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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,700 | 12.514981 | 12.514981 | 0.019504 | -4.001737 | 0.870525 | 365.842 | 349.714 | 365.06009 | 126 | 0 | 0.269346 | -0.281911 | 0.281911 | 0.269346 | 1.291667 | 2 | 2.708333 | 35.495694 | 10.127572 | 2.272679 | -2.251103 | 2.300092 | -2.452983 | 7.888846 | 0.094573 | 2.823522 | 1.888549 | 914.533697 | 17.482763 | 12.86143 | 14.433856 | 11.269876 | 7.276215 | 9.200499 | 5.682998 | 7.620043 | 3.929166 | 5.321623 | 2.772443 | 3.843683 | -2.09 | 246,290.141501 | 16.756808 | 6.08427 | 3.101716 | 144.787721 | 0 | 4.895483 | 0 | 10.023291 | 5.90718 | 0 | 15.229241 | 13.556771 | 0 | 0 | 29.800041 | 43.173479 | 5.563451 | 16.75186 | 13.212334 | 33.218797 | 0 | 5.425791 | 5.138974 | 24.281883 | 5.008913 | 58.614106 | 0 | 0 | 15.573678 | 5.687386 | 0 | 11.60094 | 20.366818 | 16.444113 | 0 | 22.845177 | 47.360053 | 5.022633 | 0 | 0 | 92.5 | 15.930471 | 13.212334 | 0 | 21.523409 | 0 | 17.671659 | 18.199101 | 5.008913 | 31.189205 | 5.425791 | 16.739914 | 23.079966 | 5.844663 | 12.243395 | 6.882309 | 5.056233 | -0.430445 | 11.869849 | 0.818949 | 1.99793 | -4.001737 | 0.1875 | 24 | 3 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 2 | 8 | 3 | 0 | 0 | 0 | 3 | 2.0834 | 92.3784 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
|
3,701 | 6.142037 | 6.142037 | 0.392052 | 0.392052 | 0.838832 | 292.209 | 277.089 | 291.058155 | 98 | 0 | 0.059477 | -0.312948 | 0.312948 | 0.059477 | 1 | 1.736842 | 2.421053 | 35.498261 | 9.929449 | 2.302205 | -2.130206 | 2.440804 | -2.12641 | 6.415213 | 0.564451 | 2.807164 | 2.047586 | 609.44797 | 13.405413 | 10.659188 | 12.171046 | 9.202709 | 6.414546 | 7.170475 | 4.932012 | 5.746413 | 3.912734 | 4.651764 | 2.953333 | 3.259864 | -1.02 | 36,150.664395 | 12.985961 | 5.162909 | 2.268911 | 123.098829 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 53.533715 | 42.291582 | 11.959747 | 10.045267 | 0 | 23.20188 | 0 | 5.316789 | 0 | 18.380568 | 7.047672 | 69.200191 | 0 | 0 | 5.316789 | 0 | 0 | 23.20188 | 7.047672 | 0 | 0 | 35.070923 | 42.464569 | 10.045267 | 0 | 0 | 12.03 | 0 | 0 | 0 | 0 | 22.005014 | 6.420822 | 16.690354 | 0 | 19.180406 | 35.648624 | 23.20188 | 0 | 12.141256 | 0 | 4.628844 | 4.014733 | 0.392052 | 14.969469 | 1.063302 | 0 | 2.012566 | 0.25 | 19 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 3 | 4.7895 | 81.1647 | 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 | 2 | 0 | 1 | 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 |
CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
|
3,702 | 5.883333 | 5.883333 | 0.174971 | 0.174971 | 0.857229 | 231.295 | 214.159 | 231.125929 | 90 | 0 | 0.12304 | -0.490514 | 0.490514 | 0.12304 | 1.411765 | 2.411765 | 3.294118 | 16.534315 | 10.098842 | 2.158151 | -2.236957 | 2.283486 | -2.412164 | 5.631423 | 0.00004 | 2.860897 | 1.635032 | 422.230428 | 11.501789 | 9.816132 | 9.816132 | 8.432653 | 6.168607 | 6.168607 | 4.43835 | 4.43835 | 3.217789 | 3.217789 | 2.305683 | 2.305683 | -1.32 | 18,893.36537 | 10.810198 | 4.899309 | 2.351767 | 101.426627 | 14.790515 | 18.46036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.284774 | 18.05064 | 18.652964 | 6.606882 | 9.473726 | 6.07602 | 0 | 5.316789 | 0 | 12.524788 | 26.303277 | 35.402024 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 32.407243 | 11.157685 | 0 | 11.126903 | 24.275121 | 0 | 6.07602 | 0 | 30.49 | 0 | 0 | 0 | 6.103966 | 6.606882 | 31.866728 | 11.126903 | 0 | 12.132734 | 23.535196 | 9.473726 | 11.499249 | 0 | 0 | 3.306077 | 2.584682 | 1.00155 | 6.218502 | 5.486805 | 3.23647 | 0 | 0.428571 | 17 | 1 | 3 | 1 | 1 | 2 | 1 | 0 | 1 | 3 | 1 | 3 | 3 | 0 | 1 | 1 | 3 | 1.6231 | 67.2847 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 |
C1COC(CN1)COC2=CC=CC3=C2CC=C3
|
3,703 | 12.657347 | 12.657347 | 0.037228 | -4.518272 | 0.4611 | 422.396 | 412.316 | 421.987857 | 144 | 0 | 0.294038 | -0.504967 | 0.504967 | 0.294038 | 0.892857 | 1.5 | 2.142857 | 32.241217 | 10.063964 | 2.308232 | -1.997772 | 2.36203 | -2.118393 | 7.856853 | 0.106479 | 3.101275 | 1.848792 | 1,432.795124 | 20.430357 | 13.610694 | 15.243687 | 12.964364 | 7.541076 | 10.421202 | 5.974619 | 8.817694 | 4.235123 | 5.934429 | 2.911816 | 3.925398 | -3.06 | 1,756,813.444087 | 18.310152 | 5.717745 | 2.787489 | 157.211726 | 10.090506 | 11.405613 | 5.749512 | 5.783245 | 20.236254 | 0 | 13.900037 | 4.992405 | 16.835594 | 0 | 0 | 36.398202 | 10.902925 | 21.041805 | 35.842158 | 48.321495 | 0 | 4.983979 | 4.992405 | 9.790967 | 0 | 47.655582 | 0 | 5.749512 | 0 | 5.687386 | 5.749512 | 0 | 47.52653 | 20.236254 | 0 | 16.051917 | 51.181574 | 0 | 10.902925 | 0 | 174.19 | 41.559977 | 26.736659 | 0 | 33.559376 | 0 | 24.265468 | 12.132734 | 0 | 0 | 9.976383 | 9.1055 | 63.366218 | 0 | 18.571263 | 10.4813 | 0.025514 | -1.159473 | 6.730213 | 0 | 0 | -9.015035 | 0 | 28 | 4 | 10 | 0 | 1 | 1 | 2 | 1 | 3 | 7 | 4 | 12 | 3 | 0 | 0 | 0 | 4 | 1.684 | 96.5622 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 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 |
C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O
|
3,704 | 13.809626 | 13.809626 | 0.071249 | -0.833278 | 0.262823 | 613.803 | 566.427 | 613.362805 | 240 | 0 | 0.23859 | -0.391769 | 0.391769 | 0.23859 | 1 | 1.733333 | 2.466667 | 16.271516 | 9.912729 | 2.369304 | -2.420381 | 2.317458 | -2.614891 | 5.825752 | -0.132101 | 3.317934 | 1.28522 | 1,413.70199 | 31.976116 | 26.601724 | 26.601724 | 21.552665 | 16.010616 | 16.010616 | 13.57909 | 13.57909 | 8.704483 | 8.704483 | 6.56498 | 6.56498 | -3.63 | 9,690,025,118.395958 | 32.754084 | 14.643086 | 8.976638 | 266.218381 | 20.846632 | 6.041841 | 0 | 11.814359 | 0 | 0 | 24.372872 | 0 | 0 | 0 | 60.663671 | 61.933028 | 62.995122 | 18.249774 | 19.802129 | 11.814359 | 0 | 25.417375 | 5.917906 | 76.408973 | 26.179026 | 101.377531 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 86.778937 | 28.975474 | 5.917906 | 55.48768 | 79.123725 | 0 | 0 | 0 | 118.03 | 35.748446 | 19.802129 | 0 | 24.779937 | 32.475912 | 28.798562 | 0 | 6.196844 | 93.698093 | 25.417375 | 0 | 0 | 0 | 35.887265 | 28.505208 | 3.676629 | -0.781383 | 20.626343 | 3.260344 | 8.742259 | 0 | 0.472222 | 45 | 4 | 9 | 1 | 1 | 2 | 2 | 1 | 3 | 7 | 4 | 9 | 11 | 0 | 1 | 1 | 5 | 2.8669 | 174.067 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 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 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
|
3,705 | 11.283148 | 11.283148 | 0.020978 | 0.020978 | 0.473905 | 277.283 | 266.195 | 277.085127 | 102 | 0 | 0.198597 | -0.494076 | 0.494076 | 0.198597 | 0.857143 | 1.47619 | 2.190476 | 16.266472 | 10.085862 | 2.200424 | -1.978888 | 2.433814 | -1.765042 | 6.067657 | 0.460007 | 3.023592 | 2.134871 | 981.692097 | 14.396977 | 10.921478 | 10.921478 | 10.292025 | 6.534488 | 6.534488 | 4.879668 | 4.879668 | 3.706222 | 3.706222 | 2.783686 | 2.783686 | -3.08 | 144,176.975969 | 11.722368 | 4.208824 | 1.573856 | 118.759113 | 15.074484 | 5.687386 | 5.879988 | 0 | 0 | 0 | 0 | 0 | 0 | 4.907065 | 36.398202 | 17.309616 | 21.80585 | 11.257379 | 5.106527 | 27.493236 | 0 | 9.967957 | 5.176882 | 0 | 0 | 53.438002 | 0 | 17.137368 | 0 | 5.687386 | 5.879988 | 0 | 15.074484 | 0 | 4.907065 | 0 | 53.707818 | 0 | 33.063229 | 0 | 81.24 | 0 | 10.013593 | 0 | 5.879988 | 16.944766 | 21.80585 | 0 | 0 | 48.530937 | 15.144839 | 0 | 0 | 0 | 17.372919 | 14.952064 | 3.023601 | 0.020978 | 14.96377 | 0 | 0 | 0 | 0 | 21 | 3 | 5 | 0 | 0 | 0 | 2 | 2 | 4 | 3 | 3 | 5 | 2 | 0 | 0 | 0 | 4 | 4.4197 | 82.7112 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 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 |
C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O
|
3,706 | 12.549463 | 12.549463 | 0.020776 | -4.412775 | 0.617878 | 342.332 | 332.252 | 342.031042 | 120 | 0 | 0.294035 | -0.494074 | 0.494074 | 0.294035 | 1.083333 | 1.833333 | 2.541667 | 32.239784 | 10.018009 | 2.298337 | -2.006036 | 2.353419 | -2.105178 | 7.854343 | 0.106516 | 3.023104 | 1.983164 | 1,158.424536 | 17.060113 | 12.016086 | 12.832582 | 11.359192 | 6.91036 | 8.350424 | 5.337747 | 6.759284 | 3.880915 | 4.730567 | 2.788347 | 3.295139 | -2.97 | 380,043.426492 | 14.611461 | 4.761693 | 2.042825 | 135.58309 | 10.090506 | 5.711685 | 5.879988 | 5.783245 | 10.118127 | 0 | 9.347287 | 4.992405 | 8.417797 | 0 | 12.132734 | 30.331835 | 16.466376 | 16.146321 | 22.871611 | 38.203368 | 0 | 4.983979 | 4.992405 | 4.895483 | 0 | 53.591472 | 0 | 5.879988 | 0 | 5.687386 | 5.879988 | 0 | 34.555983 | 10.118127 | 0 | 15.92144 | 52.352458 | 0 | 10.902925 | 0 | 119.82 | 10.118127 | 22.871611 | 0 | 33.220077 | 16.767538 | 0 | 18.199101 | 24.265468 | 0 | 9.976383 | 0 | 31.896777 | 0 | 19.144092 | 10.46486 | 1.439688 | -0.656062 | 10.540089 | 0 | 0 | -4.412775 | 0 | 24 | 3 | 7 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 3 | 8 | 2 | 0 | 0 | 0 | 4 | 2.4373 | 86.7476 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 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 |
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O
|
3,707 | 11.402751 | 11.402751 | 0.253095 | -4.015082 | 0.057173 | 754.007 | 704.615 | 753.302656 | 278 | 0 | 0.264352 | -0.343945 | 0.343945 | 0.264352 | 0.660377 | 1.245283 | 1.943396 | 32.241173 | 9.804329 | 2.449273 | -2.267853 | 2.506171 | -2.275484 | 7.855234 | -0.436191 | 3.452199 | 1.260751 | 2,419.30935 | 38.020086 | 30.864853 | 32.497847 | 25.09412 | 18.189466 | 21.407797 | 14.969321 | 18.113475 | 10.549628 | 12.158793 | 8.047521 | 9.185373 | -4.35 | 340,342,614,660.70624 | 38.376839 | 15.180305 | 8.258995 | 313.59782 | 4.89991 | 6.544756 | 5.711685 | 5.687386 | 20.236254 | 0 | 9.1055 | 0 | 21.41112 | 0 | 104.891246 | 73.040818 | 41.404466 | 22.306922 | 30.51662 | 58.867608 | 0 | 0 | 0 | 64.208216 | 29.49513 | 132.152488 | 0 | 0 | 4.89991 | 11.374773 | 0 | 0 | 60.823525 | 31.066235 | 0 | 64.505138 | 121.025585 | 0 | 21.544897 | 0 | 114.99 | 20.236254 | 25.941094 | 0 | 22.335688 | 38.772799 | 33.555945 | 21.899351 | 0 | 48.579202 | 103.919728 | 0 | 66.424009 | 0 | 2.282215 | 4.672889 | 6.374539 | -0.508355 | 25.333971 | 16.311981 | 10.13306 | -8.024308 | 0.325581 | 53 | 2 | 8 | 0 | 2 | 2 | 4 | 0 | 4 | 5 | 2 | 10 | 14 | 0 | 0 | 0 | 6 | 9.0555 | 217.8906 | 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 | 8 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CC1(C2=C(C3=CC=CC=C3C=C2)[N+](=C1C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)CCCCS(=O)(=O)O)C
|
3,708 | 11.617957 | 11.617957 | 0.071161 | -0.836658 | 0.557149 | 380.444 | 356.252 | 380.173607 | 146 | 0 | 0.302972 | -0.493559 | 0.493559 | 0.302972 | 1.142857 | 1.892857 | 2.571429 | 16.477065 | 10.076001 | 2.165487 | -2.094585 | 2.303842 | -2.141274 | 5.908892 | -0.136812 | 2.90774 | 1.936929 | 992.689442 | 20.095647 | 15.850858 | 15.850858 | 13.452397 | 9.239702 | 9.239702 | 6.803506 | 6.803506 | 4.763773 | 4.763773 | 3.401039 | 3.401039 | -3.28 | 2,069,240.775403 | 19.480717 | 8.605735 | 4.515579 | 163.079545 | 20.144157 | 5.749512 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 30.331835 | 42.670563 | 29.562431 | 13.027704 | 19.432465 | 22.77941 | 0 | 4.5671 | 5.733667 | 32.730958 | 6.606882 | 65.351768 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 28.156994 | 22.554652 | 6.923737 | 29.662474 | 48.530937 | 0 | 10.902925 | 0 | 94.55 | 5.969305 | 9.589074 | 0 | 18.748823 | 25.321972 | 22.160304 | 5.563451 | 0 | 43.32194 | 16.699834 | 15.577058 | 7.880853 | 0 | 22.23893 | 9.657937 | 9.552373 | -0.563407 | 15.880238 | 0.670517 | 3.015893 | 0 | 0.272727 | 28 | 3 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 6 | 9 | 0 | 0 | 0 | 3 | 3.26942 | 107.4822 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 1 | 0 |
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N
|
3,709 | 11.629854 | 11.629854 | 0.130737 | -4.021323 | 0.366477 | 416.414 | 391.214 | 416.150109 | 154 | 0 | 0.325193 | -0.493558 | 0.493558 | 0.325193 | 1.172414 | 1.896552 | 2.551724 | 31.19089 | 10.076144 | 2.170498 | -2.097791 | 2.348468 | -2.141272 | 7.512488 | -0.116897 | 2.902335 | 1.906885 | 1,055.868744 | 21.018297 | 16.245286 | 17.139713 | 13.743002 | 9.35722 | 11.154823 | 7.048058 | 8.82464 | 4.822532 | 5.721334 | 3.448165 | 3.989207 | -2.6 | 2,637,038.198775 | 21.11712 | 8.822927 | 5.475255 | 168.810255 | 24.824453 | 5.749512 | 0 | 5.90718 | 0 | 7.595762 | 9.359585 | 0 | 0 | 0 | 30.331835 | 42.670563 | 23.141609 | 19.189614 | 23.883272 | 24.405867 | 0 | 4.5671 | 5.733667 | 26.310137 | 12.768792 | 65.351768 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 7.595762 | 33.029895 | 22.325163 | 6.923737 | 23.241653 | 48.530937 | 0 | 10.902925 | 0 | 114.78 | 13.502942 | 9.359585 | 0 | 25.610435 | 12.294268 | 27.723756 | 0 | 0 | 43.32194 | 16.699834 | 20.257354 | 18.768768 | 0 | 29.50968 | 0.893258 | 9.434251 | 0.185759 | 15.685265 | 0.171645 | 2.844917 | -4.021323 | 0.285714 | 29 | 4 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 3 | 8 | 9 | 0 | 0 | 0 | 3 | 2.97242 | 112.1405 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 1 | 0 |
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
|
3,710 | 8.904503 | 8.904503 | 0.101204 | 0.101204 | 0.631876 | 147.177 | 138.105 | 147.068414 | 56 | 0 | 0.070219 | -0.391599 | 0.391599 | 0.070219 | 1.272727 | 2.090909 | 2.909091 | 16.250347 | 10.17055 | 1.983509 | -1.897628 | 2.162066 | -1.763468 | 5.822985 | 0.283124 | 2.467091 | 2.760005 | 364.355169 | 7.681798 | 6.041072 | 6.041072 | 5.415015 | 3.574482 | 3.574482 | 2.517611 | 2.517611 | 1.845264 | 1.845264 | 1.262431 | 1.262431 | -1.28 | 656.246275 | 6.431461 | 2.398476 | 0.917224 | 64.481404 | 10.090506 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.199101 | 6.066367 | 22.66322 | 6.606882 | 5.106527 | 10.902925 | 0 | 4.983979 | 0 | 6.606882 | 0 | 36.025763 | 0 | 0 | 0 | 0 | 0 | 0 | 10.090506 | 6.606882 | 0 | 5.563451 | 30.462312 | 0 | 10.902925 | 0 | 36.02 | 0 | 0 | 0 | 6.606882 | 0 | 16.466376 | 0 | 0 | 30.462312 | 4.983979 | 5.106527 | 0 | 0 | 3.079074 | 10.010985 | 2.039028 | 0 | 7.931747 | 1.837963 | 0.101204 | 0 | 0.111111 | 11 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 2 | 1 | 0 | 0 | 0 | 2 | 1.6602 | 44.2215 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C(=CN2)CO
|
3,711 | 10.471002 | 10.471002 | 0.05931 | -4.32813 | 0.564711 | 255.21 | 241.098 | 255.066045 | 92 | 0 | 0.469076 | -0.36089 | 0.469076 | 0.36089 | 1.294118 | 2.058824 | 2.823529 | 31.204461 | 10.097415 | 2.124242 | -2.038202 | 2.353416 | -1.940622 | 7.458263 | 0.194938 | 2.666408 | 1.933657 | 545.149936 | 12.303119 | 9.166209 | 10.060636 | 8.061462 | 5.312077 | 6.842374 | 3.786851 | 5.026204 | 2.524833 | 3.043757 | 1.784539 | 2.151473 | -1.13 | 8,476.511921 | 12.33016 | 5.02064 | 3.411401 | 98.668678 | 14.770802 | 0 | 0 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 18.199101 | 24.471462 | 17.099769 | 6.606882 | 18.875619 | 18.725622 | 0 | 4.983979 | 0 | 12.841643 | 6.606882 | 36.025763 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 21.377684 | 15.509617 | 0 | 11.984273 | 30.462312 | 0 | 10.902925 | 0 | 82.55 | 7.822697 | 4.565048 | 0 | 6.606882 | 6.420822 | 22.887198 | 0 | 0 | 30.462312 | 9.507726 | 9.786823 | 14.867145 | 0 | 20.209584 | 1.142296 | 2.202147 | 0 | 7.931856 | 3.221348 | 0.05931 | -4.32813 | 0.272727 | 17 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 6 | 5 | 0 | 0 | 0 | 2 | 2.2098 | 64.6158 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O
|
3,712 | 12.804889 | 12.804889 | 0.013418 | -0.013418 | 0.480859 | 364.408 | 348.28 | 364.132411 | 134 | 0 | 0.252133 | -0.352765 | 0.352765 | 0.252133 | 1.035714 | 1.821429 | 2.678571 | 16.149817 | 9.968597 | 2.29837 | -2.078863 | 2.428497 | -2.121127 | 6.298985 | 0.096696 | 3.377068 | 1.948721 | 1,496.223699 | 18.827698 | 15.042798 | 15.042798 | 13.792025 | 9.406533 | 9.406533 | 7.257322 | 7.257322 | 5.86733 | 5.86733 | 4.802413 | 4.802413 | -3.78 | 7,708,813.37 | 15.294601 | 5.366491 | 1.76835 | 159.709197 | 14.867867 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 17.696186 | 45.667811 | 29.086896 | 4.794537 | 49.518879 | 5.261892 | 14.867867 | 0 | 19.510334 | 0 | 59.65784 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 15.458258 | 13.089513 | 11.331113 | 22.342262 | 48.530937 | 0 | 43.6117 | 0 | 73.61 | 0 | 10.056429 | 0 | 5.90718 | 19.510334 | 54.738603 | 0 | 0 | 30.331835 | 39.136189 | 0 | 2.23083 | 0 | 16.370193 | 16.508213 | 6.009983 | -0.013418 | 18.642937 | 0.434287 | 1.150309 | 0 | 0.130435 | 28 | 2 | 5 | 0 | 1 | 1 | 3 | 2 | 5 | 3 | 2 | 5 | 2 | 0 | 0 | 0 | 6 | 4.58608 | 110.2069 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 10 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2=C3C4=CC=CC=C4N(C3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5)CCC#N
|
3,713 | 12.987203 | 12.987203 | 0.170239 | -0.954711 | 0.767807 | 357.793 | 341.665 | 357.076786 | 128 | 0 | 0.307408 | -0.496743 | 0.496743 | 0.307408 | 1.16 | 1.84 | 2.44 | 35.495692 | 10.081298 | 2.21281 | -2.076583 | 2.303752 | -2.136959 | 6.302419 | -0.135729 | 2.856212 | 2.232372 | 973.24793 | 18.137464 | 13.745695 | 14.501624 | 11.917923 | 7.620538 | 7.998502 | 5.665014 | 6.10145 | 4.164154 | 4.41613 | 2.947005 | 3.072993 | -2.79 | 468,921.442908 | 17.0467 | 6.607182 | 3.104666 | 148.948094 | 9.84339 | 5.749512 | 0 | 0 | 5.90718 | 5.969305 | 14.156174 | 0 | 0 | 0 | 11.60094 | 54.951758 | 21.666237 | 19.04732 | 19.432465 | 34.38035 | 0 | 4.5671 | 0 | 13.344559 | 7.109798 | 64.308034 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 28.65991 | 11.215359 | 6.923737 | 21.615368 | 42.464569 | 5.022633 | 10.902925 | 0 | 68.53 | 5.969305 | 14.695602 | 0 | 12.328001 | 38.495901 | 0 | 4.5671 | 56.498104 | 0 | 0 | 16.337803 | 6.771391 | 5.886219 | 24.252772 | 10.472007 | 2.324916 | -0.583227 | 11.866282 | -0.170239 | 1.748579 | 1.542411 | 0.157895 | 25 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 6 | 4 | 0 | 0 | 0 | 3 | 3.92732 | 95.7473 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 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 |
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
|
3,714 | 13.458172 | 13.458172 | 0.05248 | -0.344468 | 0.163644 | 562.15 | 521.83 | 561.264586 | 212 | 0 | 0.310162 | -0.496743 | 0.496743 | 0.310162 | 0.9 | 1.55 | 2.2 | 35.495692 | 10.064605 | 2.221039 | -2.080881 | 2.307694 | -2.1435 | 6.302463 | -0.141093 | 3.180851 | 1.681141 | 1,436.842573 | 29.233476 | 24.474315 | 25.230244 | 19.099463 | 13.687608 | 14.065572 | 10.414067 | 10.850502 | 6.956117 | 7.208093 | 4.606898 | 4.732886 | -3.57 | 506,988,430.965761 | 30.96426 | 14.712106 | 8.462593 | 242.672728 | 9.473726 | 12.356394 | 0 | 0 | 5.90718 | 5.969305 | 14.156174 | 0 | 0 | 0 | 40.472294 | 114.406014 | 21.666237 | 19.04732 | 19.0628 | 34.38035 | 0 | 4.5671 | 0 | 66.722794 | 13.71668 | 99.255408 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 30.160264 | 15.952222 | 6.923737 | 74.993603 | 77.411943 | 5.022633 | 10.902925 | 0 | 57.53 | 0 | 9.589074 | 0 | 24.904189 | 27.546225 | 36.632962 | 16.719314 | 35.942365 | 31.198859 | 39.846989 | 21.074666 | 12.62613 | 6.015473 | 26.334913 | 1.346653 | 6.598147 | 0.11547 | 12.283887 | 10.637751 | 10.561178 | 1.591508 | 0.352941 | 40 | 0 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 0 | 6 | 12 | 0 | 0 | 0 | 3 | 8.80512 | 164.4835 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 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 |
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
|
3,715 | 12.948913 | 12.948913 | 0.230613 | -1.002224 | 0.723298 | 355.777 | 341.665 | 355.061136 | 126 | 0 | 0.307408 | -0.480985 | 0.480985 | 0.307408 | 1.16 | 1.84 | 2.44 | 35.495692 | 10.060622 | 2.21098 | -2.074298 | 2.282239 | -2.137103 | 6.302444 | -0.135731 | 2.856212 | 2.24945 | 1,002.431154 | 18.137464 | 13.323045 | 14.078974 | 11.917923 | 7.532543 | 7.910507 | 5.676372 | 6.112808 | 4.117126 | 4.369102 | 2.931842 | 3.05783 | -2.92 | 468,921.442908 | 16.92105 | 6.529275 | 3.05984 | 147.996071 | 5.106527 | 6.286161 | 0 | 0 | 5.90718 | 5.969305 | 18.950711 | 0 | 0 | 0 | 11.60094 | 54.951758 | 27.229689 | 11.937522 | 19.490139 | 40.66651 | 0 | 4.5671 | 0 | 13.344559 | 0 | 69.871485 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 27.836273 | 11.215359 | 6.923737 | 31.973357 | 42.464569 | 5.022633 | 10.902925 | 0 | 76.37 | 5.969305 | 19.490139 | 0 | 12.328001 | 44.596001 | 0 | 4.5671 | 49.388307 | 0 | 0 | 11.60094 | 1.477607 | 5.867049 | 35.236298 | 10.305141 | 2.494613 | -1.284948 | 11.352758 | 0.461526 | 1.701067 | 0 | 0.105263 | 25 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 6 | 4 | 0 | 0 | 0 | 3 | 3.73122 | 94.5828 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)C=O)CC(=O)O
|
3,716 | 12.356022 | 12.356022 | 0.009599 | -0.854256 | 0.940384 | 281.311 | 266.191 | 281.105193 | 106 | 0 | 0.310185 | -0.480789 | 0.480789 | 0.310185 | 1.142857 | 1.809524 | 2.428571 | 16.366447 | 10.0108 | 2.275035 | -2.164728 | 2.28751 | -2.225097 | 6.09489 | -0.137866 | 2.841064 | 1.866291 | 706.230089 | 14.982763 | 11.614183 | 11.614183 | 10.075387 | 6.802268 | 6.802268 | 5.199902 | 5.199902 | 3.89657 | 3.89657 | 2.548428 | 2.548428 | -2.62 | 86,481.992954 | 13.367084 | 5.05245 | 2.288972 | 122.184488 | 10.006437 | 0 | 0 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 0 | 30.331835 | 36.249741 | 11.250838 | 12.462662 | 14.695602 | 17.563871 | 0 | 0 | 0 | 19.3864 | 4.89991 | 65.221291 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 16.983012 | 11.339294 | 0 | 34.326535 | 48.530937 | 0 | 0 | 0 | 57.61 | 11.887211 | 9.589074 | 0 | 5.90718 | 6.544756 | 22.377741 | 0 | 36.089115 | 24.265468 | 0 | 5.106527 | 0 | 0 | 25.041391 | 9.012123 | 3.276768 | -1.414293 | 14.71195 | 0 | 2.205393 | 0 | 0.176471 | 21 | 1 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 1 | 4 | 3 | 0 | 0 | 0 | 3 | 3.0351 | 79.4483 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
|
3,717 | 13.736635 | 13.736635 | 0.024454 | -2.029941 | 0.526008 | 348.439 | 320.215 | 348.193674 | 138 | 0 | 0.152839 | -0.391921 | 0.391921 | 0.152839 | 1.24 | 1.88 | 2.48 | 16.379085 | 9.587245 | 2.750669 | -2.478157 | 2.710439 | -2.646908 | 5.948907 | -0.189626 | 3.051721 | 1.994985 | 706.875074 | 18.52458 | 15.230118 | 15.230118 | 11.545619 | 9.183183 | 9.183183 | 9.267912 | 9.267912 | 7.931807 | 7.931807 | 6.429544 | 6.429544 | -1.01 | 409,022.187387 | 17.406138 | 4.827118 | 1.708816 | 147.609078 | 20.42611 | 17.808984 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 32.923252 | 47.659476 | 5.917906 | 12.021872 | 25.220647 | 5.783245 | 0 | 0 | 34.501605 | 51.924754 | 6.606882 | 23.298249 | 0 | 0 | 0 | 0 | 0 | 0 | 50.62522 | 4.794537 | 34.501605 | 34.11577 | 23.298249 | 0 | 0 | 0 | 97.99 | 35.748762 | 25.220647 | 0 | 28.607152 | 11.491011 | 6.420822 | 0 | 19.075777 | 6.923737 | 13.847474 | 0 | 0 | 0 | 13.736635 | 43.045426 | -2.582085 | -0.288054 | 0 | 1.340184 | 7.497895 | 0 | 0.75 | 25 | 4 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 4 | 5 | 1 | 2 | 0 | 2 | 4 | 0.8152 | 91.3612 | 0 | 4 | 3 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
|
3,718 | 13.973032 | 13.973032 | 0.10638 | -1.994732 | 0.126453 | 810.732 | 780.492 | 810.19217 | 300 | 0 | 0.339755 | -0.450454 | 0.450454 | 0.339755 | 0.283333 | 0.433333 | 0.55 | 16.669134 | 9.829448 | 2.614977 | -2.467464 | 2.365488 | -2.687899 | 5.927656 | -0.223134 | 3.305655 | 1.429984 | 1,979.316634 | 41.848149 | 30.902769 | 30.902769 | 29.262061 | 17.926192 | 17.926192 | 12.669748 | 12.669748 | 8.784969 | 8.784969 | 5.977278 | 5.977278 | -8.28 | 34,526,486,350,915.88 | 39.935981 | 18.775209 | 9.455485 | 339.05864 | 28.421178 | 0 | 36.623798 | 0 | 0 | 35.815832 | 29.903871 | 28.767223 | 0 | 0 | 0 | 72.796405 | 74.362123 | 33.380709 | 57.188401 | 35.815832 | 0 | 29.903871 | 0 | 36.623798 | 0 | 180.539237 | 0 | 0 | 0 | 0 | 0 | 0 | 102.343501 | 28.421178 | 0 | 62.147932 | 147.158528 | 0 | 0 | 0 | 235.14 | 72.43963 | 28.767223 | 0 | 33.380709 | 0 | 0 | 147.158528 | 0 | 0 | 29.903871 | 28.421178 | 36.160725 | 0 | 107.620762 | 0 | -0.638278 | -6.508722 | 16.86866 | 3.496854 | 0 | 0 | 0.142857 | 60 | 0 | 18 | 1 | 0 | 1 | 0 | 6 | 6 | 18 | 0 | 18 | 12 | 1 | 0 | 1 | 7 | 3.7236 | 200.643 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 6 | 6 | 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 | 6 | 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 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
|
3,719 | 11.232576 | 11.232576 | 0.319769 | -3.818503 | 0.299644 | 240.148 | 227.044 | 240.039889 | 88 | 0 | 0.328477 | -0.38991 | 0.38991 | 0.328477 | 1 | 1.533333 | 2.133333 | 31.191143 | 9.794306 | 2.565725 | -2.389022 | 2.556973 | -2.597553 | 7.526706 | -0.185591 | 2.480401 | 2.270003 | 281.713826 | 11.378315 | 7.670987 | 8.565414 | 6.833004 | 4.558122 | 6.320875 | 4.016279 | 5.867156 | 2.974954 | 4.430884 | 2.151298 | 3.855395 | -0.01 | 2,281.9693 | 11.474668 | 3.494809 | 1.74082 | 85.464896 | 29.843268 | 24.415866 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 5.917906 | 12.265876 | 34.408317 | 7.595762 | 0 | 0 | 5.917906 | 30.519832 | 6.16191 | 0 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 62.001263 | 9.088795 | 5.917906 | 0 | 0 | 0 | 0 | 0 | 127.45 | 44.0335 | 29.884569 | 0 | 6.16191 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 0 | 15.916696 | 0 | 9.181204 | 37.694523 | 0 | -0.824784 | 0 | -7.34358 | 0 | -3.818503 | 1 | 15 | 5 | 7 | 1 | 1 | 2 | 0 | 0 | 0 | 6 | 5 | 8 | 0 | 1 | 1 | 2 | 2 | -2.356 | 47.0825 | 0 | 4 | 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 | 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 |
C1C2C(C(C(C(C2OP1(=O)O)O)O)O)O
|
3,720 | 13.005103 | 13.005103 | 0.041928 | -1.360405 | 0.175417 | 541.001 | 507.737 | 540.198692 | 204 | 0 | 0.305403 | -0.507967 | 0.507967 | 0.305403 | 0.837838 | 1.432432 | 1.918919 | 35.495664 | 10.001955 | 2.311165 | -2.265152 | 2.121134 | -2.583607 | 6.282612 | -0.139958 | 2.807491 | 2.92035 | 998.968058 | 28.283728 | 21.039354 | 21.795283 | 17.242198 | 11.512529 | 12.047051 | 8.843214 | 9.110475 | 5.284695 | 5.548107 | 3.289735 | 3.475995 | -3.67 | 41,786,062.220948 | 31.360003 | 14.784338 | 10.860481 | 219.060676 | 31.480209 | 23.875034 | 5.783245 | 23.628719 | 0 | 5.969305 | 28.767223 | 0 | 0 | 11.60094 | 25.980209 | 30.537829 | 13.344559 | 18.342666 | 38.980278 | 46.982209 | 0 | 21.267154 | 5.917906 | 64.703955 | 5.880003 | 29.82892 | 0 | 5.749512 | 21.267154 | 0 | 5.749512 | 11.60094 | 75.641691 | 35.188045 | 5.917906 | 39.679222 | 24.265468 | 0 | 0 | 0 | 191 | 77.767364 | 33.87375 | 0 | 12.170333 | 5.563451 | 0 | 25.980209 | 25.980209 | 0 | 21.267154 | 16.707467 | 0 | 5.476252 | 72.936026 | 28.249198 | 0.657361 | -5.48575 | 1.433728 | -0.578664 | 5.922959 | 0 | 0.5 | 37 | 6 | 12 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 6 | 13 | 14 | 0 | 0 | 0 | 1 | -0.1477 | 133.6994 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 |
CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
|
3,721 | 11.470155 | 11.470155 | 0.125665 | -1.073262 | 0.44791 | 627.942 | 616.854 | 627.785301 | 114 | 0 | 0.337448 | -0.477584 | 0.477584 | 0.337448 | 1 | 1.571429 | 2 | 126.914741 | 10.089703 | 2.24138 | -2.176076 | 2.352112 | -2.227159 | 14.115495 | -0.118805 | 2.329034 | 3.544565 | 631.663933 | 16.317473 | 11.012959 | 17.485454 | 9.662479 | 5.610033 | 8.84628 | 4.066578 | 7.302826 | 2.43687 | 5.896534 | 1.557442 | 5.836144 | -0.18 | 23,220.471488 | 18.868031 | 7.894554 | 4.642495 | 161.785095 | 15.740105 | 0 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 0 | 67.772612 | 33.096047 | 14.82102 | 19.490139 | 91.243663 | 0 | 5.316789 | 0 | 20.392231 | 5.316789 | 21.83745 | 0 | 0 | 10.633577 | 5.687386 | 0 | 67.772612 | 22.890192 | 16.133831 | 10.710547 | 29.768915 | 0 | 0 | 0 | 0 | 95.5 | 5.969305 | 19.490139 | 0 | 23.922567 | 18.391202 | 3.570182 | 13.847474 | 0 | 67.772612 | 10.633577 | 0 | 1.738682 | 5.900734 | 33.878969 | 14.697286 | 1.25977 | -1.566819 | 0 | 0 | 2.951377 | 0 | 0.25 | 21 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 9 | 4 | 0 | 0 | 0 | 1 | 2.7931 | 103.3767 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
|
3,722 | 13.643804 | 13.643804 | 0.01414 | -1.622715 | 0.059189 | 1,550.188 | 1,505.836 | 1,549.713303 | 346 | 0 | 0.253135 | -0.393615 | 0.393615 | 0.253135 | 0.419355 | 0.629032 | 0.806452 | 126.917796 | 10.050508 | 2.352812 | -2.321157 | 2.401023 | -2.454497 | 14.119194 | -0.11665 | 3.210844 | 2.841564 | 1,756.23998 | 47.333252 | 32.594445 | 45.539435 | 28.996722 | 17.938123 | 24.410618 | 13.179868 | 19.652363 | 8.418471 | 14.77708 | 5.260692 | 14.717338 | -0.72 | 4,641,548,711,425.406 | 57.407421 | 27.180972 | 15.150932 | 436.289547 | 77.02572 | 0 | 0 | 11.814359 | 23.628719 | 0 | 28.767223 | 0 | 0 | 0 | 0 | 135.545224 | 47.166865 | 117.94618 | 74.72597 | 182.363075 | 0 | 21.267154 | 0 | 44.367306 | 75.495886 | 43.6749 | 0 | 0 | 31.066974 | 11.374773 | 0 | 135.545224 | 177.617723 | 9.589074 | 21.421094 | 55.279429 | 0 | 0 | 0 | 0 | 339.09 | 105.479951 | 74.72597 | 0 | 81.228698 | 0 | 23.647294 | 0 | 135.545224 | 0 | 21.267154 | 0 | 0.675686 | 10.645269 | 83.758209 | 98.465185 | -0.515919 | -4.601809 | 0 | -6.949139 | -3.090816 | 0 | 0.485714 | 62 | 13 | 21 | 0 | 0 | 0 | 2 | 0 | 2 | 15 | 13 | 27 | 22 | 0 | 0 | 0 | 2 | -1.5869 | 272.95 | 0 | 9 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
|
3,723 | 12.384079 | 12.384079 | 0.024499 | -0.601991 | 0.222871 | 437.189 | 425.093 | 436.97602 | 122 | 0 | 0.203192 | -0.50426 | 0.50426 | 0.203192 | 1.208333 | 1.916667 | 2.5 | 126.912704 | 10.010856 | 2.151439 | -2.07065 | 2.331178 | -2.015255 | 14.11195 | 0.103484 | 2.56968 | 2.458398 | 883.280132 | 17.853007 | 12.447417 | 14.604915 | 11.366611 | 6.619991 | 7.69874 | 4.756028 | 5.918219 | 3.184363 | 4.006674 | 1.968155 | 2.593542 | -2.73 | 189,683.491238 | 17.621162 | 7.228018 | 3.599932 | 150.935791 | 20.056445 | 11.642326 | 22.998047 | 5.783245 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 0 | 64.562178 | 5.563451 | 10.67998 | 24.850982 | 34.450136 | 5.261892 | 0 | 0 | 0 | 7.109798 | 50.602025 | 0 | 29.067269 | 4.736863 | 0 | 22.998047 | 22.590871 | 28.212625 | 0 | 14.901295 | 15.92144 | 35.90494 | 0 | 6.07602 | 0 | 110.78 | 11.532757 | 25.376011 | 0 | 28.385092 | 9.133634 | 6.066367 | 31.384919 | 6.066367 | 28.660092 | 0 | 4.736863 | 5.547795 | 1.906667 | 12.384079 | 37.850195 | 0.406596 | -1.20425 | 8.474389 | 1.3575 | 0 | 1.39703 | 0.058824 | 24 | 3 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 3 | 7 | 4 | 0 | 0 | 0 | 2 | 3.20648 | 95.0679 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 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(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O
|
3,724 | 11.634374 | 11.634374 | 0.781582 | -0.993233 | 0.407239 | 485.35 | 469.222 | 485.005881 | 134 | 0 | 0.138029 | -0.337438 | 0.337438 | 0.138029 | 0.925926 | 1.666667 | 2.333333 | 126.912704 | 10.065096 | 2.153393 | -2.029591 | 2.330424 | -1.87367 | 14.111919 | 0.686567 | 3.141337 | 1.859452 | 1,107.997108 | 18.802754 | 14.517091 | 17.491086 | 13.114194 | 8.318384 | 10.955211 | 6.033755 | 8.65904 | 4.230543 | 5.837554 | 2.886554 | 3.949014 | -2.32 | 2,417,823.902917 | 18.062438 | 7.736143 | 3.86256 | 173.252177 | 4.983979 | 5.824404 | 0 | 0 | 0 | 0 | 9.192877 | 4.983979 | 0 | 0 | 24.265468 | 58.989073 | 54.605046 | 11.387856 | 4.208898 | 33.39044 | 0 | 14.951936 | 0 | 4.895483 | 6.255769 | 76.62754 | 0 | 33.902615 | 0 | 0 | 0 | 22.590871 | 25.416603 | 10.799569 | 3.570182 | 0 | 77.952841 | 0 | 33.902615 | 0 | 58.64 | 10.799569 | 4.208898 | 0 | 0 | 0 | 42.368281 | 0 | 18.649456 | 42.464569 | 50.757929 | 4.983979 | 12.79188 | 2.309838 | 13.268831 | 0 | 4.901089 | 0.781582 | 19.881407 | 5.234161 | 0 | -0.993233 | 0.047619 | 27 | 1 | 4 | 0 | 0 | 0 | 2 | 2 | 4 | 3 | 1 | 6 | 4 | 0 | 0 | 0 | 4 | 5.1477 | 117.7401 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=CC=C4)I
|
3,725 | 9.582778 | 9.582778 | 0.258704 | -0.258704 | 0.449648 | 184.964 | 180.932 | 184.933762 | 30 | 0 | 0.226754 | -0.369011 | 0.369011 | 0.226754 | 2 | 2.2 | 2.2 | 126.912704 | 10.784514 | 1.78829 | -1.71166 | 1.723646 | -2.099307 | 14.108954 | -0.114858 | 1.378783 | 2.847379 | 44.912609 | 4.284457 | 2.57067 | 4.728168 | 2.270056 | 1.113614 | 2.639196 | 0.599943 | 1.362734 | 0.131706 | 0.883512 | 0 | 0 | 0.2 | 9.651484 | 5.2 | 2.438095 | 4.2 | 43.867444 | 5.733667 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 22.590871 | 0 | 0 | 4.427552 | 4.794537 | 28.49805 | 0 | 0 | 5.733667 | 0 | 4.427552 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 22.590871 | 10.334732 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 5.90718 | 4.427552 | 0 | 0 | 0 | 22.590871 | 5.733667 | 0 | 0.414444 | 1.90287 | 9.582778 | 0 | 4.645278 | -0.258704 | 0 | 0 | 0 | 0 | 0.5 | 5 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | -0.0933 | 28.0814 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C(=O)N)I
|
3,726 | 9.709352 | 9.709352 | 0.274644 | 0.274644 | 0.693777 | 396.953 | 391.913 | 396.84606 | 66 | 0 | 0.154726 | -0.504591 | 0.504591 | 0.154726 | 1.230769 | 2 | 2.769231 | 126.913722 | 10.187703 | 2.074034 | -2.033631 | 2.308911 | -1.849147 | 14.113702 | 0.476308 | 2.14624 | 2.966873 | 470.36651 | 9.422285 | 6.459757 | 10.774754 | 6.198377 | 3.616069 | 5.773567 | 2.588389 | 4.91277 | 1.768987 | 3.483801 | 1.157207 | 3.066574 | -0.11 | 1,131.068422 | 9.445221 | 3.564249 | 1.608395 | 102.650626 | 5.106527 | 5.516701 | 5.749512 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 6.066367 | 57.314475 | 15.15325 | 3.570182 | 5.106527 | 56.084666 | 0 | 4.983979 | 0 | 0 | 0 | 31.536309 | 0 | 5.749512 | 0 | 0 | 5.749512 | 45.181741 | 10.090506 | 0 | 7.140365 | 0 | 24.395945 | 0 | 10.902925 | 0 | 33.12 | 0 | 5.106527 | 0 | 5.749512 | 5.516701 | 12.526589 | 0 | 6.196844 | 18.199101 | 50.16572 | 0 | 1.954722 | 4.347745 | 4.142807 | 10.710293 | 0.679444 | 0.274644 | 5.774973 | 1.688704 | 0 | 0 | 0 | 13 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 4 | 0 | 0 | 0 | 0 | 2 | 3.1496 | 68.8418 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C(=C(C=C2I)I)O)N=C1
|
3,727 | 3.503917 | 3.503917 | 0.550983 | 0.550983 | 0.842257 | 303.187 | 285.043 | 303.048398 | 78 | 0 | 0.013001 | -0.311728 | 0.311728 | 0.013001 | 1.142857 | 1.714286 | 2.214286 | 126.912704 | 10.072016 | 2.03627 | -2.162019 | 2.083608 | -2.333209 | 14.111916 | 0.487507 | 2.072596 | 2.474555 | 266.155148 | 10.552042 | 9.049173 | 11.206671 | 6.575387 | 5.081552 | 6.160301 | 4.053005 | 5.298637 | 2.072997 | 2.792163 | 1.602004 | 1.961587 | -0.09 | 1,144.072756 | 11.981891 | 5.708981 | 4.419469 | 100.432756 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.980209 | 53.631615 | 15.653864 | 0 | 0 | 22.590871 | 0 | 5.316789 | 0 | 39.275715 | 0 | 33.399102 | 0 | 0 | 5.316789 | 0 | 0 | 22.590871 | 12.083682 | 6.420822 | 3.570182 | 26.334663 | 24.265468 | 0 | 0 | 0 | 12.03 | 0 | 0 | 0 | 0 | 12.083682 | 6.420822 | 9.133634 | 0 | 0 | 72.944339 | 0 | 1.301687 | 2.334459 | 0 | 3.503917 | 1.408394 | 0 | 9.861294 | 1.10625 | 6.603999 | 0 | 0.5 | 14 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 0 | 0 | 0 | 1 | 3.2202 | 70.5967 | 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 | 1 | 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 |
CC(C)NC(C)CC1=CC=C(C=C1)I
|
3,728 | 13.014816 | 13.014816 | 0.013288 | -1.288209 | 0.114256 | 821.141 | 794.933 | 820.880323 | 192 | 0 | 0.253135 | -0.393615 | 0.393615 | 0.253135 | 0.764706 | 1.147059 | 1.470588 | 126.914741 | 10.058013 | 2.317538 | -2.283589 | 2.37868 | -2.406985 | 14.115503 | -0.116547 | 2.790683 | 3.725516 | 850.49868 | 26.162408 | 17.963825 | 24.43632 | 15.902391 | 9.822637 | 13.058884 | 7.09942 | 10.335667 | 4.419985 | 7.599289 | 2.659213 | 7.387536 | -0.42 | 11,636,813.98334 | 31.60978 | 14.975329 | 8.319287 | 236.070692 | 46.172651 | 0 | 0 | 5.90718 | 11.814359 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 67.772612 | 23.583432 | 68.631955 | 45.022776 | 91.181537 | 0 | 10.633577 | 0 | 25.235636 | 44.354825 | 21.83745 | 0 | 0 | 15.533487 | 5.687386 | 0 | 67.772612 | 106.127518 | 4.794537 | 10.710547 | 27.639715 | 0 | 0 | 0 | 0 | 199.89 | 55.854084 | 34.809721 | 0 | 47.159105 | 0 | 4.89991 | 6.923737 | 22.590871 | 45.181741 | 10.633577 | 10.213055 | 0.761738 | 5.465988 | 39.624842 | 61.336491 | 0.18151 | -1.890866 | 0 | -3.707193 | -1.41251 | 0 | 0.526316 | 34 | 8 | 12 | 0 | 0 | 0 | 1 | 0 | 1 | 9 | 8 | 15 | 12 | 0 | 0 | 0 | 1 | -1.6275 | 146.5642 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
|
3,729 | 12.845982 | 12.845982 | 0.062224 | -1.17688 | 0.142315 | 777.088 | 754.912 | 776.854109 | 174 | 0 | 0.253135 | -0.393615 | 0.393615 | 0.253135 | 0.83871 | 1.225806 | 1.548387 | 126.914741 | 10.063999 | 2.304255 | -2.24576 | 2.371869 | -2.380047 | 14.115502 | -0.120503 | 2.740593 | 3.594567 | 786.325159 | 23.877951 | 16.232154 | 22.704649 | 14.508544 | 8.732481 | 11.968728 | 6.244268 | 9.480516 | 4.010657 | 7.189961 | 2.301707 | 7.171331 | -0.38 | 3,090,418.644247 | 28.652658 | 13.356646 | 7.304163 | 218.546574 | 41.066124 | 6.606882 | 0 | 0 | 17.721539 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 67.772612 | 23.707367 | 49.376351 | 39.916249 | 91.181537 | 0 | 10.633577 | 0 | 12.207933 | 44.85774 | 21.83745 | 0 | 0 | 15.533487 | 5.687386 | 0 | 67.772612 | 95.41994 | 4.794537 | 10.710547 | 20.715977 | 0 | 0 | 0 | 0 | 179.66 | 49.750118 | 29.703194 | 0 | 33.473984 | 7.140365 | 4.89991 | 7.047672 | 0 | 67.772612 | 10.633577 | 10.213055 | 0.920589 | 5.522468 | 38.931579 | 51.098433 | 0.347948 | -1.955886 | 0 | -2.35376 | -2.373071 | 1.388367 | 0.470588 | 31 | 7 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 7 | 14 | 10 | 0 | 0 | 0 | 1 | -1.3785 | 135.9404 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
|
3,730 | 12.760245 | 12.760245 | 0.007985 | -0.693459 | 0.058731 | 665.009 | 592.433 | 664.527805 | 274 | 0 | 0.161331 | -0.511907 | 0.511907 | 0.161331 | 0.851064 | 1.489362 | 2.085106 | 16.578886 | 9.853912 | 2.508733 | -2.350724 | 2.446491 | -2.44124 | 5.913522 | -0.171608 | 3.596507 | 1.781475 | 1,008.534426 | 35.689505 | 31.744921 | 31.744921 | 21.811112 | 18.820941 | 18.820941 | 16.605275 | 16.605275 | 11.738903 | 11.738903 | 7.696952 | 7.696952 | -1.25 | 6,055,038,228.394244 | 41.919293 | 18.660813 | 12.542388 | 287.146673 | 29.899835 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 73.962759 | 96.312324 | 29.747644 | 47.481098 | 34.694373 | 5.783245 | 0 | 0 | 41.425342 | 182.091259 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 67.931288 | 14.268263 | 41.425342 | 140.369325 | 23.987225 | 0 | 0 | 0 | 116.45 | 29.514001 | 25.220647 | 0 | 47.421967 | 24.17454 | 57.787395 | 6.07602 | 6.923737 | 40.694706 | 40.694706 | 9.473726 | 12.756242 | 0 | 12.760245 | 42.951554 | -0.980857 | 0.978156 | 0 | 11.937845 | 22.430147 | 0 | 0.875 | 47 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 7 | 4 | 7 | 20 | 0 | 2 | 2 | 2 | 8.3448 | 191.1012 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 2 | 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 |
CCC(C)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O
|
3,731 | 12.828016 | 12.828016 | 0.080869 | -0.781261 | 0.043069 | 709.018 | 636.442 | 708.517634 | 290 | 0 | 0.30285 | -0.511907 | 0.511907 | 0.30285 | 0.82 | 1.46 | 2.06 | 16.578987 | 9.851597 | 2.508874 | -2.350724 | 2.446673 | -2.44124 | 5.913588 | -0.17161 | 3.626559 | 1.766779 | 1,119.32139 | 37.973963 | 32.80749 | 32.80749 | 23.166954 | 19.395119 | 19.395119 | 17.129441 | 17.129441 | 11.892982 | 11.892982 | 8.018012 | 8.018012 | -1.78 | 21,842,290,114.906178 | 44.380884 | 19.887579 | 13.646951 | 302.467371 | 35.006363 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 60.618201 | 102.733146 | 36.168466 | 47.481098 | 44.595437 | 11.75255 | 0 | 0 | 41.425342 | 181.588343 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 79.007121 | 19.0628 | 41.425342 | 139.86641 | 23.987225 | 0 | 0 | 0 | 153.75 | 35.483306 | 30.015184 | 0 | 71.596507 | 25.683286 | 38.52493 | 6.07602 | 6.923737 | 40.694706 | 33.770969 | 14.580253 | 12.746372 | 0 | 23.659239 | 51.903804 | -1.008519 | -0.810217 | 0 | 10.820867 | 19.688454 | 0 | 0.853659 | 50 | 5 | 9 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 5 | 9 | 22 | 0 | 2 | 2 | 2 | 7.7996 | 197.68 | 1 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 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 | 2 | 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(CCC(=O)O)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O
|
3,732 | 12.88791 | 12.88791 | 0.003802 | -1.359493 | 0.138912 | 777.088 | 754.912 | 776.854109 | 174 | 0 | 0.253419 | -0.394149 | 0.394149 | 0.253419 | 0.774194 | 1.129032 | 1.419355 | 126.914741 | 10.06244 | 2.300307 | -2.219828 | 2.356375 | -2.423511 | 14.115501 | -0.122694 | 2.722654 | 3.66266 | 776.325159 | 23.877951 | 16.155184 | 22.627679 | 14.529712 | 8.778798 | 12.015045 | 6.303238 | 9.539485 | 3.950697 | 7.186944 | 2.213325 | 6.628989 | -0.38 | 3,037,175.139955 | 28.652658 | 13.356646 | 7.304163 | 218.336602 | 41.483003 | 6.103966 | 0 | 0 | 17.721539 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 74.696349 | 3.570182 | 62.465863 | 39.916249 | 91.181537 | 0 | 10.633577 | 0 | 25.111385 | 31.744316 | 21.83745 | 0 | 0 | 15.950366 | 5.687386 | 0 | 67.772612 | 87.869352 | 4.794537 | 10.710547 | 27.639715 | 0 | 0 | 0 | 0 | 188.45 | 62.336715 | 39.916249 | 0 | 27.524836 | 0 | 0 | 6.923737 | 22.590871 | 45.181741 | 15.950366 | 0 | 0.745923 | 5.408687 | 37.877571 | 53.967503 | 0.115853 | -2.177345 | -1.890152 | -1.359493 | -0.828547 | 0 | 0.470588 | 31 | 8 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 8 | 14 | 10 | 0 | 0 | 0 | 1 | -1.0143 | 135.7551 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
|
3,733 | 11.071727 | 11.071727 | 0.33658 | -0.73961 | 0.428417 | 570.934 | 558.838 | 570.800223 | 94 | 0 | 0.306317 | -0.481018 | 0.481018 | 0.306317 | 1.411765 | 2 | 2.470588 | 126.914741 | 9.967236 | 2.200631 | -2.15012 | 2.310438 | -2.169713 | 14.11547 | -0.14131 | 2.256219 | 3.143861 | 448.832951 | 13.162772 | 9.13562 | 15.608115 | 7.879117 | 5.026535 | 8.262782 | 3.693957 | 7.097088 | 2.593022 | 5.680195 | 1.488144 | 5.299738 | 0.68 | 4,363.528483 | 15.736561 | 6.732833 | 3.818893 | 141.337275 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.923737 | 92.244074 | 10.710547 | 11.605292 | 9.901065 | 79.429303 | 0 | 0 | 5.917906 | 19.76538 | 5.733667 | 22.340365 | 0 | 0 | 5.733667 | 5.687386 | 0 | 67.772612 | 11.075833 | 11.215359 | 16.628453 | 18.90801 | 6.066367 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 5.917906 | 12.841643 | 21.961385 | 0 | 0 | 12.990104 | 67.772612 | 10.840195 | 3.090207 | 6.642783 | 11.071727 | 9.10261 | 7.784842 | -1.07619 | 2.002499 | 1.177465 | 1.897391 | 0 | 0.363636 | 17 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 6 | 4 | 0 | 0 | 0 | 1 | 3.7359 | 94.1262 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O
|
3,734 | 13.178972 | 13.178972 | 0.10086 | -1.160924 | 0.164792 | 791.115 | 766.923 | 790.869759 | 180 | 0 | 0.255447 | -0.393615 | 0.393615 | 0.255447 | 1 | 1.5625 | 2.09375 | 126.914741 | 10.06485 | 2.300756 | -2.239848 | 2.360005 | -2.379469 | 14.115502 | -0.1192 | 2.742754 | 3.574176 | 855.49417 | 24.585057 | 17.193189 | 23.665684 | 14.991707 | 9.102244 | 12.338491 | 6.616631 | 9.852879 | 4.048775 | 7.285023 | 2.478599 | 6.865791 | -0.38 | 4,759,313.771914 | 29.651626 | 14.119001 | 7.842641 | 225.230827 | 40.696459 | 6.606882 | 0 | 5.90718 | 11.814359 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 67.772612 | 30.817165 | 49.376351 | 39.546584 | 91.181537 | 0 | 10.216698 | 0 | 12.207933 | 52.384417 | 21.83745 | 0 | 0 | 10.633577 | 5.687386 | 0 | 67.772612 | 102.32312 | 9.5314 | 10.710547 | 20.715977 | 0 | 0 | 0 | 0 | 168.66 | 43.143236 | 24.596666 | 0 | 36.510684 | 10.710547 | 0 | 19.057379 | 0 | 67.772612 | 10.633577 | 14.949918 | 5.874051 | 5.630631 | 39.451993 | 42.444132 | 0.46272 | -1.638447 | 0 | -2.307465 | -1.679679 | 2.788731 | 0.5 | 32 | 6 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 6 | 14 | 11 | 0 | 0 | 0 | 1 | -0.4065 | 140.5776 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 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 |
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
|
3,735 | 11.950424 | 11.950424 | 0.008302 | -1.146338 | 0.457039 | 613.915 | 604.843 | 613.769651 | 108 | 0 | 0.337462 | -0.477583 | 0.477583 | 0.337462 | 1 | 1.5 | 1.9 | 126.914741 | 10.084864 | 2.269855 | -2.164432 | 2.351657 | -2.240594 | 14.115497 | -0.113757 | 2.330788 | 3.775166 | 616.42118 | 15.610366 | 10.305852 | 16.778347 | 9.21732 | 5.152926 | 8.389173 | 3.63241 | 6.868657 | 2.285967 | 5.522215 | 1.461953 | 5.849146 | -0.18 | 15,415.833653 | 17.870454 | 7.19527 | 3.524655 | 155.420152 | 15.740105 | 0 | 0 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 0 | 67.772612 | 17.541591 | 23.954654 | 19.490139 | 91.243663 | 0 | 5.316789 | 0 | 6.923737 | 12.364461 | 21.83745 | 0 | 0 | 10.633577 | 5.687386 | 0 | 67.772612 | 29.937864 | 4.794537 | 10.710547 | 27.639715 | 0 | 0 | 0 | 0 | 95.5 | 11.876485 | 19.490139 | 0 | 17.034083 | 16.397933 | 0 | 13.971409 | 0 | 67.772612 | 10.633577 | 0 | 1.250051 | 5.614603 | 34.615756 | 14.373478 | 0.596619 | -1.877322 | 0 | 0 | 1.323545 | 1.46327 | 0.181818 | 20 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 9 | 3 | 0 | 0 | 0 | 1 | 2.5166 | 99.2462 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I
|
3,736 | 14.225693 | 14.225693 | 0.008724 | -1.628464 | 0.035293 | 1,626.239 | 1,577.855 | 1,625.729347 | 376 | 0 | 0.253431 | -0.394135 | 0.394135 | 0.253431 | 0.38806 | 0.58209 | 0.746269 | 126.917797 | 10.040898 | 2.366873 | -2.286172 | 2.399001 | -2.486378 | 14.119197 | -0.125765 | 3.287124 | 2.861721 | 1,881.384803 | 51.358196 | 34.96103 | 47.90602 | 31.397628 | 19.171237 | 25.643732 | 14.213198 | 20.685693 | 9.876103 | 16.234711 | 5.829257 | 15.568504 | -0.84 | 49,022,930,602,200.62 | 62.278232 | 29.008206 | 15.109932 | 463.402133 | 92.345303 | 6.420822 | 0 | 11.814359 | 23.628719 | 0 | 28.767223 | 0 | 0 | 0 | 0 | 135.545224 | 21.235709 | 149.347592 | 90.045552 | 182.363075 | 0 | 21.267154 | 0 | 55.00405 | 76.750219 | 43.6749 | 0 | 0 | 31.066974 | 11.374773 | 0 | 135.545224 | 212.255036 | 9.589074 | 21.421094 | 47.852776 | 0 | 0 | 0 | 0 | 399.78 | 143.302185 | 90.045552 | 0 | 55.049672 | 0 | 9.799819 | 14.095344 | 135.545224 | 0 | 21.267154 | 0 | -0.072387 | 10.140785 | 85.884621 | 127.64071 | -1.343271 | -5.890884 | -5.642155 | -7.481589 | -6.773025 | 2.423862 | 0.513514 | 67 | 16 | 24 | 0 | 0 | 0 | 2 | 0 | 2 | 18 | 16 | 30 | 24 | 0 | 0 | 0 | 2 | -3.8943 | 286.3534 | 0 | 12 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I
|
3,737 | 12.415276 | 12.415276 | 0.152321 | -1.055892 | 0.160706 | 1,139.764 | 1,125.652 | 1,139.512024 | 182 | 0 | 0.337436 | -0.477584 | 0.477584 | 0.337436 | 0.617647 | 0.941176 | 1.235294 | 126.917795 | 10.12964 | 2.215733 | -2.139217 | 2.329192 | -2.171171 | 14.119144 | -0.117621 | 2.702746 | 1.940119 | 1,095.619514 | 25.739758 | 16.778335 | 29.723325 | 15.844019 | 9.259411 | 15.731906 | 6.722155 | 13.528416 | 4.354419 | 9.915048 | 2.776746 | 10.981343 | 0.7 | 12,679,316.288942 | 30.920951 | 14.018756 | 8.09818 | 276.313343 | 20.846632 | 0 | 0 | 11.814359 | 0 | 11.938611 | 9.589074 | 9.589074 | 0 | 0 | 0 | 160.519601 | 27.122372 | 29.64204 | 29.391204 | 170.672966 | 0 | 0 | 0 | 25.683286 | 10.633577 | 44.680731 | 0 | 0 | 10.633577 | 11.374773 | 0 | 135.545224 | 33.966025 | 9.589074 | 21.421094 | 46.399264 | 12.132734 | 0 | 0 | 0 | 132.8 | 11.938611 | 29.391204 | 0 | 35.782906 | 38.497145 | 7.140365 | 0 | 12.132734 | 90.363483 | 55.815318 | 0 | 3.609274 | 11.866858 | 47.860839 | 24.421024 | 1.246964 | -2.636565 | 3.408332 | 1.276607 | 0 | 0 | 0.2 | 34 | 4 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 14 | 9 | 0 | 0 | 0 | 2 | 6.8482 | 178.832 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
|
3,738 | 12.241233 | 12.241233 | 0.132059 | -1.070758 | 0.144878 | 1,215.815 | 1,197.671 | 1,215.528068 | 212 | 0 | 0.337436 | -0.477584 | 0.477584 | 0.337436 | 0.589744 | 0.923077 | 1.25641 | 126.917795 | 10.173424 | 2.214362 | -2.136715 | 2.325287 | -2.226453 | 14.119147 | -0.120882 | 2.820669 | 1.65864 | 1,180.059118 | 29.275292 | 19.417293 | 32.362283 | 18.344019 | 10.491462 | 16.963957 | 7.232592 | 14.038853 | 4.507072 | 10.067701 | 2.820298 | 11.024895 | 0.58 | 146,632,001.161875 | 35.774712 | 17.637568 | 10.976267 | 304.383863 | 35.057221 | 13.213764 | 0 | 11.814359 | 0 | 11.938611 | 9.589074 | 9.589074 | 0 | 0 | 0 | 147.677958 | 14.280729 | 56.069568 | 43.601792 | 170.672966 | 0 | 0 | 0 | 0 | 50.274869 | 44.680731 | 0 | 0 | 10.633577 | 11.374773 | 0 | 135.545224 | 73.607317 | 23.799663 | 21.421094 | 20.715977 | 12.132734 | 0 | 0 | 0 | 160.49 | 23.75297 | 29.391204 | 0 | 50.768195 | 32.795866 | 0 | 0 | 12.132734 | 135.545224 | 10.633577 | 14.210589 | 19.449663 | 11.751379 | 47.468616 | 24.190127 | 1.113787 | -2.992164 | 3.36426 | 0 | 0.207666 | 0 | 0.272727 | 39 | 4 | 11 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 4 | 17 | 14 | 0 | 0 | 0 | 2 | 5.3376 | 192.821 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
|
3,739 | 12.954469 | 12.954469 | 0.001581 | -1.210941 | 0.110049 | 807.114 | 782.922 | 806.864673 | 186 | 0 | 0.253135 | -0.394518 | 0.394518 | 0.253135 | 0.787879 | 1.212121 | 1.545455 | 126.914741 | 10.060609 | 2.315518 | -2.270784 | 2.376829 | -2.399053 | 14.115502 | -0.120948 | 2.789867 | 3.709167 | 819.292701 | 25.292164 | 17.093581 | 23.566076 | 15.546549 | 9.417723 | 12.65397 | 6.560496 | 9.796743 | 4.195723 | 7.375027 | 2.56 | 7.288323 | -0.42 | 8,370,571.54108 | 30.610694 | 14.859595 | 8.052111 | 229.70575 | 46.172651 | 6.606882 | 0 | 0 | 17.721539 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 67.772612 | 23.204451 | 55.983232 | 45.022776 | 91.181537 | 0 | 10.633577 | 0 | 12.207933 | 50.961707 | 21.83745 | 0 | 0 | 15.533487 | 5.687386 | 0 | 67.772612 | 106.630433 | 4.794537 | 10.710547 | 20.715977 | 0 | 0 | 0 | 0 | 199.89 | 56.357 | 34.809721 | 0 | 47.159105 | 0 | 4.89991 | 0 | 22.590871 | 45.181741 | 10.633577 | 10.213055 | 0.705264 | 5.410536 | 39.358137 | 60.801073 | 0.112975 | -2.164084 | 0 | -2.421882 | -3.275352 | 0 | 0.5 | 33 | 8 | 12 | 0 | 0 | 0 | 1 | 0 | 1 | 9 | 8 | 15 | 12 | 0 | 0 | 0 | 1 | -2.016 | 141.9692 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
|
3,740 | 13.434808 | 13.434808 | 0.012637 | -1.313589 | 0.195023 | 1,268.883 | 1,247.715 | 1,268.565851 | 232 | 0 | 0.337462 | -0.477583 | 0.477583 | 0.337462 | 0.72093 | 1.186047 | 1.674419 | 126.917795 | 10.067301 | 2.309859 | -2.236824 | 2.380118 | -2.358925 | 14.119179 | -0.116268 | 2.918773 | 2.504383 | 1,551.518419 | 32.919403 | 22.180238 | 35.125227 | 20.023957 | 11.60356 | 18.076055 | 8.280173 | 14.752668 | 5.611868 | 12.02742 | 3.477794 | 12.73461 | -0.4 | 768,087,005.53378 | 38.781382 | 16.952399 | 8.698571 | 326.955714 | 36.380119 | 0 | 0 | 11.814359 | 17.721539 | 5.969305 | 23.972686 | 4.794537 | 0 | 0 | 0 | 135.545224 | 34.704202 | 61.060946 | 38.980278 | 182.4252 | 0 | 15.950366 | 0 | 6.923737 | 44.008437 | 43.6749 | 0 | 0 | 26.167064 | 11.374773 | 0 | 135.545224 | 79.509997 | 9.589074 | 21.421094 | 48.355692 | 0 | 0 | 0 | 0 | 194.24 | 36.142781 | 33.87375 | 0 | 57.710557 | 16.397933 | 0 | 25.918991 | 45.181741 | 90.363483 | 21.267154 | 5.106527 | 1.762687 | 11.070985 | 77.589343 | 29.033756 | 0.528507 | -4.139638 | 0 | 0 | 0.414737 | 2.959623 | 0.25 | 43 | 6 | 13 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 6 | 19 | 10 | 0 | 0 | 0 | 2 | 3.4453 | 209.0014 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I
|
3,741 | 12.949494 | 12.949494 | 0.031563 | -1.256091 | 0.139865 | 791.115 | 766.923 | 790.869759 | 180 | 0 | 0.253135 | -0.394544 | 0.394544 | 0.253135 | 0.875 | 1.375 | 1.8125 | 126.914741 | 10.059133 | 2.315323 | -2.282809 | 2.378371 | -2.403191 | 14.115502 | -0.116546 | 2.741271 | 3.743479 | 855.49417 | 24.585057 | 16.939261 | 23.411756 | 15.008544 | 9.247942 | 12.484189 | 6.532505 | 9.768752 | 4.108352 | 7.287656 | 2.553586 | 7.281909 | -0.38 | 4,788,183.740349 | 29.651626 | 14.119001 | 7.56806 | 224.911516 | 41.066124 | 0 | 0 | 5.90718 | 11.814359 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 67.772612 | 23.583432 | 62.527989 | 39.916249 | 91.181537 | 0 | 10.633577 | 0 | 19.13167 | 44.354825 | 21.83745 | 0 | 0 | 15.533487 | 5.687386 | 0 | 67.772612 | 94.917024 | 4.794537 | 10.710547 | 27.639715 | 0 | 0 | 0 | 0 | 179.66 | 43.143236 | 29.703194 | 0 | 46.625623 | 7.140365 | 0 | 11.823647 | 0 | 67.772612 | 10.633577 | 10.213055 | 0.919764 | 5.559421 | 39.356824 | 51.753064 | 0.353634 | -1.716819 | 0 | -2.43819 | -0.761033 | 0 | 0.5 | 32 | 7 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 7 | 14 | 11 | 0 | 0 | 0 | 1 | -0.9884 | 140.5574 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I
|
3,742 | 10.420375 | 10.420375 | 0.182389 | -0.754369 | 0.777085 | 189.214 | 178.126 | 189.078979 | 72 | 0 | 0.303179 | -0.481222 | 0.481222 | 0.303179 | 1.357143 | 2.142857 | 2.928571 | 16.365133 | 10.094531 | 2.039675 | -1.946113 | 2.181485 | -1.960076 | 5.830709 | -0.136463 | 2.577165 | 2.29077 | 459.0104 | 9.966255 | 7.656427 | 7.656427 | 6.770857 | 4.539538 | 4.539538 | 3.253236 | 3.253236 | 2.283123 | 2.283123 | 1.580054 | 1.580054 | -1.77 | 2,461.192503 | 8.811833 | 3.53637 | 1.61503 | 81.37281 | 10.090506 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 18.199101 | 18.05064 | 23.52059 | 0 | 9.901065 | 16.87223 | 0 | 4.983979 | 0 | 12.841643 | 0 | 36.025763 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 11.215359 | 0 | 11.984273 | 30.462312 | 0 | 10.902925 | 0 | 53.09 | 5.969305 | 4.794537 | 0 | 6.420822 | 6.420822 | 16.466376 | 0 | 0 | 30.462312 | 4.983979 | 5.106527 | 0 | 0 | 13.539332 | 9.693379 | 2.135082 | -0.754369 | 7.905622 | 2.64762 | 0 | 0 | 0.181818 | 14 | 2 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 3 | 3 | 0 | 0 | 0 | 2 | 2.1851 | 54.2555 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
|
3,743 | 12.205541 | 12.205541 | 0.049815 | -0.049815 | 0.719754 | 280.323 | 264.195 | 280.109944 | 106 | 0 | 0.192821 | -0.490877 | 0.490877 | 0.192821 | 1 | 1.761905 | 2.47619 | 16.488366 | 10.118306 | 2.081094 | -2.098821 | 2.246637 | -2.058997 | 5.795817 | 0.242252 | 2.468318 | 2.146952 | 816.736205 | 14.819626 | 11.998248 | 11.998248 | 10.13103 | 6.932967 | 6.932967 | 5.165498 | 5.165498 | 3.130731 | 3.130731 | 2.22556 | 2.22556 | -2.55 | 73,210.32591 | 13.433854 | 5.444483 | 2.817473 | 122.344872 | 9.154014 | 17.092779 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 25.980209 | 17.696186 | 11.490191 | 9.154014 | 10.969244 | 0 | 0 | 0 | 19.951441 | 0 | 64.820631 | 0 | 17.073211 | 10.165653 | 0 | 5.749512 | 0 | 6.103966 | 0 | 0 | 13.847474 | 63.808992 | 0 | 22.292943 | 0 | 39.44 | 0 | 4.794537 | 0 | 11.532757 | 22.479004 | 5.563451 | 6.066367 | 18.199101 | 44.17931 | 0 | 9.154014 | 11.516596 | 0 | 12.205541 | 0.560914 | 1.372578 | 1.264499 | 16.41959 | 0.075443 | 3.918173 | 0 | 0.166667 | 21 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 4.2472 | 83.684 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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 |
CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3
|
3,744 | 12.584593 | 12.584593 | 0.002118 | -0.572452 | 0.666103 | 332.464 | 302.224 | 332.22202 | 132 | 0 | 0.315556 | -0.461346 | 0.461346 | 0.315556 | 1.208333 | 1.791667 | 2.291667 | 16.545115 | 9.938015 | 2.534003 | -2.493113 | 2.436514 | -2.619802 | 5.780608 | -0.967649 | 2.740209 | 1.664558 | 557.50651 | 17.319626 | 15.01996 | 15.01996 | 11.462581 | 9.182461 | 9.182461 | 7.876699 | 7.876699 | 6.541156 | 6.541156 | 4.819631 | 4.819631 | -1.39 | 286,965.627287 | 17.433592 | 6.84875 | 2.975538 | 144.568037 | 14.326421 | 12.021872 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 19.410926 | 25.683286 | 31.780076 | 19.120958 | 5.969305 | 0 | 0 | 0 | 69.678156 | 13.654554 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 53.442906 | 9.5314 | 0 | 51.012118 | 30.331835 | 0 | 0 | 0 | 46.53 | 5.917906 | 9.901065 | 0 | 18.680154 | 18.125522 | 22.888126 | 12.841643 | 0 | 30.331835 | 20.895146 | 4.736863 | 6.96493 | 0 | 12.584593 | 9.647626 | 0.825538 | -0.856017 | 11.214244 | 4.357741 | 4.39474 | 2.366605 | 0.65 | 24 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 1 | 4 | 5 | 0 | 2 | 2 | 3 | 2.8541 | 93.5132 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
|
3,745 | 12.561579 | 12.561579 | 0.029123 | -0.029123 | 0.719754 | 280.323 | 264.195 | 280.109944 | 106 | 0 | 0.199993 | -0.490877 | 0.490877 | 0.199993 | 1.047619 | 1.809524 | 2.52381 | 16.488327 | 10.058812 | 2.096456 | -2.09675 | 2.229821 | -2.069929 | 5.820903 | 0.242236 | 2.476317 | 2.120978 | 816.736205 | 14.819626 | 11.998248 | 11.998248 | 10.147867 | 6.92587 | 6.92587 | 5.169099 | 5.169099 | 3.202651 | 3.202651 | 2.271088 | 2.271088 | -2.55 | 75,567.304552 | 13.433854 | 5.444483 | 2.676445 | 122.344872 | 9.154014 | 17.595695 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 31.54366 | 6.066367 | 17.053642 | 9.154014 | 10.969244 | 0 | 0 | 0 | 19.951441 | 0 | 65.017427 | 0 | 16.876415 | 10.165653 | 0 | 5.749512 | 0 | 6.103966 | 0 | 0 | 13.847474 | 64.005788 | 0 | 22.096147 | 0 | 39.44 | 0 | 4.794537 | 0 | 11.532757 | 22.282208 | 5.563451 | 6.263163 | 18.199101 | 44.17931 | 0 | 9.154014 | 11.235255 | 0 | 12.561579 | 0.562462 | 1.937651 | 0.701955 | 14.825696 | 1.594313 | 3.914423 | 0 | 0.166667 | 21 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 4.2472 | 83.684 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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 |
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
|
3,746 | 11.347731 | 11.347731 | 0.1425 | -0.1425 | 0.672265 | 179.223 | 166.119 | 179.105862 | 70 | 0 | 0.264991 | -0.287212 | 0.287212 | 0.264991 | 1.384615 | 2 | 2.538462 | 16.153188 | 10.249364 | 2.02753 | -2.086832 | 1.937693 | -2.41108 | 5.930875 | 0.092734 | 2.153613 | 2.497784 | 271.44812 | 9.681798 | 7.742213 | 7.742213 | 6.198377 | 4.157915 | 4.157915 | 2.989051 | 2.989051 | 1.416884 | 1.416884 | 0.785342 | 0.785342 | -1.42 | 895.903098 | 9.666356 | 4.567743 | 3.208672 | 77.342202 | 0 | 0 | 0 | 0 | 5.90718 | 0 | 15.204307 | 5.425791 | 0 | 0 | 0 | 25.980209 | 23.998979 | 0 | 4.794537 | 5.90718 | 0 | 15.835561 | 0 | 19.889315 | 0 | 30.089873 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 16.932999 | 0 | 0 | 24.205463 | 24.526421 | 0 | 0 | 0 | 54.02 | 0 | 4.794537 | 0 | 11.949021 | 5.563451 | 0 | 0 | 24.526421 | 13.847474 | 15.835561 | 0 | 0 | 0 | 15.170335 | 0 | 6.005583 | -0.1425 | 3.555636 | 3.175174 | 3.902438 | 0 | 0.333333 | 13 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 1 | 0.7244 | 49.9749 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 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 |
CC(C)NNC(=O)C1=CC=NC=C1
|
3,747 | 13.360507 | 13.360507 | 0.201511 | -0.479614 | 0.586744 | 428.54 | 400.316 | 428.23246 | 164 | 0 | 0.255681 | -0.293991 | 0.293991 | 0.255681 | 1.03125 | 1.78125 | 2.46875 | 16.157712 | 9.96907 | 2.48726 | -2.225292 | 2.398838 | -2.401716 | 6.079013 | -0.130988 | 3.57549 | 1.383609 | 1,113.598605 | 21.968045 | 18.419973 | 18.419973 | 15.699439 | 11.529244 | 11.529244 | 8.739491 | 8.739491 | 6.601482 | 6.601482 | 4.87604 | 4.87604 | -3.35 | 44,096,039.757309 | 20.547005 | 8.648957 | 3.720411 | 187.503378 | 0 | 11.374545 | 0 | 5.824404 | 5.90718 | 0 | 14.686852 | 0 | 5.213385 | 10.197364 | 74.717139 | 41.166204 | 11.984273 | 6.544756 | 4.794537 | 11.7428 | 0 | 25.524044 | 4.992405 | 63.95317 | 0 | 54.094388 | 0 | 22.514759 | 0 | 0 | 0 | 0 | 42.805768 | 11.339294 | 0 | 57.43294 | 53.523341 | 0 | 22.514759 | 0 | 87.13 | 5.538925 | 4.794537 | 0 | 5.90718 | 12.369161 | 73.035177 | 0 | 0 | 23.099011 | 57.879706 | 4.992405 | 0 | 0 | 20.298826 | 14.466062 | 3.68808 | 1.753601 | 16.440255 | 7.011854 | 2.757988 | 0 | 0.4 | 32 | 1 | 7 | 1 | 1 | 2 | 2 | 1 | 3 | 5 | 1 | 7 | 7 | 1 | 0 | 1 | 5 | 4.7774 | 123.7587 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 5 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 |
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
|
3,748 | 13.581173 | 13.581173 | 0.095133 | -1.863974 | 0.355956 | 586.689 | 548.385 | 586.279135 | 226 | 0 | 0.414728 | -0.458198 | 0.458198 | 0.414728 | 1.069767 | 1.837209 | 2.55814 | 16.557199 | 9.856923 | 2.45191 | -2.393221 | 2.404968 | -2.483057 | 5.900349 | -0.17184 | 3.406014 | 1.163284 | 1,685.119955 | 29.87974 | 24.856449 | 24.856449 | 20.817049 | 15.654706 | 15.654706 | 12.23591 | 12.23591 | 9.965617 | 9.965617 | 7.470644 | 7.470644 | -3.76 | 8,813,764,337.667715 | 28.036227 | 10.749004 | 4.534533 | 249.755563 | 28.947172 | 12.356394 | 5.601051 | 0 | 5.559267 | 12.062545 | 4.794537 | 14.573053 | 0 | 0 | 20.268296 | 81.443362 | 35.644481 | 29.012765 | 24.169328 | 22.96547 | 0 | 19.350898 | 0 | 83.587756 | 26.179026 | 56.873078 | 0 | 17.137368 | 10.29613 | 4.794537 | 5.749512 | 0 | 68.740837 | 34.704911 | 0 | 74.62621 | 29.060005 | 0 | 22.290781 | 0 | 114.2 | 11.570356 | 19.490139 | 0 | 24.680211 | 60.361202 | 34.871471 | 32.351978 | 23.623571 | 17.032644 | 11.823647 | 14.457704 | 12.71627 | 0 | 48.533878 | 12.035384 | 2.384836 | -0.2656 | 7.767862 | 6.261552 | 7.649151 | 0 | 0.515152 | 43 | 1 | 10 | 0 | 4 | 4 | 1 | 2 | 3 | 9 | 1 | 10 | 4 | 0 | 2 | 2 | 7 | 4.0911 | 159.9458 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 2 | 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 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
|
3,749 | 11.625644 | 11.625644 | 0.056914 | -1.04535 | 0.145994 | 486.737 | 436.337 | 486.37091 | 198 | 0 | 0.145205 | -0.396376 | 0.396376 | 0.145205 | 1.2 | 1.885714 | 2.485714 | 16.294326 | 9.53112 | 2.545081 | -2.542377 | 2.549567 | -2.563554 | 5.735767 | -0.146308 | 2.803037 | 2.283285 | 857.208911 | 26.440947 | 23.232652 | 23.232652 | 16.373393 | 13.481064 | 13.481064 | 12.062493 | 12.062493 | 9.621722 | 9.621722 | 6.56674 | 6.56674 | -1.49 | 23,211,617.000458 | 29.738458 | 12.16552 | 6.263352 | 213.461663 | 15.319582 | 6.286161 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 61.794606 | 95.464607 | 17.939778 | 12.207933 | 20.114119 | 6.286161 | 0 | 0 | 28.583699 | 99.012963 | 13.213764 | 46.596499 | 0 | 0 | 0 | 0 | 0 | 0 | 40.420557 | 4.794537 | 28.583699 | 93.411912 | 46.596499 | 0 | 0 | 0 | 77.76 | 11.016041 | 20.114119 | 0 | 24.54666 | 49.513025 | 24.700908 | 11.146209 | 0 | 13.847474 | 58.922766 | 0 | 0 | 0 | 11.625644 | 31.705545 | 2.773574 | 0.921763 | 0 | 14.919382 | 14.970759 | 0 | 0.709677 | 35 | 3 | 4 | 2 | 0 | 2 | 0 | 0 | 0 | 4 | 3 | 4 | 10 | 1 | 0 | 1 | 2 | 6.3252 | 144.8904 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC=C(C(C1(C)C)C=CC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)CO)C)C
|
3,750 | 5.994742 | 5.994742 | 0.040317 | 0.040317 | 0.81381 | 256.096 | 249.04 | 255.007851 | 82 | 0 | 0.224876 | -0.367629 | 0.367629 | 0.224876 | 0.9375 | 1.5625 | 2.1875 | 35.496787 | 10.185393 | 2.091386 | -2.041446 | 2.280226 | -2.03924 | 6.347544 | 1.086428 | 2.199469 | 2.617551 | 523.167709 | 11.706742 | 7.984321 | 9.496179 | 7.558551 | 4.284989 | 5.040918 | 2.999583 | 3.843219 | 1.839313 | 2.403998 | 1.198675 | 1.572842 | -1.59 | 4,025.027912 | 10.912299 | 4.112336 | 2.150428 | 101.433755 | 11.467335 | 0 | 5.824404 | 11.896679 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 23.20188 | 18.199101 | 10.586085 | 5.022633 | 0 | 35.098558 | 0 | 14.951936 | 0 | 0 | 11.467335 | 28.244368 | 0 | 11.387856 | 11.467335 | 11.896679 | 0 | 23.20188 | 14.951936 | 0 | 0 | 0 | 18.199101 | 10.045267 | 11.387856 | 0 | 90.71 | 0 | 0 | 0 | 11.896679 | 21.433123 | 0 | 0 | 18.199101 | 0 | 14.951936 | 34.669215 | 0 | 11.848713 | 11.546479 | 0.991995 | 11.497999 | 0.383874 | 4.953162 | 0 | 0 | 0 | 0 | 16 | 4 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 2 | 7 | 1 | 0 | 0 | 0 | 2 | 2.0098 | 64.1078 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl
|
3,751 | 12.946917 | 12.946917 | 0.525642 | -1.484341 | 0.740782 | 349.386 | 330.234 | 349.131408 | 132 | 0 | 0.172434 | -0.384179 | 0.384179 | 0.172434 | 0.807692 | 1.384615 | 2.115385 | 16.300031 | 9.705494 | 2.497574 | -2.341864 | 2.389733 | -2.506189 | 6.084239 | -0.149252 | 2.984018 | 1.800941 | 991.673541 | 18.421921 | 14.241041 | 14.241041 | 12.502908 | 8.529092 | 8.529092 | 6.772933 | 6.772933 | 5.249067 | 5.249067 | 3.958794 | 3.958794 | -2.76 | 1,188,295.714092 | 16.694677 | 6.196235 | 2.397759 | 150.049569 | 14.780154 | 12.207933 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 48.530937 | 17.19327 | 24.14744 | 11.835812 | 19.802129 | 22.469415 | 0 | 4.5671 | 7.047672 | 24.043745 | 0 | 71.92105 | 0 | 0 | 0 | 0 | 0 | 0 | 38.554577 | 16.636746 | 0 | 22.962715 | 60.794147 | 0 | 10.902925 | 0 | 79.53 | 35.610235 | 19.802129 | 0 | 0 | 11.126903 | 10.902925 | 0 | 36.528679 | 35.88024 | 0 | 0 | 1.851992 | 0 | 25.786227 | 22.087047 | 2.002688 | -3.155529 | 16.126907 | -1.209789 | 0 | 1.84379 | 0.238095 | 26 | 2 | 5 | 1 | 0 | 1 | 2 | 1 | 3 | 5 | 2 | 5 | 2 | 1 | 0 | 1 | 4 | 1.9193 | 96.8706 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C=C(C2=CC=CC=C21)C3C(C(=O)C(C(C3=O)O)C4=CC=CC=C4)O
|
3,752 | 12.626448 | 12.626448 | 0.4789 | -1.486573 | 0.891479 | 326.348 | 308.204 | 326.115424 | 124 | 0 | 0.172353 | -0.496768 | 0.496768 | 0.172353 | 0.75 | 1.208333 | 1.666667 | 16.465358 | 9.706046 | 2.490253 | -2.344352 | 2.365796 | -2.506241 | 6.067865 | -0.149298 | 2.618298 | 1.950112 | 738.112281 | 17.26722 | 13.124726 | 13.124726 | 11.540913 | 7.667787 | 7.667787 | 5.833598 | 5.833598 | 4.461148 | 4.461148 | 3.172399 | 3.172399 | -2.5 | 316,499.8251 | 16.361023 | 6.549149 | 2.723753 | 139.062318 | 14.949918 | 17.957445 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 42.464569 | 23.259637 | 0 | 18.94561 | 24.538992 | 11.56649 | 0 | 0 | 0 | 24.043745 | 7.109798 | 65.724207 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 41.097275 | 9.589074 | 0 | 22.962715 | 54.597304 | 0 | 0 | 0 | 83.83 | 35.610235 | 19.802129 | 0 | 0 | 16.876415 | 0 | 7.109798 | 54.597304 | 0 | 0 | 4.736863 | 5.063579 | 0 | 25.228095 | 20.830005 | 1.002586 | -2.608944 | 15.093217 | -2.963053 | 0 | 1.521183 | 0.263158 | 24 | 2 | 5 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 2 | 5 | 3 | 1 | 0 | 1 | 3 | 1.4362 | 86.9456 | 0 | 2 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)C2C(C(=O)C(C(C2=O)O)C3=CC=CC=C3)O
|
3,753 | 12.428253 | 12.428253 | 0.083608 | -1.721468 | 0.122643 | 569.609 | 526.265 | 569.290822 | 228 | 0 | 0.249972 | -0.387541 | 0.387541 | 0.249972 | 1.025641 | 1.666667 | 2.25641 | 16.721141 | 9.829534 | 2.527274 | -2.490737 | 2.322108 | -2.697355 | 5.806402 | -0.330012 | 2.887094 | 1.839343 | 811.394 | 29.231322 | 21.815118 | 21.815118 | 18.264494 | 12.789926 | 12.789926 | 10.502038 | 10.502038 | 7.495958 | 7.495958 | 5.222676 | 5.222676 | -1.13 | 192,017,100.411481 | 32.385388 | 13.2348 | 6.854916 | 224.680278 | 82.527723 | 60.536748 | 12.580053 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 20.392231 | 19.131354 | 18.690564 | 59.487681 | 5.90718 | 0 | 10.633577 | 17.201002 | 104.586883 | 26.744067 | 0 | 0 | 0 | 27.83458 | 0 | 0 | 0 | 159.639262 | 23.741989 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 297.72 | 97.149504 | 40.540229 | 0 | 26.117216 | 0 | 0 | 13.971409 | 0 | 0 | 10.633577 | 36.148454 | 22.723028 | 0 | 12.428253 | 78.54824 | 15.752574 | -0.85653 | -2.915937 | -16.25354 | 0.633671 | 1.523575 | 0.954545 | 39 | 15 | 17 | 1 | 2 | 3 | 0 | 0 | 0 | 16 | 12 | 17 | 9 | 1 | 2 | 3 | 3 | -7.5244 | 130.2912 | 0 | 7 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O
|
3,754 | 12.003541 | 12.003541 | 0.099599 | -0.199444 | 0.728702 | 235.674 | 225.594 | 235.05124 | 82 | 0 | 0.226776 | -0.394217 | 0.394217 | 0.226776 | 1.5625 | 2.3125 | 3.0625 | 35.495705 | 9.922229 | 2.340562 | -2.196103 | 2.322433 | -2.277907 | 6.507418 | 0.101932 | 2.600746 | 2.401846 | 580.295301 | 11.447229 | 8.749554 | 9.505483 | 7.609061 | 5.042864 | 5.420828 | 4.025959 | 4.403923 | 3.052047 | 3.434654 | 2.319941 | 2.560015 | -1.55 | 6,845.163935 | 9.660078 | 2.979955 | 0.99757 | 97.403866 | 10.300767 | 11.390967 | 0 | 5.783245 | 0 | 0 | 9.786942 | 0 | 0 | 0 | 11.60094 | 11.984273 | 25.352723 | 10.743971 | 4.794537 | 23.09587 | 0 | 4.5671 | 17.773744 | 6.420822 | 6.544756 | 33.747 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 22.606786 | 13.468494 | 0 | 21.615368 | 21.918574 | 0 | 0 | 0 | 60.38 | 0 | 4.794537 | 0 | 11.480284 | 22.982656 | 17.547725 | 0 | 0 | 17.811615 | 4.992405 | 17.334607 | 1.809552 | 6.06472 | 16.365393 | 0.295972 | 9.09119 | -0.199444 | 0 | 2.809566 | 0.697894 | 1.842935 | 0.272727 | 16 | 2 | 4 | 1 | 1 | 2 | 0 | 1 | 1 | 4 | 1 | 5 | 0 | 0 | 0 | 0 | 3 | 0.9757 | 61.9179 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 |
CN1C=C2CCN=C3C2=C1C(=O)C(=C3Cl)N
|
3,755 | 13.119221 | 13.119221 | 0.178703 | -2.222042 | 0.316073 | 480.466 | 452.242 | 480.163162 | 186 | 0 | 0.347712 | -0.466789 | 0.466789 | 0.347712 | 1.176471 | 1.852941 | 2.470588 | 16.623327 | 9.375245 | 2.852769 | -2.673371 | 2.720856 | -2.799836 | 5.958884 | -0.29765 | 3.079807 | 1.796008 | 1,020.386559 | 24.955301 | 19.217993 | 19.217993 | 15.882677 | 11.248744 | 11.248744 | 10.379642 | 10.379642 | 9.124764 | 9.124764 | 7.990844 | 7.990844 | -2.34 | 31,952,091.369918 | 23.404132 | 7.094265 | 2.404416 | 194.532189 | 34.267034 | 18.311899 | 5.783245 | 11.705017 | 0 | 17.907916 | 9.589074 | 9.589074 | 0 | 0 | 12.496842 | 25.338485 | 23.671624 | 25.738552 | 53.445183 | 23.691161 | 0 | 0 | 28.583699 | 63.312916 | 13.71668 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 88.848305 | 38.125601 | 28.583699 | 27.192033 | 11.649125 | 0 | 0 | 0 | 165.89 | 88.395743 | 34.497731 | 0 | 13.027704 | 5.573105 | 14.033535 | 6.07602 | 13.847474 | 0 | 0 | 18.947452 | 21.984064 | 0 | 50.892832 | 34.03898 | -4.232153 | -6.117362 | 0 | -6.103566 | 4.211788 | 1.075416 | 0.73913 | 34 | 3 | 11 | 3 | 2 | 5 | 0 | 0 | 0 | 11 | 3 | 11 | 2 | 2 | 2 | 4 | 5 | -1.3442 | 108.5444 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 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 | 3 | 4 | 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 |
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
|
3,756 | 11.909028 | 11.909028 | 0.314909 | -0.335642 | 0.781641 | 222.248 | 208.136 | 222.111676 | 86 | 0 | 0.331978 | -0.338721 | 0.338721 | 0.331978 | 1.4375 | 2.125 | 2.75 | 16.161358 | 10.205836 | 2.126768 | -2.098888 | 2.037576 | -2.384939 | 5.682247 | 0.499942 | 2.694122 | 2.859441 | 632.28694 | 11.869879 | 9.519945 | 9.519945 | 7.519745 | 5.149546 | 5.149546 | 4.252339 | 4.252339 | 2.459056 | 2.459056 | 1.705042 | 1.705042 | -1.85 | 5,116.136821 | 10.660625 | 3.622232 | 1.461383 | 91.54887 | 4.983979 | 5.516701 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 13.847474 | 5.917906 | 13.592428 | 6.32732 | 0 | 11.163878 | 0 | 19.102156 | 12.965578 | 20.392231 | 0 | 27.165405 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.102156 | 13.592428 | 5.917906 | 13.847474 | 15.916394 | 0 | 11.163878 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 23.62654 | 4.5671 | 17.942092 | 0 | 13.847474 | 9.967957 | 0 | 2.625787 | 0 | 30.429527 | 0 | 0.153108 | 0.314909 | 0 | 1.43287 | 4.569818 | 1.473981 | 0.5 | 16 | 1 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 1 | 6 | 2 | 0 | 0 | 0 | 2 | 0.0793 | 60.4327 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 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 |
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
|
3,757 | 11.552106 | 11.552106 | 0.266724 | -0.30761 | 0.780777 | 231.255 | 218.151 | 231.100777 | 88 | 0 | 0.287061 | -0.360911 | 0.360911 | 0.287061 | 1.352941 | 2.117647 | 2.764706 | 16.460164 | 10.211255 | 2.089575 | -2.044697 | 2.004165 | -2.364677 | 5.912442 | 0.092276 | 2.771744 | 1.811845 | 493.461665 | 12.087576 | 9.434919 | 9.434919 | 8.25402 | 5.25957 | 5.25957 | 3.616079 | 3.616079 | 2.197861 | 2.197861 | 1.359843 | 1.359843 | -2.14 | 11,452.846198 | 11.348512 | 5.267646 | 3.154499 | 98.78004 | 4.523095 | 5.760247 | 5.693928 | 0 | 5.90718 | 0 | 10.220329 | 5.425791 | 0 | 0 | 35.488499 | 12.487189 | 12.611123 | 0 | 9.317632 | 5.90718 | 0 | 16.008246 | 0 | 13.468494 | 0 | 53.415829 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 11.063843 | 6.544756 | 6.923737 | 21.812164 | 40.921297 | 0 | 0 | 0 | 67.16 | 0 | 4.794537 | 0 | 11.601108 | 12.305004 | 5.563451 | 0 | 12.990104 | 30.331835 | 16.008246 | 4.523095 | 4.811627 | 0 | 11.552106 | 3.61431 | 6.731191 | 0.301843 | 11.359368 | 0 | 2.296221 | 0 | 0.166667 | 17 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 5 | 4 | 0 | 0 | 0 | 2 | 1.41762 | 61.9879 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 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 | 0 | 0 |
CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2
|
3,758 | 6.367262 | 6.367262 | 0.26074 | -0.313605 | 0.461691 | 416.135 | 402.023 | 413.986024 | 130 | 0 | 0.102253 | -0.36681 | 0.36681 | 0.102253 | 1 | 1.76 | 2.4 | 35.499021 | 10.094597 | 2.18021 | -2.208035 | 2.321252 | -2.125974 | 6.357617 | 0.028103 | 3.064299 | 1.857108 | 832.037333 | 17.81119 | 13.00225 | 16.025965 | 12.041714 | 7.495191 | 9.007049 | 5.425171 | 7.083207 | 3.735754 | 5.006398 | 2.443814 | 3.480557 | -1.23 | 599,588.301611 | 18.557796 | 8.434163 | 4.688935 | 165.605808 | 9.303963 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 58.536494 | 24.265468 | 43.611123 | 19.478958 | 4.736863 | 46.40376 | 0 | 9.551078 | 0 | 19.255605 | 0 | 86.336646 | 0 | 0 | 0 | 0 | 0 | 46.40376 | 9.551078 | 17.888501 | 0 | 17.230869 | 55.11921 | 20.090533 | 0 | 0 | 27.05 | 0 | 0 | 0 | 12.710848 | 26.63529 | 11.126903 | 0 | 42.855999 | 16.83031 | 4.983979 | 51.140623 | 8.045336 | 24.832039 | 4.063054 | 2.249368 | 1.578234 | 0 | 10.715192 | 4.988751 | 0.805803 | 0 | 0.166667 | 25 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 7 | 6 | 0 | 0 | 0 | 3 | 6.4548 | 102.681 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 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=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
|
3,759 | 12.647824 | 12.647824 | 0.033856 | -0.699065 | 0.488213 | 420.461 | 396.269 | 420.157288 | 160 | 0 | 0.189091 | -0.507822 | 0.507822 | 0.189091 | 1.032258 | 1.774194 | 2.451613 | 16.494679 | 9.916097 | 2.348028 | -2.285744 | 2.530833 | -2.150725 | 5.838404 | 0.237454 | 2.657899 | 2.060838 | 1,270.059419 | 22.446865 | 17.814944 | 17.814944 | 14.667612 | 9.999564 | 9.999564 | 8.216997 | 8.216997 | 5.224653 | 5.224653 | 3.758518 | 3.758518 | -3.67 | 6,838,618.878802 | 20.596647 | 7.541335 | 3.542543 | 179.251586 | 24.473596 | 46.18596 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 17.222229 | 52.324525 | 17.696186 | 11.126903 | 24.473596 | 0 | 0 | 0 | 0 | 40.219737 | 0 | 68.913948 | 0 | 45.645445 | 10.165653 | 0 | 22.998047 | 0 | 15.319582 | 6.420822 | 0 | 44.925818 | 56.775406 | 0 | 22.647398 | 0 | 100.13 | 6.103966 | 20.114119 | 0 | 45.985298 | 22.636662 | 11.146209 | 18.199101 | 6.066367 | 39.846989 | 0 | 9.154014 | 12.102532 | 0 | 12.647824 | 31.99222 | 2.7439 | 0.335105 | 5.870759 | 3.201905 | 7.605756 | 0 | 0.24 | 31 | 3 | 6 | 1 | 2 | 3 | 1 | 0 | 1 | 6 | 3 | 6 | 3 | 0 | 0 | 0 | 4 | 5.4368 | 117.9654 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=CCC1=C(C2=C(C3=C(C4=C(C=C(C=C4)O)OC3C=C(C)C)OC2=CC1=O)O)O)C
|
3,760 | 10.189259 | 10.189259 | 0.070423 | -0.700093 | 0.59222 | 239.315 | 218.147 | 239.152144 | 96 | 0 | 0.157262 | -0.50426 | 0.50426 | 0.157262 | 1.176471 | 1.823529 | 2.294118 | 16.303643 | 9.989884 | 2.200636 | -2.251677 | 2.290611 | -2.383766 | 5.410077 | 0.120895 | 2.28135 | 2.852399 | 365.682249 | 12.999636 | 10.512849 | 10.512849 | 7.951596 | 5.912861 | 5.912861 | 4.529098 | 4.529098 | 2.709357 | 2.709357 | 1.817149 | 1.817149 | -1.26 | 4,813.649063 | 13.803532 | 5.887784 | 3.610932 | 101.918561 | 20.636371 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26.837579 | 24.117007 | 12.083682 | 6.103966 | 15.319582 | 0 | 0 | 5.316789 | 0 | 45.379681 | 0 | 23.762553 | 0 | 11.499024 | 5.316789 | 0 | 11.499024 | 0 | 27.403264 | 0 | 0 | 38.859451 | 18.199101 | 0 | 0 | 0 | 72.72 | 6.103966 | 15.319582 | 0 | 23.582705 | 5.563451 | 6.420822 | 12.132734 | 6.066367 | 20.771212 | 5.316789 | 0 | 0 | 0 | 0 | 32.080248 | 0.5975 | -0.382623 | 4.601527 | 0.078662 | 6.024686 | 0 | 0.538462 | 17 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 4 | 5 | 0 | 0 | 0 | 1 | 1.9078 | 67.0821 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 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 |
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C
|
3,761 | 11.219213 | 11.219213 | 2.921682 | -4.946443 | 0.472871 | 184.491 | 182.475 | 183.971433 | 62 | 0 | 0.42843 | -0.293544 | 0.42843 | 0.293544 | 1.2 | 1.6 | 1.7 | 35.495762 | 10.695384 | 2.405001 | -2.121453 | 2.263938 | -2.273934 | 6.197368 | -0.245593 | 1.602158 | 3.734824 | 101.556411 | 8.361807 | 4.330736 | 5.086665 | 4.337223 | 1.98168 | 2.418116 | 1.254395 | 1.650787 | 0.479693 | 0.829998 | 0.167467 | 0.245228 | -0.1 | 76.903591 | 9.9 | 3.337834 | 3.837557 | 57.713624 | 0 | 0 | 0 | 5.563148 | 0 | 12.787804 | 4.736863 | 0 | 21.952075 | 0 | 11.60094 | 0 | 0 | 0 | 26.688938 | 11.60094 | 0 | 0 | 0 | 18.350952 | 0 | 0 | 0 | 0 | 0 | 21.952075 | 0 | 11.60094 | 18.350952 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 9.23 | 18.350952 | 21.952075 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.337803 | 0 | 58.597099 | 4.324691 | 0 | 0 | -2.9375 | 0 | 0 | -4.946443 | -3.510069 | 0 | 1 | 10 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 7 | 2 | 0 | 0 | 0 | 0 | 2.3528 | 22.785 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C(F)(F)F)(OC(F)F)Cl
|
3,762 | 12.450133 | 12.450133 | 0.111488 | -0.111488 | 0.775103 | 268.268 | 256.172 | 268.073559 | 100 | 0 | 0.199993 | -0.507966 | 0.507966 | 0.199993 | 1.1 | 1.85 | 2.55 | 16.465882 | 10.055357 | 2.09362 | -2.043014 | 2.235224 | -2.041697 | 5.821756 | 0.414068 | 2.482774 | 2.209024 | 815.994751 | 14.11252 | 10.790761 | 10.790761 | 9.685872 | 6.078006 | 6.078006 | 4.387465 | 4.387465 | 3.160084 | 3.160084 | 2.075862 | 2.075862 | -2.75 | 49,486.652699 | 12.292334 | 4.735394 | 2.010112 | 114.409222 | 14.260541 | 23.345207 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 29.82892 | 6.066367 | 18.059473 | 14.260541 | 10.969244 | 0 | 0 | 0 | 0 | 7.109798 | 58.95106 | 0 | 22.625927 | 10.165653 | 0 | 11.499024 | 0 | 12.216325 | 0 | 0 | 0 | 57.939421 | 0 | 22.096147 | 0 | 59.67 | 0 | 9.901065 | 0 | 11.178302 | 27.845659 | 0 | 18.395897 | 37.441633 | 0 | 0 | 9.154014 | 10.608645 | 0 | 12.450133 | 9.783506 | 1.535561 | 0.793238 | 11.508901 | 1.427071 | 0 | 1.55961 | 0.0625 | 20 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 4 | 2 | 0 | 0 | 0 | 3 | 3.1742 | 76.1368 | 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 | 2 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
|
3,763 | 10.258287 | 10.258287 | 0.53588 | -0.781019 | 0.520549 | 127.143 | 118.071 | 127.063329 | 50 | 0 | 0.330827 | -0.477881 | 0.477881 | 0.330827 | 1.777778 | 2.555556 | 2.888889 | 16.365814 | 10.120112 | 2.078543 | -2.083201 | 2.021059 | -2.226045 | 5.86221 | -0.132399 | 1.900373 | 2.565103 | 151.13685 | 6.690234 | 5.054132 | 5.054132 | 4.30453 | 2.935315 | 2.935315 | 1.988639 | 1.988639 | 1.338615 | 1.338615 | 0.816793 | 0.816793 | -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 | 18.538683 | 6.544756 | 0 | 6.07602 | 0 | 5.316789 | 5.106527 | 0 | 0 | 10.258287 | 11.472037 | 0.53588 | -0.781019 | 0 | 2.362269 | 1.48588 | 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=C1C(=O)O
|
3,764 | 6.300481 | 6.300481 | 0.00527 | -0.604221 | 0.503127 | 401.397 | 386.277 | 397.860608 | 90 | 0 | 0.089111 | -0.121503 | 0.121503 | 0.089111 | 1.466667 | 1.933333 | 2.2 | 79.919764 | 9.980849 | 2.320193 | -2.282384 | 2.372589 | -2.297354 | 9.097188 | 0.559486 | 2.111487 | 4.30926 | 225.197616 | 12.276021 | 8.7956 | 14.23538 | 6.631863 | 4.560009 | 7.666841 | 4.07447 | 8.385612 | 2.236883 | 6.106178 | 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 | 20.063722 | 4.874172 | 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 | 16.783198 | 6.420822 | 0 | 0 | 13.847474 | 38.438823 | 34.80282 | -0.104848 | 25.272766 | -0.604221 | 1.040667 | 0 | 0 | 0 | 1.478156 | 7.750813 | 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)Cl)Br
|
3,765 | 10.749537 | 10.749537 | 0.303333 | -0.303333 | 0.316579 | 137.142 | 130.086 | 137.058912 | 52 | 0 | 0.264783 | -0.290143 | 0.290143 | 0.264783 | 1.5 | 2.1 | 2.6 | 16.151963 | 10.252677 | 1.984717 | -1.949718 | 1.927678 | -2.293493 | 5.929347 | 0.095331 | 2.048167 | 2.852628 | 221.694355 | 7.397341 | 5.242213 | 5.242213 | 4.842535 | 2.753214 | 2.753214 | 1.70935 | 1.70935 | 1.073604 | 1.073604 | 0.586622 | 0.586622 | -1.42 | 237.587417 | 6.69655 | 2.931903 | 1.294592 | 58.037404 | 0 | 0 | 0 | 0 | 5.90718 | 0 | 15.204307 | 5.84267 | 0 | 0 | 0 | 12.132734 | 17.957139 | 0 | 4.794537 | 5.90718 | 0 | 10.40977 | 5.84267 | 0 | 0 | 30.089873 | 0 | 0 | 11.268462 | 0 | 0 | 0 | 10.891158 | 0 | 0 | 10.357989 | 24.526421 | 0 | 0 | 0 | 68.01 | 0 | 4.794537 | 0 | 5.90718 | 5.563451 | 0 | 12.393687 | 12.132734 | 5.425791 | 4.983979 | 5.84267 | 0 | 0 | 14.490796 | 0 | 2.526111 | 4.580779 | 3.171019 | 3.06463 | 0 | 0 | 0 | 10 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | -0.3149 | 35.8906 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 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 |
C1=CN=CC=C1C(=O)NN
|
3,766 | 11.788475 | 11.788475 | 0.266821 | -1.790325 | 0.322584 | 313.266 | 298.146 | 313.091 | 120 | 0 | 0.335251 | -0.479243 | 0.479243 | 0.335251 | 1.090909 | 1.727273 | 2.318182 | 16.566773 | 9.981591 | 2.464992 | -2.384579 | 2.193435 | -2.651587 | 5.931192 | -0.234949 | 2.518726 | 1.991297 | 540.781239 | 16.275656 | 11.156965 | 11.156965 | 10.413591 | 6.298955 | 6.298955 | 4.621649 | 4.621649 | 3.127273 | 3.127273 | 1.914958 | 1.914958 | -2.11 | 78,020.055564 | 16.263792 | 6.767072 | 3.374378 | 123.8832 | 25.162973 | 18.311899 | 12.331868 | 0 | 5.90718 | 5.969305 | 15.204307 | 10.220329 | 0 | 0 | 0 | 12.132734 | 17.957139 | 0 | 34.752047 | 11.876485 | 0 | 15.835561 | 0 | 30.643767 | 0 | 30.089873 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 67.93034 | 9.5314 | 0 | 10.357989 | 24.526421 | 0 | 0 | 0 | 161.24 | 42.520252 | 24.908657 | 0 | 5.563451 | 0 | 0 | 24.526421 | 0 | 0 | 15.835561 | 9.84339 | 4.931356 | 0 | 26.457033 | 37.752716 | 4.752201 | -2.086669 | 2.876635 | -5.516605 | 0 | 0 | 0.416667 | 22 | 6 | 10 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 6 | 10 | 4 | 0 | 1 | 1 | 2 | -2.7918 | 69.1561 | 1 | 3 | 3 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=CC=C1C(=O)NNC2C(C(C(C(O2)C(=O)O)O)O)O
|
3,767 | 11.252677 | 11.252677 | 0.326702 | -4.140158 | 0.460365 | 231.233 | 222.161 | 231.031377 | 82 | 0 | 0.279313 | -0.286407 | 0.286407 | 0.279313 | 1.4 | 2 | 2.533333 | 32.239753 | 10.251882 | 2.06215 | -2.041209 | 1.936341 | -2.398134 | 7.852348 | 0.093623 | 2.168752 | 2.446931 | 430.808336 | 11.311555 | 7.543928 | 8.360425 | 6.988982 | 3.872675 | 5.48184 | 2.593041 | 4.045545 | 1.398998 | 1.908138 | 0.783021 | 1.037591 | -1.51 | 1,847.776283 | 11.564129 | 4.823127 | 4.492973 | 86.240954 | 0 | 5.876788 | 0 | 0 | 16.025307 | 0 | 19.757057 | 5.425791 | 8.417797 | 0 | 0 | 12.132734 | 17.957139 | 0 | 17.765084 | 16.025307 | 0 | 15.835561 | 0 | 0 | 5.876788 | 30.089873 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 29.738493 | 10.118127 | 0 | 10.357989 | 24.526421 | 0 | 0 | 0 | 108.39 | 21.902095 | 13.212334 | 0 | 0 | 5.563451 | 0 | 24.526421 | 0 | 0 | 15.835561 | 4.55275 | 28.911532 | 0 | 14.963705 | 0 | 4.491984 | -1.259123 | 2.925514 | 2.856546 | 0 | -4.140158 | 0.142857 | 15 | 3 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 3 | 8 | 4 | 0 | 0 | 0 | 1 | -0.8387 | 51.2545 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 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 |
C1=CN=CC=C1C(=O)NNCS(=O)(=O)O
|
3,768 | 12.957629 | 12.957629 | 0.031082 | -5.706674 | 0.040405 | 768.526 | 738.286 | 768.130586 | 278 | 0 | 0.478293 | -0.755811 | 0.755811 | 0.478293 | 0.942308 | 1.615385 | 2.326923 | 31.270373 | 10.000589 | 2.495197 | -2.262048 | 2.582438 | -2.465205 | 7.600487 | -0.765422 | 3.754412 | 1.052457 | 2,075.322722 | 37.53444 | 26.280128 | 28.068983 | 24.564988 | 14.964186 | 17.920225 | 11.413144 | 14.414278 | 8.065805 | 10.631915 | 5.495491 | 7.548388 | -4.19 | 259,741,782,948.80988 | 37.563296 | 14.677309 | 7.628276 | 290.757418 | 55.677741 | 47.927304 | 41.97384 | 0 | 19.957778 | 7.822697 | 28.228948 | 23.827615 | 4.5671 | 0 | 0 | 12.132734 | 29.586957 | 19.541084 | 76.331055 | 44.31756 | 0 | 24.503014 | 5.733667 | 49.079601 | 18.947431 | 72.33147 | 0 | 0 | 20.927846 | 5.817863 | 0 | 15.645394 | 111.350522 | 31.961948 | 0 | 38.735231 | 55.641116 | 0 | 11.163878 | 0 | 351.05 | 89.629184 | 48.932104 | 0 | 33.672095 | 0 | 17.091263 | 47.684052 | 0 | 0 | 28.770293 | 25.464808 | 51.964912 | 0 | 63.418164 | 42.205472 | 11.422867 | -1.52947 | 4.07749 | -5.247846 | -1.995392 | -11.205085 | 0.37037 | 52 | 9 | 23 | 0 | 2 | 2 | 0 | 4 | 4 | 20 | 7 | 25 | 13 | 0 | 2 | 2 | 6 | -3.0219 | 164.8278 | 0 | 4 | 4 | 1 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
|
3,769 | 12.963546 | 12.963546 | 0.036999 | -5.456674 | 0.039929 | 769.534 | 738.286 | 769.137862 | 278 | 0 | 0.480708 | -0.387419 | 0.480708 | 0.387419 | 0.884615 | 1.519231 | 2.173077 | 31.270373 | 10.000589 | 2.502635 | -2.200529 | 2.60453 | -2.4652 | 7.607561 | -0.765416 | 3.754412 | 1.052457 | 2,075.322722 | 37.53444 | 26.319094 | 28.107948 | 24.564988 | 14.981612 | 17.972502 | 11.434486 | 14.478304 | 8.074017 | 10.67564 | 5.502416 | 7.593286 | -4.19 | 259,741,782,948.80988 | 37.563296 | 14.677309 | 7.628276 | 290.757418 | 51.153994 | 47.927304 | 41.97384 | 0 | 12.135081 | 15.645394 | 28.187647 | 24.082032 | 8.877731 | 0 | 0 | 12.132734 | 29.586957 | 19.541084 | 76.331055 | 44.31756 | 0 | 24.503014 | 5.733667 | 49.079601 | 18.947431 | 72.33147 | 0 | 0 | 16.034435 | 5.817863 | 0 | 15.645394 | 116.243933 | 31.961948 | 0 | 38.735231 | 55.641116 | 0 | 11.163878 | 0 | 348.22 | 89.629184 | 48.932104 | 0 | 33.672095 | 0 | 17.091263 | 47.684052 | 0 | 0 | 24.246545 | 29.988555 | 52.447273 | 0 | 61.164798 | 42.26385 | 11.474304 | -1.508344 | 4.097694 | -5.030765 | -1.905114 | -10.892585 | 0.37037 | 52 | 10 | 23 | 0 | 2 | 2 | 0 | 4 | 4 | 19 | 8 | 25 | 13 | 0 | 2 | 2 | 6 | -2.3899 | 167.0466 | 0 | 4 | 4 | 1 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
|
3,770 | 10.548796 | 10.548796 | 0.130787 | -0.14213 | 0.498563 | 128.175 | 116.079 | 128.094963 | 52 | 0 | 0.220127 | -0.369437 | 0.369437 | 0.220127 | 1.444444 | 2 | 2.333333 | 16.146863 | 9.978561 | 2.165856 | -2.182906 | 2.088314 | -2.344822 | 5.761851 | -0.121994 | 1.900373 | 2.312192 | 107.625488 | 6.690234 | 5.391376 | 5.391376 | 4.30453 | 3.305078 | 3.305078 | 2.426643 | 2.426643 | 1.741521 | 1.741521 | 1.106441 | 1.106441 | -0.57 | 129.225339 | 6.548624 | 2.823853 | 1.676857 | 54.609405 | 11.050456 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 25.931156 | 5.917906 | 0 | 4.794537 | 5.90718 | 0 | 5.316789 | 11.651574 | 12.841643 | 13.089513 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 18.996693 | 4.794537 | 5.917906 | 12.841643 | 0 | 0 | 0 | 0 | 55.12 | 0 | 4.794537 | 0 | 11.825086 | 0 | 25.931156 | 0 | 0 | 0 | 5.316789 | 5.733667 | 0 | 0 | 10.548796 | 3.161806 | 5.100463 | -0.011343 | 0 | 1.824074 | 1.876204 | 0 | 0.833333 | 9 | 3 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 1 | 1 | 1 | -0.5287 | 34.7881 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNCCC1C(=O)N
|
3,771 | 10.326574 | 10.326574 | 0.091435 | -0.64213 | 0.526443 | 129.159 | 118.071 | 129.078979 | 52 | 0 | 0.306087 | -0.481025 | 0.481025 | 0.306087 | 1.444444 | 2 | 2.333333 | 16.366501 | 9.987902 | 2.184579 | -2.173735 | 2.09844 | -2.310626 | 5.69537 | -0.142046 | 1.900373 | 2.312192 | 107.625488 | 6.690234 | 5.261239 | 5.261239 | 4.30453 | 3.240009 | 3.240009 | 2.362511 | 2.362511 | 1.688393 | 1.688393 | 1.068874 | 1.068874 | -0.57 | 129.225339 | 6.548624 | 2.823853 | 1.676857 | 54.063748 | 10.423316 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 25.931156 | 0 | 5.917906 | 9.901065 | 5.969305 | 0 | 5.316789 | 5.917906 | 12.841643 | 13.089513 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 5.917906 | 12.841643 | 0 | 0 | 0 | 0 | 49.33 | 5.969305 | 4.794537 | 0 | 5.917906 | 0 | 25.931156 | 0 | 0 | 0 | 5.316789 | 5.106527 | 0 | 0 | 10.326574 | 11.616713 | 0 | -0.733565 | 0 | 1.574074 | 1.716204 | 0 | 0.833333 | 9 | 2 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 1 | 1 | 1 | 0.0706 | 33.2295 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNCCC1C(=O)O
|
3,772 | 11.400123 | 11.400123 | 0.016936 | -0.016936 | 0.70721 | 207.273 | 190.137 | 207.125929 | 82 | 0 | 0.308855 | -0.465125 | 0.465125 | 0.308855 | 1.6 | 2.4 | 3 | 16.540155 | 9.890902 | 2.34981 | -2.130052 | 2.276255 | -2.176961 | 5.741962 | -0.140835 | 2.756301 | 2.064705 | 356.259022 | 10.836499 | 9.271782 | 9.271782 | 7.219545 | 5.488698 | 5.488698 | 4.219416 | 4.219416 | 3.273928 | 3.273928 | 2.283174 | 2.283174 | -1.25 | 4,051.762157 | 10.273987 | 4.088366 | 1.91338 | 90.039308 | 9.303963 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.923737 | 24.974377 | 24.85635 | 12.524788 | 9.5314 | 5.969305 | 0 | 4.5671 | 18.883484 | 19.76538 | 6.606882 | 24.023506 | 0 | 0 | 0 | 0 | 0 | 0 | 17.143287 | 22.999894 | 11.835812 | 19.038487 | 18.329578 | 0 | 0 | 0 | 31.23 | 0 | 4.794537 | 0 | 11.887211 | 12.524788 | 12.841643 | 5.693928 | 0 | 19.310883 | 17.557204 | 4.736863 | 7.216092 | 0 | 11.400123 | 0 | 1.274769 | 0.437694 | 4.142294 | 3.856731 | 2.636667 | 2.035631 | 0.583333 | 15 | 0 | 3 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 0 | 1 | 1 | 2 | 1.7668 | 57.347 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 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 | 0 | 0 | 0 |
CCC1C(COC1=O)CC2=CC=CN2C
|
3,773 | 12.894221 | 12.894221 | 0.283368 | -0.813681 | 0.713115 | 353.53 | 320.266 | 353.25874 | 140 | 0 | 0.232283 | -0.368604 | 0.368604 | 0.232283 | 0.884615 | 1.269231 | 1.576923 | 16.147887 | 9.707103 | 2.430759 | -2.445752 | 2.368262 | -2.569587 | 5.903706 | -0.949206 | 2.628307 | 2.560828 | 660.002382 | 19.372033 | 16.775229 | 16.775229 | 12.247577 | 9.50696 | 9.50696 | 8.00958 | 8.00958 | 6.281793 | 6.281793 | 3.829691 | 3.829691 | -2.13 | 487,603.42673 | 20.185206 | 8.046693 | 3.681037 | 157.974079 | 10.216698 | 5.41499 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 60.663671 | 38.821852 | 6.420822 | 25.67611 | 9.277568 | 5.90718 | 0 | 0 | 5.733667 | 51.614443 | 13.592428 | 71.790574 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 36.066321 | 10.209528 | 0 | 45.242673 | 60.663671 | 0 | 0 | 0 | 43.09 | 5.41499 | 4.794537 | 0 | 5.90718 | 18.504503 | 22.15469 | 0 | 0 | 60.663671 | 34.742621 | 5.733667 | 0.897517 | 0 | 12.894221 | 0 | 7.198051 | -0.283368 | 20.886555 | 0.68375 | 9.865067 | 2.274874 | 0.434783 | 26 | 2 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 3 | 8 | 0 | 0 | 0 | 2 | 4.1115 | 108.7988 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 | 0 | 0 |
CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C
|
3,774 | 8.055556 | 8.055556 | 0.166667 | -0.166667 | 0.428405 | 60.096 | 52.032 | 60.057515 | 26 | 0 | 0.048348 | -0.393707 | 0.393707 | 0.048348 | 1.5 | 1.5 | 1.5 | 16.263643 | 10.503602 | 1.688227 | -1.798301 | 1.645781 | -1.848437 | 4.204004 | 0.215625 | 0.811278 | 2.32379 | 8 | 3.57735 | 3.024564 | 3.024564 | 1.732051 | 1.412899 | 1.412899 | 1.093748 | 1.093748 | 0 | 0 | 0 | 0 | -0.04 | 3.245112 | 3.96 | 1.297838 | 1,128.96 | 26.263369 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 6.103966 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 19.951441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 6.103966 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 8.055556 | 0 | 0 | 0 | -0.166667 | 3.444444 | 0 | 1 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0.3871 | 17.3548 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)O
|
3,775 | 12.18556 | 12.18556 | 0.000453 | -0.526335 | 0.203993 | 424.622 | 380.27 | 424.318875 | 174 | 0 | 0.305545 | -0.462953 | 0.462953 | 0.305545 | 0.933333 | 1.633333 | 2.333333 | 16.541639 | 9.856515 | 2.400863 | -2.218061 | 2.378885 | -2.22303 | 5.778068 | -0.146997 | 2.942654 | 2.304521 | 513.668373 | 22.35516 | 19.353012 | 19.353012 | 14.345443 | 12.069763 | 12.069763 | 9.07762 | 9.07762 | 6.030811 | 6.030811 | 4.341685 | 4.341685 | -1.2 | 2,768,204.904247 | 26.834722 | 15.579314 | 11.261807 | 182.827485 | 14.949918 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 44.759064 | 64.208216 | 19.262465 | 18.311899 | 24.538992 | 11.75255 | 0 | 0 | 11.835812 | 122.553792 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 40.277504 | 14.325937 | 11.835812 | 104.241893 | 12.15204 | 0 | 0 | 0 | 83.83 | 12.207933 | 19.802129 | 0 | 29.692329 | 38.52493 | 25.683286 | 19.262465 | 0 | 25.999515 | 6.923737 | 4.736863 | 5.114389 | 0 | 23.707404 | 20.681028 | 0 | 0.096961 | 0 | 13.529748 | 5.870471 | 0 | 0.84 | 30 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 2 | 5 | 16 | 1 | 0 | 1 | 1 | 5.1223 | 120.0636 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O
|
3,776 | 12.394633 | 12.394633 | 0.089074 | 0.089074 | 0.778715 | 230.311 | 212.167 | 230.141913 | 90 | 0 | 0.274601 | -0.285064 | 0.285064 | 0.274601 | 1.117647 | 1.705882 | 2.176471 | 16.143417 | 10.048675 | 2.172733 | -2.071484 | 2.165617 | -2.207712 | 5.33685 | 0.629586 | 2.511736 | 2.73026 | 576.259945 | 12.576986 | 10.766777 | 10.766777 | 8.036581 | 5.876217 | 5.876217 | 4.629898 | 4.629898 | 3.176091 | 3.176091 | 2.253785 | 2.253785 | -1.77 | 7,726.100858 | 11.707729 | 4.24246 | 1.816536 | 101.291935 | 0 | 0 | 0 | 0 | 5.559267 | 0 | 9.47634 | 4.681803 | 0 | 0 | 32.046576 | 24.974377 | 18.305051 | 5.687386 | 0 | 0 | 0 | 9.363606 | 7.047672 | 26.689118 | 0 | 51.943019 | 0 | 5.687386 | 5.559267 | 0 | 0 | 0 | 9.363606 | 7.047672 | 6.923737 | 31.02276 | 35.126373 | 0 | 5.687386 | 0 | 26.93 | 0 | 4.794537 | 0 | 11.477173 | 0 | 16.944766 | 0 | 4.681803 | 48.985047 | 13.847474 | 0 | 3.650463 | 0 | 12.394633 | 0 | 2.936487 | 0.248761 | 9.737988 | 0 | 6.105463 | 1.926204 | 0.357143 | 17 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 3 | 2 | 0 | 0 | 0 | 2 | 2.60782 | 69.836 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
|
3,777 | 9.729491 | 9.729491 | 0.177992 | -0.681574 | 0.563272 | 211.261 | 194.125 | 211.120843 | 84 | 0 | 0.157261 | -0.50426 | 0.50426 | 0.157261 | 1.2 | 1.866667 | 2.4 | 16.303591 | 10.089636 | 2.095683 | -2.142663 | 2.269696 | -2.273585 | 5.40734 | 0.170889 | 2.182166 | 2.652574 | 325.609115 | 11.422285 | 8.935499 | 8.935499 | 7.002908 | 4.937299 | 4.937299 | 3.826898 | 3.826898 | 2.103692 | 2.103692 | 1.212914 | 1.212914 | -1.26 | 1,870.116015 | 11.81278 | 4.999959 | 3.416335 | 89.188677 | 20.636371 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.913841 | 17.696186 | 12.586597 | 6.103966 | 15.319582 | 0 | 0 | 5.316789 | 0 | 25.993282 | 6.544756 | 23.762553 | 0 | 11.499024 | 5.316789 | 0 | 11.499024 | 0 | 27.906179 | 0 | 0 | 25.514892 | 18.199101 | 0 | 0 | 0 | 72.72 | 6.103966 | 10.213055 | 0 | 11.499024 | 18.150049 | 0 | 12.132734 | 6.066367 | 13.847474 | 5.316789 | 5.106527 | 0 | 0 | 0 | 31.154389 | 0.581898 | -0.389939 | 4.609126 | -0.681574 | 4.392767 | 0 | 0.454545 | 15 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 4 | 4 | 0 | 0 | 0 | 1 | 1.1292 | 57.8701 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 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 |
CC(C)NCC(C1=CC(=C(C=C1)O)O)O
|
3,778 | 10.135881 | 10.135881 | 0.047731 | -0.943004 | 0.44641 | 236.136 | 228.072 | 236.028065 | 90 | 0 | 0.294458 | -0.37059 | 0.37059 | 0.294458 | 0.9375 | 1.3125 | 1.625 | 16.969202 | 10.11336 | 2.505152 | -2.134428 | 2.298775 | -2.352471 | 4.944368 | -0.769086 | 2.69573 | 1.948118 | 278.903661 | 11.706742 | 7.884028 | 7.884028 | 7.575387 | 4.432101 | 4.432101 | 3.330833 | 3.330833 | 2.405466 | 2.405466 | 1.830944 | 1.830944 | -1.68 | 5,167.713715 | 10.82515 | 4.058236 | 1.968417 | 88.220509 | 19.148903 | 12.207933 | 12.207933 | 0 | 10.173238 | 0 | 0 | 0 | 0 | 20.228637 | 0 | 0 | 0 | 13.213764 | 29.322141 | 0 | 0 | 0 | 0 | 24.415866 | 13.213764 | 20.228637 | 0 | 0 | 0 | 0 | 0 | 0 | 47.802868 | 19.148903 | 20.228637 | 0 | 0 | 0 | 0 | 0 | 123.2 | 34.589104 | 20.228637 | 0 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 9.675177 | 9.473726 | 10.24 | 0 | 28.922107 | 18.385754 | 0 | 0 | 0 | -3.119067 | -0.095461 | 0 | 1 | 16 | 0 | 10 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 0 | 10 | 4 | 0 | 2 | 2 | 2 | -1.0622 | 43.2148 | 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 | 1 | 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 |
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
|
3,779 | 4.598539 | 4.598539 | 0.459271 | 0.459271 | 0.856976 | 285.416 | 266.264 | 285.129969 | 104 | 0 | 0.146617 | -0.322827 | 0.322827 | 0.146617 | 1.15 | 1.9 | 2.7 | 32.166581 | 10.189711 | 2.250683 | -2.344642 | 2.462409 | -2.371956 | 7.993683 | 0.31851 | 2.463674 | 2.03157 | 566.675909 | 14.11252 | 12.075798 | 12.892295 | 9.664704 | 6.824412 | 7.640909 | 5.31817 | 6.401947 | 3.710852 | 4.814556 | 2.275945 | 3.343075 | -1.52 | 47,893.826412 | 13.462475 | 5.462619 | 2.410006 | 124.169802 | 9.799819 | 5.817863 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 23.894619 | 45.284549 | 23.678924 | 10.58287 | 0 | 23.267134 | 0 | 9.883888 | 0 | 22.756545 | 25.54001 | 42.595046 | 0 | 0 | 4.89991 | 11.505249 | 0 | 11.761885 | 36.565829 | 0 | 0 | 6.923737 | 52.386013 | 0 | 0 | 0 | 19.37 | 0 | 0 | 0 | 0 | 6.041841 | 12.362619 | 15.478353 | 11.761885 | 12.263211 | 66.134714 | 0 | 0 | 1.803961 | 11.718758 | 0 | 1.261481 | 1.073981 | 13.17811 | 1.875648 | 3.182105 | 4.239288 | 0.3125 | 20 | 0 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 0 | 4 | 3 | 0 | 0 | 0 | 3 | 3.6344 | 84.957 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C
|
3,780 | 12.543978 | 12.543978 | 0.004892 | -3.924158 | 0.633355 | 335.341 | 322.237 | 335.057592 | 120 | 0 | 0.264599 | -0.492954 | 0.492954 | 0.264599 | 1.347826 | 2.043478 | 2.695652 | 32.233428 | 10.084129 | 2.389367 | -2.277691 | 2.315328 | -2.376107 | 7.891016 | 0.099706 | 2.907487 | 2.127942 | 929.394314 | 16.775656 | 12.269634 | 13.08613 | 10.819404 | 6.583589 | 8.023652 | 4.942834 | 6.880516 | 3.398842 | 5.2143 | 2.279928 | 3.673893 | -2.81 | 168,046.914734 | 15.099816 | 5.127455 | 2.343544 | 131.609335 | 14.946411 | 5.760247 | 11.514902 | 11.666345 | 10.023291 | 0 | 9.099753 | 8.417797 | 0 | 0 | 17.289397 | 19.056471 | 18.677491 | 4.895483 | 22.841957 | 21.624399 | 0 | 9.461879 | 0 | 11.819221 | 12.364461 | 53.235673 | 0 | 0 | 5.316789 | 5.817863 | 0 | 0 | 35.817121 | 10.023291 | 6.923737 | 16.118236 | 51.330553 | 0 | 0 | 0 | 112.74 | 21.689636 | 18.318862 | 0 | 21.973837 | 5.760247 | 4.305216 | 31.31314 | 12.990104 | 0 | 10.473452 | 4.523095 | 30.558605 | 0 | 12.447988 | 16.28217 | -0.379966 | -0.580029 | 7.326128 | 0 | 1.653732 | -2.725295 | 0.142857 | 23 | 2 | 8 | 0 | 1 | 1 | 1 | 1 | 2 | 7 | 2 | 9 | 2 | 0 | 0 | 0 | 3 | 1.63902 | 80.2388 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=NO1)NC(=C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)O
|
3,781 | 10.329117 | 10.329117 | 0.099047 | -0.639097 | 0.735711 | 301.386 | 278.202 | 301.167794 | 118 | 0 | 0.118876 | -0.507967 | 0.507967 | 0.118876 | 1 | 1.636364 | 2.272727 | 16.478275 | 10.027224 | 2.179346 | -2.245124 | 2.195579 | -2.410961 | 5.275218 | 0.123698 | 2.536873 | 1.821811 | 556.304769 | 15.949383 | 12.937985 | 12.937985 | 10.558551 | 7.468963 | 7.468963 | 5.516816 | 5.516816 | 3.498831 | 3.498831 | 2.286162 | 2.286162 | -2.04 | 92,951.027025 | 16.332574 | 7.82306 | 4.755362 | 130.930025 | 20.266706 | 18.105906 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.331835 | 43.676394 | 12.083682 | 6.103966 | 14.949918 | 0 | 0 | 5.316789 | 0 | 32.035122 | 6.606882 | 60.160755 | 0 | 11.499024 | 10.053652 | 0 | 11.499024 | 0 | 28.903618 | 0 | 0 | 25.514892 | 54.597304 | 0 | 0 | 0 | 61.72 | 6.103966 | 10.213055 | 0 | 17.833193 | 6.606882 | 11.312963 | 0 | 24.265468 | 44.17931 | 5.316789 | 4.736863 | 5.692655 | 0 | 0 | 22.941473 | 0.772202 | 1.031553 | 16.232788 | -0.639097 | 4.468426 | 0 | 0.333333 | 22 | 3 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 4 | 7 | 0 | 0 | 0 | 2 | 2.8712 | 87.0633 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 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 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
|
3,782 | 12.885905 | 12.885905 | 0.30876 | -0.721713 | 0.8181 | 371.393 | 350.225 | 371.148121 | 142 | 0 | 0.336507 | -0.46558 | 0.46558 | 0.336507 | 1.111111 | 1.777778 | 2.407407 | 16.563552 | 9.796001 | 2.389264 | -2.301227 | 2.408146 | -2.326149 | 6.008219 | -0.142615 | 3.079856 | 2.256031 | 970.635367 | 19.714814 | 15.82242 | 15.82242 | 12.845443 | 8.537552 | 8.537552 | 6.560204 | 6.560204 | 4.356549 | 4.356549 | 3.293652 | 3.293652 | -3.16 | 1,213,346.325572 | 18.625736 | 7.221758 | 3.298349 | 155.708613 | 14.790515 | 11.033401 | 0 | 0 | 0 | 11.938611 | 0 | 14.218113 | 0 | 0 | 12.132734 | 49.638094 | 11.394079 | 30.277879 | 23.691839 | 22.972012 | 0 | 15.630115 | 0 | 39.716821 | 7.109798 | 46.30284 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 35.465701 | 19.0628 | 0 | 39.176306 | 45.368428 | 0 | 11.033401 | 0 | 103.55 | 17.856517 | 9.589074 | 0 | 6.103966 | 39.137141 | 0 | 7.109798 | 45.89405 | 0 | 15.630115 | 14.102765 | 15.262489 | 0 | 25.464018 | 10.905189 | 3.45473 | -1.774339 | 5.302599 | -0.30876 | 7.059947 | 1.300795 | 0.368421 | 27 | 1 | 8 | 0 | 1 | 1 | 1 | 1 | 2 | 8 | 1 | 8 | 4 | 0 | 0 | 0 | 3 | 2.5822 | 96.3247 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 2 | 2 | 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=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
|
3,783 | 12.514052 | 12.514052 | 0.041079 | -0.542214 | 0.510997 | 298.298 | 284.186 | 298.095357 | 112 | 0 | 0.260885 | -0.288636 | 0.288636 | 0.260885 | 1.045455 | 1.636364 | 2.181818 | 16.466948 | 9.937942 | 2.316007 | -2.265838 | 2.294403 | -2.407166 | 6.249011 | -0.128851 | 2.548409 | 1.924075 | 734.05951 | 15.68987 | 11.704594 | 11.704594 | 10.630229 | 6.941008 | 6.941008 | 5.109735 | 5.109735 | 3.76608 | 3.76608 | 2.737176 | 2.737176 | -2.73 | 122,909.778561 | 14.217519 | 5.572723 | 2.230727 | 125.839424 | 0 | 0 | 0 | 5.90718 | 11.814359 | 0 | 24.490774 | 5.480097 | 0 | 0 | 24.265468 | 23.93978 | 29.478705 | 0 | 19.590865 | 28.493988 | 0 | 10.380006 | 0 | 12.841643 | 6.544756 | 47.525105 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 34.373458 | 4.794537 | 0 | 33.557621 | 36.398202 | 0 | 10.772448 | 0 | 86.71 | 5.90718 | 14.383612 | 0 | 24.779937 | 22.933949 | 10.286134 | 5.480097 | 24.265468 | 12.132734 | 0 | 5.207253 | 0 | 0 | 37.201844 | 10.002402 | 2.528217 | -1.239053 | 10.703781 | 0.334746 | 0.134731 | 0 | 0.1875 | 22 | 2 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 2 | 6 | 4 | 0 | 0 | 0 | 3 | 1.7214 | 78.4782 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 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=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO
|
3,784 | 11.106227 | 11.106227 | 0.198639 | -0.39298 | 0.631692 | 233.292 | 222.204 | 233.05105 | 82 | 0 | 0.247304 | -0.288626 | 0.288626 | 0.247304 | 1.25 | 2 | 2.6875 | 32.133474 | 10.078819 | 2.094431 | -2.021628 | 2.290499 | -2.20109 | 7.133419 | -0.127969 | 2.77904 | 2.294456 | 478.7738 | 11.380469 | 8.512269 | 9.328765 | 7.808862 | 4.857356 | 5.737009 | 3.352745 | 4.268861 | 2.258456 | 3.264214 | 1.530243 | 2.462384 | -1.65 | 7,558.987782 | 10.854196 | 4.916843 | 2.291382 | 97.318401 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 10.00179 | 5.480097 | 0 | 11.336786 | 30.331835 | 22.573333 | 4.877147 | 6.420822 | 10.00179 | 17.243966 | 0 | 5.480097 | 0 | 6.420822 | 0 | 47.341717 | 0 | 10.440599 | 5.480097 | 0 | 0 | 11.336786 | 11.114433 | 11.215359 | 0 | 5.563451 | 41.778265 | 0 | 10.440599 | 0 | 49.33 | 5.90718 | 4.794537 | 0 | 6.420822 | 0 | 16.00405 | 0 | 16.816882 | 41.778265 | 0 | 5.207253 | 0 | 1.593485 | 12.17956 | 10.445661 | 3.676317 | -0.39298 | 11.79932 | 0.198639 | 0 | 0 | 0.083333 | 16 | 2 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 2 | 2.463 | 63.3882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C1=CC=C(C=C1)C2=C(C=CS2)CC(=O)NO
|
3,785 | 10.971921 | 10.971921 | 0.152587 | -0.318582 | 0.565153 | 193.246 | 178.126 | 193.110279 | 76 | 0 | 0.245672 | -0.288627 | 0.288627 | 0.245672 | 1.428571 | 2.071429 | 2.642857 | 16.467153 | 10.007139 | 2.104502 | -2.077595 | 2.085431 | -2.256461 | 5.764137 | -0.132532 | 2.258348 | 2.37652 | 284.598823 | 10.388905 | 8.233777 | 8.233777 | 6.736382 | 4.716242 | 4.716242 | 3.401375 | 3.401375 | 2.266627 | 2.266627 | 1.269138 | 1.269138 | -1.35 | 1,616.976847 | 10.729051 | 5.395062 | 3.183573 | 83.71577 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 10.00179 | 5.480097 | 0 | 0 | 37.255573 | 18.405095 | 5.917906 | 0 | 10.00179 | 5.90718 | 0 | 5.480097 | 5.917906 | 19.76538 | 0 | 35.895287 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 11.114433 | 11.215359 | 5.917906 | 18.90801 | 30.331835 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 11.825086 | 0 | 12.841643 | 5.563451 | 12.403834 | 30.331835 | 0 | 5.207253 | 0 | 0 | 10.971921 | 8.402849 | 2.875113 | -0.471169 | 9.984851 | 1.603009 | 1.800093 | 0 | 0.363636 | 14 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 4 | 0 | 0 | 0 | 1 | 1.7607 | 53.8562 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 |
CC(CCC1=CC=CC=C1)C(=O)NO
|
3,786 | 12.456898 | 12.456898 | 0.07088 | -0.533056 | 0.392579 | 248.326 | 228.166 | 248.152478 | 98 | 0 | 0.232643 | -0.410795 | 0.410795 | 0.232643 | 1.166667 | 1.944444 | 2.555556 | 16.434835 | 9.668951 | 2.590534 | -2.33925 | 2.470662 | -2.463018 | 6.198636 | -0.12707 | 2.602014 | 2.040447 | 421.509929 | 12.639982 | 10.61423 | 10.61423 | 8.734746 | 6.968648 | 6.968648 | 5.811448 | 5.811448 | 4.798472 | 4.798472 | 3.888183 | 3.888183 | -1.32 | 20,274.89627 | 11.752613 | 4.108089 | 1.439902 | 107.131381 | 10.524042 | 11.25061 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 36.570218 | 32.104108 | 0 | 5.41499 | 10.00179 | 11.618865 | 0 | 5.316789 | 10.570703 | 56.905498 | 0 | 12.15204 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 22.365043 | 4.794537 | 5.41499 | 51.366573 | 17.307753 | 0 | 0 | 0 | 61.69 | 10.953916 | 10.00179 | 0 | 5.90718 | 5.711685 | 44.945751 | 6.420822 | 0 | 6.07602 | 16.548521 | 0 | 0 | 0 | 12.456898 | 16.16872 | -0.355116 | 0.07088 | 0 | 11.991952 | 0 | 0 | 0.714286 | 18 | 2 | 4 | 2 | 1 | 3 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 1 | 1 | 2 | 3 | 2.3758 | 68.6042 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC2(CC1)C(=NO)C3(CCCC=C3)NC2=O
|
3,787 | 11.98875 | 11.98875 | 0.130509 | -0.266204 | 0.52977 | 223.316 | 202.148 | 223.157229 | 90 | 0 | 0.249095 | -0.288619 | 0.288619 | 0.249095 | 1.125 | 1.6875 | 2.125 | 16.467537 | 9.399947 | 2.621687 | -2.639382 | 2.689912 | -2.591057 | 5.818838 | -0.176521 | 2.100215 | 2.010991 | 333.841757 | 11.604448 | 10.175453 | 10.175453 | 7.388106 | 6.334456 | 6.334456 | 7.351306 | 7.351306 | 5.209461 | 5.209461 | 5.819506 | 5.819506 | -0.57 | 3,645.973935 | 10.575571 | 2.8107 | 1.269436 | 96.560719 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 10.00179 | 5.480097 | 0 | 0 | 13.847474 | 55.272817 | 0 | 5.41499 | 10.00179 | 5.90718 | 0 | 5.480097 | 22.162877 | 52.372404 | 0 | 0 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 11.114433 | 4.794537 | 22.162877 | 52.372404 | 0 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 11.32217 | 16.747887 | 19.262465 | 19.262465 | 0 | 5.480097 | 13.847474 | 5.207253 | 0 | 0 | 11.98875 | 8.963151 | 2.319306 | 0.567222 | 0 | 6.754559 | 4.657012 | 0 | 0.923077 | 16 | 2 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 4 | 0 | 4 | 4 | 2.4884 | 59.7682 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 |
CC12CC3CC(C1)(CC(C3)(C2)C(=O)NO)C
|
3,788 | 11.949117 | 11.949117 | 0.234758 | -0.234758 | 0.81107 | 362.267 | 342.107 | 361.067741 | 116 | 0 | 0.274346 | -0.268588 | 0.274346 | 0.268588 | 1 | 1.545455 | 2.090909 | 79.918731 | 9.946218 | 2.135146 | -2.17372 | 2.303497 | -2.235742 | 9.10345 | 0.022948 | 2.545967 | 2.08389 | 666.973611 | 16.275656 | 13.288319 | 14.874316 | 10.430428 | 7.150143 | 7.943141 | 5.378422 | 6.171421 | 4.106154 | 5.295651 | 2.383162 | 2.97791 | -1.65 | 81,572.77654 | 16.715932 | 7.073522 | 3.392719 | 139.324666 | 0 | 6.606882 | 0 | 0 | 5.90718 | 0 | 9.632126 | 5.480097 | 0 | 0 | 34.129045 | 67.64494 | 10.036171 | 0 | 9.632126 | 21.837124 | 0 | 5.480097 | 0 | 34.301831 | 0 | 68.185264 | 0 | 0 | 5.480097 | 0 | 0 | 15.929944 | 5.90718 | 11.444471 | 27.694949 | 38.175246 | 34.804555 | 0 | 0 | 0 | 38.33 | 0 | 4.794537 | 0 | 5.90718 | 12.170333 | 10.036171 | 22.253806 | 12.132734 | 18.199101 | 49.104989 | 4.837589 | 1.138492 | 3.626355 | 17.381702 | 0 | 8.982272 | -0.234758 | 9.027065 | 0 | 8.662204 | 0 | 0.277778 | 22 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 4 | 4 | 0 | 0 | 0 | 2 | 4.54438 | 91.7872 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 |
CC1=C(C(=C(C(=C1CONC(=O)C2=CC=CC=C2)C)C)Br)C
|
3,789 | 12.053909 | 12.053909 | 0.315877 | -1.125375 | 0.838181 | 242.274 | 228.162 | 242.094294 | 92 | 0 | 0.19532 | -0.496768 | 0.496768 | 0.19532 | 1.055556 | 1.666667 | 2.222222 | 16.465306 | 9.999591 | 2.181141 | -2.097679 | 2.195108 | -2.115659 | 5.994421 | 0.074721 | 2.465084 | 2.201002 | 517.194795 | 12.957819 | 10.037213 | 10.037213 | 8.719545 | 5.634097 | 5.634097 | 3.905972 | 3.905972 | 2.738195 | 2.738195 | 1.699859 | 1.699859 | -2.13 | 16,092.070017 | 12.33016 | 5.469298 | 2.574916 | 105.652625 | 9.84339 | 11.853478 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 29.82892 | 5.563451 | 7.109798 | 14.637928 | 5.783245 | 0 | 0 | 0 | 6.103966 | 7.109798 | 65.724207 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 17.99957 | 0 | 0 | 22.025407 | 54.597304 | 0 | 0 | 0 | 46.53 | 6.103966 | 9.901065 | 0 | 5.783245 | 16.876415 | 0 | 0 | 55.640734 | 6.066367 | 0 | 4.736863 | 5.020232 | 0 | 12.053909 | 9.988177 | 1.060621 | 0.365374 | 15.571938 | -1.125375 | 0 | 1.565123 | 0.133333 | 18 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 1 | 3 | 4 | 0 | 0 | 0 | 2 | 2.6115 | 68.7263 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 |
COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)O
|
3,790 | 12.321058 | 12.321058 | 0.169201 | -0.169201 | 0.746553 | 358.438 | 332.23 | 358.189257 | 140 | 0 | 0.251188 | -0.49287 | 0.49287 | 0.251188 | 1 | 1.692308 | 2.307692 | 16.50819 | 10.142758 | 2.101597 | -2.116993 | 2.27014 | -2.224116 | 5.943842 | 0.095023 | 2.657965 | 1.886574 | 714.251163 | 18.940947 | 15.742979 | 15.742979 | 12.528407 | 8.398831 | 8.398831 | 6.048128 | 6.048128 | 3.82938 | 3.82938 | 2.311464 | 2.311464 | -2.73 | 622,601.666851 | 19.592834 | 9.67514 | 5.667 | 154.219888 | 24.427287 | 12.356394 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 49.990631 | 18.652964 | 14.219595 | 19.005126 | 5.90718 | 0 | 10.216698 | 0 | 6.544756 | 41.466577 | 53.591472 | 0 | 17.248535 | 19.527377 | 0 | 17.248535 | 0 | 52.273667 | 6.544756 | 0 | 15.92144 | 42.464569 | 0 | 0 | 0 | 60.03 | 0 | 4.794537 | 0 | 5.90718 | 30.214114 | 17.85772 | 0 | 32.418696 | 38.360812 | 10.216698 | 14.210589 | 16.068499 | 0 | 14.388582 | 2.898806 | 1.518588 | 1.770705 | 12.794356 | 0 | 1.941144 | 7.11932 | 0.35 | 26 | 1 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 1 | 6 | 9 | 0 | 0 | 0 | 2 | 2.5742 | 101.2072 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 |
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
|
3,791 | 12.801516 | 12.801516 | 0.064479 | -1.158501 | 0.174394 | 705.647 | 667.343 | 704.239307 | 256 | 0 | 0.350101 | -0.490791 | 0.490791 | 0.350101 | 0.918367 | 1.591837 | 2.22449 | 35.496838 | 10.056853 | 2.453772 | -2.37108 | 2.402557 | -2.460909 | 6.346739 | -0.1903 | 3.884755 | 0.925298 | 1,907.319691 | 33.959244 | 27.361089 | 28.872947 | 23.813632 | 16.407602 | 17.163531 | 12.301757 | 13.145393 | 9.150018 | 9.697824 | 6.240378 | 6.792839 | -4.36 | 199,522,788,933.96677 | 33.151736 | 14.24216 | 7.044519 | 293.884457 | 24.010408 | 43.987077 | 0 | 5.787111 | 0 | 5.689743 | 0 | 23.709221 | 10.197364 | 0 | 36.191984 | 74.00823 | 48.139883 | 23.358742 | 14.210589 | 34.576652 | 0 | 29.112048 | 0 | 44.745971 | 49.192609 | 111.804997 | 0 | 11.436898 | 20.226426 | 11.374773 | 5.749512 | 23.20188 | 74.608804 | 21.805593 | 0 | 31.873588 | 90.506535 | 10.045267 | 5.687386 | 0 | 104.7 | 5.787111 | 4.794537 | 0 | 24.380307 | 28.822482 | 55.411518 | 11.009123 | 34.036277 | 44.17931 | 49.24663 | 37.412469 | 23.656892 | 12.739593 | 21.589064 | 9.504828 | 3.642023 | -0.410188 | 21.581289 | 5.187874 | 8.480847 | 0 | 0.371429 | 49 | 0 | 12 | 0 | 2 | 2 | 3 | 2 | 5 | 12 | 0 | 14 | 11 | 0 | 2 | 2 | 7 | 5.5773 | 188.176 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
|
3,792 | 9.336675 | 9.336675 | 0.212501 | 0.212501 | 0.720621 | 297.314 | 282.194 | 297.111341 | 112 | 0 | 0.162416 | -0.507964 | 0.507964 | 0.162416 | 0.954545 | 1.636364 | 2.318182 | 16.507831 | 10.168099 | 2.105582 | -2.116894 | 2.339403 | -1.973748 | 5.925538 | 0.355521 | 2.55612 | 2.070042 | 803.590247 | 15.526733 | 12.199589 | 12.199589 | 10.70704 | 6.638031 | 6.638031 | 4.61849 | 4.61849 | 3.270695 | 3.270695 | 2.164173 | 2.164173 | -3.02 | 133,930.457076 | 13.940059 | 5.767689 | 2.581947 | 126.910528 | 19.897042 | 17.894695 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 30.331835 | 17.139978 | 19.736296 | 14.580253 | 22.408174 | 0 | 9.967957 | 0 | 0 | 19.536384 | 42.725522 | 0 | 17.248535 | 14.790515 | 11.505249 | 17.248535 | 0 | 29.29408 | 0 | 0 | 0 | 42.725522 | 0 | 10.902925 | 0 | 76.5 | 0 | 5.106527 | 0 | 5.749512 | 17.316886 | 16.590311 | 6.32732 | 44.55143 | 6.066367 | 15.284746 | 9.473726 | 10.605919 | 0 | 8.52936 | 13.354167 | 1.556957 | 2.087022 | 10.382413 | 1.48313 | 0 | 3.167699 | 0.125 | 22 | 2 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 2 | 6 | 4 | 0 | 0 | 0 | 3 | 3.0962 | 84.0315 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)O)OC
|
3,793 | 9.576837 | 9.576837 | 0.175464 | 0.175464 | 0.673846 | 376.21 | 362.098 | 375.021853 | 118 | 0 | 0.162416 | -0.506773 | 0.506773 | 0.162416 | 1.043478 | 1.782609 | 2.478261 | 79.918731 | 10.167986 | 2.110898 | -2.120577 | 2.34794 | -1.975886 | 9.103473 | 0.355521 | 2.568914 | 2.076879 | 870.558542 | 16.396977 | 12.500203 | 14.0862 | 11.117724 | 6.74368 | 7.536678 | 4.737807 | 5.592144 | 3.351071 | 3.986229 | 2.204063 | 2.582855 | -2.54 | 195,630.530885 | 15.359313 | 6.293746 | 3.001182 | 140.778076 | 19.897042 | 17.894695 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 40.195412 | 17.139978 | 24.209015 | 14.580253 | 38.338118 | 0 | 9.967957 | 0 | 0 | 19.536384 | 41.131875 | 0 | 17.248535 | 14.790515 | 11.505249 | 17.248535 | 15.929944 | 29.29408 | 0 | 0 | 0 | 41.131875 | 0 | 10.902925 | 0 | 76.5 | 0 | 5.106527 | 0 | 5.749512 | 21.789606 | 16.590311 | 6.32732 | 38.485063 | 6.066367 | 31.21469 | 9.473726 | 11.224392 | 3.291548 | 8.552016 | 13.592313 | 1.516161 | 2.018341 | 8.747968 | 1.478214 | 0 | 3.16238 | 0.125 | 23 | 2 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 2 | 7 | 4 | 0 | 0 | 0 | 3 | 3.8587 | 91.7315 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC
|
3,794 | 9.816999 | 9.816999 | 0.138427 | 0.138427 | 0.559806 | 455.106 | 442.002 | 452.932365 | 124 | 0 | 0.162416 | -0.505579 | 0.505579 | 0.162416 | 0.958333 | 1.583333 | 2.208333 | 79.919764 | 10.167869 | 2.121737 | -2.125938 | 2.376334 | -1.978446 | 9.108941 | 0.355521 | 2.582644 | 2.094923 | 895.448491 | 17.26722 | 12.800818 | 15.972811 | 11.528407 | 6.849329 | 8.435325 | 4.860115 | 6.568789 | 3.420284 | 4.629261 | 2.257092 | 3.443549 | -2.06 | 285,557.737462 | 16.785786 | 6.81995 | 3.112354 | 154.645624 | 19.897042 | 17.894695 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 50.058989 | 17.139978 | 28.681735 | 14.580253 | 54.268062 | 0 | 9.967957 | 0 | 0 | 19.536384 | 39.538227 | 0 | 17.248535 | 14.790515 | 11.505249 | 17.248535 | 31.859888 | 29.29408 | 0 | 0 | 0 | 39.538227 | 0 | 10.902925 | 0 | 76.5 | 0 | 5.106527 | 0 | 5.749512 | 26.262325 | 16.590311 | 6.32732 | 32.418696 | 6.066367 | 47.144633 | 9.473726 | 11.781521 | 6.624763 | 8.574672 | 13.830459 | 1.475365 | 1.949661 | 7.133199 | 1.473298 | 0 | 3.157062 | 0.125 | 24 | 2 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 2 | 8 | 4 | 0 | 0 | 0 | 3 | 4.6212 | 99.4315 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC
|
3,795 | 12.641181 | 12.641181 | 0.212467 | 0.212467 | 0.54588 | 331.459 | 306.259 | 331.193614 | 128 | 0 | 0.163672 | -0.296236 | 0.296236 | 0.163672 | 0.88 | 1.56 | 2.28 | 16.13816 | 10.023565 | 2.134116 | -2.259143 | 2.172176 | -2.319772 | 5.995329 | 0.095241 | 2.64683 | 1.656998 | 838.850422 | 17.648054 | 14.982336 | 14.982336 | 12.13103 | 8.932654 | 8.932654 | 6.784929 | 6.784929 | 4.656306 | 4.656306 | 3.090013 | 3.090013 | -2.45 | 578,522.913121 | 17.375532 | 8.085109 | 4.54927 | 149.646112 | 0 | 0 | 5.783245 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 66.730038 | 36.249741 | 31.115627 | 0 | 4.794537 | 16.555693 | 0 | 4.89991 | 0 | 32.854893 | 6.544756 | 83.923308 | 0 | 0 | 0 | 0 | 0 | 0 | 23.269752 | 6.544756 | 0 | 36.189736 | 72.796405 | 0 | 10.772448 | 0 | 20.31 | 0 | 4.794537 | 0 | 5.783245 | 12.462662 | 24.039189 | 10.949676 | 0 | 36.398202 | 55.145587 | 0 | 0 | 0 | 14.996618 | 2.296561 | 2.093955 | 0.212467 | 24.99964 | 0.544994 | 6.022432 | 0 | 0.26087 | 25 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 2 | 0 | 2 | 7 | 0 | 0 | 0 | 3 | 5.3232 | 104.8835 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3
|
3,796 | 5.341199 | 5.341199 | 0.647557 | 0.647557 | 0.79404 | 281.315 | 266.195 | 281.116427 | 106 | 0 | 0.162416 | -0.492842 | 0.492842 | 0.162416 | 0.904762 | 1.619048 | 2.333333 | 16.507801 | 10.169066 | 2.103639 | -2.115442 | 2.337436 | -1.973077 | 5.92517 | 0.355521 | 2.545592 | 2.104184 | 760.066876 | 14.65649 | 11.829726 | 11.829726 | 10.313193 | 6.50374 | 6.50374 | 4.437642 | 4.437642 | 3.177179 | 3.177179 | 2.140896 | 2.140896 | -2.82 | 93,820.350332 | 13.176433 | 5.663674 | 2.57892 | 122.116295 | 14.790515 | 12.145183 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 18.199101 | 18.199101 | 17.139978 | 19.736296 | 9.473726 | 22.408174 | 0 | 9.967957 | 0 | 0 | 19.536384 | 48.79189 | 0 | 11.499024 | 14.790515 | 11.505249 | 11.499024 | 0 | 24.187552 | 0 | 0 | 0 | 48.79189 | 0 | 10.902925 | 0 | 56.27 | 0 | 0 | 0 | 0 | 11.499024 | 22.408174 | 6.32732 | 14.219595 | 42.464569 | 15.284746 | 9.473726 | 10.637853 | 0 | 8.595317 | 4.162287 | 1.757746 | 2.025394 | 13.580022 | 1.527304 | 0 | 3.214076 | 0.125 | 21 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 1 | 5 | 4 | 0 | 0 | 0 | 3 | 3.3906 | 82.3667 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC=C3)OC
|
3,797 | 11.339058 | 11.339058 | 0.03171 | -0.03171 | 0.514523 | 182.222 | 172.142 | 182.073165 | 68 | 0 | 0.184761 | -0.289314 | 0.289314 | 0.184761 | 1.071429 | 1.785714 | 2.5 | 16.137692 | 10.046828 | 2.005099 | -1.990244 | 2.153932 | -1.919565 | 6.058885 | 0.10426 | 2.271175 | 2.617311 | 497.316652 | 9.966255 | 7.734157 | 7.734157 | 6.808862 | 4.466432 | 4.466432 | 3.130305 | 3.130305 | 2.219379 | 2.219379 | 1.460439 | 1.460439 | -1.89 | 2,243.920686 | 8.696948 | 3.462418 | 1.443423 | 82.679813 | 0 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 42.977138 | 22.914836 | 5.563451 | 0 | 4.794537 | 16.555693 | 0 | 0 | 0 | 0 | 0 | 60.682977 | 0 | 0 | 0 | 0 | 0 | 0 | 5.783245 | 0 | 0 | 10.357989 | 55.119525 | 0 | 10.772448 | 0 | 17.07 | 0 | 4.794537 | 0 | 5.783245 | 5.563451 | 10.772448 | 6.07602 | 0 | 42.464569 | 6.578936 | 0 | 0 | 0 | 11.339058 | 2.229919 | 0.693241 | -0.03171 | 13.63124 | 1.337407 | 3.467511 | 0 | 0 | 14 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 3.2085 | 58.4755 | 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 | 2 | 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 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)C1=CC2=CC=CC=C2C=C1
|
3,798 | 14.280084 | 14.280084 | 0.043949 | -1.016248 | 0.203288 | 709.682 | 664.322 | 708.252247 | 252 | 0 | 0.307992 | -0.507967 | 0.507967 | 0.307992 | 0.93617 | 1.617021 | 2.319149 | 79.918732 | 9.953667 | 2.340291 | -2.314866 | 2.294049 | -2.547501 | 9.10269 | -0.149485 | 3.319575 | 1.740586 | 1,633.829852 | 34.41312 | 27.802314 | 29.388311 | 22.226162 | 16.012011 | 16.805009 | 12.850945 | 13.643943 | 8.669861 | 9.346727 | 6.277093 | 6.866132 | -4.12 | 13,012,586,326.495592 | 35.729036 | 15.647174 | 9.244985 | 283.993588 | 30.360856 | 17.833193 | 0 | 17.721539 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 55.828434 | 84.786709 | 30.289325 | 23.169825 | 29.021539 | 50.523713 | 0 | 20.517465 | 11.835812 | 84.531461 | 7.047672 | 75.91016 | 0 | 5.749512 | 10.633577 | 0 | 5.749512 | 15.929944 | 63.91658 | 30.335833 | 11.835812 | 71.049895 | 64.783257 | 0 | 10.902925 | 0 | 140.83 | 42.013154 | 24.284676 | 0 | 36.334147 | 23.008291 | 22.039481 | 17.032644 | 26.104143 | 51.960417 | 37.62352 | 4.736863 | 6.474385 | 3.599385 | 59.211347 | 16.660143 | 3.287347 | -1.926431 | 11.202982 | 2.762202 | 9.266645 | 1.545328 | 0.444444 | 47 | 4 | 10 | 0 | 1 | 1 | 2 | 1 | 3 | 6 | 4 | 11 | 3 | 0 | 0 | 0 | 4 | 5.7018 | 184.3459 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 0 | 0 |
CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
|
3,799 | 6.33037 | 6.33037 | 0.565263 | 0.565263 | 0.305355 | 525.331 | 498.115 | 523.098434 | 174 | 0 | 0.281901 | -0.326189 | 0.326189 | 0.281901 | 0.757576 | 1.30303 | 1.818182 | 35.500448 | 10.230112 | 2.299907 | -2.225393 | 2.44904 | -2.347298 | 6.427657 | -0.669982 | 3.240603 | 1.802085 | 1,189.628041 | 23.861078 | 19.170591 | 22.194307 | 15.853304 | 11.19154 | 12.703397 | 7.729279 | 9.35808 | 6.059821 | 7.504121 | 4.61101 | 5.242626 | -1.85 | 28,798,380.169473 | 24.280145 | 9.79204 | 4.120067 | 214.745914 | 9.799819 | 5.820974 | 11.033401 | 0 | 5.824404 | 0 | 0 | 9.134199 | 0 | 0 | 52.47978 | 45.903703 | 31.298267 | 44.554819 | 4.5671 | 74.887954 | 0 | 4.5671 | 0 | 40.784462 | 22.889332 | 68.15342 | 0 | 0 | 14.366919 | 11.374773 | 0 | 46.40376 | 17.656612 | 13.089513 | 0 | 33.519353 | 42.238483 | 20.090533 | 17.109422 | 0 | 15.29 | 0 | 0 | 0 | 0 | 20.090533 | 60.232578 | 0 | 0 | 24.265468 | 64.857028 | 46.40376 | 4.516214 | 25.32148 | 4.516214 | 2.261053 | 4.29251 | 2.190519 | 7.791331 | 6.393215 | 11.828574 | 0 | 0.32 | 33 | 0 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 3 | 0 | 8 | 6 | 0 | 0 | 0 | 4 | 7.8032 | 143.12 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 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 |
CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl
|
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