 0.151226 | 0.736828 | 324.453 | 304.293 | 324.140868 | 118 | 0 | 0.222051 | -0.382981 | 0.382981 | 0.222051 | 0.913043 | 1.608696 | 2.26087 | 32.16658 | 9.872263 | 2.136975 | -2.187006 | 2.358121 | -2.098203 | 7.99217 | 0.589516 | 2.460233 | 1.988161 | 851.264851 | 16.61252 | 13.498828 | 14.315324 | 10.842355 | 7.44541 | 8.261906 | 6.49376 | 7.609115 | 3.678527 | 4.746515 | 2.432877 | 3.416786 | -2.27 | 136,464.208488 | 15.619049 | 5.73843 | 3.243289 | 139.872118 | 11.467335 | 5.817863 | 0 | 5.948339 | 0 | 0 | 0 | 4.983979 | 4.983979 | 0 | 50.732198 | 35.24391 | 9.790967 | 10.902925 | 0 | 34.431012 | 0 | 9.967957 | 0 | 35.977169 | 11.467335 | 48.028021 | 0 | 0 | 11.467335 | 11.766202 | 0 | 11.761885 | 9.967957 | 5.41499 | 0 | 26.334663 | 52.255536 | 0 | 10.902925 | 0 | 77.82 | 0 | 0 | 0 | 11.36333 | 5.817863 | 20.693892 | 5.563451 | 11.761885 | 18.199101 | 55.004637 | 11.467335 | 0 | 1.655625 | 10.525469 | 0.853331 | 13.960087 | 0.619066 | 14.504591 | 0 | 6.631832 | 0 | 0.222222 | 23 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 2 | 5 | 2 | 0 | 0 | 0 | 3 | 4.2429 | 97.6278 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N |
3,536 | 5.773582 | 5.773582 | 0.263537 | 0.263537 | 0.821909 | 293.326 | 278.206 | 293.116427 | 110 | 0 | 0.230801 | -0.453584 | 0.453584 | 0.230801 | 1 | 1.727273 | 2.5 | 16.696722 | 9.941614 | 2.221015 | -2.106458 | 2.363053 | -2.066486 | 6.150637 | 0.173632 | 2.892726 | 1.900471 | 807.398918 | 15.104084 | 12.166589 | 12.166589 | 10.70351 | 7.104662 | 7.104662 | 5.445283 | 5.445283 | 3.804652 | 3.804652 | 2.705193 | 2.705193 | -2.82 | 191,336.469054 | 12.885856 | 4.874021 | 2.108979 | 127.629308 | 15.207393 | 5.711685 | 11.499024 | 6.792942 | 0 | 0 | 0 | 0 | 5.101408 | 5.101408 | 12.132734 | 36.752657 | 28.946796 | 0 | 9.473726 | 17.110756 | 0 | 0 | 10.202815 | 13.344559 | 12.52661 | 53.088557 | 0 | 11.499024 | 15.207393 | 5.687386 | 11.499024 | 0 | 18.216312 | 6.420822 | 0 | 23.614092 | 46.601017 | 0 | 0 | 0 | 69.2 | 0 | 0 | 0 | 6.792942 | 0 | 51.720956 | 0 | 0 | 43.32194 | 10.202815 | 15.207393 | 10.979635 | 0 | 0 | 8.751884 | 11.426578 | 1.533846 | 11.657883 | 0.743994 | 2.239514 | 0 | 0.176471 | 22 | 2 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 1 | 5 | 1 | 0 | 0 | 0 | 4 | 2.7669 | 85.8714 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N |
3,537 | 5.78551 | 5.78551 | 0.255003 | 0.255003 | 0.792018 | 295.342 | 278.206 | 295.132077 | 112 | 0 | 0.230801 | -0.453584 | 0.453584 | 0.230801 | 1.136364 | 1.863636 | 2.636364 | 16.696724 | 9.938513 | 2.232727 | -2.109496 | 2.363646 | -2.214785 | 6.138807 | 0.17362 | 2.892726 | 1.870944 | 753.244522 | 15.104084 | 12.296726 | 12.296726 | 10.70351 | 7.325382 | 7.325382 | 5.679306 | 5.679306 | 3.960496 | 3.960496 | 2.844915 | 2.844915 | -2.69 | 191,336.469054 | 13.006481 | 4.944623 | 2.147116 | 128.283847 | 20.633185 | 0 | 11.499024 | 6.792942 | 0 | 0 | 0 | 0 | 5.101408 | 0 | 12.132734 | 43.173479 | 22.85613 | 5.711685 | 9.473726 | 11.399071 | 0 | 5.425791 | 5.101408 | 19.3864 | 12.52661 | 53.088557 | 0 | 11.499024 | 20.633185 | 5.687386 | 11.499024 | 0 | 18.546468 | 6.420822 | 0 | 23.614092 | 41.49961 | 0 | 0 | 0 | 68.87 | 0 | 0 | 0 | 12.834783 | 0 | 40.44582 | 5.563451 | 0 | 30.331835 | 23.517303 | 15.207393 | 11.016105 | 0 | 0 | 4.600417 | 13.936407 | 1.584217 | 12.086954 | 0.882883 | 2.393018 | 0 | 0.235294 | 22 | 3 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 2 | 5 | 1 | 0 | 0 | 0 | 4 | 2.2841 | 85.3601 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3 |
3,538 | 12.161683 | 12.161683 | 0.290281 | -3.476898 | 0.781978 | 265.338 | 250.218 | 265.088498 | 96 | 0 | 0.240726 | -0.318449 | 0.318449 | 0.240726 | 1.222222 | 2.055556 | 2.833333 | 32.233271 | 10.168345 | 2.155408 | -2.085434 | 2.209352 | -2.301333 | 7.893359 | 0.580212 | 2.380098 | 2.41025 | 635.317511 | 13.010225 | 10.050274 | 10.86677 | 8.648995 | 5.619787 | 7.10295 | 3.854287 | 5.589662 | 2.597333 | 4.116522 | 1.715311 | 2.974732 | -1.5 | 13,180.983112 | 12.944082 | 5.429196 | 2.663265 | 106.288042 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 13.139892 | 0 | 0 | 12.132734 | 19.180406 | 36.255648 | 4.895483 | 8.417797 | 20.79574 | 0 | 15.022862 | 0 | 4.895483 | 20.137185 | 36.659155 | 0 | 0 | 10.038883 | 0 | 0 | 0 | 33.53896 | 10.023291 | 0 | 0 | 41.554639 | 0 | 10.772448 | 0 | 71.09 | 10.023291 | 8.417797 | 0 | 0 | 23.371221 | 5.386224 | 0 | 37.64046 | 6.066367 | 15.022862 | 0 | 26.881032 | 0 | 4.276514 | 4.390532 | 0 | 0 | 6.872627 | 3.246928 | 0.950254 | -1.70122 | 0.25 | 18 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 6 | 5 | 0 | 0 | 0 | 2 | 0.7325 | 70.8582 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2 |
3,539 | 12.570404 | 12.570404 | 0.275495 | -3.566934 | 0.519347 | 446.37 | 426.21 | 445.04596 | 140 | 0 | 0.240726 | -0.311966 | 0.311966 | 0.240726 | 1.037037 | 1.851852 | 2.666667 | 79.918731 | 10.168344 | 2.157143 | -2.092374 | 2.210635 | -2.316003 | 9.102999 | 0.579026 | 2.678741 | 1.486225 | 1,029.285997 | 19.114673 | 14.599447 | 17.00194 | 13.06048 | 8.513946 | 10.790108 | 5.908778 | 8.559829 | 3.966604 | 6.01446 | 2.632995 | 4.156748 | -2.06 | 1,377,365.659771 | 19.694709 | 9.232455 | 5.460286 | 167.252965 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 13.139892 | 0 | 0 | 52.347452 | 29.82892 | 47.273124 | 4.895483 | 8.417797 | 42.801704 | 0 | 15.022862 | 0 | 4.895483 | 19.634269 | 77.036815 | 0 | 0 | 10.038883 | 0 | 0 | 15.929944 | 33.036045 | 10.023291 | 0 | 5.563451 | 76.368847 | 0 | 16.848469 | 0 | 71.09 | 10.023291 | 8.417797 | 0 | 4.895483 | 25.020493 | 15.422395 | 0 | 30.592788 | 42.483876 | 30.952806 | 0 | 28.831712 | 3.406168 | 4.307611 | 4.669273 | 1.116804 | 0 | 14.928387 | 7.289234 | 1.517744 | -3.566934 | 0.15 | 27 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 7 | 8 | 0 | 0 | 0 | 3 | 3.5786 | 112.9772 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br |
3,540 | 12.889364 | 12.889364 | 0.036256 | -3.472269 | 0.90341 | 291.376 | 274.24 | 291.104148 | 106 | 0 | 0.243521 | -0.313835 | 0.313835 | 0.243521 | 1.35 | 2.2 | 3 | 32.233428 | 10.168204 | 2.312975 | -2.32641 | 2.261058 | -2.515892 | 7.889898 | 0.283843 | 2.466246 | 2.137974 | 724.781365 | 14.164926 | 11.281944 | 12.098441 | 9.60419 | 6.658262 | 8.098325 | 5.021861 | 6.880838 | 3.667706 | 5.739439 | 2.623572 | 4.470531 | -1.5 | 45,916.573653 | 13.481559 | 5.121607 | 2.194671 | 118.222067 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 8.417797 | 4.305216 | 0 | 12.132734 | 19.056471 | 48.842246 | 4.895483 | 8.417797 | 20.79574 | 0 | 14.605983 | 0 | 17.861062 | 19.634269 | 36.659155 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 43.383102 | 10.023291 | 0 | 6.923737 | 41.554639 | 0 | 10.772448 | 0 | 62.3 | 10.023291 | 8.417797 | 0 | 6.041841 | 24.529753 | 10.772448 | 0 | 34.898004 | 12.990104 | 10.300767 | 0 | 27.360774 | 0 | 4.411884 | 4.782797 | 0 | 0 | 7.040928 | 3.317542 | 3.808344 | -3.472269 | 0.357143 | 20 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 6 | 2 | 0 | 1 | 1 | 3 | 1.2172 | 77.9665 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3 |
3,541 | 6.078842 | 6.078842 | 0.331803 | 0.331803 | 0.568004 | 405.55 | 374.302 | 405.264094 | 158 | 0 | 0.226504 | -0.363963 | 0.363963 | 0.226504 | 0.966667 | 1.733333 | 2.5 | 15.223791 | 9.918385 | 2.233765 | -2.265607 | 2.330603 | -2.328806 | 5.840466 | 0.409612 | 3.440563 | 1.44659 | 969.885232 | 20.338288 | 17.426318 | 17.426318 | 14.759153 | 11.305526 | 11.305526 | 8.753347 | 8.753347 | 6.547354 | 6.547354 | 4.781743 | 4.781743 | -2.67 | 17,146,666.613709 | 19.302811 | 8.596581 | 4.119578 | 177.055496 | 20.934344 | 0 | 16.981741 | 5.948339 | 0 | 0 | 0 | 4.983979 | 9.967957 | 0 | 43.173479 | 44.088381 | 24.670279 | 6.32732 | 0 | 22.93008 | 0 | 19.519035 | 5.733667 | 76.036852 | 10.633577 | 42.222607 | 0 | 0 | 16.367245 | 11.766202 | 0 | 0 | 31.602717 | 6.544756 | 0 | 62.971865 | 36.659155 | 0 | 11.163878 | 0 | 93.68 | 0 | 0 | 0 | 0 | 30.618618 | 42.665027 | 31.246738 | 0 | 12.393687 | 39.466145 | 20.685603 | 2.263566 | 0 | 14.448636 | 7.086459 | 9.085124 | 1.494343 | 11.593198 | 11.152716 | 0.70929 | 0 | 0.521739 | 30 | 4 | 7 | 2 | 0 | 2 | 1 | 2 | 3 | 7 | 3 | 7 | 6 | 2 | 0 | 2 | 5 | 4.2353 | 120.4508 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC=CC=C5 |
3,542 | 12.017975 | 12.017975 | 0.225997 | -3.506806 | 0.826938 | 251.311 | 238.207 | 251.072848 | 90 | 0 | 0.240726 | -0.329169 | 0.329169 | 0.240726 | 1.294118 | 2.117647 | 2.882353 | 32.233271 | 10.168345 | 2.153606 | -2.077852 | 2.209137 | -2.288011 | 7.893357 | 0.582871 | 2.355161 | 2.554624 | 620.154078 | 12.303119 | 9.127624 | 9.94412 | 8.148995 | 5.174482 | 6.657645 | 3.539409 | 5.274784 | 2.36667 | 3.88586 | 1.598206 | 2.873415 | -1.5 | 8,101.75473 | 11.970156 | 4.785197 | 2.435501 | 99.713129 | 5.733667 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 13.139892 | 0 | 0 | 12.132734 | 12.132734 | 36.255648 | 4.895483 | 8.417797 | 20.79574 | 0 | 9.706073 | 5.733667 | 4.895483 | 13.089513 | 36.659155 | 0 | 0 | 10.455762 | 0 | 0 | 0 | 26.491288 | 10.023291 | 0 | 0 | 41.554639 | 0 | 10.772448 | 0 | 85.08 | 10.023291 | 8.417797 | 0 | 17.984996 | 5.386224 | 5.386224 | 0 | 30.592788 | 6.066367 | 9.706073 | 5.733667 | 26.479867 | 0 | 4.218386 | 1.453838 | 5.289477 | 0 | 6.776621 | 3.209891 | 0.495393 | -3.506806 | 0.181818 | 17 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 6 | 4 | 0 | 0 | 0 | 2 | 0.4718 | 65.9859 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN |
3,543 | 12.678947 | 12.678947 | 0.369722 | -3.423079 | 0.882915 | 277.349 | 262.229 | 277.088498 | 100 | 0 | 0.243276 | -0.314107 | 0.314107 | 0.243276 | 1.157895 | 1.947368 | 2.736842 | 32.233427 | 10.168302 | 2.265962 | -2.26576 | 2.246317 | -2.45831 | 7.88967 | 0.360305 | 2.473288 | 2.124942 | 688.605476 | 13.294682 | 10.411701 | 11.228197 | 9.193507 | 6.230692 | 7.670756 | 4.507045 | 6.413402 | 3.334522 | 5.291316 | 2.341531 | 3.997328 | -1.5 | 32,350.612492 | 12.529586 | 4.880425 | 2.223442 | 111.857125 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 8.417797 | 4.305216 | 0 | 12.132734 | 12.132734 | 49.345161 | 4.895483 | 8.417797 | 20.79574 | 0 | 14.605983 | 0 | 4.895483 | 26.179026 | 36.659155 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 43.886017 | 10.023291 | 0 | 0 | 41.554639 | 0 | 10.772448 | 0 | 62.3 | 10.023291 | 8.417797 | 0 | 0 | 31.074509 | 10.772448 | 0 | 34.898004 | 6.066367 | 10.300767 | 0 | 26.898274 | 0 | 4.399851 | 4.737794 | 0 | 0 | 7.057857 | 3.310739 | 2.435231 | -3.423079 | 0.307692 | 19 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 6 | 2 | 0 | 1 | 1 | 3 | 0.8287 | 73.3715 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3 |
3,544 | 12.248347 | 12.248347 | 0.069043 | -3.613489 | 0.399502 | 293.352 | 278.232 | 293.094646 | 106 | 0 | 0.240745 | -0.370152 | 0.370152 | 0.240745 | 1.3 | 2.1 | 2.85 | 32.233271 | 10.168345 | 2.157148 | -2.080718 | 2.2098 | -2.285542 | 7.893363 | 0.582892 | 2.426327 | 2.258569 | 733.101022 | 14.587576 | 10.652188 | 11.468684 | 9.504837 | 5.883418 | 7.366581 | 4.05732 | 5.792695 | 2.628514 | 4.147703 | 1.769925 | 3.01857 | -2.19 | 30,130.126035 | 14.224 | 5.845718 | 3.221288 | 116.313284 | 11.467335 | 0 | 5.959555 | 10.023291 | 0 | 0 | 9.976383 | 13.139892 | 0 | 0 | 12.132734 | 12.132734 | 29.710892 | 11.44024 | 8.417797 | 26.755294 | 0 | 9.706073 | 16.45974 | 4.895483 | 13.089513 | 36.659155 | 0 | 0 | 16.18943 | 0 | 0 | 0 | 32.450843 | 10.023291 | 0 | 0 | 46.547044 | 0 | 10.772448 | 0 | 123.46 | 10.023291 | 8.417797 | 0 | 23.944551 | 5.386224 | 5.386224 | 0 | 36.659155 | 0 | 14.698478 | 11.467335 | 26.953109 | 0 | 7.899292 | 1.385591 | 10.342714 | -0.069043 | 6.694956 | 3.175134 | 0.315069 | -3.613489 | 0.166667 | 20 | 5 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 3 | 8 | 5 | 0 | 0 | 0 | 2 | -0.2135 | 77.6083 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N |
3,545 | 12.831725 | 12.831725 | 0.374352 | -3.446412 | 0.903457 | 291.376 | 274.24 | 291.104148 | 106 | 0 | 0.243232 | -0.31537 | 0.31537 | 0.243232 | 1.15 | 2.05 | 2.95 | 32.233427 | 10.168311 | 2.259759 | -2.201172 | 2.24849 | -2.338414 | 7.889647 | 0.432319 | 2.759566 | 2.085841 | 701.935726 | 14.001789 | 11.118808 | 11.935304 | 9.693507 | 6.730692 | 8.170756 | 4.860599 | 6.766956 | 3.557609 | 5.514403 | 2.518183 | 4.211793 | -1.5 | 56,228.921022 | 13.481559 | 5.47472 | 2.416781 | 118.222067 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 8.417797 | 4.305216 | 0 | 12.132734 | 25.098312 | 42.800405 | 4.895483 | 8.417797 | 20.79574 | 0 | 14.605983 | 0 | 11.316305 | 26.179026 | 36.659155 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 43.886017 | 10.023291 | 0 | 6.420822 | 41.554639 | 0 | 10.772448 | 0 | 62.3 | 10.023291 | 8.417797 | 0 | 0 | 24.529753 | 23.738026 | 0 | 34.898004 | 6.066367 | 10.300767 | 0 | 27.235079 | 0 | 4.419481 | 4.806299 | 0 | 0 | 7.089859 | 4.161926 | 2.650435 | -3.446412 | 0.357143 | 20 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 6 | 2 | 0 | 1 | 1 | 3 | 1.2188 | 77.9885 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3 |
3,546 | 4.196537 | 4.196537 | 0.748857 | 0.748857 | 0.892548 | 258.39 | 240.246 | 258.11907 | 94 | 0 | 0.034624 | -0.316691 | 0.316691 | 0.034624 | 1.166667 | 2.166667 | 3.166667 | 32.166664 | 10.166132 | 2.138231 | -2.141634 | 2.334059 | -2.139209 | 7.997277 | 0.702776 | 2.679039 | 1.848536 | 513.387458 | 12.208896 | 10.432448 | 11.248944 | 8.932653 | 6.634528 | 7.514181 | 4.773723 | 6.115918 | 3.457112 | 4.871779 | 2.480128 | 3.829459 | -1.06 | 26,351.029995 | 11.998587 | 5.720008 | 2.675648 | 112.189509 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 11.761885 | 12.132734 | 49.870936 | 27.925333 | 0 | 0 | 22.534333 | 0 | 10.300767 | 0 | 29.407886 | 13.089513 | 36.659155 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 23.323429 | 0 | 0 | 19.262465 | 41.554639 | 0 | 10.772448 | 0 | 24.92 | 0 | 0 | 0 | 0 | 0 | 11.794694 | 41.475153 | 0 | 24.155572 | 34.566235 | 0 | 0 | 2.039583 | 5.600981 | 6.812679 | 0 | 0 | 8.653053 | 7.726535 | 2.333835 | 0 | 0.4 | 18 | 1 | 2 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 1 | 3 | 2 | 0 | 1 | 1 | 3 | 3.469 | 78.1087 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(CCNC1)SC2=CC=CC3=C2C=CN=C3 |
3,547 | 12.401168 | 12.401168 | 0.062914 | -1.268652 | 0.743429 | 409.236 | 392.1 | 408.032084 | 132 | 0 | 0.339613 | -0.464981 | 0.464981 | 0.339613 | 1.36 | 2.04 | 2.64 | 79.918731 | 9.79072 | 2.429083 | -2.295146 | 2.438187 | -2.334629 | 9.103004 | -0.146368 | 2.560196 | 2.628259 | 768.791979 | 18.560113 | 13.744735 | 15.330731 | 11.938289 | 7.643641 | 8.436639 | 5.119096 | 6.034771 | 3.611566 | 4.104817 | 2.615501 | 2.994293 | -2.53 | 304,555.838496 | 18.803599 | 8.030754 | 3.768935 | 153.01403 | 19.944256 | 11.322616 | 5.917906 | 5.8831 | 0 | 11.938611 | 4.794537 | 4.794537 | 5.261892 | 0 | 15.929944 | 32.046576 | 10.036171 | 25.200891 | 23.799663 | 27.868554 | 5.261892 | 0 | 11.651574 | 19.76538 | 13.213764 | 39.691476 | 0 | 11.818733 | 10.47053 | 0 | 5.749512 | 15.929944 | 25.152375 | 19.0628 | 17.249019 | 25.328832 | 34.128025 | 0 | 0 | 0 | 111.64 | 23.774423 | 14.850966 | 0 | 24.669968 | 15.785683 | 0 | 0 | 32.046576 | 6.069221 | 15.929944 | 19.944256 | 16.222744 | 3.341425 | 24.68935 | 9.567034 | 6.31848 | -3.525072 | 6.963303 | 0 | 3.50607 | 0 | 0.352941 | 25 | 2 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 7 | 1 | 8 | 5 | 0 | 0 | 0 | 2 | 2.36138 | 91.0934 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N |
3,548 | 12.107613 | 12.107613 | 0 | -2.008815 | 0.268905 | 907.124 | 827.492 | 906.531666 | 358 | 0 | 1 | -0.549659 | 1 | 0.549659 | 0.761905 | 1.444444 | 2.079365 | null | null | null | null | null | null | null | null | 3.935128 | 0.000007 | 1,540.798737 | 45.266491 | 40.612621 | 42.612621 | 29.104231 | 23.700968 | 23.700968 | 20.981504 | 20.981504 | 16.836964 | 16.836964 | 12.848525 | 12.848525 | -0.05 | 24,129,812,791,608.91 | 52.323819 | 20.119962 | 9.902087 | 397.692391 | 72.219612 | 6.103966 | 23.65136 | 0 | 0 | 29.557286 | 0 | 0 | 0 | 0 | 48.46616 | 58.793226 | 82.571515 | 78.662587 | 101.776898 | 5.969305 | 0 | 0 | 41.425342 | 229.524774 | 21.329393 | 0 | 0 | 0 | 34.663813 | 0 | 0 | 0 | 140.01176 | 56.90003 | 41.425342 | 127.024767 | 0 | 0 | 0 | 0 | 182.12 | 71.473394 | 20.114119 | 0 | 107.978547 | 32.104108 | 25.683286 | 6.923737 | 35.176867 | 20.771212 | 27.694949 | 52.105492 | 72.404569 | 0 | 12.107613 | 34.965889 | -0.855313 | -7.822763 | 0 | 2.011725 | 19.521016 | 5.000597 | 0.978723 | 63 | 2 | 15 | 0 | 7 | 7 | 0 | 0 | 0 | 15 | 2 | 16 | 12 | 0 | 7 | 7 | 7 | 1.4924 | 222.0426 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)[O-])O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C.[Na+] |
3,549 | 12.218724 | 12.218724 | 0.001516 | -1.946315 | 0.213331 | 885.142 | 804.502 | 884.549722 | 358 | 0 | 0.311211 | -0.480885 | 0.480885 | 0.311211 | 0.741935 | 1.435484 | 2.080645 | 16.74448 | 9.738305 | 2.659183 | -2.530111 | 2.563773 | -2.628803 | 5.70436 | -0.36593 | 3.935128 | 1.121933 | 1,533.390273 | 45.266491 | 39.651587 | 39.651587 | 29.104231 | 23.720451 | 23.720451 | 21.000706 | 21.000706 | 16.853836 | 16.853836 | 12.856584 | 12.856584 | -1.05 | 24,129,812,791,608.89 | 48.870966 | 18.559013 | 8.922975 | 369.278991 | 67.425075 | 12.021872 | 23.65136 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 41.542423 | 65.716963 | 76.602209 | 72.744681 | 72.219612 | 5.969305 | 0 | 0 | 41.425342 | 229.524774 | 21.329393 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 145.118288 | 56.90003 | 41.425342 | 127.024767 | 0 | 0 | 0 | 0 | 179.29 | 71.473394 | 20.114119 | 0 | 78.421261 | 32.104108 | 25.683286 | 6.923737 | 35.176867 | 20.771212 | 27.694949 | 52.105492 | 72.515319 | 0 | 12.218724 | 32.884489 | -0.848369 | -7.305381 | 0 | 2.187399 | 19.655719 | 5.025434 | 0.978723 | 62 | 3 | 15 | 0 | 7 | 7 | 0 | 0 | 0 | 14 | 3 | 15 | 12 | 0 | 7 | 7 | 7 | 5.8231 | 224.6714 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C |
3,550 | 11.327709 | 11.327709 | 0.016641 | -3.948092 | 0.847769 | 270.093 | 265.053 | 268.931634 | 82 | 0 | 0.33518 | -0.477639 | 0.477639 | 0.33518 | 1.2 | 1.666667 | 2 | 35.5482 | 10.212245 | 2.207446 | -2.05186 | 2.193328 | -2.120525 | 7.905659 | 0.069651 | 2.172959 | 3.154954 | 468.268482 | 11.637828 | 7.09275 | 9.421105 | 6.853078 | 3.557192 | 5.673378 | 2.506497 | 5.54324 | 1.58082 | 3.902255 | 0.849164 | 1.96664 | -0.82 | 1,660.140589 | 12.250522 | 4.358711 | 2.59829 | 96.102585 | 5.106527 | 0 | 0 | 0 | 10.023291 | 5.969305 | 0 | 13.212334 | 0 | 0 | 0 | 27.608802 | 23.553336 | 10.458935 | 18.318862 | 39.545933 | 0 | 3.343334 | 0 | 4.895483 | 0 | 29.82892 | 0 | 0 | 0 | 0 | 0 | 23.553336 | 22.836964 | 10.023291 | 0 | 10.357989 | 29.160952 | 0 | 0 | 0 | 74.68 | 15.992596 | 13.212334 | 0 | 13.802269 | 0 | 24.265468 | 0 | 0 | 0 | 0 | 28.659864 | 22.672059 | 10.201526 | 10.30092 | 8.575705 | -0.023477 | -1.145786 | 4.506034 | 0 | 0 | -3.948092 | 0 | 15 | 1 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 8 | 3 | 0 | 0 | 0 | 1 | 1.6831 | 54.1321 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl |
3,551 | 17.207658 | 17.207658 | 0.037736 | -1.859804 | 0.640668 | 454.966 | 422.71 | 454.19223 | 172 | 0 | 0.182199 | -0.389725 | 0.389725 | 0.182199 | 1.258065 | 1.967742 | 2.645161 | 35.495664 | 9.435234 | 2.795258 | -2.632622 | 2.723234 | -2.698383 | 6.287216 | -0.250117 | 3.093725 | 1.627938 | 887.195436 | 22.61252 | 18.672635 | 19.428563 | 14.354792 | 11.43691 | 11.971432 | 11.261641 | 11.528902 | 9.570088 | 9.812828 | 8.267688 | 8.46621 | -0.82 | 7,459,632.671229 | 21.9961 | 6.398275 | 2.430339 | 187.227331 | 14.580253 | 5.66876 | 22.954652 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 11.60094 | 19.420579 | 57.945509 | 23.168709 | 18.087936 | 28.559743 | 23.16743 | 0 | 0 | 22.665793 | 95.484733 | 5.880003 | 11.649125 | 0 | 0 | 0 | 4.390415 | 0 | 11.60094 | 51.817875 | 19.0628 | 22.665793 | 66.219879 | 11.649125 | 0 | 0 | 0 | 72.83 | 46.012742 | 14.695602 | 4.390415 | 29.785221 | 32.104108 | 5.573105 | 0 | 19.923495 | 13.847474 | 0 | 21.074666 | 29.742309 | 6.046731 | 25.318982 | 11.437129 | -3.998563 | -2.015862 | 0 | 2.279325 | 7.384394 | 0 | 0.833333 | 31 | 1 | 5 | 4 | 1 | 5 | 0 | 0 | 0 | 5 | 1 | 7 | 2 | 3 | 1 | 4 | 5 | 3.8893 | 112.3268 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C |
3,552 | 14.237916 | 14.237916 | 0.137041 | -0.878096 | 0.365964 | 784.043 | 734.651 | 783.290645 | 286 | 0 | 0.270912 | -0.34473 | 0.34473 | 0.270912 | 0.679245 | 1.188679 | 1.773585 | 32.167661 | 10.05103 | 2.449388 | -2.335951 | 2.285768 | -2.582458 | 7.982981 | -0.147735 | 4.000648 | 1.362532 | 1,659.84712 | 37.484188 | 30.290787 | 32.740277 | 25.693111 | 18.50021 | 22.167557 | 14.041026 | 16.901904 | 10.589124 | 12.835434 | 7.841128 | 9.633634 | -3.63 | 907,736,151,799.3794 | 39.074788 | 18.131664 | 9.021617 | 322.688003 | 30.650095 | 40.910756 | 0 | 29.535899 | 5.90718 | 0 | 28.767223 | 4.983979 | 23.52377 | 11.336786 | 30.331835 | 87.368092 | 25.014332 | 6.041841 | 28.767223 | 70.303634 | 0 | 35.634074 | 0 | 94.03844 | 43.651515 | 51.976901 | 0 | 0 | 15.950366 | 0 | 0 | 34.860556 | 128.987505 | 30.393508 | 0 | 78.467954 | 35.711898 | 0 | 0 | 0 | 161.12 | 48.065404 | 28.767223 | 0 | 29.322647 | 93.934995 | 5.563451 | 11.336786 | 43.603562 | 42.843374 | 20.934344 | 0 | 0 | 4.371213 | 93.790415 | 11.219932 | 1.097334 | -0.939926 | 5.066346 | 8.273141 | 1.121545 | 0 | 0.594595 | 53 | 3 | 13 | 0 | 4 | 4 | 1 | 1 | 2 | 10 | 3 | 16 | 8 | 0 | 3 | 3 | 6 | 2.6191 | 206.5316 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCSC)CC6=CC=CC=C6 |
3,553 | 14.240632 | 14.240632 | 0.066179 | -1.252616 | 0.358406 | 800.042 | 750.65 | 799.28556 | 292 | 0 | 0.270913 | -0.34473 | 0.34473 | 0.270913 | 0.759259 | 1.314815 | 1.925926 | 32.197169 | 10.05103 | 2.449994 | -2.335871 | 2.28491 | -2.582723 | 7.981044 | -0.147736 | 4.001168 | 1.368852 | 1,742.667149 | 38.354431 | 30.699035 | 33.148525 | 26.048953 | 18.666877 | 22.667557 | 14.325544 | 17.755458 | 10.672458 | 13.085434 | 7.889241 | 9.777972 | -3.83 | 1,257,797,253,307.0586 | 39.850938 | 18.202549 | 9.159985 | 325.939148 | 30.650095 | 40.910756 | 0 | 29.535899 | 5.90718 | 0 | 32.976122 | 4.983979 | 11.761885 | 11.336786 | 30.331835 | 75.359469 | 47.822524 | 6.041841 | 32.976122 | 69.341318 | 0 | 35.634074 | 0 | 94.03844 | 43.651515 | 51.976901 | 0 | 0 | 15.950366 | 0 | 0 | 23.098671 | 133.196404 | 41.193077 | 0 | 78.467954 | 35.711898 | 0 | 0 | 0 | 178.19 | 64.772153 | 32.976122 | 0 | 35.589142 | 81.76132 | 5.563451 | 27.392375 | 22.041857 | 36.587605 | 20.934344 | 0 | 12.168259 | 2.753956 | 93.651523 | 10.972825 | 0.999158 | -1.768781 | 4.570959 | 7.303638 | 0.989967 | -1.252616 | 0.594595 | 54 | 3 | 14 | 0 | 4 | 4 | 1 | 1 | 2 | 10 | 3 | 17 | 8 | 0 | 3 | 3 | 6 | 1.6346 | 207.083 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCS(=O)C)CC6=CC=CC=C6 |
3,554 | 11.929953 | 11.929953 | 0.026936 | -5.346343 | 0.230693 | 685.9 | 636.508 | 685.240261 | 258 | 0 | 0.217498 | -0.725511 | 0.725511 | 0.217498 | 0.704545 | 1.227273 | 1.772727 | 32.25474 | 9.432332 | 2.643227 | -2.632313 | 2.687712 | -2.617026 | 7.808999 | -0.183739 | 3.172149 | 1.659839 | 1,374.040889 | 33.258784 | 26.761188 | 29.210678 | 19.839738 | 15.761439 | 19.761439 | 15.8435 | 18.87034 | 12.644398 | 14.093087 | 10.137962 | 11.653366 | -0.39 | 977,903,639.565159 | 36.44609 | 12.248181 | 7.831036 | 263.787861 | 13.65825 | 12.207933 | 0 | 31.197002 | 0 | 0 | 12.549256 | 25.253391 | 0 | 0 | 54.886982 | 109.036887 | 0 | 6.103966 | 51.460897 | 31.197002 | 0 | 0 | 57.670314 | 124.565454 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.22354 | 43.746258 | 57.670314 | 106.253555 | 0 | 0 | 0 | 0 | 199.29 | 60.841797 | 38.911641 | 0 | 47.846164 | 17.753718 | 38.52493 | 0 | 0 | 6.923737 | 45.725509 | 8.366171 | 119.853248 | 0 | 0 | 0 | -0.700437 | 0.808871 | 0 | 1.148294 | 15.555086 | -15.83173 | 1 | 44 | 0 | 12 | 4 | 0 | 4 | 0 | 0 | 0 | 12 | 0 | 15 | 10 | 4 | 0 | 4 | 4 | 4.4998 | 156.7106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C |
3,555 | 12.059329 | 12.059329 | 0.001967 | -5.06359 | 0.243752 | 688.924 | 636.508 | 688.26209 | 258 | 0 | 0.397213 | -0.26352 | 0.397213 | 0.26352 | 0.704545 | 1.227273 | 1.772727 | 32.25474 | 9.432332 | 2.646997 | -2.62891 | 2.687737 | -2.61689 | 7.80989 | -0.183541 | 3.172149 | 1.659839 | 1,374.040889 | 33.258784 | 26.878084 | 29.327574 | 19.839738 | 15.809162 | 19.904607 | 15.901948 | 19.045684 | 12.655647 | 14.126832 | 10.15241 | 11.69671 | -0.39 | 977,903,639.565159 | 36.44609 | 12.248181 | 7.831036 | 263.787861 | 0 | 12.207933 | 0 | 0 | 0 | 31.197002 | 13.65825 | 12.549256 | 25.253391 | 0 | 54.886982 | 109.036887 | 0 | 6.103966 | 51.460897 | 31.197002 | 0 | 0 | 57.670314 | 124.565454 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.22354 | 43.746258 | 57.670314 | 106.253555 | 0 | 0 | 0 | 0 | 190.8 | 60.841797 | 38.911641 | 0 | 41.425342 | 24.17454 | 38.52493 | 0 | 0 | 6.923737 | 41.542423 | 12.549256 | 114.6721 | 0 | 0 | 0 | -0.578115 | 1.116685 | 0 | 1.915078 | 15.703808 | -14.996222 | 1 | 44 | 3 | 12 | 4 | 0 | 4 | 0 | 0 | 0 | 9 | 3 | 15 | 10 | 4 | 0 | 4 | 4 | 5.5276 | 162.2648 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C |
3,556 | 6.310512 | 6.310512 | 0.194313 | -0.587585 | 0.503127 | 401.397 | 386.277 | 397.860608 | 90 | 0 | 0.089098 | -0.118692 | 0.118692 | 0.089098 | 1.4 | 1.866667 | 2.133333 | 79.919762 | 9.981001 | 2.319992 | -2.28252 | 2.372887 | -2.297656 | 9.093542 | 0.55927 | 2.111487 | 4.30926 | 225.197616 | 12.276021 | 8.7956 | 14.23538 | 6.631863 | 4.560009 | 7.731047 | 4.07447 | 7.894418 | 2.236883 | 6.655601 | 0.973687 | 2.362346 | 1.57 | 954.392295 | 16.57 | 6.488504 | 5.628403 | 123.979021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 50.039763 | 26.689118 | 15.18955 | 9.748345 | 0 | 66.662707 | 0 | 0 | 0 | 41.264636 | 5.33009 | 11.611222 | 0 | 0 | 0 | 0 | 0 | 66.662707 | 19.905608 | 0 | 0 | 26.689118 | 11.611222 | 0 | 0 | 0 | 0 | 4.874172 | 0 | 0 | 9.701346 | 10.362376 | 12.841643 | 0 | 0 | 13.847474 | 38.438823 | 34.80282 | 0 | 25.265098 | -0.687163 | 1.055458 | 0 | 0 | 0 | 1.574946 | 7.624993 | 0 | 0.8 | 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 6 | 0 | 0 | 0 | 0 | 5.6725 | 79.252 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Br)Cl |
3,557 | 12.905096 | 12.905096 | 0.041369 | -0.800575 | 0.759345 | 375.871 | 352.687 | 375.140135 | 138 | 0 | 0.162425 | -0.385069 | 0.385069 | 0.162425 | 1.076923 | 1.692308 | 2.307692 | 35.495692 | 9.842207 | 2.331758 | -2.382151 | 2.32968 | -2.424659 | 6.300922 | -0.025992 | 2.642309 | 1.444579 | 737.611324 | 18.570703 | 14.627154 | 15.383083 | 12.460146 | 8.957773 | 9.335738 | 6.913741 | 7.350177 | 5.109169 | 5.361146 | 3.438696 | 3.564685 | -1.75 | 770,962.431132 | 19.023878 | 8.295268 | 4.697042 | 157.951536 | 10.006437 | 5.817221 | 5.783245 | 0 | 0 | 0 | 4.794537 | 4.390415 | 0 | 0 | 23.733674 | 67.768875 | 30.096419 | 5.601051 | 14.29148 | 17.384185 | 0 | 4.89991 | 0 | 31.284337 | 19.634269 | 70.497694 | 0 | 0 | 0 | 4.390415 | 0 | 11.60094 | 35.423951 | 5.601051 | 5.817221 | 41.604727 | 48.530937 | 5.022633 | 0 | 0 | 40.54 | 5.601051 | 14.29148 | 0 | 11.600466 | 29.84855 | 31.618542 | 24.265468 | 0 | 24.265468 | 4.89991 | 11.60094 | 12.905096 | 5.917921 | 14.401577 | 11.548719 | 0.667198 | -0.289148 | 13.087117 | 2.541914 | 2.41405 | 0 | 0.380952 | 26 | 1 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 5 | 6 | 0 | 1 | 1 | 3 | 4.4256 | 100.9873 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F |
3,558 | 17.286265 | 17.286265 | 0.011774 | -2.33675 | 0.526237 | 559.4 | 530.168 | 558.106472 | 192 | 0 | 0.303145 | -0.457691 | 0.457691 | 0.303145 | 1.2 | 1.857143 | 2.457143 | 79.918732 | 9.440338 | 2.762066 | -2.627676 | 2.704868 | -2.704177 | 9.117536 | -0.228355 | 3.026073 | 1.823823 | 1,072.033562 | 26.137464 | 20.030232 | 21.616229 | 16.136225 | 11.658313 | 12.451311 | 10.642987 | 11.497324 | 8.98226 | 9.601968 | 7.458019 | 8.030316 | -1.94 | 30,618,738.962845 | 26.132348 | 8.295696 | 3.418216 | 209.961362 | 14.580253 | 6.171675 | 23.659938 | 5.783245 | 0 | 11.938611 | 19.178149 | 8.78083 | 0 | 0 | 12.999757 | 66.103998 | 30.595361 | 10.586339 | 42.539232 | 39.435044 | 0 | 0 | 22.665793 | 76.923688 | 6.606882 | 22.207517 | 0 | 0 | 0 | 8.78083 | 0 | 15.929944 | 58.763962 | 28.651875 | 22.665793 | 53.378235 | 22.207517 | 0 | 0 | 0 | 106.97 | 76.323228 | 24.284676 | 8.78083 | 35.738764 | 0 | 19.923495 | 12.999757 | 6.923737 | 0 | 15.929944 | 9.473726 | 43.469279 | 3.144266 | 49.06117 | 11.393407 | -6.94713 | -4.210266 | 0 | -1.112597 | 4.785205 | 0 | 0.68 | 35 | 1 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 10 | 4 | 3 | 0 | 3 | 4 | 3.4619 | 122.6408 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C(=CC43C)Br)F)F)O)C)OC(=O)C |
3,559 | 5.862278 | 5.862278 | 0.278394 | 0.278394 | 0.43042 | 361.393 | 357.361 | 359.837246 | 74 | 0 | 0.149443 | -0.479298 | 0.479298 | 0.149443 | 1.142857 | 1.785714 | 2.428571 | 126.912704 | 10.320065 | 2.055667 | -2.05407 | 2.331278 | -1.938427 | 14.11808 | 0.370419 | 2.138469 | 2.847595 | 395.024032 | 10.552042 | 6.781914 | 11.207199 | 6.647066 | 3.506982 | 5.719625 | 2.256682 | 4.017657 | 1.341465 | 2.74038 | 0.756039 | 1.503125 | 0.18 | 1,280.942862 | 12.250522 | 5.915919 | 3.393743 | 110.810637 | 4.736863 | 12.356394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.723254 | 9.993532 | 28.657238 | 15.0679 | 4.736863 | 57.39369 | 0 | 0 | 0 | 0 | 6.606882 | 27.200634 | 0 | 15.597111 | 4.736863 | 0 | 5.749512 | 57.39369 | 6.606882 | 0 | 9.847599 | 0 | 12.132734 | 15.0679 | 0 | 0 | 9.23 | 0 | 0 | 0 | 6.606882 | 20.817412 | 0 | 6.066367 | 6.066367 | 22.590871 | 9.847599 | 39.539683 | 7.935837 | 19.328489 | 0 | 1.242731 | 0 | 3.224077 | 3.110472 | 0 | 0.278394 | 0 | 0.111111 | 14 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 5 | 2 | 0 | 0 | 0 | 1 | 4.4215 | 68.763 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI |
3,560 | 10.999421 | 10.999421 | 1.916667 | -4.317901 | 0.523506 | 197.381 | 196.373 | 195.890224 | 44 | 0 | 0.41412 | -0.168387 | 0.41412 | 0.168387 | 1.428571 | 1.571429 | 1.571429 | 79.918735 | 10.789233 | 2.352344 | -2.031989 | 2.280558 | -2.156267 | 9.096949 | -0.112093 | 1.31432 | 3.541197 | 58.445472 | 6.07735 | 2.967173 | 5.309098 | 2.943376 | 1.292058 | 2.644169 | 0.842309 | 2.7216 | 0.247436 | 1.014011 | 0 | 0 | 0.56 | 17.086166 | 7.56 | 2.2189 | 3.169756 | 51.771613 | 0 | 0 | 4.286356 | 0 | 0 | 6.176299 | 0 | 0 | 13.171245 | 11.60094 | 15.929944 | 0 | 0 | 0 | 13.171245 | 27.530884 | 0 | 0 | 0 | 10.462654 | 0 | 0 | 0 | 0 | 0 | 13.171245 | 0 | 27.530884 | 10.462654 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.462654 | 13.171245 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.530884 | 0 | 31.081597 | 6.680748 | 0 | 0 | 0 | 0 | 0 | -4.317901 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 2.5085 | 24.623 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(F)(F)F)(Cl)Br |
3,561 | 14.607775 | 14.607775 | 0.127512 | -1.093634 | 0.830826 | 377.213 | 363.101 | 376.022268 | 118 | 0 | 0.238183 | -0.350202 | 0.350202 | 0.238183 | 1.217391 | 2.043478 | 2.869565 | 79.918731 | 9.913034 | 2.501982 | -2.363579 | 2.460767 | -2.447536 | 9.103005 | -0.120627 | 2.887682 | 2.039393 | 797.912877 | 16.026733 | 12.182411 | 13.768408 | 11.109027 | 7.349888 | 8.142886 | 5.631963 | 6.547639 | 4.311663 | 4.804914 | 3.38888 | 3.749965 | -1.76 | 274,260.509924 | 14.808474 | 5.402581 | 2.206748 | 140.919392 | 10.053652 | 5.817221 | 5.724986 | 5.90718 | 0 | 0 | 9.694447 | 4.390415 | 0 | 0 | 34.129045 | 24.265468 | 27.831765 | 13.151638 | 13.921815 | 27.52451 | 0 | 4.89991 | 0 | 5.724986 | 25.013183 | 63.881413 | 0 | 0 | 5.316789 | 10.077801 | 0 | 15.929944 | 30.503484 | 15.256386 | 5.817221 | 11.126903 | 46.937289 | 0 | 0 | 0 | 41.57 | 5.724986 | 9.184952 | 0 | 18.269157 | 24.402476 | 10.036171 | 6.066367 | 18.199101 | 23.099011 | 21.246733 | 4.736863 | 21.547741 | 3.462767 | 14.105941 | 2.888314 | 0.711484 | -0.475036 | 12.104117 | 0 | 1.154671 | 0 | 0.235294 | 23 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 6 | 1 | 0 | 1 | 1 | 4 | 3.0736 | 87.4767 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F |
3,562 | 5.230916 | 5.230916 | 0.889527 | 0.889527 | 0.77784 | 214.268 | 200.156 | 214.110613 | 82 | 0 | 0.120476 | -0.496687 | 0.496687 | 0.120476 | 1.375 | 2.25 | 3.0625 | 16.465297 | 10.030175 | 2.161399 | -2.085232 | 2.282203 | -2.078875 | 6.045593 | 0.415122 | 2.681003 | 2.280456 | 580.875274 | 11.120956 | 9.501726 | 9.501726 | 7.792025 | 5.493794 | 5.493794 | 4.107199 | 4.107199 | 3.185882 | 3.185882 | 2.344642 | 2.344642 | -1.77 | 8,750.79222 | 9.455566 | 3.37059 | 1.242684 | 94.149975 | 9.720841 | 5.749512 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 0 | 31.040744 | 23.514048 | 18.515411 | 4.736863 | 16.61461 | 0 | 4.983979 | 4.992405 | 13.344559 | 13.654554 | 29.456481 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 24.350217 | 6.420822 | 0 | 18.181117 | 23.191506 | 0 | 10.902925 | 0 | 37.38 | 0 | 0 | 0 | 0 | 0 | 29.943476 | 16.643604 | 7.109798 | 12.132734 | 22.966488 | 4.736863 | 5.230916 | 0 | 7.892939 | 1.296343 | 4.830438 | 0.889527 | 6.18112 | 1.026788 | 2.960735 | 1.691194 | 0.307692 | 16 | 1 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 0 | 0 | 3 | 2.5416 | 65.6327 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NCCC2=C1NC3=C2C=CC(=C3)OC |
3,563 | 9.407089 | 9.407089 | 0.301564 | 0.301564 | 0.672779 | 200.241 | 188.145 | 200.094963 | 76 | 0 | 0.117193 | -0.507885 | 0.507885 | 0.117193 | 1.4 | 2.266667 | 3.133333 | 16.254697 | 10.030384 | 2.159296 | -2.084317 | 2.278242 | -2.078859 | 6.045425 | 0.475859 | 2.569162 | 2.364247 | 566.250961 | 10.413849 | 8.540692 | 8.540692 | 7.25402 | 5.105029 | 5.105029 | 3.925571 | 3.925571 | 2.962298 | 2.962298 | 2.226546 | 2.226546 | -1.77 | 4,894.253244 | 8.531256 | 2.858167 | 1.15909 | 87.465722 | 10.090506 | 5.749512 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 0 | 31.040744 | 23.514048 | 11.405613 | 5.106527 | 16.61461 | 0 | 4.983979 | 4.992405 | 13.344559 | 6.544756 | 29.456481 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 22.346947 | 6.420822 | 0 | 18.181117 | 23.191506 | 0 | 10.902925 | 0 | 48.38 | 0 | 5.106527 | 0 | 0 | 5.749512 | 29.887892 | 10.949676 | 12.132734 | 12.990104 | 9.976383 | 0 | 0 | 0 | 7.727642 | 10.612691 | 4.516426 | 0.301564 | 5.469314 | 0.98358 | 2.888783 | 0 | 0.25 | 15 | 2 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 3 | 2.2386 | 60.7455 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NCCC2=C1NC3=C2C=CC(=C3)O |
3,564 | 5.200712 | 5.200712 | 0.844388 | 0.844388 | 0.672977 | 212.252 | 200.156 | 212.094963 | 80 | 0 | 0.120557 | -0.496686 | 0.496686 | 0.120557 | 1.25 | 2.125 | 2.9375 | 16.465296 | 10.087478 | 2.132701 | -2.00707 | 2.331757 | -1.855375 | 5.978745 | 0.415131 | 2.681003 | 2.398103 | 627.234272 | 11.120956 | 9.242213 | 9.242213 | 7.792025 | 5.208304 | 5.208304 | 3.859836 | 3.859836 | 2.88749 | 2.88749 | 2.039849 | 2.039849 | -2.03 | 8,750.79222 | 9.214389 | 3.234389 | 1.177921 | 93.421425 | 9.720841 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 25.122838 | 28.906814 | 18.320426 | 4.736863 | 10.902925 | 0 | 9.967957 | 0 | 6.923737 | 7.109798 | 36.15624 | 0 | 17.006891 | 4.736863 | 0 | 5.749512 | 0 | 17.077755 | 0 | 6.923737 | 5.693928 | 30.462312 | 0 | 22.160304 | 0 | 37.91 | 0 | 0 | 0 | 0 | 0 | 22.654069 | 10.949676 | 7.109798 | 25.253315 | 22.100691 | 4.736863 | 5.200712 | 0 | 7.782157 | 1.173981 | 4.295716 | 0.844388 | 8.052934 | 1.947439 | 2.03318 | 1.669493 | 0.153846 | 16 | 1 | 3 | 0 | 2 | 2 | 1 | 0 | 1 | 2 | 1 | 3 | 1 | 0 | 0 | 0 | 3 | 2.98472 | 64.0047 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1 |
3,565 | 13.69754 | 13.69754 | 0.070127 | -2.181045 | 0.482596 | 531.602 | 494.306 | 531.246832 | 208 | 0 | 0.338981 | -0.49739 | 0.49739 | 0.338981 | 1.131579 | 1.868421 | 2.552632 | 16.697133 | 9.773073 | 2.586787 | -2.394484 | 2.553759 | -2.49402 | 5.856532 | -0.178995 | 3.555638 | 1.532611 | 1,141.868855 | 27.294318 | 22.450091 | 22.450091 | 17.993097 | 13.164424 | 13.164424 | 11.387451 | 11.387451 | 8.393017 | 8.393017 | 6.405684 | 6.405684 | -2.82 | 311,736,320.236861 | 26.773866 | 9.732477 | 4.626318 | 221.986274 | 33.89737 | 5.759165 | 23.204041 | 6.792942 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 0 | 81.831996 | 6.544756 | 37.698299 | 43.486444 | 11.938611 | 0 | 4.89991 | 0 | 81.135303 | 34.10205 | 35.094822 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 83.998619 | 30.220485 | 0 | 62.996392 | 23.967919 | 0 | 0 | 0 | 123.99 | 41.204425 | 19.802129 | 0 | 25.552492 | 17.258189 | 43.478881 | 7.109798 | 20.957272 | 12.132734 | 10.97593 | 23.684315 | 27.992356 | 0 | 28.307636 | 21.685583 | -1.686329 | -0.163318 | 3.988334 | 3.184226 | 5.037522 | 2.737323 | 0.642857 | 38 | 2 | 10 | 1 | 3 | 4 | 1 | 0 | 1 | 10 | 2 | 10 | 8 | 0 | 1 | 1 | 5 | 2.1906 | 134.6346 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
3,566 | 10.254977 | 10.254977 | 0.062963 | -0.791496 | 0.454145 | 338.312 | 320.168 | 338.100168 | 130 | 0 | 0.200451 | -0.504153 | 0.504153 | 0.200451 | 0.625 | 0.958333 | 1.25 | 16.464658 | 9.921374 | 2.258285 | -2.186081 | 2.51957 | -1.988001 | 5.864812 | 0.182774 | 2.534968 | 2.896015 | 704.148332 | 18.016143 | 13.068692 | 13.068692 | 11.327805 | 6.847295 | 6.847295 | 5.120085 | 5.120085 | 3.521261 | 3.521261 | 2.491304 | 2.491304 | -2.84 | 168,892.264572 | 17.512865 | 6.73058 | 2.841055 | 136.940759 | 40.11289 | 0 | 22.998047 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.259637 | 25.346498 | 13.213764 | 40.11289 | 0 | 0 | 0 | 0 | 13.213764 | 14.219595 | 23.259637 | 0 | 45.623974 | 0 | 0 | 34.497071 | 0 | 44.858759 | 22.68749 | 0 | 11.126903 | 12.132734 | 0 | 11.126903 | 0 | 139.84 | 34.497071 | 30.639164 | 0 | 35.46757 | 0 | 12.132734 | 14.219595 | 0 | 0 | 0 | 9.473726 | 10.009933 | 0 | 0 | 59.487107 | 0.351931 | -4.140631 | 2.32106 | 0 | -0.130488 | 2.767755 | 0.25 | 24 | 6 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 8 | 6 | 8 | 5 | 0 | 0 | 0 | 2 | 1.88 | 83.2928 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COCC1=CC(=C(C(=C1C2=C(C(=C(C=C2COC)O)O)O)O)O)O |
3,567 | 13.749062 | 13.749062 | 0.210519 | -3.643623 | 0.305993 | 566.764 | 524.428 | 566.281443 | 216 | 0 | 0.242651 | -0.39423 | 0.39423 | 0.242651 | 0.825 | 1.45 | 2.075 | 32.228084 | 9.939942 | 2.362017 | -2.281281 | 2.252306 | -2.546629 | 7.922784 | -0.13184 | 2.901483 | 1.848924 | 1,392.327936 | 29.501425 | 24.054486 | 24.870983 | 18.818701 | 13.765494 | 15.417759 | 11.741192 | 14.528766 | 7.209246 | 9.916472 | 4.634993 | 5.933936 | -3.23 | 355,537,626.364161 | 31.299681 | 13.418085 | 8.145718 | 237.851636 | 15.740105 | 6.041841 | 9.837253 | 11.814359 | 0 | 0 | 9.589074 | 8.417797 | 0 | 0 | 86.643879 | 61.430112 | 0 | 29.066505 | 23.113399 | 32.424061 | 0 | 10.633577 | 11.835812 | 64.291033 | 12.359736 | 83.923308 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 54.529124 | 32.267971 | 11.835812 | 45.745589 | 72.796405 | 0 | 10.772448 | 0 | 112.57 | 44.400223 | 23.113399 | 0 | 24.698463 | 6.420822 | 21.899351 | 0 | 20.771212 | 86.643879 | 10.633577 | 0 | 25.453469 | 0 | 27.073792 | 17.597157 | 1.83855 | -2.412722 | 21.679574 | 0.650375 | 8.263428 | -3.643623 | 0.4375 | 40 | 3 | 7 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 3 | 8 | 12 | 0 | 0 | 0 | 3 | 4.0724 | 160.613 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CS(=O)(=O)C(C)(C)C |
3,568 | 12.781424 | 12.781424 | 0.313716 | -0.319461 | 0.440491 | 353.381 | 338.261 | 353.116427 | 130 | 0 | 0.259164 | -0.352764 | 0.352764 | 0.259164 | 0.851852 | 1.518519 | 2.296296 | 16.172682 | 9.965376 | 2.349181 | -2.064733 | 2.427117 | -2.195668 | 6.388191 | 0.088044 | 3.306268 | 2.054595 | 1,469.586775 | 18.283728 | 14.589619 | 14.589619 | 13.202709 | 9.033497 | 9.033497 | 6.938847 | 6.938847 | 5.661193 | 5.661193 | 4.656343 | 4.656343 | -3.6 | 4,164,793.346913 | 14.557112 | 4.764744 | 1.597061 | 153.113197 | 9.551078 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 19.056471 | 39.123055 | 22.160304 | 9.589074 | 55.426059 | 0 | 14.867867 | 0 | 13.468494 | 0 | 59.65784 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 21.365438 | 6.544756 | 0 | 27.639715 | 48.530937 | 0 | 43.6117 | 0 | 66.89 | 0 | 9.589074 | 0 | 11.814359 | 11.126903 | 50.156456 | 0 | 0 | 42.464569 | 27.857971 | 0 | 2.220968 | 0 | 29.026096 | 6.149225 | 4.896965 | -0.633176 | 15.977175 | 0 | 2.862747 | 0 | 0.090909 | 27 | 2 | 5 | 0 | 1 | 1 | 3 | 2 | 5 | 3 | 2 | 5 | 1 | 0 | 0 | 0 | 6 | 4.3325 | 106.2774 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O |
3,569 | 13.229342 | 13.229342 | 0.111205 | -0.840633 | 0.360144 | 436.509 | 404.253 | 436.232185 | 172 | 0 | 0.245329 | -0.364827 | 0.364827 | 0.245329 | 0.967742 | 1.612903 | 2.290323 | 16.583612 | 10.028048 | 2.390302 | -2.309445 | 2.209783 | -2.597791 | 5.970905 | -0.142992 | 3.468803 | 1.645114 | 737.3816 | 22.543241 | 18.147416 | 18.147416 | 14.773765 | 11.135431 | 11.135431 | 8.599008 | 8.599008 | 6.065636 | 6.065636 | 4.055868 | 4.055868 | -2.49 | 9,948,990.565309 | 23.178962 | 10.212496 | 6.025029 | 181.351176 | 25.587138 | 30.27133 | 5.783245 | 23.628719 | 0 | 0 | 23.972686 | 0 | 0 | 0 | 12.841643 | 39.530761 | 12.965578 | 6.606882 | 28.709549 | 29.411964 | 0 | 20.850276 | 0 | 89.064555 | 13.151638 | 0 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 77.734842 | 28.709549 | 0 | 58.793226 | 0 | 0 | 0 | 0 | 137.21 | 35.981723 | 23.972686 | 0 | 23.701571 | 51.676568 | 6.420822 | 4.89991 | 13.847474 | 0 | 15.950366 | 4.736863 | 4.978465 | 0 | 64.039599 | 7.995463 | 0 | -1.413116 | -3.068402 | 3.924572 | 4.043418 | 0 | 0.761905 | 31 | 3 | 10 | 0 | 3 | 3 | 0 | 0 | 0 | 6 | 3 | 10 | 7 | 0 | 3 | 3 | 3 | -0.5964 | 109.7071 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3 |
3,570 | 12.207318 | 12.207318 | 0.300564 | -4.240451 | 0.284253 | 308.503 | 275.239 | 308.21853 | 122 | 0 | 0.301913 | -0.194861 | 0.301913 | 0.194861 | 0.6 | 0.9 | 1.2 | 32.253524 | 10.04583 | 2.046888 | -2.023942 | 2.127221 | -1.972418 | 7.858333 | 0.531349 | 2.377401 | 3.02768 | 288.851998 | 15.106602 | 13.209311 | 14.025808 | 9.56066 | 8.483419 | 10.036042 | 5.839159 | 7.325089 | 3.741709 | 4.518021 | 2.469011 | 3.017947 | -0.12 | 17,533.328867 | 19.88 | 13.84446 | 17.88 | 125.299814 | 0 | 0 | 0 | 0 | 0 | 10.223208 | 0 | 0 | 8.417797 | 3.885759 | 90.394418 | 6.420822 | 0 | 5.752854 | 12.303556 | 10.223208 | 0 | 0 | 0 | 96.81524 | 5.752854 | 0 | 0 | 0 | 0 | 3.885759 | 0 | 0 | 14.170651 | 10.223208 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 34.14 | 10.223208 | 12.303556 | 0 | 5.752854 | 6.420822 | 19.262465 | 64.208216 | 0 | 0 | 6.923737 | 0 | 32.773501 | 0 | 0 | 0 | 0 | -0.300564 | 0 | 16.937642 | 2.246539 | -4.240451 | 1 | 20 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 15 | 0 | 0 | 0 | 0 | 5.767 | 85.2068 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | CCCCCCCCCCCCCCCCS(=O)(=O)F |
3,571 | 13.999148 | 13.999148 | 0.13086 | -0.448314 | 0.589276 | 430.629 | 388.293 | 430.30831 | 174 | 0 | 0.171081 | -0.39312 | 0.39312 | 0.171081 | 1 | 1.806452 | 2.548387 | 16.711362 | 9.437279 | 2.712712 | -2.600997 | 2.699068 | -2.578654 | 5.869162 | -0.272133 | 3.178126 | 1.301421 | 756.335393 | 21.758784 | 19.939179 | 19.939179 | 14.687978 | 13.219501 | 13.219501 | 12.968276 | 12.968276 | 11.771312 | 11.771312 | 9.928192 | 9.928192 | -0.45 | 15,055,773.860327 | 21.107995 | 6.792133 | 2.675987 | 187.375605 | 14.580253 | 5.783245 | 5.787111 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 27.694949 | 79.950272 | 30.092446 | 18.814815 | 19.37479 | 5.783245 | 0 | 0 | 52.255323 | 103.477387 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35.491698 | 14.268263 | 52.255323 | 85.482343 | 0 | 0 | 0 | 0 | 55.76 | 5.787111 | 9.901065 | 0 | 28.95582 | 41.290681 | 51.552633 | 12.841643 | 0 | 0 | 27.694949 | 9.473726 | 13.191428 | 0 | 13.999148 | 10.281906 | -0.02212 | 3.448732 | 0 | 9.39188 | 10.125693 | 0 | 0.962963 | 31 | 1 | 4 | 4 | 2 | 6 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 4 | 2 | 6 | 6 | 4.9728 | 118.1148 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 |
3,572 | 12.784742 | 12.784742 | 0.005189 | -0.142803 | 0.026559 | 1,045.716 | 928.788 | 1,044.887362 | 428 | 0 | 0.305873 | -0.461987 | 0.461987 | 0.305873 | 0.5 | 0.881579 | 1.302632 | 16.546622 | 9.673926 | 2.367609 | -2.395169 | 2.436863 | -2.34461 | 5.697479 | -0.150731 | 3.343588 | 1.726945 | 1,979.136073 | 55.869329 | 51.445608 | 51.445608 | 36.465602 | 31.325395 | 31.325395 | 24.630976 | 24.630976 | 15.849416 | 15.849416 | 11.287021 | 11.287021 | -3.92 | 5,911,359,318,984,715 | 68.18872 | 41.172286 | 32.731679 | 469.60298 | 9.473726 | 12.207933 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 314.145051 | 89.704815 | 25.180371 | 0 | 19.0628 | 11.938611 | 0 | 0 | 16.747887 | 294.338249 | 0 | 130.152033 | 0 | 0 | 0 | 0 | 0 | 0 | 24.146543 | 19.0628 | 16.747887 | 282.130317 | 130.152033 | 0 | 0 | 0 | 52.6 | 0 | 9.589074 | 0 | 34.976524 | 18.759549 | 44.945751 | 180.269807 | 0 | 0 | 174.225148 | 9.473726 | 12.031304 | 0 | 25.556432 | 0 | 8.642397 | 0.22431 | 0 | 69.897273 | 26.648285 | 0 | 0.666667 | 76 | 0 | 4 | 2 | 0 | 2 | 0 | 0 | 0 | 4 | 0 | 4 | 40 | 0 | 0 | 0 | 2 | 22.4677 | 332.472 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 0 | CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C |
3,573 | 11.684768 | 11.684768 | 0.060463 | -0.164238 | 0.36392 | 232.323 | 212.163 | 232.14633 | 92 | 0 | 0.333643 | -0.457705 | 0.457705 | 0.333643 | 1.470588 | 2.235294 | 3 | 16.551082 | 9.564004 | 2.537455 | -2.486432 | 2.554394 | -2.45454 | 5.905335 | -0.144285 | 2.539408 | 2.004767 | 420.637757 | 12.206742 | 10.661432 | 10.661432 | 8.027493 | 6.592475 | 6.592475 | 6.158848 | 6.158848 | 5.127615 | 5.127615 | 4.153031 | 4.153031 | -1.05 | 9,550.714224 | 11.064051 | 3.471303 | 1.424678 | 102.726808 | 4.736863 | 6.103966 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 25.151798 | 38.022014 | 17.408917 | 0 | 9.5314 | 5.969305 | 0 | 0 | 17.250803 | 45.634727 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 12.073272 | 9.5314 | 17.250803 | 39.530761 | 23.801165 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 17.991178 | 16.906001 | 6.420822 | 24.835569 | 0 | 0 | 26.50243 | 4.736863 | 5.60331 | 0 | 11.684768 | 0 | 2.441318 | 0.516526 | 0 | 7.03891 | 8.465168 | 0 | 0.666667 | 17 | 0 | 2 | 2 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 2 | 3 | 3.2406 | 66.332 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CCCC2(C1C3C(CC2)C(=C)C(=O)O3)C |
3,574 | 14.597706 | 14.597706 | 0.085022 | -1.083296 | 0.27606 | 554.68 | 512.344 | 554.287968 | 218 | 0 | 0.331171 | -0.477873 | 0.477873 | 0.331171 | 1.05 | 1.7 | 2.275 | 16.549459 | 9.40427 | 2.71196 | -2.619707 | 2.700448 | -2.661353 | 5.973335 | -0.193954 | 3.126593 | 1.885587 | 1,219.139828 | 29.731322 | 24.613988 | 24.613988 | 18.644496 | 14.350732 | 14.350732 | 12.816788 | 12.816788 | 10.487614 | 10.487614 | 8.599617 | 8.599617 | -3.03 | 350,170,400.221636 | 29.940706 | 10.749271 | 4.668755 | 235.789258 | 14.580253 | 6.103966 | 17.670456 | 0 | 0 | 17.907916 | 19.178149 | 4.794537 | 0 | 0 | 38.496356 | 80.769416 | 36.671381 | 0 | 38.552939 | 29.474406 | 0 | 0 | 40.419511 | 92.778201 | 0 | 34.947374 | 0 | 0 | 0 | 0 | 0 | 0 | 46.788866 | 33.446412 | 40.419511 | 80.570269 | 34.947374 | 0 | 0 | 0 | 124.04 | 52.781642 | 29.079213 | 0 | 41.314134 | 31.256391 | 5.573105 | 13.847474 | 12.999757 | 39.846989 | 0 | 9.473726 | 11.504058 | 0 | 64.372622 | 10.338671 | 0.164581 | -3.956916 | 0 | 6.021534 | 12.222116 | 0 | 0.65625 | 40 | 1 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 8 | 6 | 3 | 0 | 3 | 4 | 5.01 | 146.7778 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C2C(C=CC1=O)C3CCC4C(=C(CCC=C(C)C)C(=O)O)C(CC4(C3(C(=O)C2OC(=O)C)C)C)OC(=O)C |
3,575 | 12.776051 | 12.776051 | 0 | -1.024089 | 0.063677 | 852.854 | 796.406 | 852.354923 | 316 | 0 | 2 | -0.657001 | 2 | 0.657001 | 0.7 | 1.233333 | 1.85 | null | null | null | null | null | null | null | null | 3.84986 | 0.000008 | 2,488.782642 | 42.965162 | 35.760471 | 36.864655 | 28.106702 | 20.342231 | 20.342231 | 15.841998 | 15.841998 | 11.130599 | 11.130599 | 7.716933 | 7.716933 | -5.350519 | 5,104,300,234,872.336 | 47.328886 | 21.253341 | 11.471686 | 363.092947 | 25.287539 | 6.286161 | 0 | 0 | 0 | 29.007289 | 14.383612 | 9.967957 | 0 | 22.066803 | 82.994701 | 122.115498 | 23.978199 | 28.879678 | 46.771872 | 68.660012 | 0 | 19.935914 | 0 | 118.778343 | 0 | 110.821296 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 49.616277 | 33.078574 | 6.923737 | 149.153873 | 65.791778 | 0 | 50.435241 | 0 | 165.88 | 18.042577 | 29.703194 | 0 | 48.315416 | 80.679979 | 47.956399 | 16.719314 | 18.208754 | 32.903946 | 52.501945 | 19.935914 | 0 | 0 | 56.025908 | 31.038536 | 13.34615 | -1.978394 | 7.134012 | 13.406162 | 18.36096 | 0 | 0.367347 | 60 | 3 | 10 | 0 | 2 | 2 | 0 | 3 | 3 | 6 | 3 | 11 | 18 | 0 | 0 | 0 | 5 | 10.63812 | 237.6119 | 2 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] |
3,576 | 11.87045 | 11.87045 | 0.083318 | -1.000209 | 0.077784 | 799.025 | 740.561 | 798.435636 | 310 | 0 | 0.30318 | -0.514877 | 0.514877 | 0.30318 | 0.728814 | 1.338983 | 1.966102 | 16.36841 | 9.939842 | 2.297227 | -2.134572 | 2.374983 | -2.196309 | 6.251695 | -0.137496 | 3.84986 | 1.576838 | 2,440.813669 | 42.965162 | 35.498669 | 35.498669 | 28.106702 | 20.417514 | 20.417514 | 15.923312 | 15.923312 | 11.219532 | 11.219532 | 7.806254 | 7.806254 | -5.87 | 5,104,300,234,872.336 | 44.237117 | 19.720765 | 10.801196 | 346.950344 | 25.410088 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 14.977214 | 0 | 0 | 47.60233 | 151.992683 | 40.249557 | 46.59222 | 30.015184 | 47.301726 | 0 | 4.983979 | 14.977214 | 118.778343 | 0 | 132.295331 | 0 | 0 | 10.698253 | 0 | 0 | 0 | 60.58772 | 9.589074 | 6.923737 | 116.877542 | 125.44739 | 0 | 18.22806 | 0 | 167.93 | 18.042577 | 30.015184 | 0 | 25.683286 | 63.78713 | 70.489836 | 16.719314 | 18.22806 | 32.923252 | 57.485923 | 14.977214 | 0 | 0 | 41.93462 | 43.239211 | 12.818992 | -1.940076 | 0 | 21.285167 | 18.495419 | 0 | 0.367347 | 59 | 5 | 10 | 0 | 4 | 4 | 0 | 1 | 1 | 7 | 5 | 10 | 17 | 0 | 0 | 0 | 5 | 9.29122 | 239.8029 | 2 | 2 | 2 | 0 | 0 | 1 | 1 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 3 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C |
3,577 | 11.524015 | 11.524015 | 0 | -0.885551 | 0.254862 | 618.515 | 584.243 | 618.195137 | 226 | 0 | 0.303177 | -0.657459 | 0.657459 | 0.303177 | 0.581395 | 1.023256 | 1.511628 | null | null | null | null | null | null | null | null | 3.591101 | 0.000004 | 2,119.777236 | 30.2918 | 25.14586 | 26.250045 | 20.014478 | 14.099982 | 14.099982 | 10.755772 | 10.755772 | 8.232915 | 8.232915 | 5.826196 | 5.826196 | -4.200519 | 2,111,073,571.547004 | 31.728958 | 12.57578 | 6.00747 | 259.371968 | 30.148969 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 44.172218 | 69.83683 | 64.821366 | 29.910321 | 0 | 36.870807 | 48.394731 | 0 | 19.935914 | 0 | 67.22571 | 0 | 87.990227 | 0 | 0 | 51.76972 | 0 | 0 | 0 | 22.151665 | 39.499396 | 27.694949 | 82.845539 | 0 | 0 | 36.456121 | 0 | 131 | 11.938611 | 19.802129 | 0 | 29.910321 | 23.884698 | 76.947172 | 0 | 0 | 64.998787 | 12.999757 | 19.935914 | 0 | 0 | 42.927318 | 23.90913 | 8.506981 | -1.770881 | 0 | 12.445854 | 11.981599 | 0 | 0.294118 | 43 | 2 | 8 | 0 | 1 | 1 | 0 | 4 | 4 | 2 | 2 | 9 | 6 | 0 | 0 | 0 | 5 | 0.01038 | 162.2056 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=C1C(=C2C=C3C(=CC)C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)CCC(=O)O)[N-]4)CCC(=O)O)C)C)C.[Fe] |
3,578 | 11.54835 | 11.54835 | 0.007267 | -0.854204 | 0.18555 | 566.702 | 528.398 | 566.289306 | 218 | 0 | 0.303179 | -0.481222 | 0.481222 | 0.303179 | 0.571429 | 1.02381 | 1.52381 | 16.368154 | 10.023428 | 2.1605 | -2.014149 | 2.217923 | -2.236349 | 5.694719 | -0.137511 | 3.591101 | 1.93817 | 2,112.925183 | 30.2918 | 25.003453 | 25.003453 | 20.014478 | 14.311127 | 14.311127 | 11.036036 | 11.036036 | 8.54708 | 8.54708 | 6.145193 | 6.145193 | -4.72 | 2,111,073,571.547004 | 28.795928 | 11.276946 | 5.201179 | 242.776348 | 30.148969 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.15204 | 122.506156 | 57.013861 | 0 | 19.802129 | 48.394731 | 0 | 19.935914 | 0 | 67.22571 | 0 | 87.990227 | 0 | 0 | 31.833806 | 0 | 0 | 0 | 42.087579 | 22.430718 | 27.694949 | 82.845539 | 0 | 0 | 36.456121 | 0 | 137.76 | 11.938611 | 19.802129 | 0 | 12.841643 | 12.841643 | 87.990227 | 0 | 0 | 33.770969 | 64.163489 | 0 | 0 | 0 | 37.449989 | 24.860841 | 9.79249 | -1.708188 | 0 | 13.2976 | 12.307268 | 0 | 0.294118 | 42 | 6 | 8 | 0 | 1 | 1 | 0 | 4 | 4 | 2 | 6 | 8 | 6 | 0 | 0 | 0 | 5 | 1.49648 | 166.3284 | 2 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=C1C(=C2C=C3C(=CC)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C |
3,579 | 13.867324 | 13.867324 | 0 | -1.705306 | 0.220444 | 712.493 | 680.237 | 712.146781 | 256 | 0 | 2 | -0.657373 | 2 | 0.657373 | 0.612245 | 1 | 1.408163 | null | null | null | null | null | null | null | null | 3.582337 | 0.000005 | 2,116.501205 | 35.2918 | 26.932794 | 28.036978 | 22.43814 | 15.045855 | 15.045855 | 12.564563 | 12.564563 | 9.135021 | 9.135021 | 6.319606 | 6.319606 | -5.140519 | 19,314,770,357.40825 | 36.691237 | 13.401116 | 6.763071 | 289.035233 | 30.394067 | 11.387856 | 11.56649 | 0 | 0 | 40.945899 | 28.767223 | 9.967957 | 0 | 22.066803 | 34.38654 | 52.669326 | 12.841643 | 35.05948 | 66.262011 | 57.510514 | 0 | 19.935914 | 0 | 77.049859 | 0 | 69.294986 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 65.837778 | 59.918451 | 13.847474 | 94.149353 | 24.265468 | 0 | 22.066803 | 0 | 237.32 | 59.115335 | 49.193333 | 0 | 71.044377 | 38.803908 | 0 | 32.046576 | 19.913841 | 0 | 9.967957 | 9.967957 | 0 | 0 | 93.080264 | 38.384426 | -0.242918 | -5.988819 | 5.662951 | -1.620311 | 6.224407 | 0 | 0.352941 | 49 | 4 | 14 | 0 | 2 | 2 | 0 | 3 | 3 | 8 | 4 | 15 | 10 | 0 | 0 | 0 | 5 | 3.45234 | 168.1982 | 4 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 4 | 4 | 6 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O.[Fe+2] |
3,580 | 13.882528 | 13.882528 | 0.031794 | -1.685244 | 0.179614 | 658.664 | 624.392 | 658.227493 | 250 | 0 | 0.304272 | -0.481222 | 0.481222 | 0.304272 | 0.604167 | 1 | 1.416667 | 16.374655 | 9.77841 | 2.472995 | -2.199685 | 2.389433 | -2.323898 | 6.086733 | -0.138591 | 3.582337 | 1.972954 | 2,109.458622 | 35.2918 | 26.684813 | 26.684813 | 22.43814 | 15.151427 | 15.151427 | 12.704695 | 12.704695 | 9.293816 | 9.293816 | 6.479394 | 6.479394 | -5.66 | 19,314,770,357.40825 | 33.696108 | 12.172987 | 5.960927 | 272.439613 | 30.394067 | 11.387856 | 11.56649 | 0 | 0 | 23.877221 | 28.767223 | 9.967957 | 0 | 0 | 0 | 87.055866 | 34.908446 | 35.05948 | 49.193333 | 57.510514 | 0 | 19.935914 | 0 | 77.049859 | 0 | 69.294986 | 0 | 0 | 0 | 0 | 0 | 0 | 75.805735 | 42.849773 | 13.847474 | 94.149353 | 24.265468 | 0 | 22.066803 | 0 | 240.7 | 59.115335 | 49.193333 | 0 | 48.458998 | 44.320609 | 0 | 32.046576 | 19.913841 | 0 | 19.935914 | 0 | 0 | 0 | 90.297803 | 38.438109 | 0.805122 | -5.8729 | 5.925989 | -1.435532 | 6.341408 | 0 | 0.352941 | 48 | 6 | 14 | 0 | 2 | 2 | 0 | 3 | 3 | 8 | 6 | 14 | 10 | 0 | 0 | 0 | 5 | 4.19664 | 170.2596 | 4 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 4 | 4 | 6 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1N2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O |
3,581 | 13.851294 | 13.851294 | 0.023221 | -1.023424 | 0.404801 | 526.722 | 480.354 | 526.351906 | 210 | 0 | 0.33052 | -0.477889 | 0.477889 | 0.33052 | 1.052632 | 1.631579 | 2.131579 | 16.365829 | 9.762301 | 2.420841 | -2.394014 | 2.34618 | -2.612596 | 5.928028 | -0.140601 | 3.16346 | 2.432436 | 1,202.543766 | 29.162408 | 24.839888 | 24.839888 | 17.443519 | 13.152136 | 13.152136 | 12.260415 | 12.260415 | 7.499244 | 7.499244 | 5.134045 | 5.134045 | -3.13 | 75,700,155.610598 | 31.089919 | 11.723499 | 6.463512 | 227.009681 | 25.207114 | 6.041841 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 72.741282 | 36.934124 | 42.183207 | 12.083682 | 19.490139 | 28.68659 | 0 | 20.100587 | 18.380568 | 78.930411 | 14.095344 | 47.674888 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 64.578068 | 26.846274 | 11.332897 | 60.953349 | 42.111436 | 0 | 10.902925 | 0 | 103.67 | 34.924809 | 19.490139 | 0 | 23.30537 | 0 | 16.466376 | 6.923737 | 25.071274 | 67.646567 | 33.530255 | 0 | 2.061678 | 0 | 40.700016 | 16.710315 | 1.107329 | -1.586206 | 6.226645 | 3.665952 | 15.200856 | 5.413415 | 0.566667 | 38 | 3 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 8 | 10 | 0 | 0 | 0 | 2 | 4.0887 | 152.9672 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CN(C2=CC=CC=C21)C)NC |
3,582 | 13.795817 | 13.795817 | 0.022748 | -1.024493 | 0.358317 | 512.695 | 468.343 | 512.336256 | 204 | 0 | 0.33052 | -0.477889 | 0.477889 | 0.33052 | 1.054054 | 1.648649 | 2.162162 | 16.365827 | 9.762367 | 2.41914 | -2.393909 | 2.335945 | -2.612543 | 5.926679 | -0.140601 | 3.239564 | 2.398013 | 1,156.108372 | 28.292164 | 23.892675 | 23.892675 | 17.032836 | 12.761792 | 12.761792 | 11.83752 | 11.83752 | 7.191531 | 7.191531 | 4.883506 | 4.883506 | -3.13 | 53,918,866.010992 | 30.096134 | 11.504556 | 6.604087 | 220.434768 | 25.623993 | 6.041841 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 72.741282 | 36.934124 | 35.135535 | 12.083682 | 19.490139 | 28.68659 | 0 | 20.517465 | 11.332897 | 78.930411 | 14.095344 | 47.674888 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 64.994947 | 19.798602 | 11.332897 | 60.953349 | 42.111436 | 0 | 10.902925 | 0 | 114.53 | 34.924809 | 19.490139 | 0 | 23.30537 | 0 | 16.466376 | 6.923737 | 25.071274 | 78.928472 | 15.617556 | 0 | 0 | 0 | 43.827885 | 16.615636 | 0.983463 | -1.596728 | 6.088023 | 3.537479 | 15.137388 | 3.406853 | 0.551724 | 37 | 4 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 4 | 8 | 10 | 0 | 0 | 0 | 2 | 4.0783 | 148.3469 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)NC |
3,583 | 11.010061 | 11.010061 | 0.522305 | -1.253193 | 0.7531 | 414.546 | 380.274 | 414.25076 | 162 | 0 | 0.243411 | -0.35745 | 0.35745 | 0.243411 | 0.633333 | 0.966667 | 1.266667 | 16.632311 | 9.960297 | 2.428786 | -2.424265 | 2.328491 | -2.572532 | 5.638847 | -0.912136 | 2.662185 | 1.526387 | 818.926877 | 21.62311 | 18.466794 | 18.466794 | 14.005097 | 10.586419 | 10.586419 | 10.05529 | 10.05529 | 6.364895 | 6.364895 | 4.528435 | 4.528435 | -1.8 | 3,845,473.065573 | 21.432742 | 7.409076 | 4.300526 | 178.611309 | 28.652842 | 26.179026 | 0 | 11.574222 | 0 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 11.126903 | 11.126903 | 41.404452 | 28.652842 | 0 | 0 | 0 | 0 | 11.574222 | 67.583477 | 59.65784 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 86.762594 | 21.047948 | 0 | 11.126903 | 48.530937 | 0 | 11.126903 | 0 | 58.92 | 11.574222 | 10.213055 | 0 | 0 | 26.303277 | 44.30938 | 0 | 0 | 48.530937 | 28.190688 | 9.473726 | 12.925386 | 0 | 0 | 22.020122 | 3.647796 | -2.506386 | 15.771606 | 0 | 3.89001 | 8.418132 | 0.5 | 30 | 2 | 6 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 2 | 6 | 3 | 0 | 2 | 2 | 4 | 1.857 | 115.2604 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C |
3,584 | 10.357191 | 10.357191 | 0.138415 | -0.762815 | 0.280148 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.125 | 1.875 | 2.625 | 16.595241 | 10.123269 | 2.344505 | -1.992928 | 2.268029 | -2.003797 | 5.660609 | -0.136605 | 3.300324 | 2.036874 | 425.354786 | 17.62311 | 14.771037 | 14.771037 | 11.630229 | 9.167484 | 9.167484 | 6.28736 | 6.28736 | 3.959765 | 3.959765 | 2.416804 | 2.416804 | -1.39 | 287,814.685063 | 20.654228 | 12.963462 | 11.192921 | 145.462046 | 14.949918 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 56.221501 | 38.52493 | 6.420822 | 12.207933 | 19.744455 | 5.969305 | 0 | 0 | 0 | 83.023031 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 34.494259 | 9.5314 | 0 | 64.711132 | 36.456121 | 0 | 0 | 0 | 70.06 | 12.073272 | 9.901065 | 0 | 18.628754 | 12.841643 | 19.262465 | 19.262465 | 6.07602 | 18.22806 | 19.075777 | 9.84339 | 5.552312 | 0 | 10.357191 | 18.372315 | 0 | -0.762815 | 0 | 19.936978 | 2.210686 | 0 | 0.65 | 24 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 4 | 14 | 0 | 1 | 1 | 1 | 4.3987 | 96.9506 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O |
3,585 | 10.351415 | 10.351415 | 0.068437 | -0.74888 | 0.280148 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.083333 | 1.833333 | 2.583333 | 16.606923 | 10.102658 | 2.415734 | -1.987396 | 2.290829 | -2.128741 | 5.66061 | -0.136604 | 3.322114 | 2.040966 | 425.354786 | 17.62311 | 14.771037 | 14.771037 | 11.647066 | 9.167484 | 9.167484 | 6.253857 | 6.253857 | 4.00128 | 4.00128 | 2.498245 | 2.498245 | -1.39 | 299,518.460041 | 20.654228 | 12.963462 | 10.396816 | 145.462046 | 14.949918 | 12.207933 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 56.221501 | 38.52493 | 6.420822 | 6.103966 | 19.744455 | 5.969305 | 0 | 0 | 0 | 83.023031 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 34.494259 | 9.5314 | 0 | 64.711132 | 36.456121 | 0 | 0 | 0 | 70.06 | 12.073272 | 9.901065 | 0 | 18.628754 | 6.420822 | 25.683286 | 19.262465 | 6.07602 | 18.22806 | 19.075777 | 9.84339 | 5.512914 | 0 | 10.351415 | 18.526506 | 0 | -0.74888 | 0 | 19.819831 | 2.204882 | 0 | 0.65 | 24 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 4 | 14 | 0 | 1 | 1 | 1 | 4.3987 | 96.9506 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O |
3,586 | 12.692609 | 12.692609 | 0.117567 | -0.956996 | 0.174471 | 505.571 | 474.323 | 505.221286 | 194 | 0 | 0.339222 | -0.461184 | 0.461184 | 0.339222 | 0.648649 | 1.054054 | 1.378378 | 16.561088 | 9.841805 | 2.358107 | -2.320406 | 2.289105 | -2.394389 | 5.896895 | -0.041092 | 2.962939 | 1.790516 | 991.725896 | 26.348878 | 20.876188 | 20.876188 | 18.027606 | 12.243335 | 12.243335 | 8.764159 | 8.764159 | 5.780726 | 5.780726 | 3.624719 | 3.624719 | -4.14 | 202,855,033.672521 | 27.447598 | 14.426783 | 8.786414 | 215.773985 | 14.210589 | 19.820646 | 0 | 0 | 0 | 17.907916 | 14.951936 | 14.383612 | 0 | 0 | 32.607024 | 42.819024 | 37.181061 | 22.105345 | 28.5942 | 17.907916 | 0 | 14.951936 | 5.41499 | 39.027845 | 19.820646 | 90.269618 | 0 | 0 | 0 | 0 | 0 | 0 | 52.680497 | 14.210589 | 5.41499 | 70.101811 | 73.579264 | 0 | 0 | 0 | 117.57 | 23.322906 | 14.383612 | 0 | 19.820646 | 23.111176 | 25.683286 | 18.590531 | 54.988733 | 0 | 21.875673 | 14.210589 | 16.921238 | 0 | 49.943112 | 0 | -0.076184 | -1.699431 | 9.717438 | 13.1911 | 1.752726 | 0 | 0.357143 | 37 | 0 | 9 | 0 | 0 | 0 | 0 | 3 | 3 | 9 | 0 | 9 | 14 | 0 | 0 | 0 | 3 | 4.6992 | 134.7505 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCCC(COC(=O)C1=CN=CC=C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3 |
3,587 | 6.572245 | 6.572245 | 0.205031 | -1.481636 | 0.402356 | 373.321 | 368.281 | 369.821094 | 94 | 0 | 0.166723 | -0.11807 | 0.166723 | 0.11807 | 0.882353 | 1.411765 | 2 | 35.540386 | 9.840458 | 2.827061 | -2.340652 | 2.777235 | -2.453973 | 6.655249 | 0.419846 | 2.732651 | 2.317184 | 467.274872 | 12.800965 | 8.032503 | 13.324005 | 7.703248 | 4.846128 | 7.550351 | 4.506784 | 8.286387 | 3.896353 | 8.605798 | 3.081312 | 6.596538 | 1.51 | 7,629.560337 | 13.491101 | 3.580607 | 1.150417 | 133.749894 | 0 | 9.748345 | 4.333354 | 0 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 58.5558 | 0 | 11.835812 | 15.441661 | 0 | 81.206579 | 0 | 0 | 11.835812 | 19.458787 | 0 | 22.216613 | 0 | 0 | 0 | 0 | 0 | 81.206579 | 19.458787 | 0 | 11.835812 | 0 | 22.216613 | 0 | 0 | 0 | 0 | 14.081699 | 0 | 0 | 27.277473 | 0 | 0 | 0 | 0 | 12.15204 | 0 | 81.206579 | -1.481636 | 44.452353 | -2.446042 | 0.11338 | 0 | -0.469907 | 0 | 3.692963 | 0 | 0 | 0.6 | 17 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 1 | 0 | 1 | 3 | 5.2415 | 76.098 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl |
3,588 | 9.289717 | 9.289717 | 0.266065 | -0.518958 | 0.625567 | 145.246 | 126.094 | 145.146664 | 62 | 0 | 0.059133 | -0.390472 | 0.390472 | 0.059133 | 1.5 | 2 | 2.3 | 16.280967 | 10.000112 | 2.107705 | -2.16418 | 2.1166 | -2.2034 | 4.654956 | 0.067832 | 1.59291 | 3.205455 | 83.748606 | 8.198671 | 7.223234 | 7.223234 | 4.416502 | 3.896092 | 3.896092 | 3.681947 | 3.681947 | 1.448046 | 1.448046 | 0.856648 | 0.856648 | -0.08 | 81.238399 | 9.92 | 3.937882 | 7.92 | 63.42797 | 10.840195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.033676 | 6.041841 | 5.601051 | 5.106527 | 0 | 0 | 0 | 5.733667 | 51.676568 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 16.749419 | 0 | 0 | 40.033676 | 0 | 0 | 0 | 0 | 46.25 | 5.601051 | 5.106527 | 0 | 6.041841 | 0 | 19.262465 | 0 | 0 | 20.771212 | 0 | 5.733667 | 0 | 0 | 0 | 9.289717 | 5.021164 | 0 | 0.266065 | 2.86081 | 5.645577 | 0 | 1 | 10 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 1.2748 | 43.7982 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCCC(C)(C)O)N |
3,589 | 13.395795 | 13.395795 | 0.141118 | -0.971529 | 0.372796 | 574.671 | 532.335 | 574.289031 | 226 | 0 | 0.404704 | -0.438727 | 0.438727 | 0.404704 | 0.95122 | 1.634146 | 2.195122 | 16.578336 | 9.835863 | 2.359878 | -2.336147 | 2.295335 | -2.406306 | 6.215906 | -0.120374 | 2.912097 | 2.656802 | 1,150.60414 | 30.852642 | 24.964245 | 24.964245 | 19.373049 | 13.318065 | 13.318065 | 10.249255 | 10.249255 | 7.273721 | 7.273721 | 5.210954 | 5.210954 | -3.38 | 412,345,161.773859 | 33.824465 | 15.574094 | 8.800696 | 240.966462 | 34.734771 | 6.103966 | 11.887211 | 5.783245 | 5.90718 | 6.09324 | 14.383612 | 4.794537 | 0 | 0 | 38.151555 | 37.835327 | 51.579325 | 24.008938 | 42.862464 | 23.56691 | 0 | 5.316789 | 17.56948 | 64.635602 | 28.43919 | 58.872474 | 0 | 0 | 11.050456 | 4.794537 | 0 | 0 | 82.525932 | 38.067926 | 11.835812 | 34.11577 | 58.872474 | 0 | 0 | 0 | 152.48 | 54.086742 | 19.178149 | 0 | 28.67906 | 11.993926 | 6.07602 | 26.371635 | 40.21911 | 19.923495 | 5.316789 | 29.417982 | 28.406224 | 0 | 50.632133 | 2.543319 | 6.294322 | -2.041067 | 0 | 5.110323 | 7.169985 | 6.051428 | 0.533333 | 41 | 3 | 11 | 1 | 1 | 2 | 0 | 0 | 0 | 9 | 2 | 11 | 5 | 0 | 0 | 0 | 2 | 2.7133 | 151.5661 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC |
3,590 | 11.68212 | 11.68212 | 0.244922 | -0.438579 | 0.4513 | 369.417 | 346.233 | 369.157623 | 142 | 0 | 0.307657 | -0.480981 | 0.480981 | 0.307657 | 1.222222 | 2.037037 | 2.777778 | 16.587407 | 9.530671 | 2.646323 | -2.562016 | 2.622778 | -2.646981 | 5.725303 | -0.151756 | 2.95227 | 1.713087 | 877.568097 | 18.921921 | 15.728578 | 15.728578 | 12.913558 | 9.487845 | 9.487845 | 8.08622 | 8.08622 | 6.670833 | 6.670833 | 5.737369 | 5.737369 | -2.34 | 1,877,109.158567 | 16.806225 | 5.58014 | 2.161613 | 157.616121 | 19.110499 | 6.103966 | 17.60299 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.142387 | 44.13991 | 36.785663 | 0 | 23.799663 | 11.938611 | 0 | 4.89991 | 5.917906 | 50.353882 | 13.592428 | 35.411677 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 48.680722 | 26.161749 | 5.917906 | 31.395199 | 24.284774 | 0 | 0 | 0 | 65.07 | 6.103966 | 9.589074 | 0 | 29.375473 | 17.540864 | 24.949851 | 19.410926 | 0 | 12.142387 | 24.089969 | 14.210589 | 17.492479 | 0 | 25.693143 | 0 | 2.153392 | 0.711937 | 4.275364 | 5.308982 | 3.773954 | 2.174082 | 0.52381 | 27 | 0 | 6 | 2 | 2 | 4 | 1 | 0 | 1 | 6 | 0 | 6 | 2 | 0 | 1 | 1 | 5 | 1.9886 | 96.768 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C |
3,591 | 12.20059 | 12.20059 | 0.024905 | -0.612957 | 0.78854 | 302.282 | 288.17 | 302.079038 | 114 | 0 | 0.173909 | -0.507679 | 0.507679 | 0.173909 | 1.136364 | 1.909091 | 2.590909 | 16.494145 | 9.950414 | 2.306694 | -2.259402 | 2.420856 | -2.200179 | 6.022894 | 0.084414 | 2.45355 | 1.983603 | 752.541518 | 15.853007 | 11.737594 | 11.737594 | 10.490402 | 6.620355 | 6.620355 | 5.003112 | 5.003112 | 3.559669 | 3.559669 | 2.518378 | 2.518378 | -2.89 | 96,144.827221 | 14.064397 | 5.142069 | 2.28227 | 125.713748 | 24.793308 | 28.915953 | 17.282269 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 17.696186 | 12.132734 | 13.530619 | 29.587845 | 5.783245 | 0 | 0 | 0 | 12.524788 | 7.109798 | 41.458738 | 0 | 28.747559 | 9.473726 | 0 | 28.747559 | 0 | 28.212625 | 0 | 0 | 28.446228 | 30.331835 | 0 | 0 | 0 | 96.22 | 6.103966 | 20.114119 | 0 | 40.765565 | 11.312963 | 6.066367 | 19.242532 | 12.132734 | 0 | 0 | 9.473726 | 10.658062 | 0 | 12.20059 | 29.10212 | 0.659182 | -0.408705 | 7.101842 | -0.588052 | 0 | 1.441628 | 0.1875 | 22 | 3 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 3 | 6 | 2 | 0 | 0 | 0 | 3 | 2.5185 | 76.7469 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O |
3,592 | 12.892603 | 12.892603 | 0.045719 | -1.771235 | 0.184717 | 610.565 | 576.293 | 610.18977 | 236 | 0 | 0.228728 | -0.506907 | 0.506907 | 0.228728 | 0.837209 | 1.534884 | 2.232558 | 16.730602 | 9.949221 | 2.472153 | -2.420299 | 2.432403 | -2.612607 | 6.02332 | -0.318254 | 2.970967 | 1.303997 | 1,319.303868 | 31.162043 | 23.087265 | 23.087265 | 20.387157 | 13.505219 | 13.505219 | 10.627871 | 10.627871 | 7.702311 | 7.702311 | 5.202473 | 5.202473 | -3.25 | 2,630,332,649.490788 | 31.183469 | 12.39376 | 6.083571 | 244.506741 | 69.273397 | 71.643718 | 23.572295 | 6.290027 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 24.619923 | 12.132734 | 26.241468 | 74.067934 | 5.783245 | 0 | 0 | 0 | 80.86031 | 13.71668 | 41.458738 | 0 | 28.747559 | 14.210589 | 0 | 28.747559 | 0 | 121.763928 | 14.210589 | 0 | 35.369965 | 30.331835 | 0 | 0 | 0 | 234.29 | 85.65539 | 45.646756 | 0 | 34.98232 | 5.563451 | 6.066367 | 32.232636 | 6.066367 | 0 | 0 | 28.421178 | 33.136892 | 0 | 12.892603 | 82.248829 | 0.37346 | -0.998558 | 6.897093 | -15.908523 | 0.964215 | 1.393991 | 0.535714 | 43 | 8 | 15 | 0 | 3 | 3 | 2 | 0 | 2 | 15 | 8 | 15 | 7 | 0 | 2 | 2 | 5 | -1.1566 | 140.6989 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
3,593 | 13.221446 | 13.221446 | 0.167124 | -1.255467 | 0.737341 | 388.469 | 366.293 | 388.133651 | 144 | 0 | 0.249594 | -0.547832 | 0.547832 | 0.249594 | 1.111111 | 1.740741 | 2.333333 | 32.166906 | 9.938893 | 2.664959 | -2.508417 | 2.53062 | -2.738834 | 8.013145 | -0.312424 | 2.979578 | 1.653553 | 825.503485 | 19.72325 | 15.631821 | 16.448318 | 12.560185 | 8.927808 | 9.807461 | 8.279072 | 10.049957 | 5.631468 | 7.188632 | 4.466715 | 6.134011 | -2.06 | 939,067.7528 | 18.310152 | 5.717745 | 2.496585 | 161.629597 | 19.700884 | 17.457554 | 0 | 11.814359 | 0 | 0 | 14.905863 | 0 | 0 | 11.761885 | 30.331835 | 33.2584 | 4.747022 | 17.674006 | 19.490139 | 29.54555 | 0 | 15.116608 | 0 | 61.604227 | 0 | 35.895287 | 0 | 0 | 10.423316 | 0 | 0 | 11.761885 | 55.450921 | 14.383612 | 0 | 39.300241 | 30.331835 | 0 | 0 | 0 | 92.78 | 34.50471 | 19.490139 | 0 | 17.188232 | 0 | 5.563451 | 16.661795 | 18.747384 | 44.17931 | 5.316789 | 0 | -0.673527 | 1.415143 | 40.685873 | 14.536768 | 0.113503 | -1.752024 | 7.187088 | 0 | 7.32051 | 0 | 0.526316 | 27 | 1 | 7 | 0 | 3 | 3 | 1 | 0 | 1 | 6 | 1 | 8 | 3 | 0 | 3 | 3 | 4 | 0.0764 | 98.1307 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C |
3,594 | 13.233792 | 13.233792 | 0.151499 | -1.005467 | 0.760095 | 389.477 | 366.293 | 389.140927 | 144 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.111111 | 1.740741 | 2.333333 | 32.166906 | 9.938893 | 2.678723 | -2.500244 | 2.532453 | -2.73147 | 8.013151 | -0.17029 | 2.979578 | 1.653553 | 825.503485 | 19.72325 | 15.670786 | 16.487283 | 12.560185 | 8.94729 | 9.826943 | 8.298274 | 10.069159 | 5.642123 | 7.199287 | 4.485679 | 6.157567 | -2.06 | 939,067.7528 | 18.310152 | 5.717745 | 2.496585 | 161.629597 | 14.906347 | 23.499395 | 0 | 11.814359 | 0 | 5.969305 | 14.905863 | 4.794537 | 0 | 11.761885 | 30.331835 | 33.2584 | 4.747022 | 5.66286 | 19.490139 | 29.54555 | 0 | 15.116608 | 0 | 61.604227 | 0 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 60.557449 | 14.383612 | 0 | 39.300241 | 30.331835 | 0 | 0 | 0 | 89.95 | 34.50471 | 19.490139 | 0 | 17.188232 | 0 | 5.563451 | 16.661795 | 4.89991 | 58.026784 | 5.316789 | 0 | -0.611027 | 1.455143 | 40.920016 | 12.576614 | 0.139128 | -1.446399 | 7.374658 | 0 | 7.425202 | 0 | 0.526316 | 27 | 2 | 7 | 0 | 3 | 3 | 1 | 0 | 1 | 5 | 2 | 8 | 3 | 0 | 3 | 3 | 4 | 1.4111 | 100.7595 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)O)C |
3,595 | 12.111969 | 12.111969 | 0.013946 | -0.802132 | 0.525882 | 488.665 | 444.313 | 488.313789 | 196 | 0 | 0.305227 | -0.461585 | 0.461585 | 0.305227 | 0.914286 | 1.571429 | 2.228571 | 16.700067 | 9.339596 | 2.710874 | -2.707497 | 2.738111 | -2.681932 | 5.668558 | -0.262195 | 3.148077 | 1.594726 | 939.456485 | 25.551677 | 22.557005 | 22.557005 | 16.247544 | 13.628166 | 13.628166 | 13.710935 | 13.710935 | 11.615105 | 11.615105 | 10.318156 | 10.318156 | -1.56 | 45,558,604.324126 | 25.104772 | 7.967454 | 3.442742 | 209.696785 | 19.317116 | 6.103966 | 0 | 0 | 6.290027 | 11.938611 | 9.589074 | 0 | 0 | 0 | 41.039508 | 72.523619 | 24.835569 | 18.283953 | 28.906191 | 11.938611 | 0 | 0 | 45.331586 | 111.909871 | 0 | 11.835185 | 0 | 0 | 0 | 0 | 0 | 0 | 35.543097 | 23.799663 | 45.331586 | 93.411912 | 11.835185 | 0 | 0 | 0 | 82.06 | 29.882255 | 14.695602 | 0 | 28.635098 | 23.671624 | 18.414748 | 39.530761 | 6.26208 | 0 | 34.618686 | 14.210589 | 17.381185 | 0 | 24.069732 | 11.987927 | 0.760319 | 0.070681 | 0 | 7.26277 | 14.800719 | 0 | 0.862069 | 35 | 1 | 6 | 4 | 1 | 5 | 0 | 0 | 0 | 6 | 1 | 6 | 2 | 4 | 0 | 4 | 5 | 5.3773 | 130.6638 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1=COC5OC(=O)C)C)O)C)(C)C)C |
3,596 | 10.018815 | 10.018815 | 0.030683 | -0.252193 | 0.550693 | 406.907 | 400.859 | 403.849896 | 112 | 0 | 0.138795 | -0.506033 | 0.506033 | 0.138795 | 0.619048 | 0.952381 | 1.285714 | 35.50224 | 10.024991 | 2.204867 | -2.138208 | 2.440427 | -1.949061 | 6.449214 | 0.463071 | 2.423106 | 2.64145 | 615.577029 | 15.894823 | 10.024021 | 14.559595 | 9.734959 | 5.442914 | 7.710701 | 4.139487 | 6.524217 | 2.833849 | 5.06317 | 1.769873 | 3.195995 | -0.22 | 36,043.700638 | 17.138877 | 6.492315 | 3.262408 | 150.261504 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 69.605639 | 12.132734 | 17.547725 | 30.1358 | 10.213055 | 69.605639 | 0 | 0 | 0 | 6.420822 | 0 | 53.395437 | 0 | 11.499024 | 0 | 0 | 11.499024 | 69.605639 | 10.213055 | 6.420822 | 0 | 11.126903 | 12.132734 | 30.1358 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 59.182548 | 0 | 0 | 12.132734 | 0 | 0 | 0 | 69.605639 | 0 | 35.692816 | 0 | 20.632948 | 0.42537 | -0.504386 | 2.632326 | -0.045741 | 0 | 0 | 0.076923 | 21 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 8 | 2 | 0 | 0 | 0 | 2 | 6.609 | 89.0796 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl |
3,597 | 11.626691 | 11.626691 | 0.16966 | -4.125042 | 0.148055 | 407.576 | 361.208 | 407.316446 | 164 | 0 | 0.267577 | -0.756119 | 0.756119 | 0.267577 | 0.666667 | 1.037037 | 1.444444 | 31.204694 | 10.045229 | 2.124139 | -2.267752 | 2.37777 | -2.372193 | 7.453977 | -0.87 | 2.56594 | 3.311005 | 371.683333 | 20.435029 | 18.548236 | 19.442663 | 12.767767 | 11.172622 | 12.633216 | 8.723786 | 10.134611 | 4.7588 | 5.756404 | 2.936716 | 3.669214 | 0.07 | 395,519.121599 | 27.07 | 16.973335 | 22.223433 | 168.578833 | 18.423937 | 13.151638 | 0 | 0 | 7.822697 | 0 | 4.565048 | 0 | 0 | 0 | 90.394418 | 6.420822 | 0 | 27.749898 | 22.988985 | 7.822697 | 0 | 0 | 0 | 96.81524 | 40.901536 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 45.384567 | 13.612543 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 58.59 | 7.822697 | 9.45846 | 0 | 13.213764 | 11.027787 | 19.262465 | 70.629038 | 0 | 21.143016 | 6.923737 | 9.047494 | 22.101208 | 0 | 11.626691 | 0 | 0 | 0 | 0 | 17.914235 | 3.304541 | 1.85888 | 1 | 27 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 20 | 0 | 0 | 0 | 0 | 5.6755 | 112.7219 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 0 | CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C |
3,598 | 11.737802 | 11.737802 | 0.23216 | -3.875042 | 0.145703 | 408.584 | 361.208 | 408.323722 | 164 | 0 | 0.47189 | -0.328991 | 0.47189 | 0.328991 | 0.666667 | 1.037037 | 1.444444 | 31.204694 | 10.045229 | 2.214151 | -2.235148 | 2.426878 | -2.369397 | 7.469295 | -0.869965 | 2.56594 | 3.311005 | 371.683333 | 20.435029 | 18.587201 | 19.481628 | 12.767767 | 11.190048 | 12.685493 | 8.745128 | 10.198637 | 4.768861 | 5.786587 | 2.94383 | 3.690557 | 0.07 | 395,519.121599 | 27.07 | 16.973335 | 22.223433 | 168.578833 | 9.376442 | 13.151638 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 90.394418 | 6.420822 | 0 | 27.749898 | 22.988985 | 7.822697 | 0 | 0 | 0 | 96.81524 | 40.901536 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 50.277979 | 13.612543 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 55.76 | 7.822697 | 9.45846 | 0 | 6.606882 | 17.634669 | 12.841643 | 77.049859 | 0 | 21.143016 | 6.923737 | 9.047494 | 22.462319 | 0 | 9.619303 | 0 | 0 | 0 | 0 | 18.081517 | 3.472311 | 2.170105 | 1 | 27 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 6 | 20 | 0 | 0 | 0 | 0 | 6.3075 | 114.9407 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 0 | CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C |
3,599 | 2.429097 | 2.429097 | 0.431021 | 0.431021 | 0.159659 | 502.746 | 460.41 | 502.333702 | 194 | 0 | 0.141205 | -0.318458 | 0.318458 | 0.141205 | 0.394737 | 0.657895 | 0.947368 | 15.339553 | 9.999932 | 2.401841 | -2.377002 | 2.489084 | -2.438025 | 5.784707 | -0.915205 | 3.446711 | 1.067558 | 1,245.184555 | 26.329852 | 23.529373 | 23.529373 | 18.383777 | 14.401809 | 14.401809 | 12.572784 | 12.572784 | 9.218651 | 9.218651 | 7.414441 | 7.414441 | -3.2 | 657,624,534.190769 | 25.098427 | 9.836877 | 4.30268 | 228.909939 | 8.966062 | 12.083682 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 97.061873 | 47.937092 | 22.253806 | 41.280201 | 8.966062 | 0 | 0 | 0 | 0 | 37.766968 | 41.280201 | 119.315679 | 0 | 22.253806 | 0 | 0 | 0 | 0 | 50.246262 | 0 | 0 | 60.020774 | 97.061873 | 0 | 22.253806 | 0 | 0 | 0 | 0 | 0 | 0 | 12.083682 | 8.966062 | 83.280411 | 0 | 0 | 125.252561 | 0 | 2.038144 | 0 | 0 | 0 | 11.682354 | 0 | 37.005866 | 5.150579 | 2.406669 | 9.716389 | 0.333333 | 38 | 0 | 2 | 2 | 0 | 2 | 4 | 0 | 4 | 0 | 0 | 2 | 9 | 0 | 0 | 0 | 6 | 8.2396 | 159.8608 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46 |
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