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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,400 | 12.948896 | 12.948896 | 0.132058 | -1.795756 | 0.436683 | 434.305 | 407.089 | 434.212536 | 166 | 0 | 0.475305 | -0.425729 | 0.475305 | 0.425729 | 1.15625 | 1.875 | 2.5625 | 16.378703 | 9.753489 | 2.377182 | -2.282064 | 2.196586 | -2.557673 | 6.433382 | -0.139083 | 3.285517 | 1.647122 | 979.461721 | 23.087211 | 17.723789 | 17.723789 | 15.384249 | 10.642881 | 10.642881 | 8.030873 | 8.030873 | 5.653407 | 5.653407 | 4.003079 | 4.003079 | -3.185065 | 16,909,977.000907 | 23.477467 | 10.910407 | 5.947316 | 187.343311 | 25.998411 | 6.041841 | 0 | 11.814359 | 0 | 7.118392 | 9.589074 | 0 | 5.261892 | 0 | 42.464569 | 48.942924 | 6.544756 | 23.615706 | 19.63712 | 18.932752 | 5.261892 | 10.216698 | 5.733667 | 43.708161 | 6.544756 | 71.287658 | 0 | 6.069221 | 11.050456 | 0 | 0 | 0 | 58.450337 | 22.430718 | 11.331113 | 29.531998 | 54.597304 | 0 | 0 | 0 | 139.68 | 31.050446 | 19.63712 | 0 | 12.328001 | 36.934124 | 5.563451 | 4.89991 | 24.265468 | 36.401057 | 5.316789 | 10.995559 | 0 | 0 | 27.372351 | 31.297193 | 8.213644 | -1.723512 | 16.726314 | 1.649875 | 0.426557 | -1.795756 | 0.347826 | 32 | 5 | 8 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 4 | 9 | 8 | 0 | 1 | 1 | 3 | 0.15858 | 119.8397 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
B(C(CC1=CC(=CC=C1)C#N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)(O)O
|
1,401 | 13.257785 | 13.257785 | 0.133241 | -0.144248 | 0.823531 | 326.465 | 304.289 | 326.145284 | 120 | 0 | 0.248177 | -0.292736 | 0.292736 | 0.248177 | 1 | 1.478261 | 1.956522 | 32.166581 | 10.136652 | 2.316991 | -2.351411 | 2.476433 | -2.457219 | 7.993844 | -0.122021 | 2.595607 | 2.059108 | 666.52073 | 16.396977 | 13.82129 | 14.637786 | 11.168234 | 8.108787 | 8.925283 | 5.608343 | 6.69212 | 4.370094 | 5.500363 | 3.056414 | 4.11435 | -1.78 | 216,785.125262 | 16.091008 | 6.768441 | 2.886845 | 141.84156 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 14.594357 | 0 | 0 | 0 | 49.874828 | 44.278718 | 9.790967 | 17.416613 | 4.794537 | 29.043837 | 0 | 4.89991 | 0 | 36.604019 | 17.989423 | 48.530937 | 0 | 0 | 4.89991 | 11.374773 | 0 | 11.761885 | 29.938443 | 4.794537 | 0 | 20.771212 | 58.321903 | 0 | 0 | 0 | 23.55 | 0 | 4.794537 | 0 | 11.949021 | 0 | 34.255252 | 0 | 11.761885 | 48.221849 | 30.880118 | 0 | 0 | 1.727786 | 19.602246 | 0 | 1.972604 | 0.133241 | 16.124296 | 0 | 7.939827 | 0 | 0.315789 | 23 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 4.5462 | 96.536 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)C(C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
|
1,402 | 12.405018 | 12.405018 | 0.028379 | -1.38339 | 0.240664 | 482.449 | 460.273 | 482.143764 | 182 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1 | 1.685714 | 2.285714 | 16.374051 | 9.907115 | 2.235248 | -2.154823 | 2.234381 | -2.406435 | 5.964302 | -0.140828 | 2.794761 | 1.77625 | 1,349.878655 | 25.697942 | 18.224919 | 18.224919 | 16.544622 | 10.415035 | 10.415035 | 7.820788 | 7.820788 | 5.362586 | 5.362586 | 3.556888 | 3.556888 | -4.74 | 37,195,840.045751 | 24.893665 | 10.462397 | 6.191598 | 196.974001 | 31.354017 | 6.041841 | 0 | 5.948339 | 11.466447 | 17.907916 | 19.178149 | 4.794537 | 4.983979 | 0 | 18.199101 | 48.234015 | 11.984273 | 16.820831 | 34.497731 | 40.66636 | 0 | 15.284746 | 0 | 31.222212 | 5.733667 | 69.508728 | 0 | 0 | 16.609723 | 5.948339 | 0 | 0 | 55.144476 | 20.804433 | 0 | 40.244441 | 47.259107 | 0 | 10.902925 | 0 | 212.77 | 47.754931 | 34.185741 | 0 | 29.739658 | 16.643604 | 0 | 24.265468 | 18.199101 | 0 | 15.284746 | 10.840195 | 0 | 0 | 64.838993 | 30.211262 | 6.51313 | -5.43027 | 9.029824 | -0.66294 | 0 | 0 | 0.217391 | 35 | 7 | 12 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 6 | 12 | 10 | 0 | 0 | 0 | 3 | 0.964 | 123.0587 | 3 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 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 |
C1=CC(=CC=C1C(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
|
1,403 | 12.467227 | 12.467227 | 0.032311 | -1.322121 | 0.268189 | 477.477 | 454.293 | 477.164833 | 180 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.171429 | 1.885714 | 2.514286 | 16.371446 | 10.09234 | 2.214603 | -2.229133 | 2.197829 | -2.406501 | 5.965531 | -0.140088 | 2.810958 | 1.762132 | 1,359.562723 | 25.534805 | 18.523777 | 18.523777 | 16.671943 | 10.499996 | 10.499996 | 7.710892 | 7.710892 | 5.199647 | 5.199647 | 3.470705 | 3.470705 | -4.85 | 42,493,846.436462 | 24.785774 | 10.845559 | 6.354462 | 199.142247 | 31.147399 | 6.041841 | 0 | 5.948339 | 11.466447 | 11.938611 | 14.383612 | 4.794537 | 4.983979 | 6.42335 | 11.986801 | 48.382476 | 24.216416 | 17.447681 | 24.596666 | 40.384441 | 0 | 15.284746 | 0 | 25.42824 | 17.178334 | 63.945277 | 0 | 12.343784 | 21.509633 | 11.635726 | 0 | 0 | 50.613399 | 16.133831 | 12.343784 | 28.763083 | 47.259107 | 0 | 10.902925 | 0 | 178.71 | 29.446898 | 24.284676 | 0 | 30.89819 | 23.135068 | 5.563451 | 12.132734 | 24.265468 | 10.966277 | 21.20518 | 17.263545 | 0 | 0 | 55.071526 | 20.706431 | 7.40572 | -0.498888 | 10.294028 | 4.908109 | 0.613073 | 0 | 0.208333 | 35 | 6 | 11 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 5 | 11 | 10 | 0 | 0 | 0 | 3 | 1.1929 | 128.8609 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
1,404 | 10.321804 | 10.321804 | 0.227933 | -0.739683 | 0.263028 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.956522 | 1.695652 | 2.434783 | 16.365188 | 10.153354 | 1.935 | -1.984731 | 2.015263 | -1.980808 | 5.660605 | -0.136604 | 2.518009 | 3.613799 | 391.690967 | 17.175516 | 14.362789 | 14.362789 | 11.163902 | 8.69608 | 8.69608 | 5.576363 | 5.576363 | 3.299305 | 3.299305 | 1.953615 | 1.953615 | -1.61 | 89,190.380163 | 21.39 | 16.755264 | 18.341087 | 140.664729 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 68.373541 | 38.52493 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 19.262465 | 19.262465 | 0 | 42.532141 | 12.999757 | 5.106527 | 0 | 0 | 10.321804 | 18.264272 | 0 | -0.739683 | 0 | 23.456425 | 2.197181 | 0 | 0.55 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 0 | 0 | 0 | 0 | 5.1875 | 97.4296 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O
|
1,405 | 10.343093 | 10.343093 | 0.257576 | -0.714734 | 0.2637 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.913043 | 1.521739 | 2.217391 | 16.595618 | 10.123994 | 2.354077 | -1.913121 | 2.286094 | -1.918716 | 5.660603 | -0.136603 | 3.269413 | 1.923592 | 395.690967 | 16.752866 | 14.45358 | 14.45358 | 11.236382 | 9.059115 | 9.059115 | 6.116055 | 6.116055 | 3.932373 | 3.932373 | 2.444568 | 2.444568 | -1.35 | 195,841.117321 | 19.696189 | 13.122341 | 11.820719 | 140.667812 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 56.221501 | 44.945751 | 6.420822 | 12.207933 | 14.637928 | 5.969305 | 0 | 0 | 0 | 83.339886 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 23.283765 | 9.5314 | 0 | 71.131953 | 36.456121 | 0 | 0 | 0 | 49.83 | 5.969305 | 4.794537 | 0 | 6.420822 | 12.207933 | 32.104108 | 25.683286 | 0 | 0 | 43.379858 | 9.84339 | 5.650645 | 0 | 10.343093 | 8.516522 | 0 | -0.714734 | 0 | 23.806525 | 2.231282 | 0 | 0.65 | 23 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 14 | 0 | 1 | 1 | 1 | 5.4279 | 95.5608 | 1 | 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 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O
|
1,406 | 13.046582 | 13.046582 | 0.072496 | -0.758115 | 0.493258 | 433.593 | 394.281 | 433.294057 | 174 | 0 | 0.242662 | -0.493586 | 0.493586 | 0.242662 | 1.129032 | 1.83871 | 2.483871 | 16.476822 | 9.97925 | 2.286746 | -2.28528 | 2.158318 | -2.558858 | 5.876127 | -0.13068 | 2.722642 | 2.169823 | 690.569754 | 22.802754 | 19.317858 | 19.317858 | 14.756928 | 11.461665 | 11.461665 | 9.158367 | 9.158367 | 5.505555 | 5.505555 | 3.517722 | 3.517722 | -2.12 | 4,905,526.166132 | 25.143257 | 12.666044 | 8.871039 | 185.87494 | 25.793756 | 11.791353 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 39.827683 | 55.339219 | 12.965578 | 18.752689 | 19.432465 | 11.814359 | 0 | 15.950366 | 11.835812 | 71.565883 | 19.696395 | 29.82892 | 0 | 5.749512 | 20.687229 | 0 | 5.749512 | 0 | 54.80493 | 16.009896 | 11.835812 | 52.520865 | 24.265468 | 0 | 0 | 0 | 99.69 | 18.187648 | 14.695602 | 0 | 17.732266 | 38.332009 | 24.278541 | 0 | 0 | 38.112943 | 29.79784 | 4.736863 | 5.71578 | 0 | 25.386909 | 19.987661 | 0.998967 | 0.817648 | 6.556689 | 1.611216 | 9.758464 | 0 | 0.666667 | 31 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 4 | 7 | 7 | 0 | 0 | 0 | 3 | 2.0239 | 121.9059 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 12 | 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 |
CC(C)CCNCC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)C(C)C)O
|
1,407 | 11.611763 | 11.611763 | 0.026871 | -0.809527 | 0.277878 | 368.47 | 336.214 | 368.219889 | 148 | 0 | 0.30853 | -0.48123 | 0.48123 | 0.30853 | 1.307692 | 2.076923 | 2.769231 | 16.547455 | 9.87101 | 2.350786 | -2.324287 | 2.269161 | -2.407801 | 5.710292 | -0.163004 | 2.571136 | 2.53599 | 484.693078 | 19.363597 | 15.549149 | 15.549149 | 12.434759 | 9.543534 | 9.543534 | 6.830905 | 6.830905 | 4.522275 | 4.522275 | 2.981401 | 2.981401 | -1.66 | 382,831.850997 | 22.381085 | 12.654239 | 9.152523 | 155.107405 | 20.056445 | 6.103966 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 44.414262 | 31.759307 | 12.338728 | 18.628754 | 29.64552 | 11.938611 | 0 | 0 | 5.917906 | 83.023031 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 45.570092 | 14.325937 | 5.917906 | 64.711132 | 24.30408 | 0 | 0 | 0 | 104.06 | 30.25051 | 19.802129 | 0 | 18.759549 | 25.683286 | 19.262465 | 0 | 12.15204 | 12.15204 | 6.923737 | 9.84339 | 5.346614 | 0 | 22.08404 | 28.812204 | 0 | -1.50691 | 0 | 10.82866 | 2.102059 | 0 | 0.7 | 26 | 3 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 3 | 6 | 12 | 0 | 1 | 1 | 1 | 2.9776 | 98.5264 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 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 | 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 | 2 | 0 |
CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O
|
1,408 | 13.588681 | 13.588681 | 0.026631 | -1.830251 | 0.401287 | 511.527 | 482.295 | 511.184232 | 196 | 0 | 0.201489 | -0.506753 | 0.506753 | 0.201489 | 1.189189 | 1.918919 | 2.567568 | 16.693244 | 9.723691 | 2.471045 | -2.415101 | 2.482561 | -2.522543 | 6.300641 | -0.246668 | 2.842256 | 1.636278 | 1,309.440471 | 26.808672 | 20.685954 | 20.685954 | 17.462252 | 12.095764 | 12.095764 | 10.01592 | 10.01592 | 7.6653 | 7.6653 | 5.584088 | 5.584088 | -3.15 | 143,712,244.157509 | 25.497503 | 8.999805 | 3.960325 | 212.49293 | 35.263839 | 17.100074 | 17.856517 | 5.783245 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 12.132734 | 31.54366 | 41.99466 | 36.5486 | 43.913783 | 17.349735 | 0 | 0 | 5.733667 | 69.354757 | 7.109798 | 57.646177 | 0 | 11.499024 | 10.47053 | 0 | 11.499024 | 0 | 69.919966 | 20.689085 | 0 | 75.762867 | 24.265468 | 0 | 0 | 0 | 165.61 | 59.344064 | 29.703194 | 0 | 52.829234 | 5.563451 | 0 | 26.166269 | 19.056471 | 0 | 0 | 19.944256 | 17.184354 | 0 | 39.459977 | 32.768761 | 4.681147 | -1.82518 | 5.466586 | -3.764995 | 2.895541 | 1.383809 | 0.444444 | 37 | 5 | 10 | 2 | 1 | 3 | 2 | 0 | 2 | 10 | 4 | 10 | 4 | 0 | 1 | 1 | 5 | 1.3233 | 128.6778 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 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 |
CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)C)O)N)O
|
1,409 | 11.425903 | 11.425903 | 0.014313 | -0.861136 | 0.752986 | 344.451 | 316.227 | 344.198759 | 136 | 0 | 0.330752 | -0.507509 | 0.507509 | 0.330752 | 1.32 | 2.08 | 2.76 | 16.505003 | 9.666311 | 2.462598 | -2.464705 | 2.537792 | -2.453981 | 5.866726 | -0.132789 | 2.532159 | 1.974349 | 702.092755 | 18.18987 | 15.340316 | 15.340316 | 11.830536 | 9.302604 | 9.302604 | 7.876703 | 7.876703 | 5.704189 | 5.704189 | 4.349243 | 4.349243 | -1.97 | 346,217.036433 | 17.840262 | 6.736594 | 3.394105 | 149.067804 | 14.949918 | 17.100074 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 25.841401 | 57.226947 | 22.972368 | 0 | 19.744455 | 5.969305 | 0 | 0 | 5.917906 | 70.815098 | 0 | 34.908762 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 21.783411 | 11.215359 | 5.917906 | 69.920129 | 23.781859 | 0 | 0 | 0 | 66.76 | 5.969305 | 15.007592 | 0 | 23.186375 | 18.414748 | 36.13888 | 6.420822 | 0 | 18.208754 | 20.771212 | 4.736863 | 6.275592 | 0 | 11.425903 | 20.05928 | 1.933016 | 0.268501 | 3.882379 | 7.271644 | 6.300351 | 0 | 0.571429 | 25 | 2 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 3 | 2 | 4 | 5 | 0 | 0 | 0 | 3 | 4.8005 | 97.2266 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)O
|
1,410 | 10.321923 | 10.321923 | 0.220151 | -0.746729 | 0.238308 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.875 | 1.625 | 2.375 | 16.365232 | 10.137735 | 1.935656 | -1.99196 | 2.024846 | -1.981602 | 5.660609 | -0.136605 | 2.551076 | 3.608859 | 407.861911 | 17.882623 | 14.517109 | 14.517109 | 11.663902 | 8.805201 | 8.805201 | 5.653523 | 5.653523 | 3.353865 | 3.353865 | 1.996163 | 1.996163 | -1.65 | 146,209.846465 | 22.35 | 17.699934 | 18.39914 | 145.458962 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 55.028982 | 44.945751 | 13.027704 | 6.103966 | 20.114119 | 5.969305 | 0 | 0 | 0 | 63.891361 | 6.606882 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 33.999736 | 4.794537 | 0 | 57.787395 | 48.608161 | 0 | 0 | 0 | 77.76 | 12.073272 | 9.901065 | 0 | 13.027704 | 12.841643 | 38.52493 | 0 | 6.07602 | 36.456121 | 6.07602 | 10.213055 | 0 | 0 | 10.321923 | 26.919074 | 0 | -0.746729 | 0 | 22.240598 | 0.265134 | 0 | 0.55 | 24 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 15 | 0 | 0 | 0 | 0 | 4.1599 | 98.8414 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
C(CCC=CCC(C=CC=CCC=CCCCC(=O)O)O)CCO
|
1,411 | 10.318723 | 10.318723 | 0.230016 | -0.738153 | 0.263028 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.956522 | 1.695652 | 2.434783 | 16.365188 | 10.141246 | 1.933651 | -1.989555 | 2.022715 | -1.981334 | 5.660607 | -0.136604 | 2.518923 | 3.621524 | 391.690967 | 17.175516 | 14.362789 | 14.362789 | 11.163902 | 8.69608 | 8.69608 | 5.576363 | 5.576363 | 3.299305 | 3.299305 | 1.957583 | 1.957583 | -1.61 | 89,230.345311 | 21.39 | 16.755264 | 18.341087 | 140.664729 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 68.373541 | 38.52493 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 19.262465 | 19.262465 | 6.07602 | 36.456121 | 12.999757 | 5.106527 | 0 | 0 | 10.318723 | 18.255593 | 0 | -0.738153 | 0 | 23.468354 | 2.195483 | 0 | 0.55 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 0 | 0 | 0 | 0 | 5.1875 | 97.4296 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
|
1,412 | 10.281032 | 10.281032 | 0.234957 | -0.735252 | 0.31919 | 280.408 | 252.184 | 280.203845 | 114 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.1 | 1.9 | 2.6 | 16.365185 | 10.111329 | 1.960075 | -2.024268 | 2.039658 | -2.002626 | 5.660592 | -0.136603 | 2.405646 | 3.544305 | 316.196806 | 15.054195 | 12.500982 | 12.500982 | 9.663902 | 7.54625 | 7.54625 | 4.869256 | 4.869256 | 2.884163 | 2.884163 | 1.713026 | 1.713026 | -1.35 | 20,096.767058 | 18.65 | 14.067454 | 14.71006 | 122.259505 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 62.642323 | 25.683286 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 64.394277 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 58.29031 | 36.456121 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 12.524788 | 6.420822 | 25.683286 | 12.841643 | 0 | 36.456121 | 6.923737 | 5.106527 | 0 | 0 | 10.281032 | 18.100618 | 0 | -0.735252 | 0 | 18.200678 | 2.152926 | 0 | 0.588235 | 20 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 12 | 0 | 0 | 0 | 0 | 4.2412 | 83.6726 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(C=CC=CCC=CCCCC(=O)O)O
|
1,413 | 10.335922 | 10.335922 | 0.220749 | -0.745469 | 0.132583 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1 | 1.75 | 2.458333 | 17.111577 | 10.14063 | 1.994174 | -2.037051 | 2.043337 | -2.044179 | 5.660609 | -0.264336 | 2.569224 | 3.792877 | 407.861911 | 17.882623 | 14.771037 | 14.771037 | 11.701907 | 8.856157 | 8.856157 | 5.652876 | 5.652876 | 3.418015 | 3.418015 | 2.026121 | 2.026121 | -1.65 | 153,896.492629 | 22.35 | 17.699934 | 16.715932 | 145.707569 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 68.373541 | 38.52493 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 66.76 | 5.969305 | 4.794537 | 0 | 12.524788 | 12.841643 | 19.262465 | 19.262465 | 0 | 42.532141 | 17.887328 | 10.363763 | 0 | 0 | 14.771384 | 17.372536 | 0 | -0.745469 | 0 | 23.414124 | 2.187425 | 0 | 0.55 | 24 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 15 | 0 | 0 | 0 | 0 | 5.6848 | 98.9246 | 1 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO
|
1,414 | 10.343769 | 10.343769 | 0.320153 | -0.672938 | 0.275611 | 296.451 | 264.195 | 296.235145 | 122 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1 | 1.761905 | 2.52381 | 16.595645 | 10.078058 | 2.357975 | -1.977521 | 2.298787 | -1.92985 | 5.660181 | -0.136654 | 3.192175 | 1.805273 | 298.838564 | 15.338653 | 13.558393 | 13.558393 | 10.236382 | 8.759455 | 8.759455 | 6.116055 | 6.116055 | 4.076335 | 4.076335 | 2.652888 | 2.652888 | -0.83 | 72,957.169155 | 18.219579 | 11.78908 | 10.527146 | 129.317134 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 57.600707 | 32.104108 | 6.420822 | 12.207933 | 14.637928 | 5.969305 | 0 | 0 | 0 | 96.181529 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 23.283765 | 9.5314 | 0 | 83.973597 | 12.15204 | 0 | 0 | 0 | 49.83 | 5.969305 | 4.794537 | 0 | 0 | 18.628754 | 32.104108 | 38.52493 | 0 | 0 | 19.075777 | 9.84339 | 5.655663 | 0 | 10.343769 | 8.522781 | 0 | -0.672938 | 0 | 18.747812 | 2.236247 | 0 | 0.833333 | 21 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 14 | 0 | 1 | 1 | 1 | 5.0957 | 86.5148 | 1 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
|
1,415 | 12.46502 | 12.46502 | 0.117859 | -0.585728 | 0.524433 | 412.482 | 384.258 | 412.188589 | 160 | 0 | 0.33599 | -0.488927 | 0.488927 | 0.33599 | 1.233333 | 1.966667 | 2.633333 | 16.554309 | 9.844026 | 2.417729 | -2.384833 | 2.527173 | -2.354794 | 5.969048 | -0.152015 | 2.636787 | 2.152804 | 1,107.102035 | 21.792164 | 18.327805 | 18.327805 | 14.125029 | 10.513134 | 10.513134 | 8.781361 | 8.781361 | 5.883468 | 5.883468 | 4.303583 | 4.303583 | -2.76 | 3,908,495.965156 | 20.510261 | 7.183365 | 3.280191 | 175.354431 | 18.62774 | 29.308007 | 5.58302 | 0 | 0 | 11.594892 | 4.794537 | 4.794537 | 0 | 0 | 20.268296 | 44.907525 | 18.90801 | 16.513127 | 23.422277 | 23.01457 | 0 | 0 | 5.917906 | 72.19305 | 0 | 39.252865 | 0 | 11.499024 | 15.099312 | 0 | 11.499024 | 0 | 17.674322 | 15.952222 | 5.917906 | 70.757566 | 21.354075 | 0 | 17.045264 | 0 | 74.97 | 23.299909 | 9.589074 | 0 | 12.021872 | 29.066317 | 22.933949 | 12.990104 | 0 | 39.846989 | 6.923737 | 18.62774 | 24.133022 | 0 | 24.391302 | 0.75475 | 1.687045 | 0.689949 | 1.531509 | 4.750301 | 11.312123 | 0 | 0.5 | 30 | 0 | 6 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 0 | 6 | 3 | 0 | 0 | 0 | 4 | 4.9509 | 113.981 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 6 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)OC(=O)C
|
1,416 | 12.323739 | 12.323739 | 0.005062 | -0.345699 | 0.798269 | 371.477 | 342.245 | 371.209658 | 146 | 0 | 0.335988 | -0.489443 | 0.489443 | 0.335988 | 1.259259 | 2 | 2.703704 | 16.51218 | 9.819681 | 2.399344 | -2.396652 | 2.515904 | -2.384077 | 5.937741 | 0.078935 | 2.580828 | 2.13736 | 959.16472 | 19.507707 | 16.848172 | 16.848172 | 12.731183 | 9.99894 | 9.99894 | 8.664899 | 8.664899 | 6.12612 | 6.12612 | 4.34461 | 4.34461 | -2.01 | 1,043,044.089525 | 18.357814 | 6.264353 | 2.833065 | 159.378973 | 19.624544 | 23.204041 | 5.58302 | 0 | 0 | 5.625586 | 0 | 4.794537 | 0 | 0 | 20.268296 | 45.597128 | 23.589565 | 10.949676 | 13.890877 | 10.969244 | 0 | 0 | 11.651574 | 78.048831 | 0 | 33.176845 | 0 | 11.499024 | 20.83298 | 0 | 11.499024 | 0 | 11.705017 | 12.841643 | 5.917906 | 70.192525 | 15.278055 | 0 | 10.969244 | 0 | 74.69 | 0 | 4.794537 | 0 | 29.29035 | 5.58302 | 59.258889 | 0 | 6.066367 | 6.923737 | 27.694949 | 19.624544 | 18.486552 | 0 | 12.323739 | 0.901646 | 9.413805 | 1.698041 | 1.357949 | 3.483483 | 10.418118 | 0 | 0.590909 | 27 | 2 | 5 | 0 | 2 | 2 | 1 | 1 | 2 | 5 | 1 | 5 | 2 | 0 | 0 | 0 | 4 | 4.2659 | 105.6894 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 6 | 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 |
CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)N
|
1,417 | 12.405008 | 12.405008 | 0.07897 | -0.508363 | 0.288081 | 395.459 | 370.259 | 395.184506 | 152 | 0 | 0.335987 | -0.489207 | 0.489207 | 0.335987 | 1.275862 | 2.034483 | 2.724138 | 16.511493 | 9.833701 | 2.397734 | -2.375962 | 2.527727 | -2.333085 | 5.968334 | 0.115511 | 2.64141 | 2.19538 | 1,125.304149 | 20.921921 | 17.352949 | 17.352949 | 13.769187 | 10.027382 | 10.027382 | 8.401078 | 8.401078 | 5.798314 | 5.798314 | 4.197834 | 4.197834 | -2.92 | 2,847,820.563635 | 19.398755 | 6.848817 | 3.059561 | 168.483201 | 13.890877 | 22.683095 | 0 | 0 | 0 | 5.625586 | 0 | 4.794537 | 0 | 0 | 25.382546 | 50.438654 | 22.459436 | 23.095483 | 13.890877 | 17.045264 | 0 | 0 | 11.032156 | 65.207187 | 0 | 49.695706 | 0 | 11.499024 | 15.099312 | 0 | 11.499024 | 0 | 11.705017 | 6.420822 | 5.917906 | 63.771703 | 26.468325 | 0 | 27.488105 | 0 | 97.43 | 17.268478 | 10.325666 | 0 | 12.021872 | 29.066317 | 22.933949 | 6.066367 | 0 | 39.846989 | 16.949699 | 13.890877 | 18.327497 | 0 | 15.47164 | 4.82789 | 10.968766 | 1.14227 | 1.028516 | 5.378502 | 9.938254 | 0 | 0.5 | 29 | 0 | 7 | 0 | 2 | 2 | 1 | 1 | 2 | 5 | 0 | 7 | 3 | 0 | 0 | 0 | 4 | 5.6981 | 111.361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 6 | 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 |
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)N=[N+]=[N-]
|
1,418 | 10.24944 | 10.24944 | 0.330375 | -0.668386 | 0.520803 | 230.348 | 204.14 | 230.188195 | 96 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.875 | 1.3125 | 1.75 | 16.461431 | 10.065433 | 1.960896 | -2.013309 | 2.099705 | -1.930369 | 5.660152 | -0.136653 | 2.253286 | 2.904708 | 157.256696 | 12.062632 | 10.541885 | 10.541885 | 7.770056 | 6.478208 | 6.478208 | 4.318518 | 4.318518 | 2.739104 | 2.739104 | 1.760062 | 1.760062 | -0.57 | 3,073.482057 | 15.43 | 12.4993 | 13.43 | 99.187857 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 44.945751 | 12.841643 | 20.137501 | 0 | 14.637928 | 5.969305 | 0 | 0 | 0 | 64.208216 | 13.71668 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.792512 | 9.5314 | 0 | 64.208216 | 0 | 0 | 0 | 0 | 46.53 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 19.448525 | 44.945751 | 7.109798 | 0 | 0 | 9.84339 | 4.985189 | 0 | 10.24944 | 8.446777 | 0 | -0.668386 | 0 | 11.022384 | 0.884115 | 1.747148 | 0.923077 | 16 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 12 | 0 | 0 | 0 | 0 | 3.6184 | 65.6818 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 |
COCCCCCCCCCCCC(=O)O
|
1,419 | 13.12761 | 13.12761 | 0.06335 | -0.508561 | 0.728812 | 368.429 | 344.237 | 368.162374 | 142 | 0 | 0.336001 | -0.48828 | 0.48828 | 0.336001 | 1.148148 | 1.888889 | 2.592593 | 16.511781 | 9.85767 | 2.391698 | -2.342947 | 2.488585 | -2.351584 | 6.13754 | 0.072767 | 2.580828 | 2.184162 | 1,041.074791 | 19.507707 | 16.342206 | 16.342206 | 12.731183 | 9.489974 | 9.489974 | 8.006462 | 8.006462 | 5.417005 | 5.417005 | 3.821858 | 3.821858 | -2.56 | 1,043,044.089525 | 17.833977 | 5.976614 | 2.6772 | 157.511001 | 13.890877 | 28.767492 | 11.366265 | 0 | 0 | 5.625586 | 4.794537 | 4.794537 | 0 | 0 | 20.268296 | 44.907525 | 6.066367 | 16.867582 | 18.685414 | 22.828509 | 0 | 0 | 5.917906 | 59.165346 | 0 | 39.252865 | 0 | 11.499024 | 15.099312 | 0 | 11.499024 | 0 | 17.488262 | 6.420822 | 5.917906 | 62.524399 | 21.354075 | 0 | 17.045264 | 0 | 65.74 | 11.226637 | 9.589074 | 0 | 23.388138 | 28.869521 | 17.547725 | 6.066367 | 0 | 46.770726 | 0 | 13.890877 | 17.972253 | 0 | 25.366881 | 0.709563 | 1.262549 | 0.699117 | 1.507341 | 5.202658 | 9.696306 | 0 | 0.454545 | 27 | 0 | 5 | 0 | 2 | 2 | 1 | 1 | 2 | 5 | 0 | 5 | 2 | 0 | 0 | 0 | 4 | 4.5294 | 103.8045 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)C(C(O4)C)C
|
1,420 | 12.325627 | 12.325627 | 0.00966 | -0.44273 | 0.560665 | 386.513 | 360.305 | 386.15518 | 144 | 0 | 0.335988 | -0.48914 | 0.48914 | 0.335988 | 1.222222 | 1.962963 | 2.666667 | 32.116997 | 9.862181 | 2.386855 | -2.375499 | 2.532429 | -2.324912 | 7.801432 | 0.131885 | 2.580828 | 2.166374 | 1,001.765468 | 19.507707 | 16.458522 | 17.352949 | 12.731183 | 9.627382 | 10.14378 | 8.196165 | 8.752506 | 5.622273 | 6.350747 | 3.979308 | 4.456222 | -1.88 | 1,043,044.089525 | 18.481772 | 6.333077 | 2.87052 | 164.504546 | 13.890877 | 17.100074 | 5.58302 | 0 | 0 | 5.625586 | 0 | 4.794537 | 12.628789 | 0 | 20.268296 | 44.907525 | 17.234211 | 22.617094 | 13.890877 | 29.674054 | 0 | 0 | 5.917906 | 64.415284 | 0 | 39.252865 | 0 | 11.499024 | 15.099312 | 0 | 11.499024 | 12.628789 | 11.705017 | 6.420822 | 5.917906 | 62.9798 | 21.354075 | 0 | 17.045264 | 0 | 48.67 | 5.601051 | 4.794537 | 0 | 22.897397 | 5.58302 | 46.417246 | 0 | 6.066367 | 19.923495 | 26.847232 | 26.519666 | 18.402498 | 4.886001 | 12.325627 | 0.798094 | 2.513101 | 1.656973 | 1.593698 | 5.832622 | 10.296941 | 0 | 0.5 | 27 | 0 | 4 | 0 | 2 | 2 | 1 | 1 | 2 | 5 | 1 | 5 | 2 | 0 | 0 | 0 | 4 | 5.3176 | 111.201 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 6 | 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 |
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)S
|
1,421 | 10.459183 | 10.459183 | 0.338929 | -0.65371 | 0.436631 | 311.51 | 274.214 | 311.282429 | 130 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1 | 1.727273 | 2.5 | 16.365139 | 9.952293 | 2.252601 | -2.207787 | 2.298224 | -2.32656 | 5.660181 | -0.136654 | 2.933133 | 1.98889 | 280.608748 | 16.045759 | 14.616764 | 14.616764 | 10.736382 | 9.688698 | 9.688698 | 7.012441 | 7.012441 | 5.061492 | 5.061492 | 3.703407 | 3.703407 | -0.57 | 95,227.111365 | 19.476664 | 12.92311 | 9.447766 | 136.807996 | 10.423316 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 58.29031 | 44.566771 | 12.462662 | 0 | 9.901065 | 5.969305 | 0 | 5.316789 | 5.917906 | 102.857081 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 23.66243 | 4.794537 | 5.917906 | 96.81524 | 0 | 0 | 0 | 0 | 49.33 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 24.80139 | 77.173794 | 0 | 0 | 12.240526 | 5.106527 | 0 | 0 | 10.459183 | 12.417429 | 0 | 0.216768 | 0.75481 | 17.020322 | 3.464822 | 0 | 0.947368 | 22 | 2 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 1 | 0 | 1 | 1 | 5.1403 | 93.2285 | 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 | 7 | 0 |
CCCCCCCNC1CCCC1CCCCCCC(=O)O
|
1,422 | 10.322939 | 10.322939 | 0.296905 | -0.692961 | 0.355493 | 296.451 | 264.195 | 296.235145 | 122 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1 | 1.714286 | 2.428571 | 16.365187 | 10.089669 | 1.96764 | -2.025584 | 2.076985 | -2.002712 | 5.660183 | -0.136654 | 2.443783 | 3.366936 | 294.838564 | 15.761302 | 13.467601 | 13.467601 | 10.163902 | 8.39642 | 8.39642 | 5.576363 | 5.576363 | 3.445331 | 3.445331 | 2.135646 | 2.135646 | -1.09 | 33,032.616797 | 19.91 | 15.301718 | 16.857283 | 129.314051 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 69.752747 | 25.683286 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 83.656741 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 77.552775 | 24.30408 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 6.103966 | 6.420822 | 51.366573 | 12.841643 | 0 | 18.22806 | 12.999757 | 5.106527 | 0 | 0 | 10.322939 | 18.17815 | 0 | -0.692961 | 0 | 18.528063 | 2.163809 | 0 | 0.722222 | 21 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 0 | 0 | 0 | 0 | 4.8553 | 88.3836 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
|
1,423 | 10.304922 | 10.304922 | 0.263016 | -0.717054 | 0.295625 | 294.435 | 264.195 | 294.219495 | 120 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.047619 | 1.857143 | 2.571429 | 16.365186 | 10.111094 | 1.961109 | -2.024282 | 2.042564 | -2.002622 | 5.660258 | -0.136644 | 2.443783 | 3.513264 | 329.35514 | 15.761302 | 13.208088 | 13.208088 | 10.163902 | 8.04625 | 8.04625 | 5.222809 | 5.222809 | 3.134163 | 3.134163 | 1.880302 | 1.880302 | -1.35 | 33,032.616797 | 19.65 | 15.046765 | 16.596553 | 128.624447 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 62.642323 | 32.104108 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 64.711132 | 36.456121 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 12.524788 | 0 | 38.52493 | 12.841643 | 0 | 24.30408 | 19.075777 | 5.106527 | 0 | 0 | 10.304922 | 18.146149 | 0 | -0.717054 | 0 | 19.608605 | 2.157378 | 0 | 0.611111 | 21 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 13 | 0 | 0 | 0 | 0 | 4.6313 | 88.2896 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC(C=CC=CCC=CCCCCC(=O)O)O
|
1,424 | 10.337956 | 10.337956 | 0.203301 | -0.699465 | 0.184969 | 312.45 | 280.194 | 312.23006 | 128 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.045455 | 1.772727 | 2.454545 | 17.111582 | 10.08949 | 2.020465 | -2.065574 | 2.086531 | -2.059594 | 5.660185 | -0.266658 | 2.501972 | 3.510022 | 310.209017 | 16.468409 | 13.87585 | 13.87585 | 10.701907 | 8.556497 | 8.556497 | 5.652876 | 5.652876 | 3.561977 | 3.561977 | 2.211203 | 2.211203 | -1.13 | 57,210.082403 | 20.87 | 16.244142 | 15.262486 | 134.356891 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 69.752747 | 25.683286 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 83.656741 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 77.552775 | 24.30408 | 0 | 0 | 0 | 66.76 | 5.969305 | 4.794537 | 0 | 12.524788 | 0 | 64.208216 | 0 | 0 | 18.22806 | 17.887328 | 10.363763 | 0 | 0 | 14.771793 | 17.304817 | 0 | -0.699465 | 0 | 18.470526 | 2.152329 | 0 | 0.722222 | 22 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 15 | 0 | 0 | 0 | 0 | 5.3526 | 89.8786 | 1 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
|
1,425 | 11.950687 | 11.950687 | 0.019291 | -0.785736 | 0.347613 | 354.487 | 320.215 | 354.240624 | 144 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.96 | 1.68 | 2.36 | 16.365311 | 9.856692 | 2.400635 | -2.217888 | 2.378495 | -2.222975 | 5.777981 | -0.136657 | 2.817703 | 2.377068 | 431.80245 | 18.65649 | 15.400414 | 15.400414 | 11.951596 | 9.698843 | 9.698843 | 7.225638 | 7.225638 | 5.173404 | 5.173404 | 3.673202 | 3.673202 | -1.2 | 271,685.710636 | 21.842017 | 12.201558 | 8.63432 | 150.683462 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 31.917421 | 50.360742 | 19.262465 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 11.835812 | 89.760708 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 11.835812 | 77.552775 | 12.15204 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 24.039879 | 44.945751 | 19.262465 | 0 | 0 | 12.15204 | 6.923737 | 5.106527 | 0 | 0 | 22.411308 | 28.985939 | 0 | -0.583918 | 0 | 10.241693 | 2.111645 | 0 | 0.8 | 25 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 13 | 1 | 0 | 1 | 1 | 3.4751 | 97.2374 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O
|
1,426 | 12.159681 | 12.159681 | 0.020977 | -0.75773 | 0.412547 | 356.503 | 320.215 | 356.256274 | 146 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.08 | 1.8 | 2.48 | 16.365288 | 9.846652 | 2.400973 | -2.220601 | 2.363567 | -2.223496 | 5.837876 | -0.136699 | 2.817703 | 2.29609 | 395.547751 | 18.65649 | 15.659927 | 15.659927 | 11.951596 | 10.05905 | 10.05905 | 7.581715 | 7.581715 | 5.464832 | 5.464832 | 3.937606 | 3.937606 | -0.94 | 271,685.710636 | 22.101563 | 12.419164 | 8.816308 | 151.373066 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 45.448667 | 38.022014 | 18.759549 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 11.835812 | 102.602351 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 11.835812 | 90.394418 | 0 | 0 | 0 | 0 | 94.83 | 12.073272 | 19.802129 | 0 | 36.564667 | 19.262465 | 51.366573 | 0 | 0 | 0 | 6.923737 | 5.106527 | 0 | 0 | 22.639872 | 28.889192 | 0 | -0.7085 | 0 | 9.208059 | 2.138044 | 0 | 0.9 | 25 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 14 | 1 | 0 | 1 | 1 | 3.6991 | 97.3314 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O
|
1,427 | 11.32296 | 11.32296 | 0.203639 | -0.700737 | 0.302763 | 280.408 | 252.184 | 280.203845 | 114 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.9 | 1.6 | 2.3 | 16.365152 | 10.092299 | 1.955341 | -1.973877 | 2.071701 | -1.928492 | 5.892625 | -0.136691 | 2.417017 | 3.370086 | 316.196806 | 15.054195 | 12.644179 | 12.644179 | 9.663902 | 7.742992 | 7.742992 | 5.057316 | 5.057316 | 3.067474 | 3.067474 | 1.840759 | 1.840759 | -1.38 | 20,261.849468 | 18.62 | 14.038108 | 14.680168 | 122.316397 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 50.835084 | 31.759307 | 12.841643 | 0 | 14.695602 | 11.75255 | 0 | 0 | 0 | 71.131953 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 0 | 71.131953 | 24.30408 | 0 | 0 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 12.204067 | 6.420822 | 51.366573 | 0 | 6.07602 | 12.15204 | 12.999757 | 5.106527 | 0 | 0 | 21.62436 | 8.48384 | 0 | -0.497097 | 0 | 16.640315 | 2.081915 | 0 | 0.647059 | 20 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 13 | 0 | 0 | 0 | 0 | 4.6734 | 82.7668 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 5 | 0 |
CCCCC(=O)C=CC=CCCCCCCCC(=O)O
|
1,428 | 10.345662 | 10.345662 | 0.072284 | -0.846834 | 0.289387 | 334.456 | 304.216 | 334.214409 | 134 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.958333 | 1.625 | 2.25 | 16.3653 | 10.127841 | 2.007604 | -2.017505 | 2.022065 | -2.032099 | 5.660475 | -0.136702 | 2.533028 | 3.847443 | 465.765858 | 18.045759 | 14.525545 | 14.525545 | 11.557749 | 8.611726 | 8.611726 | 5.590147 | 5.590147 | 3.231916 | 3.231916 | 1.868323 | 1.868323 | -1.83 | 129,546.639312 | 22.17 | 16.042815 | 16.538968 | 145.147791 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.840869 | 56.221501 | 19.262465 | 19.262465 | 12.207933 | 20.114119 | 5.969305 | 0 | 0 | 0 | 70.498243 | 0 | 36.456121 | 0 | 11.840869 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 11.840869 | 58.29031 | 36.456121 | 0 | 0 | 0 | 77.76 | 18.177238 | 15.007592 | 0 | 6.420822 | 19.262465 | 12.841643 | 12.841643 | 36.456121 | 0 | 18.764606 | 5.106527 | 0 | 0 | 10.345662 | 27.803317 | 0 | 5.18789 | 0 | 14.838862 | 2.157602 | 0 | 0.55 | 24 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 12 | 0 | 0 | 0 | 0 | 3.6055 | 97.4554 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CCCCCC#CCC(C=CC=CC=CC(CCCC(=O)O)O)O
|
1,429 | 10.333047 | 10.333047 | 0.259071 | -0.713925 | 0.2637 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.956522 | 1.652174 | 2.347826 | 16.595647 | 10.095978 | 2.357891 | -1.926797 | 2.298056 | -1.919173 | 5.660603 | -0.136603 | 3.265298 | 1.900512 | 395.690967 | 16.752866 | 14.45358 | 14.45358 | 11.236382 | 9.059115 | 9.059115 | 6.116055 | 6.116055 | 3.954 | 3.954 | 2.497318 | 2.497318 | -1.35 | 195,379.092965 | 19.696189 | 13.122341 | 11.820719 | 140.667812 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 62.642323 | 38.52493 | 6.420822 | 12.207933 | 14.637928 | 5.969305 | 0 | 0 | 0 | 83.339886 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 23.283765 | 9.5314 | 0 | 71.131953 | 36.456121 | 0 | 0 | 0 | 49.83 | 5.969305 | 4.794537 | 0 | 6.420822 | 12.207933 | 32.104108 | 25.683286 | 0 | 0 | 43.379858 | 9.84339 | 5.655027 | 0 | 10.333047 | 8.508488 | 0 | -0.713925 | 0 | 23.8178 | 2.232897 | 0 | 0.65 | 23 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 14 | 0 | 1 | 1 | 1 | 5.4279 | 95.5608 | 1 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O
|
1,430 | 9.952034 | 9.952034 | 0.240237 | 0.240237 | 0.71567 | 380.311 | 362.167 | 379.035395 | 116 | 0 | 0.130047 | -0.50675 | 0.50675 | 0.130047 | 1.363636 | 2.136364 | 2.818182 | 79.918731 | 10.038131 | 2.243616 | -2.24688 | 2.420098 | -2.234453 | 9.104427 | 0.320355 | 2.873798 | 2.249372 | 786.61005 | 15.853007 | 12.721712 | 15.124205 | 10.540913 | 6.977643 | 9.164488 | 5.492979 | 7.196661 | 3.881361 | 5.33317 | 2.756537 | 4.085954 | -1.24 | 125,984.44704 | 15.647923 | 6.101656 | 2.488808 | 141.947431 | 14.990416 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 11.761885 | 0 | 0 | 54.480158 | 22.899373 | 27.419117 | 5.106527 | 38.594754 | 0 | 14.867867 | 0 | 6.041841 | 26.103967 | 34.562592 | 0 | 17.006891 | 0 | 0 | 5.749512 | 27.691829 | 46.078361 | 0 | 0 | 11.735769 | 28.868664 | 0 | 22.160304 | 0 | 52.15 | 0 | 5.106527 | 0 | 11.791353 | 4.47272 | 33.607086 | 0 | 6.066367 | 30.091463 | 46.164945 | 4.983979 | 0.704555 | 5.302832 | 10.373739 | 10.916763 | 4.025602 | 1.2246 | 5.810833 | 4.061792 | 0 | 4.162617 | 0.3125 | 22 | 2 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 2 | 6 | 4 | 0 | 0 | 0 | 3 | 4.1015 | 96.8905 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 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 | 1 | 0 | 3 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(CSC)C1=C2C(=C3C(=N2)C=CC(=C3Br)O)C=CN1
|
1,431 | 5.51415 | 5.51415 | 0.568613 | 0.568613 | 0.534548 | 177.251 | 162.131 | 177.126597 | 70 | 0 | 0.090927 | -0.3877 | 0.3877 | 0.090927 | 1.384615 | 2.076923 | 2.692308 | 14.831442 | 10.123369 | 1.923897 | -1.999733 | 2.05052 | -2.051472 | 5.768478 | 1.02113 | 2.150079 | 2.71881 | 300.793097 | 9.681798 | 7.825529 | 7.825529 | 6.219545 | 4.265232 | 4.265232 | 2.981684 | 2.981684 | 1.738128 | 1.738128 | 1.070967 | 1.070967 | -1.35 | 885.832547 | 9.735837 | 4.620926 | 3.253517 | 78.466275 | 11.467335 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 24.265468 | 18.05064 | 6.544756 | 12.380376 | 0 | 5.83562 | 0 | 0 | 16.45974 | 20.01325 | 0 | 35.392371 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 5.83562 | 13.089513 | 0 | 18.05064 | 29.257873 | 0 | 0 | 0 | 64.4 | 0 | 0 | 0 | 0 | 18.925133 | 11.126903 | 0 | 6.923737 | 24.265468 | 4.992405 | 11.467335 | 0 | 0 | 4.123851 | 0 | 13.223523 | 0.6094 | 8.055014 | 0 | 2.988212 | 0 | 0.3 | 13 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 3 | 0 | 0 | 0 | 1 | 1.0224 | 55.3338 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=NCC1=CC=CC(=C1)CN)N
|
1,432 | 10.352587 | 10.352587 | 0.298771 | -0.68119 | 0.285373 | 324.505 | 288.217 | 324.266445 | 134 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.913043 | 1.565217 | 2.217391 | 16.36519 | 10.069508 | 1.969902 | -2.026022 | 2.098043 | -2.002706 | 5.660187 | -0.136655 | 2.514862 | 3.317904 | 320.848476 | 17.175516 | 14.881815 | 14.881815 | 11.163902 | 9.39642 | 9.39642 | 6.28347 | 6.28347 | 3.945331 | 3.945331 | 2.489199 | 2.489199 | -1.09 | 88,995.92885 | 21.91 | 17.266798 | 18.862297 | 142.043935 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 82.594391 | 25.683286 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 96.498385 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 90.394418 | 24.30408 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 6.103966 | 6.420822 | 38.52493 | 38.52493 | 0 | 18.22806 | 12.999757 | 5.106527 | 0 | 0 | 10.352587 | 18.242777 | 0 | -0.68119 | 0 | 21.414761 | 2.171064 | 0 | 0.75 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 16 | 0 | 0 | 0 | 0 | 5.6355 | 97.6176 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 |
CCCCCC(C=CC=CCCCCCCCCCC(=O)O)O
|
1,433 | 10.314393 | 10.314393 | 0.238175 | -0.732337 | 0.286435 | 318.457 | 288.217 | 318.219495 | 128 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.956522 | 1.652174 | 2.347826 | 16.365188 | 10.177959 | 1.927349 | -1.97978 | 1.991424 | -1.980245 | 5.660611 | -0.136604 | 2.514862 | 3.628447 | 428.16774 | 17.175516 | 14.103276 | 14.103276 | 11.163902 | 8.34591 | 8.34591 | 5.195936 | 5.195936 | 2.999495 | 2.999495 | 1.765227 | 1.765227 | -1.87 | 88,995.92885 | 21.13 | 16.49965 | 18.080459 | 139.975126 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 67.683938 | 38.52493 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 57.973455 | 0 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 51.869489 | 60.760201 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 25.683286 | 0 | 6.07602 | 30.380101 | 31.227818 | 5.106527 | 0 | 0 | 10.314393 | 18.131743 | 0 | -0.732337 | 0 | 24.712548 | 2.073653 | 0 | 0.45 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 13 | 0 | 0 | 0 | 0 | 4.9635 | 97.3356 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)O
|
1,434 | 10.317322 | 10.317322 | 0.241858 | -0.729064 | 0.263028 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.956522 | 1.652174 | 2.347826 | 16.365188 | 10.111497 | 1.959687 | -2.024224 | 2.03978 | -2.002618 | 5.660605 | -0.136604 | 2.514862 | 3.572534 | 391.690967 | 17.175516 | 14.362789 | 14.362789 | 11.163902 | 8.69608 | 8.69608 | 5.576363 | 5.576363 | 3.322995 | 3.322995 | 1.984044 | 1.984044 | -1.61 | 88,995.92885 | 21.39 | 16.755264 | 18.341087 | 140.664729 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.794363 | 32.104108 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 12.524788 | 6.420822 | 32.104108 | 12.841643 | 0 | 24.30408 | 31.227818 | 5.106527 | 0 | 0 | 10.317322 | 18.185922 | 0 | -0.729064 | 0 | 23.565363 | 2.160458 | 0 | 0.55 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 0 | 0 | 0 | 0 | 5.1875 | 97.4296 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
|
1,435 | 10.341415 | 10.341415 | 0.293108 | -0.695175 | 0.240607 | 322.489 | 288.217 | 322.250795 | 132 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.956522 | 1.73913 | 2.478261 | 16.365189 | 10.105186 | 1.963778 | -2.024318 | 2.062949 | -2.002621 | 5.660197 | -0.136654 | 2.514862 | 3.454928 | 355.898287 | 17.175516 | 14.622302 | 14.622302 | 11.163902 | 9.04625 | 9.04625 | 5.929916 | 5.929916 | 3.634163 | 3.634163 | 2.233855 | 2.233855 | -1.35 | 88,995.92885 | 21.65 | 17.010981 | 18.601699 | 141.354332 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 75.483966 | 32.104108 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 83.656741 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 77.552775 | 36.456121 | 0 | 0 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 6.103966 | 6.420822 | 51.366573 | 12.841643 | 0 | 18.22806 | 25.151798 | 5.106527 | 0 | 0 | 10.341415 | 18.217619 | 0 | -0.695175 | 0 | 22.471508 | 2.164634 | 0 | 0.65 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 15 | 0 | 0 | 0 | 0 | 5.4115 | 97.5236 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O
|
1,436 | 10.364324 | 10.364324 | 0.19229 | -0.686418 | 0.144523 | 340.504 | 304.216 | 340.26136 | 140 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.958333 | 1.625 | 2.25 | 17.111584 | 10.069471 | 2.020754 | -2.065625 | 2.10215 | -2.059593 | 5.660189 | -0.266658 | 2.567653 | 3.442973 | 336.53055 | 17.882623 | 15.290063 | 15.290063 | 11.701907 | 9.556497 | 9.556497 | 6.359983 | 6.359983 | 4.061977 | 4.061977 | 2.564757 | 2.564757 | -1.13 | 153,709.953303 | 22.87 | 18.212156 | 17.227435 | 147.086775 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 82.594391 | 25.683286 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 96.498385 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 90.394418 | 24.30408 | 0 | 0 | 0 | 66.76 | 5.969305 | 4.794537 | 0 | 6.103966 | 6.420822 | 38.52493 | 38.52493 | 0 | 18.22806 | 17.887328 | 10.363763 | 0 | 0 | 14.820967 | 17.362354 | 0 | -0.686418 | 0 | 21.343512 | 2.159585 | 0 | 0.75 | 24 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 17 | 0 | 0 | 0 | 0 | 6.1328 | 99.1126 | 1 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 |
CCCCCC(C=CC=CCCCCCCCCCC(=O)O)OO
|
1,437 | 10.32613 | 10.32613 | 0.231708 | -0.737566 | 0.145453 | 334.456 | 304.216 | 334.214409 | 134 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1 | 1.708333 | 2.375 | 17.111577 | 10.177078 | 1.990182 | -2.032798 | 2.017219 | -2.043635 | 5.660613 | -0.264336 | 2.567653 | 3.752547 | 444.555202 | 17.882623 | 14.511524 | 14.511524 | 11.701907 | 8.505987 | 8.505987 | 5.272449 | 5.272449 | 3.118206 | 3.118206 | 1.833765 | 1.833765 | -1.91 | 153,709.953303 | 22.09 | 17.443958 | 16.460334 | 145.017966 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 67.683938 | 38.52493 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 57.973455 | 0 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 51.869489 | 60.760201 | 0 | 0 | 0 | 66.76 | 5.969305 | 4.794537 | 0 | 12.524788 | 12.841643 | 25.683286 | 0 | 0 | 42.532141 | 30.039368 | 10.363763 | 0 | 0 | 14.709933 | 17.272668 | 0 | -0.737566 | 0 | 24.692792 | 2.062173 | 0 | 0.45 | 24 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 14 | 0 | 0 | 0 | 0 | 5.4608 | 98.8306 | 1 | 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 | 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 | 1 | 0 |
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
|
1,438 | 10.329058 | 10.329058 | 0.219439 | -0.734293 | 0.132583 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1 | 1.708333 | 2.375 | 17.111584 | 10.11052 | 2.019122 | -2.065043 | 2.069344 | -2.059551 | 5.660607 | -0.266658 | 2.567653 | 3.696883 | 407.861911 | 17.882623 | 14.771037 | 14.771037 | 11.701907 | 8.856157 | 8.856157 | 5.652876 | 5.652876 | 3.439642 | 3.439642 | 2.059601 | 2.059601 | -1.65 | 153,709.953303 | 22.35 | 17.699934 | 16.715932 | 145.707569 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 74.794363 | 32.104108 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 66.76 | 5.969305 | 4.794537 | 0 | 12.524788 | 6.420822 | 44.945751 | 0 | 0 | 30.380101 | 30.039368 | 10.363763 | 0 | 0 | 14.764112 | 17.309485 | 0 | -0.734293 | 0 | 23.511718 | 2.148979 | 0 | 0.55 | 24 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 15 | 0 | 0 | 0 | 0 | 5.6848 | 98.9246 | 1 | 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 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
|
1,439 | 12.069476 | 12.069476 | 0.023859 | -0.808983 | 0.319407 | 350.455 | 320.215 | 350.209324 | 140 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.16 | 1.92 | 2.6 | 16.365248 | 9.899044 | 2.386298 | -2.152262 | 2.328776 | -2.179528 | 5.899509 | -0.136689 | 2.817703 | 2.491753 | 506.215902 | 18.65649 | 15.024585 | 15.024585 | 11.951596 | 9.238955 | 9.238955 | 6.697238 | 6.697238 | 4.581986 | 4.581986 | 3.110177 | 3.110177 | -1.75 | 271,685.710636 | 21.293011 | 11.743462 | 8.252714 | 149.361148 | 10.213055 | 5.783245 | 5.783245 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 37.993441 | 31.759307 | 31.098277 | 6.103966 | 24.596666 | 17.535795 | 0 | 0 | 11.835812 | 70.815098 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 33.852816 | 14.383612 | 11.835812 | 64.711132 | 24.30408 | 0 | 0 | 0 | 91.67 | 12.073272 | 19.490139 | 0 | 36.243945 | 25.683286 | 19.262465 | 6.07602 | 6.07602 | 12.15204 | 6.923737 | 5.106527 | 0 | 0 | 34.352348 | 18.667353 | 0 | -1.354872 | 0 | 11.751241 | 2.083929 | 0 | 0.65 | 25 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 2 | 5 | 12 | 1 | 0 | 1 | 1 | 3.4593 | 96.1436 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(=O)C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O
|
1,440 | 11.863882 | 11.863882 | 0.074076 | -0.794868 | 0.284638 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.04 | 1.8 | 2.48 | 16.36531 | 9.893111 | 2.388679 | -2.185878 | 2.358649 | -2.197234 | 5.890786 | -0.136645 | 2.817703 | 2.476829 | 468.706971 | 18.65649 | 15.140901 | 15.140901 | 11.951596 | 9.392383 | 9.392383 | 6.887213 | 6.887213 | 4.783312 | 4.783312 | 3.299751 | 3.299751 | -1.46 | 271,685.710636 | 21.582481 | 11.984622 | 8.453347 | 149.993859 | 15.319582 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 37.993441 | 37.677213 | 25.180371 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 11.835812 | 76.919065 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 11.835812 | 64.711132 | 24.30408 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 24.039879 | 32.104108 | 19.262465 | 0 | 12.15204 | 12.15204 | 6.923737 | 5.106527 | 0 | 0 | 22.316898 | 28.893195 | 0 | -1.040967 | 0 | 11.903912 | 2.093628 | 0 | 0.7 | 25 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 12 | 1 | 0 | 1 | 1 | 3.2511 | 97.1434 | 1 | 2 | 2 | 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 | 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 | 2 | 0 |
CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O
|
1,441 | 11.462444 | 11.462444 | 0.200627 | -0.734452 | 0.201933 | 318.457 | 288.217 | 318.219495 | 128 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.826087 | 1.521739 | 2.217391 | 16.365154 | 10.126912 | 1.938952 | -1.923511 | 2.006 | -1.918352 | 5.892707 | -0.136641 | 2.514862 | 3.59225 | 428.16774 | 17.175516 | 14.246473 | 14.246473 | 11.163902 | 8.542652 | 8.542652 | 5.410869 | 5.410869 | 3.195139 | 3.195139 | 1.88738 | 1.88738 | -1.9 | 88,995.92885 | 21.1 | 16.470162 | 18.050385 | 140.032017 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 62.297521 | 38.180128 | 12.841643 | 0 | 14.695602 | 11.75255 | 0 | 0 | 0 | 64.711132 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 12.204067 | 12.841643 | 38.52493 | 0 | 6.07602 | 24.30408 | 25.151798 | 5.106527 | 0 | 0 | 21.775003 | 8.488446 | 0 | -0.533825 | 0 | 22.972918 | 2.130791 | 0 | 0.5 | 23 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 14 | 0 | 0 | 0 | 0 | 5.3957 | 96.4298 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 0 |
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O
|
1,442 | 11.882733 | 11.882733 | 0.104153 | -0.751235 | 0.331177 | 316.441 | 288.217 | 316.203845 | 126 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.173913 | 1.956522 | 2.695652 | 16.365156 | 9.971355 | 2.20349 | -2.058346 | 2.250155 | -2.010503 | 6.069608 | -0.136636 | 2.864645 | 2.379263 | 495.016176 | 16.916003 | 14.039367 | 14.039367 | 11.147066 | 8.6082 | 8.6082 | 5.868877 | 5.868877 | 3.868224 | 3.868224 | 2.50938 | 2.50938 | -1.9 | 133,512.521937 | 19.147393 | 11.638991 | 8.339511 | 139.026186 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 56.221501 | 38.180128 | 17.911832 | 0 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 58.29031 | 0 | 48.105245 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 5.917906 | 58.29031 | 48.105245 | 0 | 0 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 18.121973 | 6.420822 | 24.835569 | 19.262465 | 6.07602 | 30.380101 | 12.999757 | 5.106527 | 0 | 0 | 22.301681 | 8.572359 | 0.853637 | -0.495678 | 0 | 20.912502 | 2.188833 | 0 | 0.5 | 23 | 1 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 11 | 0 | 0 | 0 | 1 | 5.0056 | 94.2458 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 3 | 0 |
CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
|
1,443 | 12.219266 | 12.219266 | 0.048212 | -0.802673 | 0.352636 | 380.525 | 344.237 | 380.256274 | 154 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.296296 | 2 | 2.62963 | 16.365294 | 9.802031 | 2.390845 | -2.287531 | 2.345853 | -2.279085 | 5.844205 | -0.136657 | 2.862411 | 2.63258 | 534.821227 | 20.449383 | 16.933794 | 16.933794 | 12.685576 | 10.126363 | 10.126363 | 8.336574 | 8.336574 | 5.541879 | 5.541879 | 3.53349 | 3.53349 | -1.46 | 554,137.099086 | 23.579154 | 11.398372 | 7.974603 | 162.723744 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 57.916935 | 31.098277 | 24.677455 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 17.250803 | 84.345717 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 17.250803 | 72.137785 | 24.30408 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 35.875691 | 19.262465 | 19.262465 | 0 | 6.07602 | 32.075535 | 6.923737 | 5.106527 | 0 | 0 | 22.713479 | 29.376071 | -0.236492 | -1.313978 | 0 | 11.188034 | 6.189552 | 0 | 0.727273 | 27 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 12 | 1 | 0 | 1 | 1 | 3.8872 | 106.3074 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
|
1,444 | 9.488246 | 9.488246 | 0.802455 | -0.863379 | 0.398975 | 258.361 | 236.185 | 258.16198 | 102 | 0 | 0.13389 | -0.376687 | 0.376687 | 0.13389 | 0.894737 | 1.526316 | 2.157895 | 16.266419 | 10.12534 | 1.9023 | -1.95538 | 2.035454 | -1.966698 | 5.305118 | 0.279543 | 2.419041 | 3.804328 | 398.448677 | 14.347089 | 11.308276 | 11.308276 | 9.201907 | 6.476741 | 6.476741 | 4.01889 | 4.01889 | 2.323277 | 2.323277 | 1.279855 | 1.279855 | -1.74 | 13,326.499527 | 17.26 | 12.710072 | 12.506002 | 116.096434 | 10.213055 | 12.207933 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 43.068686 | 43.600175 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 44.312041 | 0 | 37.461952 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 22.420988 | 0 | 23.681737 | 32.104108 | 37.461952 | 0 | 0 | 0 | 40.46 | 12.207933 | 5.106527 | 0 | 0 | 0 | 19.262465 | 18.917663 | 6.07602 | 12.15204 | 36.839609 | 5.106527 | 0 | 0 | 0 | 18.531362 | 0 | 9.958011 | 0 | 10.617752 | 7.059542 | 0 | 0.411765 | 19 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 8 | 0 | 0 | 0 | 0 | 2.5937 | 80.1846 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
C=CCCCCCC=CC(C#CC#CC(C=C)O)O
|
1,445 | 9.039715 | 9.039715 | 0.713812 | -0.772771 | 0.391379 | 242.362 | 220.186 | 242.167065 | 96 | 0 | 0.133629 | -0.376687 | 0.376687 | 0.133629 | 1 | 1.777778 | 2.5 | 16.264455 | 10.129465 | 1.847131 | -1.932821 | 2.033451 | -1.93893 | 5.287214 | 0.280947 | 2.393405 | 3.524187 | 367.884948 | 13.476845 | 10.990819 | 10.990819 | 8.80806 | 6.358336 | 6.358336 | 3.853868 | 3.853868 | 2.25982 | 2.25982 | 1.251927 | 1.251927 | -1.7 | 9,104.514234 | 16.3 | 13.365359 | 12.36993 | 111.3022 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 49.144706 | 37.524155 | 6.420822 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 44.628896 | 0 | 37.461952 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 23.681737 | 38.52493 | 37.461952 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 6.420822 | 12.841643 | 25.338485 | 0 | 6.07602 | 48.991649 | 5.106527 | 0 | 0 | 0 | 9.039715 | 0 | 10.725604 | 0 | 13.450913 | 7.117102 | 0 | 0.411765 | 18 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 8 | 0 | 0 | 0 | 0 | 3.6229 | 78.7948 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
C=CCCCCCC=CCC#CC#CC(C=C)O
|
1,446 | 12.347912 | 12.347912 | 0.142466 | -0.830193 | 0.599725 | 361.482 | 330.234 | 361.225308 | 144 | 0 | 0.33074 | -0.477882 | 0.477882 | 0.33074 | 1.115385 | 1.807692 | 2.461538 | 16.552322 | 9.875434 | 2.439151 | -2.2404 | 2.326491 | -2.380862 | 5.86019 | -0.143008 | 2.853624 | 2.266058 | 629.922335 | 19.26722 | 16.325914 | 16.325914 | 12.290601 | 9.414413 | 9.414413 | 7.687842 | 7.687842 | 5.308989 | 5.308989 | 3.823813 | 3.823813 | -1.88 | 469,264.262361 | 20.432132 | 9.171684 | 5.306589 | 155.948279 | 9.84339 | 12.145807 | 0 | 0 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 23.298249 | 72.543768 | 11.491011 | 0 | 19.432465 | 11.938611 | 0 | 4.89991 | 5.917906 | 64.518211 | 14.095344 | 34.947374 | 0 | 0 | 0 | 0 | 0 | 0 | 48.186199 | 14.325937 | 5.917906 | 52.372404 | 34.947374 | 0 | 0 | 0 | 66.84 | 5.969305 | 14.695602 | 0 | 24.033019 | 18.414748 | 31.256391 | 5.573105 | 0 | 31.995011 | 19.075777 | 4.736863 | 5.678132 | 0 | 25.683748 | 9.343134 | 2.858681 | -0.833043 | -0.20531 | 10.347822 | 4.104753 | 3.855417 | 0.619048 | 26 | 1 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 1 | 5 | 2 | 0 | 1 | 1 | 2 | 3.716 | 101.7798 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CCCC(=CCCC(=CC2C(CC1)C(C(=O)O2)N(C)C)C)C(=O)O
|
1,447 | 10.324581 | 10.324581 | 0.334665 | -0.662694 | 0.314988 | 280.452 | 248.196 | 280.24023 | 116 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.7 | 1.05 | 1.4 | 16.365132 | 10.040635 | 1.965071 | -2.023009 | 2.127022 | -1.929474 | 5.660169 | -0.136653 | 2.42555 | 2.959146 | 252.634062 | 14.891059 | 13.039414 | 13.039414 | 9.770056 | 8.423513 | 8.423513 | 5.694057 | 5.694057 | 3.711756 | 3.711756 | 2.447831 | 2.447831 | -0.97 | 22,676.463752 | 19.03 | 16.085463 | 17.03 | 124.898248 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 12.343784 | 70.629038 | 12.841643 | 12.841643 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 96.312324 | 0 | 0 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 12.343784 | 96.312324 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 19.262465 | 70.629038 | 0 | 0 | 5.920434 | 11.529877 | 0 | 0 | 10.324581 | 8.508695 | 0 | 2.024845 | 0 | 22.808546 | 0 | 0 | 0.833333 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 15 | 0 | 0 | 0 | 0 | 5.5557 | 85.7238 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 13 | 0 |
C#CCCCCCCCCCCCCCCCC(=O)O
|
1,448 | 12.191735 | 12.191735 | 0.038066 | -0.806929 | 0.400615 | 386.488 | 356.248 | 386.209324 | 152 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.214286 | 1.964286 | 2.678571 | 16.365289 | 9.897398 | 2.386249 | -2.164031 | 2.330518 | -2.185188 | 5.844205 | -0.136657 | 2.94027 | 1.824761 | 679.492915 | 20.35516 | 16.113438 | 16.113438 | 13.469234 | 9.949513 | 9.949513 | 7.391223 | 7.391223 | 5.178002 | 5.178002 | 3.571187 | 3.571187 | -2.24 | 1,679,046.961171 | 22.053368 | 11.568685 | 7.408369 | 165.956127 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 54.635916 | 37.66756 | 24.677455 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 11.835812 | 57.153684 | 0 | 60.199367 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 16.009896 | 11.835812 | 44.088381 | 54.635916 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 30.4607 | 25.683286 | 11.984273 | 0 | 12.15204 | 42.483876 | 0 | 5.106527 | 0 | 0 | 22.68443 | 29.044712 | 1.163834 | -1.346788 | 9.942519 | 9.344626 | 0 | 0 | 0.478261 | 28 | 3 | 5 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 3 | 5 | 11 | 1 | 0 | 1 | 2 | 3.3036 | 107.7644 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1C(C(C(C1=O)CC=CCCCC(=O)O)C=CC(CCC2=CC=CC=C2)O)O
|
1,449 | 11.05945 | 11.05945 | 0.105213 | -0.900899 | 0.728371 | 364.529 | 332.273 | 364.24023 | 144 | 0 | 0.130336 | -0.490434 | 0.490434 | 0.130336 | 1.111111 | 1.925926 | 2.703704 | 16.489682 | 9.531567 | 2.605571 | -2.516573 | 2.636869 | -2.496199 | 5.410604 | -0.06465 | 3.277916 | 1.396474 | 771.018814 | 18.648054 | 16.545332 | 16.545332 | 13.038755 | 11.036061 | 11.036061 | 9.799881 | 9.799881 | 8.693304 | 8.693304 | 7.083831 | 7.083831 | -1.46 | 2,844,421.623301 | 17.625808 | 6.278194 | 2.578179 | 163.248983 | 9.84339 | 11.350563 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 18.910539 | 105.221571 | 5.41499 | 6.103966 | 9.84339 | 0 | 0 | 0 | 17.250803 | 88.754877 | 0 | 29.326004 | 0 | 18.093296 | 4.736863 | 0 | 5.749512 | 0 | 16.811545 | 6.420822 | 29.594587 | 81.755941 | 18.199101 | 0 | 0 | 0 | 29.46 | 5.601051 | 5.106527 | 0 | 5.41499 | 23.857685 | 37.85362 | 37.66756 | 5.563451 | 0 | 31.043273 | 11.160213 | 6.249424 | 0 | 0 | 11.05945 | 2.039052 | 5.701259 | 6.880257 | 17.645159 | 2.258734 | 0 | 0.68 | 27 | 1 | 2 | 4 | 0 | 4 | 1 | 0 | 1 | 2 | 1 | 2 | 2 | 3 | 0 | 3 | 5 | 5.2284 | 107.7258 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
|
1,450 | 11.009199 | 11.009199 | 0.067164 | -0.994574 | 0.726175 | 375.509 | 342.245 | 375.240959 | 150 | 0 | 0.344089 | -0.478646 | 0.478646 | 0.344089 | 1.148148 | 1.888889 | 2.62963 | 16.637909 | 9.462855 | 2.617502 | -2.585755 | 2.668767 | -2.534665 | 5.959818 | -0.141695 | 2.843857 | 1.558212 | 696.426347 | 19.449383 | 16.831499 | 16.831499 | 12.672287 | 10.513626 | 10.513626 | 10.02103 | 10.02103 | 8.909319 | 8.909319 | 7.056874 | 7.056874 | -1.36 | 1,151,918.58829 | 18.978129 | 6.330217 | 2.843961 | 161.403004 | 15.050643 | 0 | 0 | 6.606882 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 24.576292 | 92.950029 | 0 | 11.312736 | 19.845181 | 11.68099 | 0 | 0 | 33.739412 | 77.738835 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 34.101978 | 9.632126 | 28.583699 | 72.137785 | 16.804837 | 0 | 0 | 0 | 79.12 | 11.570356 | 9.901065 | 0 | 17.436863 | 17.753718 | 44.236615 | 18.414748 | 0 | 0 | 32.002944 | 9.944116 | 0 | 0 | 15.575355 | 23.77406 | 2.113979 | 1.038923 | 0 | 10.804426 | 6.443258 | 0 | 0.818182 | 27 | 2 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 2 | 5 | 3 | 3 | 0 | 3 | 4 | 4.1574 | 103.3496 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC(=NOCC(=O)O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
|
1,451 | 12.100225 | 12.100225 | 0.019381 | -0.815094 | 0.310103 | 368.47 | 336.214 | 368.219889 | 148 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.230769 | 1.961538 | 2.615385 | 16.365345 | 9.897698 | 2.386203 | -2.164533 | 2.330529 | -2.184846 | 5.844162 | -0.136658 | 2.810994 | 2.474542 | 496.529874 | 19.526733 | 15.458358 | 15.458358 | 12.307438 | 9.429074 | 9.429074 | 7.146875 | 7.146875 | 4.728188 | 4.728188 | 3.234361 | 3.234361 | -1.5 | 373,991.517892 | 22.540816 | 11.989796 | 8.738185 | 154.788093 | 20.42611 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 24.30408 | 45.448667 | 24.677455 | 18.311899 | 30.015184 | 11.75255 | 0 | 0 | 11.835812 | 76.602209 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 50.490559 | 9.589074 | 11.835812 | 58.29031 | 24.30408 | 0 | 0 | 0 | 115.06 | 18.177238 | 24.908657 | 0 | 36.564667 | 38.52493 | 0 | 0 | 19.075777 | 12.15204 | 0 | 5.106527 | 0 | 0 | 22.552381 | 37.912443 | 0 | -1.407545 | 0 | 9.231901 | 1.710819 | 0 | 0.7 | 26 | 4 | 6 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 4 | 6 | 12 | 1 | 0 | 1 | 1 | 2.2219 | 98.5332 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
CC(CCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O)O
|
1,452 | 10.463754 | 10.463754 | 0.109595 | -0.800979 | 0.264885 | 370.486 | 336.214 | 370.235539 | 150 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.115385 | 1.846154 | 2.5 | 16.365411 | 9.891869 | 2.388587 | -2.193672 | 2.360043 | -2.201062 | 5.660615 | -0.136609 | 2.810994 | 2.460881 | 459.217759 | 19.526733 | 15.574673 | 15.574673 | 12.307438 | 9.582502 | 9.582502 | 7.336849 | 7.336849 | 4.929514 | 4.929514 | 3.423935 | 3.423935 | -1.21 | 373,991.517892 | 22.830339 | 12.226497 | 8.940255 | 155.420805 | 25.532637 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 24.30408 | 51.366573 | 18.759549 | 24.415866 | 30.327174 | 5.969305 | 0 | 0 | 11.835812 | 82.706176 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 55.917808 | 4.794537 | 11.835812 | 58.29031 | 24.30408 | 0 | 0 | 0 | 118.22 | 24.281204 | 25.220647 | 0 | 24.3606 | 38.52493 | 6.420822 | 0 | 19.075777 | 12.15204 | 0 | 5.106527 | 0 | 0 | 10.463754 | 48.194217 | 0 | -1.118829 | 0 | 9.407006 | 1.720518 | 0 | 0.75 | 26 | 5 | 6 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 5 | 6 | 12 | 1 | 0 | 1 | 1 | 2.0137 | 99.533 | 1 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O
|
1,453 | 6.181497 | 6.181497 | 0.369939 | 0.369939 | 0.417406 | 423.723 | 406.587 | 422.024327 | 140 | 0 | 0.15647 | -0.496708 | 0.496708 | 0.15647 | 0.703704 | 1.296296 | 1.851852 | 35.497912 | 10.141951 | 2.073529 | -2.112074 | 2.327891 | -1.989462 | 6.366772 | 0.302359 | 2.672671 | 1.572526 | 890.795441 | 19.225404 | 14.546355 | 16.814141 | 13.062882 | 8.175442 | 9.309336 | 5.740982 | 6.962582 | 3.858466 | 4.749098 | 2.394311 | 3.125951 | -2.07 | 1,364,473.290089 | 19.68498 | 9.225548 | 5.225392 | 172.890852 | 14.210589 | 24.712788 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 65.134655 | 35.392371 | 6.066367 | 22.177697 | 14.210589 | 34.80282 | 0 | 0 | 0 | 13.213764 | 7.109798 | 86.858474 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 34.80282 | 7.109798 | 13.213764 | 0 | 11.126903 | 60.663671 | 15.0679 | 0 | 0 | 27.69 | 0 | 0 | 0 | 0 | 45.530199 | 11.126903 | 0 | 37.441633 | 30.331835 | 0 | 49.013409 | 16.632416 | 18.396719 | 0 | 1.489601 | 2.012618 | 1.787921 | 18.476776 | 0 | 0.776216 | 1.594399 | 0.142857 | 27 | 0 | 3 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 0 | 6 | 7 | 0 | 0 | 0 | 3 | 6.8134 | 109.572 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl
|
1,454 | 11.298707 | 11.298707 | 0.424722 | -0.487407 | 0.522737 | 187.158 | 182.118 | 187.038176 | 68 | 0 | 0.446165 | -0.295104 | 0.446165 | 0.295104 | 1.285714 | 2.142857 | 3.071429 | 16.505529 | 10.281721 | 2.054826 | -1.957835 | 2.097493 | -2.061527 | 5.761525 | 0.388071 | 2.60851 | 2.723667 | 668.179462 | 9.543606 | 7.044889 | 7.044889 | 6.860173 | 4.083081 | 4.083081 | 2.889004 | 2.889004 | 2.070679 | 2.070679 | 1.453748 | 1.453748 | -2.17 | 3,560.615696 | 7.25433 | 2.411887 | 0.806358 | 77.588219 | 0 | 0 | 0 | 5.647177 | 0 | 5.756063 | 9.507073 | 9.195232 | 0 | 0 | 17.289397 | 12.132734 | 0 | 17.230245 | 4.523095 | 16.680579 | 0 | 14.541336 | 0 | 0 | 0 | 41.012912 | 0 | 0 | 5.756063 | 0 | 0 | 0 | 14.541336 | 0 | 0 | 0 | 39.779944 | 0 | 16.680579 | 0 | 60.4 | 5.756063 | 4.794537 | 0 | 0 | 11.163878 | 5.516701 | 10.597538 | 6.066367 | 18.199101 | 14.663737 | 0 | 5.931631 | 0 | 15.43917 | 3.581334 | 1.870602 | -0.487407 | 7.324161 | 1.507176 | 0 | 0 | 0 | 14 | 0 | 5 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 0 | 5 | 0 | 0 | 0 | 0 | 3 | 0.8357 | 49.029 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)N=CC3=NOC(=O)N23
|
1,455 | 10.163023 | 10.163023 | 0.364326 | -1.115364 | 0.553756 | 280.323 | 264.195 | 280.109944 | 106 | 0 | 0.110194 | -0.389965 | 0.389965 | 0.110194 | 0.809524 | 1.52381 | 2.285714 | 16.360203 | 9.820597 | 2.335265 | -2.312163 | 2.360138 | -2.379805 | 5.997567 | -0.068216 | 2.505543 | 2.04284 | 840.355892 | 14.560113 | 11.399601 | 11.399601 | 10.147867 | 7.134475 | 7.134475 | 5.760739 | 5.760739 | 4.483515 | 4.483515 | 3.321979 | 3.321979 | -1.94 | 98,540.502349 | 12.774602 | 4.530921 | 1.858776 | 121.631371 | 15.319582 | 12.207933 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.398202 | 44.804534 | 6.420822 | 6.103966 | 15.319582 | 21.544897 | 0 | 0 | 0 | 24.732721 | 0 | 59.65784 | 0 | 0 | 0 | 0 | 0 | 0 | 27.527515 | 6.420822 | 0 | 17.230869 | 48.530937 | 0 | 21.544897 | 0 | 60.69 | 18.311899 | 15.319582 | 0 | 0 | 6.420822 | 27.285576 | 5.386224 | 0 | 24.265468 | 24.265468 | 0 | 0 | 0 | 0 | 34.38323 | 1.651976 | 0 | 16.170286 | -2.705492 | 0 | 0 | 0.222222 | 21 | 3 | 3 | 1 | 0 | 1 | 3 | 0 | 3 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 4 | 2.3043 | 82.1314 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 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 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(C2=C1C3=CC4=CC=CC=C4C=C3C=C2)O)O)O
|
1,456 | 10.933168 | 10.933168 | 0.24994 | -1.444029 | 0.697553 | 323.353 | 302.185 | 323.159354 | 126 | 0 | 0.176403 | -0.393554 | 0.393554 | 0.176403 | 1.347826 | 2.043478 | 2.652174 | 16.615758 | 9.777327 | 2.686867 | -2.436641 | 2.514328 | -2.609871 | 5.80893 | -0.201124 | 3.015883 | 2.253728 | 747.842895 | 17.043606 | 13.516286 | 13.516286 | 10.725511 | 7.228462 | 7.228462 | 6.20254 | 6.20254 | 5.245236 | 5.245236 | 3.343792 | 3.343792 | -1.81 | 158,517.830487 | 16.062092 | 4.841007 | 1.784189 | 132.62524 | 25.420448 | 29.150089 | 17.190026 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 20.771212 | 7.109798 | 12.934202 | 19.686781 | 16.981741 | 0 | 19.519035 | 0 | 43.802265 | 19.450347 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 60.754838 | 15.198712 | 0 | 20.771212 | 12.65464 | 0 | 11.163878 | 0 | 128.54 | 23.031054 | 10.213055 | 0 | 12.424745 | 11.163878 | 0 | 19.764438 | 25.338311 | 0 | 14.951936 | 15.207393 | 13.311013 | 0 | 12.375271 | 20.538629 | 2.922923 | 0.24994 | 0 | 2.01117 | 4.689963 | 1.484423 | 0.642857 | 23 | 4 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 9 | 3 | 9 | 3 | 0 | 1 | 1 | 3 | -0.3716 | 81.38 | 0 | 2 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 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 |
CC1(C(OC(C1(C)OC)(C)N2C=NC3=C(N=CN=C32)N)CO)O
|
1,457 | 13.889843 | 13.889843 | 0.310459 | -5.28681 | 0.458074 | 390.153 | 377.049 | 390.002946 | 136 | 0 | 0.480704 | -0.349062 | 0.480704 | 0.349062 | 1.375 | 2.041667 | 2.625 | 31.270249 | 10.188942 | 2.398478 | -2.172073 | 2.573009 | -2.313885 | 7.602393 | -0.034933 | 2.746305 | 2.012791 | 802.00881 | 18.120956 | 11.719949 | 13.508803 | 10.966946 | 6.319508 | 9.34525 | 4.73484 | 7.564502 | 2.934996 | 5.086712 | 1.989515 | 3.58868 | -1.17 | 122,927.356103 | 19.158667 | 6.982788 | 5.163142 | 132.210688 | 19.417098 | 18.503543 | 0 | 0 | 5.559267 | 21.335138 | 18.869363 | 18.315049 | 4.310631 | 0 | 0 | 0 | 18.684032 | 6.606882 | 41.771988 | 15.645394 | 0 | 9.551078 | 0 | 24.924365 | 6.606882 | 33.101295 | 0 | 0 | 11.24901 | 4.390415 | 0 | 15.645394 | 43.113837 | 22.701338 | 0 | 12.648723 | 21.852285 | 0 | 0 | 0 | 177.38 | 52.004829 | 23.109586 | 0 | 6.420822 | 0 | 16.83031 | 0 | 0 | 4.983979 | 8.834379 | 19.417098 | 49.575633 | 0 | 50.514441 | 0 | -1.485496 | 0 | 1.025417 | -3.414532 | -0.857591 | -10.413428 | 0.555556 | 24 | 4 | 12 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 4 | 15 | 6 | 0 | 1 | 1 | 2 | -0.6115 | 73.6521 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F
|
1,458 | 11.738886 | 11.738886 | 0.1907 | -5.561104 | 0.32525 | 475.184 | 459.056 | 475.005916 | 162 | 0 | 0.489543 | -0.381731 | 0.489543 | 0.381731 | 1.103448 | 1.827586 | 2.517241 | 31.29809 | 10.224066 | 2.411211 | -2.183147 | 2.659 | -2.160793 | 7.661517 | -0.02047 | 3.160533 | 1.583149 | 1,039.45873 | 21.449383 | 14.285159 | 16.968441 | 13.352685 | 7.719515 | 12.240702 | 5.759808 | 10.179778 | 3.621934 | 7.424554 | 2.575358 | 5.624584 | -1.28 | 1,852,754.968429 | 22.406216 | 8.097906 | 5.874658 | 161.629862 | 30.044177 | 18.071922 | 11.46504 | 0 | 0 | 23.468091 | 9.090847 | 28.64708 | 8.621263 | 0 | 0 | 12.841643 | 0 | 19.038168 | 51.150664 | 40.449832 | 0 | 19.519035 | 0 | 25.173511 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 23.468091 | 51.80353 | 31.577018 | 0 | 19.069544 | 12.65464 | 0 | 11.163878 | 0 | 238.67 | 42.406841 | 18.588556 | 0 | 5.817863 | 24.005521 | 0 | 12.65464 | 4.5671 | 0 | 28.096945 | 25.150765 | 52.73375 | 0 | 47.565323 | 0 | 6.525996 | 0.1907 | 0 | 2.299764 | -0.523868 | -16.208333 | 0.5 | 29 | 6 | 16 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 5 | 19 | 8 | 0 | 1 | 1 | 3 | 0.4294 | 92.6961 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
|
1,459 | 11.741227 | 11.741227 | 0.026348 | -5.575637 | 0.323648 | 451.158 | 435.03 | 450.994683 | 154 | 0 | 0.489543 | -0.383484 | 0.489543 | 0.383484 | 1.185185 | 1.851852 | 2.444444 | 31.298089 | 10.22388 | 2.41058 | -2.184047 | 2.658804 | -2.274329 | 7.661508 | -0.024206 | 2.896102 | 1.910321 | 882.357753 | 20.457819 | 13.29898 | 15.982262 | 12.263369 | 7.047444 | 11.568631 | 5.219097 | 9.639067 | 3.086385 | 6.889005 | 2.139621 | 5.188847 | -0.95 | 436,752.394976 | 22.340282 | 8.194187 | 7.181303 | 150.680911 | 30.044177 | 12.045764 | 0 | 0 | 0 | 29.157835 | 9.090847 | 18.489682 | 13.605241 | 0 | 0 | 18.90801 | 6.196844 | 12.710848 | 51.150664 | 29.285954 | 0 | 9.551078 | 0 | 25.173511 | 12.340549 | 22.747491 | 0 | 0 | 11.423411 | 5.817863 | 0 | 23.468091 | 41.835573 | 31.577018 | 0 | 19.069544 | 17.057748 | 0 | 0 | 0 | 229.96 | 48.096584 | 23.383094 | 0 | 12.238684 | 6.420822 | 4.5671 | 12.263211 | 0 | 0 | 18.128988 | 25.150765 | 51.62264 | 0 | 50.556307 | 0 | 4.718576 | 0.026348 | 1.379116 | 0.455728 | -0.585972 | -16.256077 | 0.555556 | 27 | 6 | 15 | 0 | 1 | 1 | 0 | 1 | 1 | 11 | 5 | 18 | 8 | 0 | 1 | 1 | 2 | -0.1536 | 85.8701 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
|
1,460 | 11.782898 | 11.782898 | 0.031957 | -5.59131 | 0.259509 | 491.183 | 475.055 | 491.000831 | 168 | 0 | 0.489543 | -0.369248 | 0.489543 | 0.369248 | 1.2 | 1.9 | 2.566667 | 31.29809 | 10.224198 | 2.411299 | -2.184073 | 2.658973 | -2.170517 | 7.661519 | -0.020465 | 3.15233 | 1.615869 | 1,141.350444 | 22.319626 | 14.668844 | 17.352125 | 13.746532 | 7.907241 | 12.428428 | 5.953095 | 10.373065 | 3.699648 | 7.502268 | 2.665892 | 5.715117 | -1.48 | 2,578,933.526814 | 23.188749 | 8.221553 | 5.810629 | 165.791384 | 35.028155 | 11.875078 | 5.516701 | 5.948339 | 0 | 29.027358 | 13.885384 | 18.679123 | 13.605241 | 0 | 0 | 12.841643 | 0 | 19.038168 | 51.150664 | 40.580309 | 0 | 19.519035 | 0 | 25.173511 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 23.468091 | 51.80353 | 31.577018 | 0 | 19.069544 | 11.121857 | 0 | 11.163878 | 0 | 258.64 | 47.966108 | 23.383094 | 0 | 17.112217 | 12.841643 | 0 | 10.89442 | 0 | 0 | 28.096945 | 25.150765 | 52.533166 | 0 | 57.476249 | 0 | 5.169983 | -0.128282 | 0 | 0.578338 | -0.576357 | -16.303098 | 0.5 | 30 | 7 | 17 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 6 | 20 | 8 | 0 | 1 | 1 | 3 | -0.2773 | 95.5218 | 0 | 0 | 0 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2NC(=NC3=O)N
|
1,461 | 10.943367 | 10.943367 | 0.257234 | -4.562013 | 0.675412 | 315.226 | 301.114 | 315.073255 | 114 | 0 | 0.469443 | -0.381731 | 0.469443 | 0.381731 | 1.47619 | 2.238095 | 2.952381 | 31.204463 | 10.182659 | 2.382315 | -2.139439 | 2.433672 | -2.19192 | 7.458577 | -0.006486 | 2.930704 | 1.87584 | 714.926368 | 15.198306 | 11.026448 | 11.920876 | 9.849155 | 6.173532 | 7.703829 | 4.748954 | 5.940926 | 3.299277 | 3.844693 | 2.346352 | 2.956573 | -1.58 | 64,941.460344 | 14.361161 | 5.004642 | 2.759908 | 118.715082 | 20.257354 | 18.071922 | 11.46504 | 0 | 0 | 7.822697 | 9.090847 | 19.516984 | 0 | 0 | 0 | 6.923737 | 6.420822 | 18.535253 | 23.612482 | 24.804438 | 0 | 19.519035 | 0 | 31.780393 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 7.822697 | 41.513791 | 13.825658 | 0 | 19.57246 | 12.65464 | 0 | 11.163878 | 0 | 145.61 | 26.258531 | 4.565048 | 0 | 12.238684 | 11.163878 | 0 | 12.65464 | 11.490837 | 0 | 14.951936 | 24.781101 | 22.980128 | 0 | 29.87595 | 0 | 6.659366 | 0.257234 | 0 | 1.411566 | 1.683324 | -4.562013 | 0.5 | 21 | 4 | 10 | 0 | 1 | 1 | 0 | 2 | 2 | 8 | 3 | 11 | 3 | 0 | 1 | 1 | 3 | 0.1938 | 70.8535 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)O
|
1,462 | 5.545703 | 5.545703 | 0.65845 | 0.65845 | 0.395859 | 452.562 | 424.338 | 452.23246 | 172 | 0 | 0.138066 | -0.493889 | 0.493889 | 0.138066 | 0.764706 | 1.382353 | 2.088235 | 16.476051 | 10.167454 | 2.156426 | -2.335444 | 2.284032 | -2.439888 | 5.866147 | 0.312643 | 3.483257 | 1.284841 | 1,443.587973 | 23.070339 | 19.506139 | 19.506139 | 16.657331 | 11.8275 | 11.8275 | 8.851915 | 8.851915 | 6.52796 | 6.52796 | 4.565003 | 4.565003 | -3.84 | 135,539,186.288839 | 20.744771 | 8.499192 | 3.88101 | 197.948514 | 24.504639 | 17.398321 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 74.63508 | 42.993315 | 28.673685 | 4.736863 | 27.754189 | 0 | 24.835824 | 0 | 6.923737 | 44.733489 | 60.663671 | 0 | 28.525224 | 9.636773 | 5.687386 | 5.749512 | 0 | 64.669403 | 0 | 0 | 6.923737 | 60.663671 | 0 | 44.842515 | 0 | 73.07 | 0 | 0 | 0 | 0 | 6.606882 | 76.771052 | 5.687386 | 0 | 37.255573 | 57.147284 | 14.70482 | 5.545703 | 0 | 21.417191 | 0 | 7.27118 | 2.575538 | 20.745107 | 0 | 6.932071 | 2.179878 | 0.259259 | 34 | 2 | 7 | 0 | 1 | 1 | 3 | 2 | 5 | 5 | 2 | 7 | 5 | 0 | 1 | 1 | 6 | 4.9237 | 137.4964 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C
|
1,463 | 11.386153 | 11.386153 | 0.297381 | -0.575159 | 0.638245 | 212.205 | 200.109 | 212.079707 | 82 | 0 | 0.329943 | -0.390255 | 0.390255 | 0.329943 | 1.6 | 2.333333 | 2.866667 | 16.533181 | 10.183142 | 2.315489 | -2.120295 | 2.260802 | -2.309978 | 4.868283 | -0.010097 | 2.462309 | 2.317487 | 453.670416 | 10.999636 | 8.21303 | 8.21303 | 7.075387 | 4.727045 | 4.727045 | 3.616312 | 3.616312 | 2.518129 | 2.518129 | 1.625455 | 1.625455 | -1.4 | 2,964.619661 | 10.12918 | 3.633951 | 1.858507 | 85.130373 | 9.84339 | 6.227901 | 0 | 0 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 0 | 0 | 0 | 6.923737 | 18.684032 | 12.207933 | 9.84339 | 0 | 0 | 9.551078 | 0 | 31.780393 | 0 | 33.101295 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 26.865538 | 4.736863 | 0 | 19.57246 | 21.852285 | 0 | 0 | 0 | 84.32 | 23.580878 | 14.695602 | 0 | 6.103966 | 6.420822 | 0 | 16.83031 | 6.923737 | 0 | 4.983979 | 4.736863 | 6.643155 | 0 | 24.348648 | 9.462599 | -0.961441 | 0 | 1.250127 | 0.352761 | 1.737485 | 0 | 0.555556 | 15 | 2 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 5 | 2 | 6 | 1 | 0 | 1 | 1 | 2 | -0.7951 | 51.5305 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CC1C(CC(O1)N2C=CC(=O)NC2=O)O
|
1,464 | 12.462851 | 12.462851 | 0.048818 | -0.925858 | 0.372966 | 576.727 | 528.343 | 576.329833 | 230 | 0 | 0.330661 | -0.45798 | 0.45798 | 0.330661 | 1.04878 | 1.829268 | 2.512195 | 16.723615 | 9.429061 | 2.674713 | -2.635224 | 2.696116 | -2.626007 | 5.849962 | -0.315193 | 3.464667 | 1.16192 | 1,075.386853 | 29.319262 | 25.174086 | 25.174086 | 19.407688 | 15.696134 | 15.696134 | 14.298719 | 14.298719 | 12.595308 | 12.595308 | 10.366831 | 10.366831 | -1.52 | 1,515,234,905.603207 | 29.547294 | 10.5795 | 4.602613 | 242.807104 | 33.89737 | 18.814815 | 12.393993 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 99.370851 | 25.524545 | 17.808984 | 43.486444 | 11.938611 | 0 | 0 | 34.501605 | 127.893253 | 13.71668 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 78.279254 | 33.273389 | 34.501605 | 85.482343 | 11.649125 | 0 | 0 | 0 | 120.75 | 42.276248 | 19.802129 | 0 | 34.739065 | 18.442694 | 63.360499 | 14.033535 | 12.999757 | 0 | 13.847474 | 23.684315 | 28.88948 | 0 | 23.727687 | 23.057538 | 0.220557 | 0.650099 | 0 | 6.351723 | 8.188614 | 1.497635 | 0.875 | 41 | 2 | 9 | 4 | 2 | 6 | 0 | 0 | 0 | 9 | 2 | 9 | 5 | 4 | 1 | 5 | 6 | 3.681 | 147.2846 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 5 | 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 |
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
|
1,465 | 10.977664 | 10.977664 | 0.11677 | -4.686303 | 0.518965 | 331.225 | 317.113 | 331.06817 | 120 | 0 | 0.469445 | -0.393568 | 0.469445 | 0.393568 | 1.454545 | 2.227273 | 2.909091 | 31.204463 | 10.169557 | 2.403389 | -2.159713 | 2.434196 | -2.264413 | 7.458581 | -0.04253 | 3.008927 | 1.888767 | 731.665451 | 15.905413 | 11.180769 | 12.075196 | 10.38716 | 6.320658 | 7.850955 | 4.764861 | 5.956834 | 3.330471 | 3.875886 | 2.403262 | 2.977833 | -1.62 | 112,852.79937 | 15.2824 | 5.539021 | 2.81884 | 123.509316 | 25.363881 | 30.279855 | 11.46504 | 0 | 0 | 7.822697 | 9.090847 | 19.516984 | 0 | 0 | 0 | 0 | 6.420822 | 12.934202 | 28.719009 | 24.804438 | 0 | 19.519035 | 0 | 24.856656 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 7.822697 | 53.227201 | 13.825658 | 0 | 12.648723 | 12.65464 | 0 | 11.163878 | 0 | 165.84 | 32.865413 | 9.671576 | 0 | 12.238684 | 11.163878 | 0 | 12.65464 | 4.5671 | 0 | 19.475683 | 20.257354 | 22.753869 | 0 | 29.806559 | 9.277502 | 6.513488 | 0.211549 | 0 | 0.368456 | -0.439564 | -4.686303 | 0.5 | 22 | 5 | 11 | 0 | 1 | 1 | 0 | 2 | 2 | 9 | 4 | 12 | 4 | 0 | 1 | 1 | 3 | -0.8338 | 72.2653 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O
|
1,466 | 9.822267 | 9.822267 | 0.297004 | -0.899454 | 0.558398 | 233.231 | 222.143 | 233.091275 | 88 | 0 | 0.165565 | -0.387562 | 0.387562 | 0.165565 | 1.176471 | 2 | 2.705882 | 16.329494 | 10.161829 | 2.304684 | -2.175108 | 2.270335 | -2.274332 | 5.80813 | 0.037514 | 2.86114 | 2.131443 | 593.393824 | 11.991199 | 8.802084 | 8.802084 | 8.181541 | 5.157161 | 5.157161 | 3.93964 | 3.93964 | 2.91356 | 2.91356 | 2.002871 | 2.002871 | -1.99 | 13,916.583033 | 10.182357 | 3.505194 | 1.398712 | 96.248778 | 20.513822 | 24.051954 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 12.15204 | 0 | 0 | 12.369161 | 10.213055 | 16.981741 | 0 | 19.519035 | 0 | 18.249774 | 5.733667 | 24.80668 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 41.940023 | 0 | 0 | 6.041841 | 24.80668 | 0 | 11.163878 | 0 | 110.08 | 12.207933 | 10.213055 | 0 | 6.041841 | 16.981741 | 0 | 12.65464 | 16.71914 | 0 | 14.951936 | 5.733667 | 1.671389 | 0 | 12.039542 | 19.287866 | 6.710167 | 0.297004 | -0.384907 | 4.378939 | 0 | 0 | 0.3 | 17 | 4 | 7 | 1 | 0 | 1 | 0 | 2 | 2 | 7 | 3 | 7 | 1 | 0 | 0 | 0 | 3 | -0.7588 | 59.926 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1N2C=NC3=C(N=CN=C32)N)O)O
|
1,467 | 10.088362 | 10.088362 | 0.122913 | -0.466713 | 0.195993 | 362.554 | 324.25 | 362.282095 | 148 | 0 | 0.118633 | -0.507952 | 0.507952 | 0.118633 | 0.846154 | 1.461538 | 2.153846 | 16.269251 | 10.010829 | 2.092925 | -2.114974 | 2.239117 | -2.098739 | 5.384206 | 0.159708 | 2.618647 | 1.978372 | 496.22634 | 19.037323 | 16.498131 | 16.498131 | 12.630229 | 10.470433 | 10.470433 | 7.33682 | 7.33682 | 4.817766 | 4.817766 | 3.188473 | 3.188473 | -1.48 | 495,846.08292 | 22.560783 | 14.664763 | 11.196541 | 159.328517 | 15.319582 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 64.021529 | 50.303209 | 11.984273 | 6.103966 | 15.319582 | 0 | 0 | 0 | 0 | 96.498385 | 0 | 35.914593 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.423549 | 6.420822 | 0 | 89.537048 | 30.351141 | 0 | 0 | 0 | 60.69 | 6.103966 | 15.319582 | 0 | 11.499024 | 11.984273 | 32.104108 | 63.144853 | 0 | 0 | 19.075777 | 0 | 0 | 0 | 0 | 29.276644 | 0.606599 | 0.259349 | 4.437782 | 18.999702 | 2.253256 | 0 | 0.652174 | 26 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 3 | 15 | 0 | 0 | 0 | 1 | 6.2585 | 109.7004 | 0 | 1 | 1 | 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 | 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 | 8 | 0 |
CCCCCCCCC=CCCCCCC(CC1=C(C=CC(=C1)O)O)O
|
1,468 | 12.795859 | 12.795859 | 0.006251 | -0.6638 | 0.742214 | 340.375 | 320.215 | 340.131074 | 130 | 0 | 0.177111 | -0.507822 | 0.507822 | 0.177111 | 1.2 | 1.96 | 2.68 | 16.480781 | 9.865285 | 2.3255 | -2.253629 | 2.403302 | -2.257704 | 6.043238 | 0.089351 | 2.553836 | 1.998699 | 862.630502 | 18.137464 | 14.113803 | 14.113803 | 11.879918 | 8.052537 | 8.052537 | 6.394978 | 6.394978 | 4.331731 | 4.331731 | 2.933922 | 2.933922 | -2.95 | 387,442.514009 | 16.892061 | 6.511339 | 3.175148 | 145.370369 | 20.056445 | 29.604929 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 17.715492 | 38.467397 | 17.19327 | 11.481358 | 24.850982 | 5.783245 | 0 | 0 | 0 | 26.186202 | 6.606882 | 58.671314 | 0 | 22.998047 | 4.736863 | 0 | 22.998047 | 0 | 27.709709 | 6.420822 | 0 | 41.250272 | 41.98096 | 0 | 0 | 0 | 86.99 | 5.917906 | 20.114119 | 0 | 29.638662 | 28.860688 | 5.573105 | 24.265468 | 6.066367 | 19.923495 | 0 | 4.736863 | 5.598666 | 0 | 12.795859 | 30.16342 | 2.25377 | -0.570185 | 7.386259 | 2.2737 | 3.931845 | 0 | 0.25 | 25 | 3 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 3 | 5 | 3 | 0 | 0 | 0 | 3 | 3.671 | 93.5799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C
|
1,469 | 13.635325 | 13.635325 | 0.036311 | -1.546373 | 0.308344 | 542.585 | 508.313 | 542.226431 | 210 | 0 | 0.302596 | -0.47128 | 0.47128 | 0.302596 | 1.230769 | 2.025641 | 2.769231 | 16.774501 | 9.708071 | 2.540076 | -2.509955 | 2.491025 | -2.622127 | 5.951463 | -0.339909 | 3.314557 | 1.2295 | 1,173.442782 | 27.421556 | 21.588833 | 21.588833 | 18.816101 | 13.41624 | 13.41624 | 10.868164 | 10.868164 | 8.786815 | 8.786815 | 6.950013 | 6.950013 | -2.96 | 882,265,099.976547 | 26.272311 | 10.216704 | 4.325327 | 225.52139 | 44.483732 | 18.311899 | 12.393993 | 6.290027 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 6.578936 | 24.275121 | 24.471462 | 36.909598 | 30.525749 | 43.856108 | 17.563871 | 0 | 4.89991 | 11.835812 | 74.762887 | 18.468427 | 54.319061 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 94.327216 | 28.536526 | 11.835812 | 31.246738 | 48.755609 | 0 | 0 | 0 | 147.02 | 55.490012 | 24.908657 | 0 | 23.908767 | 24.456589 | 19.031945 | 11.825532 | 6.07602 | 17.032644 | 24.028458 | 18.947452 | 22.618275 | 0 | 27.150082 | 34.600606 | 2.95398 | -1.155962 | 8.340287 | -3.218666 | 5.211398 | 0 | 0.571429 | 39 | 4 | 11 | 0 | 5 | 5 | 1 | 0 | 1 | 10 | 4 | 11 | 5 | 0 | 3 | 3 | 6 | 0.6148 | 135.8611 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 6 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1C(C(OC(C1O)OC2C(C3CC4C5C(CCN4C(=O)C3=CO2)C6=CC=CC=C6N5)C=C)CO)O
|
1,470 | 9.17537 | 9.17537 | 0.241343 | -0.98875 | 0.299663 | 163.173 | 150.069 | 163.084458 | 66 | 0 | 0.09899 | -0.394649 | 0.394649 | 0.09899 | 0.909091 | 1.272727 | 1.454545 | 16.3409 | 10.097279 | 2.393133 | -2.119777 | 2.127078 | -2.371272 | 4.968707 | 0.012951 | 2.296732 | 2.531117 | 113.750691 | 8.430721 | 6.012469 | 6.012469 | 5.201907 | 3.5427 | 3.5427 | 2.725986 | 2.725986 | 1.995961 | 1.995961 | 1.269584 | 1.269584 | -0.2 | 360.586907 | 8.892593 | 3.464719 | 1.520845 | 64.284928 | 25.742898 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37.505378 | 20.42611 | 0 | 0 | 5.316789 | 0 | 24.291614 | 13.213764 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 57.931488 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 92.95 | 24.291614 | 10.213055 | 0 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 10.213055 | 0 | 0 | 0 | 38.345093 | 0 | 0 | -1.051574 | -1.9775 | -0.482685 | 0 | 1 | 11 | 5 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 5 | 5 | 2 | 0 | 1 | 1 | 1 | -2.9668 | 36.8969 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(N1)CO)O)O)O
|
1,471 | 10.221134 | 10.221134 | 0.146489 | -3.23777 | 0.256994 | 192 | 176.88 | 192.104877 | 78 | 0 | 0.371476 | -0.559573 | 0.559573 | 0.371476 | 1.307692 | 1.846154 | 2.230769 | 16.546666 | 9.737235 | 2.15185 | -2.191478 | 2.073952 | -2.341601 | 6.556027 | -0.138212 | 1.951693 | 3.41494 | 168.897771 | 10.483128 | 7.257581 | 7.257581 | 5.827186 | 4.140833 | 4.140833 | 3.123321 | 3.123321 | 1.673748 | 1.673748 | 0.905925 | 0.905925 | -0.625065 | 396.193584 | 12.374935 | 5.179563 | 7.726585 | 76.005323 | 25.912263 | 6.041841 | 0 | 0 | 0 | 12.723757 | 4.794537 | 0 | 0 | 0 | 19.161817 | 6.420822 | 0 | 0 | 24.973132 | 12.723757 | 0 | 0 | 5.733667 | 31.624479 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 38.944192 | 4.794537 | 0 | 19.262465 | 0 | 6.320173 | 0 | 0 | 124.01 | 18.765597 | 4.794537 | 0 | 12.740995 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 25.912263 | 0 | 0 | 10.221134 | 33.926255 | 5.184373 | -1.075214 | -0.918538 | 0.899761 | -3.23777 | 0 | 0.833333 | 13 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 7 | 6 | 0 | 0 | 0 | 0 | -1.5156 | 46.6796 | 1 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
[B-](CCCCC(C(=O)O)N)(O)(O)O
|
1,472 | 4.186481 | 4.186481 | 0.914907 | 0.914907 | 0.631773 | 156.188 | 148.124 | 156.068748 | 58 | 0 | 0.08856 | -0.254621 | 0.254621 | 0.08856 | 0.666667 | 1.166667 | 1.5 | 14.74825 | 10.233912 | 1.948506 | -1.957599 | 2.103176 | -1.832825 | 5.521284 | 1.247342 | 2.206795 | 2.457149 | 305.23159 | 8.225768 | 6.513229 | 6.513229 | 5.966326 | 3.790962 | 3.790962 | 2.429956 | 2.429956 | 1.592217 | 1.592217 | 1.028549 | 1.028549 | -1.7 | 1,023.952729 | 6.976639 | 3.133048 | 1.320753 | 70.927793 | 0 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 12.132734 | 24.265468 | 12.393687 | 11.387856 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 48.79189 | 0 | 11.387856 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 48.79189 | 0 | 11.387856 | 0 | 25.78 | 0 | 0 | 0 | 0 | 0 | 11.387856 | 0 | 12.393687 | 36.398202 | 9.967957 | 0 | 0 | 0 | 8.372963 | 0 | 1.829815 | 0 | 11.594815 | 3.535741 | 0 | 0 | 0 | 12 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2.1436 | 47.468 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=NC(=C1)C2=CC=CC=N2
|
1,473 | 12.587892 | 12.587892 | 0.073465 | -4.036615 | 0.510252 | 423.302 | 409.19 | 423.007631 | 140 | 0 | 0.487995 | -0.423176 | 0.487995 | 0.423176 | 0.851852 | 1.555556 | 2.222222 | 32.248386 | 9.801687 | 2.239488 | -2.075923 | 2.288169 | -2.295398 | 7.947129 | 0.425515 | 3.141661 | 1.90352 | 1,157.630998 | 19.65649 | 13.680368 | 16.129858 | 12.698344 | 7.576139 | 11.422118 | 5.522564 | 10.29272 | 3.616995 | 8.336132 | 2.286117 | 6.238373 | -2.175065 | 1,204,676.335057 | 19.582774 | 7.447317 | 4.225325 | 160.603063 | 10.048045 | 4.209179 | 0 | 9.837253 | 10.023291 | 7.118392 | 4.722095 | 16.835594 | 0 | 11.336786 | 30.331835 | 35.794639 | 11.067449 | 9.790967 | 26.883639 | 49.465912 | 0 | 0 | 0 | 14.000146 | 4.722095 | 66.043733 | 0 | 0 | 10.184898 | 5.687386 | 0 | 11.336786 | 34.002031 | 19.860544 | 0 | 0 | 80.04388 | 0 | 0 | 0 | 120.77 | 26.978937 | 26.883639 | 0 | 25.150336 | 0 | 17.403153 | 41.778265 | 18.199101 | 0 | 4.722095 | 0 | 52.379662 | 0.779379 | -0.038937 | 19.625281 | 0.245547 | 0 | 14.433388 | 0 | 0 | -9.590986 | 0 | 27 | 3 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 3 | 11 | 6 | 0 | 0 | 0 | 3 | 1.0615 | 103.2889 | 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 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O
|
1,474 | 9.478426 | 9.478426 | 0.018519 | -0.018519 | 0.402174 | 101.105 | 94.049 | 101.047678 | 40 | 0 | 0.118745 | -0.510595 | 0.510595 | 0.118745 | 1.571429 | 2 | 2 | 16.270845 | 10.43512 | 1.875106 | -1.841972 | 1.970676 | -1.734997 | 4.97812 | 0.406088 | 1.645711 | 3.97588 | 102.257422 | 5.861807 | 4.302675 | 4.302675 | 3.180739 | 1.879788 | 1.879788 | 1.262107 | 1.262107 | 0.660537 | 0.660537 | 0.066056 | 0.066056 | -0.86 | 27.977093 | 6.14 | 2.33683 | 1.91821 | 41.63344 | 5.106527 | 11.456204 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.907065 | 0 | 19.024356 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.176882 | 13.847474 | 0 | 16.363269 | 0 | 0 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 4.907065 | 13.847474 | 16.633086 | 0 | 0 | 0 | 49.66 | 0 | 4.907065 | 0 | 11.456204 | 0 | 0 | 13.847474 | 0 | 0 | 5.176882 | 5.106527 | 0 | 0 | 9.478426 | 10.874352 | 0.138889 | -0.018519 | 0 | 0 | 2.860185 | 0 | 0.5 | 7 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 1.5622 | 26.7978 | 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 | 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 | 1 | 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)O)N=O
|
1,475 | 10.510231 | 10.510231 | 0.066522 | -1.035988 | 0.357194 | 342.432 | 312.192 | 342.204239 | 138 | 0 | 0.306688 | -0.481002 | 0.481002 | 0.306688 | 1.291667 | 2.041667 | 2.708333 | 16.613337 | 9.868592 | 2.345855 | -2.359978 | 2.286146 | -2.42797 | 5.680045 | -0.199185 | 2.50604 | 2.599258 | 419.732048 | 17.949383 | 14.251251 | 14.251251 | 11.434759 | 8.683882 | 8.683882 | 6.275252 | 6.275252 | 4.167324 | 4.167324 | 2.79245 | 2.79245 | -1.21 | 142,566.102588 | 20.833879 | 11.362735 | 8.056845 | 143.010232 | 25.162973 | 0 | 6.290027 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 50.490282 | 12.841643 | 12.338728 | 24.732721 | 29.95751 | 5.969305 | 0 | 0 | 5.917906 | 76.471414 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 50.997341 | 9.5314 | 5.917906 | 51.869489 | 24.30408 | 0 | 0 | 0 | 107.22 | 30.571231 | 20.114119 | 0 | 18.759549 | 12.841643 | 19.262465 | 0 | 24.30408 | 0 | 6.923737 | 9.84339 | 5.470942 | 0 | 10.510231 | 38.425553 | 0 | -1.188612 | 0 | 8.014686 | 2.100533 | 0 | 0.722222 | 24 | 4 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 4 | 6 | 10 | 0 | 1 | 1 | 1 | 1.9892 | 90.2922 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O
|
1,476 | 12.886507 | 12.886507 | 0.022176 | -1.478596 | 0.560758 | 406.842 | 385.674 | 406.105191 | 148 | 0 | 0.401738 | -0.477437 | 0.477437 | 0.401738 | 1.107143 | 1.714286 | 2.178571 | 35.495692 | 9.910601 | 2.389639 | -2.17692 | 2.356749 | -2.462058 | 6.335818 | -0.701431 | 2.593462 | 3.122706 | 967.653652 | 21.170844 | 15.946457 | 16.702385 | 13.111167 | 8.640994 | 9.018958 | 6.347491 | 6.754691 | 4.196129 | 4.525717 | 3.143878 | 3.374102 | -2.93 | 925,121.49171 | 21.370981 | 8.392367 | 3.843612 | 166.692441 | 14.949918 | 17.671659 | 5.693928 | 0 | 0 | 23.601844 | 0 | 14.383612 | 4.5671 | 0 | 29.800041 | 26.837579 | 23.073273 | 6.103966 | 33.900629 | 29.508856 | 0 | 0 | 0 | 40.343672 | 0 | 51.802861 | 0 | 11.126903 | 4.5671 | 0 | 0 | 11.60094 | 34.224937 | 11.281619 | 6.923737 | 57.669582 | 24.265468 | 5.022633 | 11.126903 | 0 | 104.78 | 35.269262 | 24.596666 | 0 | 33.951672 | 0 | 0 | 16.699834 | 39.827683 | 0 | 0 | 16.337803 | 6.598805 | 6.276468 | 36.974986 | 19.796365 | -0.501603 | -3.642032 | 6.355068 | -0.450463 | 6.703518 | 0 | 0.3 | 28 | 2 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 8 | 6 | 0 | 0 | 0 | 2 | 3.58442 | 101.9641 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 2 | 2 | 3 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+]1=C(C(=C(C(=C1C)C(=O)OC(C)C)C2=CC=CC=C2Cl)C(=O)O)C(=O)O
|
1,477 | 11.884241 | 11.884241 | 0.048059 | -1.025924 | 0.335271 | 342.432 | 312.192 | 342.204239 | 138 | 0 | 0.303289 | -0.481221 | 0.481221 | 0.303289 | 1.166667 | 1.875 | 2.5 | 16.365475 | 9.871522 | 2.405809 | -2.200683 | 2.361755 | -2.238534 | 5.82206 | -0.138339 | 2.770109 | 2.579966 | 433.224923 | 18.11252 | 14.303657 | 14.303657 | 11.345443 | 8.807212 | 8.807212 | 6.69617 | 6.69617 | 4.655898 | 4.655898 | 3.231868 | 3.231868 | -1.24 | 147,649.572887 | 20.803937 | 10.588824 | 7.112075 | 142.747812 | 20.42611 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 38.338242 | 6.420822 | 31.098277 | 24.732721 | 30.015184 | 11.75255 | 0 | 0 | 11.835812 | 76.602209 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 50.490559 | 9.589074 | 11.835812 | 58.29031 | 12.15204 | 0 | 0 | 0 | 115.06 | 36.117017 | 24.908657 | 0 | 31.466531 | 6.420822 | 19.262465 | 0 | 12.15204 | 0 | 6.923737 | 5.106527 | 0 | 0 | 22.410873 | 38.720526 | 0 | -2.074596 | 0 | 4.855439 | 2.087758 | 0 | 0.777778 | 24 | 4 | 6 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 4 | 6 | 11 | 1 | 0 | 1 | 1 | 1.6657 | 89.3932 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O
|
1,478 | 10.208655 | 10.208655 | 0.197654 | -1.090612 | 0.844255 | 255.484 | 250.444 | 253.930427 | 76 | 0 | 0.341224 | -0.480293 | 0.480293 | 0.341224 | 1.214286 | 1.785714 | 2.357143 | 35.499015 | 10.319784 | 2.077836 | -2.060736 | 2.331516 | -2.090985 | 6.431254 | -0.138804 | 2.086239 | 2.866629 | 365.094291 | 10.715178 | 6.759411 | 9.027198 | 6.502908 | 3.495731 | 4.629624 | 2.379152 | 3.600753 | 1.325956 | 2.343476 | 0.754415 | 1.345797 | -0.64 | 1,072.326892 | 11.43485 | 4.731837 | 2.94132 | 95.140387 | 9.84339 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 34.80282 | 6.066367 | 6.066367 | 15.0679 | 14.637928 | 40.772125 | 0 | 0 | 0 | 0 | 6.606882 | 27.200634 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 34.80282 | 17.682715 | 4.794537 | 0 | 0 | 12.132734 | 15.0679 | 0 | 0 | 46.53 | 12.576187 | 4.794537 | 0 | 15.794778 | 5.022633 | 0 | 12.132734 | 0 | 0 | 0 | 44.64621 | 4.85946 | 17.067402 | 10.208655 | 9.136934 | 0 | -0.892958 | 2.761697 | 0 | -0.474523 | 0 | 0.125 | 14 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 6 | 3 | 0 | 0 | 0 | 1 | 3.1102 | 54.6028 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O
|
1,479 | 11.729461 | 11.729461 | 0.113672 | -0.425805 | 0.308205 | 367.7 | 346.532 | 366.055628 | 124 | 0 | 0.343923 | -0.480286 | 0.480286 | 0.343923 | 1.090909 | 1.772727 | 2.454545 | 35.499016 | 10.110323 | 2.124495 | -2.138493 | 2.332977 | -2.204029 | 6.431292 | -0.150463 | 2.457968 | 2.351121 | 491.76953 | 16.535169 | 12.83333 | 15.101117 | 10.434759 | 7.404656 | 8.538549 | 5.135226 | 6.356826 | 3.117166 | 4.134686 | 1.927513 | 2.518895 | -0.64 | 54,810.219749 | 19.406816 | 10.194274 | 7.080227 | 146.379236 | 9.473726 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 60.989022 | 25.831748 | 6.066367 | 21.171866 | 14.268263 | 40.772125 | 0 | 0 | 0 | 52.055549 | 6.606882 | 27.200634 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 34.80282 | 18.680154 | 9.5314 | 0 | 45.951583 | 12.132734 | 15.0679 | 0 | 0 | 35.53 | 5.969305 | 4.794537 | 0 | 12.710848 | 20.817412 | 19.262465 | 24.974377 | 0 | 6.923737 | 6.923737 | 44.276546 | 10.608819 | 17.675039 | 11.729461 | 0.954477 | 0 | -0.116902 | 2.95451 | 5.359371 | 3.835225 | 0 | 0.5625 | 22 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 6 | 9 | 0 | 0 | 0 | 1 | 5.9277 | 91.28 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 2 | 0 |
CCCCCCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
|
1,480 | 10.798932 | 10.798932 | 0.227995 | -0.502649 | 0.624269 | 269.511 | 262.455 | 267.946077 | 82 | 0 | 0.343382 | -0.480287 | 0.480287 | 0.343382 | 1.2 | 1.8 | 2.4 | 35.499015 | 10.319687 | 2.086274 | -2.07284 | 2.331952 | -2.121905 | 6.431264 | -0.142434 | 2.206525 | 2.77187 | 379.110473 | 11.422285 | 7.720446 | 9.988232 | 7.040913 | 3.884496 | 5.01839 | 2.561547 | 3.783147 | 1.548003 | 2.565522 | 0.810529 | 1.401911 | -0.64 | 1,952.774721 | 12.429638 | 5.445436 | 3.448415 | 101.824641 | 9.473726 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 34.80282 | 6.066367 | 6.066367 | 22.177697 | 14.268263 | 40.772125 | 0 | 0 | 0 | 0 | 13.71668 | 27.200634 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 34.80282 | 19.685985 | 9.5314 | 0 | 0 | 12.132734 | 15.0679 | 0 | 0 | 35.53 | 5.969305 | 4.794537 | 0 | 17.379027 | 10.045267 | 0 | 19.242532 | 0 | 0 | 4.736863 | 39.539683 | 9.475411 | 17.268509 | 10.798932 | 0.917889 | 0 | -0.214254 | 2.882162 | 0 | -0.227995 | 1.266012 | 0.222222 | 15 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 6 | 3 | 0 | 0 | 0 | 1 | 3.1986 | 58.983 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 |
COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
|
1,481 | 9.216157 | 9.216157 | 0.225185 | 0.225185 | 0.769106 | 330.801 | 327.777 | 327.773401 | 54 | 0 | 0.143502 | -0.50558 | 0.50558 | 0.143502 | 1 | 1.4 | 1.8 | 79.920796 | 10.339246 | 2.023906 | -1.988887 | 2.342937 | -1.714423 | 9.113597 | 0.468108 | 1.82359 | 3.310533 | 236.164996 | 7.723615 | 4.735808 | 9.493797 | 4.609061 | 2.445254 | 4.824249 | 1.718042 | 4.342391 | 0.981666 | 2.64848 | 0.534585 | 2.793263 | 0.46 | 153.18156 | 8.555602 | 3.238137 | 1.737754 | 83.82828 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.929944 | 43.992622 | 4.47272 | 8.945439 | 5.106527 | 47.789832 | 0 | 0 | 0 | 0 | 0 | 25.550893 | 0 | 5.749512 | 0 | 0 | 5.749512 | 47.789832 | 5.106527 | 0 | 0 | 0 | 25.550893 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 5.749512 | 8.945439 | 4.47272 | 0 | 12.132734 | 0 | 47.789832 | 0 | 2.269954 | 9.64963 | 0 | 9.216157 | 0 | 0.225185 | 3.555741 | 0 | 0 | 0 | 0 | 10 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 3.6797 | 51.2068 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C=C(C(=C1Br)O)Br)Br
|
1,482 | 5.84887 | 5.84887 | 0.146504 | 0.146504 | 0.599424 | 242.286 | 228.174 | 242.127994 | 92 | 0 | 0.223583 | -0.381743 | 0.381743 | 0.223583 | 1.111111 | 1.888889 | 2.666667 | 15.186766 | 10.052045 | 2.220017 | -2.280014 | 2.333774 | -2.274929 | 5.784879 | 0.79502 | 2.391025 | 1.940135 | 568.280361 | 12.535169 | 9.720336 | 9.720336 | 8.737183 | 5.721613 | 5.721613 | 4.179161 | 4.179161 | 2.94844 | 2.94844 | 2.076821 | 2.076821 | -2.5 | 19,118.6389 | 10.641224 | 4.064014 | 1.772212 | 104.431352 | 22.100912 | 5.687386 | 11.635726 | 5.948339 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 30.331835 | 5.563451 | 6.544756 | 6.041841 | 0 | 23.271451 | 0 | 9.967957 | 0 | 6.041841 | 28.645669 | 35.895287 | 0 | 0 | 22.100912 | 23.271451 | 0 | 0 | 16.512713 | 0 | 0 | 11.605292 | 30.331835 | 0 | 0 | 0 | 101.88 | 0 | 0 | 0 | 11.99018 | 17.323112 | 6.544756 | 5.563451 | 0 | 18.199101 | 32.734268 | 11.467335 | 0 | 0 | 8.072667 | 6.559926 | 13.306568 | 1.205114 | 10.293318 | 0 | 0.729074 | 0 | 0.166667 | 18 | 6 | 6 | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 4 | 6 | 1 | 0 | 0 | 0 | 3 | 1.2197 | 72.1522 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(NC2=C(N=C(N=C2N1)N)N)C3=CC=CC=C3
|
1,483 | 5.765201 | 5.765201 | 0.454367 | 0.454367 | 0.698118 | 176.046 | 168.99 | 174.995555 | 54 | 0 | 0.046518 | -0.326452 | 0.326452 | 0.046518 | 1.3 | 2 | 2.5 | 35.496834 | 10.206216 | 1.963023 | -1.984525 | 2.193952 | -1.956562 | 6.345651 | 1.071622 | 1.878745 | 3.069983 | 235.047758 | 7.560478 | 5.272437 | 6.784295 | 4.736382 | 2.8778 | 3.633729 | 1.939856 | 2.783492 | 1.235026 | 1.821972 | 0.687225 | 1.172871 | -0.24 | 182.238219 | 7.862459 | 3.23986 | 1.62773 | 69.742768 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29.268247 | 17.696186 | 16.590023 | 0 | 0 | 23.20188 | 0 | 0 | 5.733667 | 6.544756 | 0 | 33.807819 | 0 | 0 | 5.733667 | 0 | 0 | 23.20188 | 0 | 6.544756 | 0 | 5.563451 | 18.199101 | 10.045267 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 16.590023 | 5.563451 | 0 | 12.132734 | 6.066367 | 0 | 28.935547 | 0 | 11.413857 | 0 | 1.275185 | 6.295479 | 0 | 5.283333 | 0 | 0.454367 | 0 | 0.142857 | 10 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 3 | 1 | 0 | 0 | 0 | 1 | 2.4521 | 44.3534 | 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 | 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)Cl)CN
|
1,484 | 10.156713 | 10.156713 | 0.299769 | -1.049985 | 0.851993 | 221.039 | 214.991 | 219.969399 | 70 | 0 | 0.341224 | -0.480348 | 0.480348 | 0.341224 | 1.461538 | 2.153846 | 2.692308 | 35.496835 | 10.325604 | 2.03592 | -2.04197 | 2.266823 | -2.089765 | 6.350398 | -0.138804 | 2.020556 | 2.719442 | 325.16522 | 9.844935 | 6.458797 | 7.970655 | 6.092224 | 3.390082 | 4.146011 | 2.257158 | 3.100793 | 1.245074 | 1.77554 | 0.731754 | 1.194803 | -0.93 | 705.173929 | 10.15285 | 4.346852 | 3.125325 | 84.837121 | 9.84339 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 23.20188 | 18.199101 | 5.022633 | 5.022633 | 14.637928 | 29.171185 | 0 | 0 | 0 | 0 | 6.606882 | 28.244368 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 17.682715 | 4.794537 | 0 | 0 | 18.199101 | 10.045267 | 0 | 0 | 46.53 | 12.576187 | 4.794537 | 0 | 0 | 15.794778 | 0 | 12.132734 | 6.066367 | 0 | 0 | 33.04527 | 4.863071 | 11.333927 | 10.156713 | 9.105226 | 0 | -0.73659 | 4.581866 | 0 | -0.415325 | 0 | 0.125 | 13 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 3 | 0 | 0 | 0 | 1 | 2.4568 | 49.5928 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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)Cl)OCC(=O)O
|
1,485 | 11.677519 | 11.677519 | 0.084587 | -0.385178 | 0.455819 | 333.255 | 311.079 | 332.0946 | 118 | 0 | 0.343923 | -0.480342 | 0.480342 | 0.343923 | 1.238095 | 2 | 2.666667 | 35.496836 | 10.110324 | 2.110816 | -2.135817 | 2.269298 | -2.203749 | 6.350436 | -0.150462 | 2.424279 | 2.26697 | 449.148271 | 15.664926 | 12.532716 | 14.044573 | 10.024076 | 7.299007 | 8.054936 | 5.013231 | 5.856867 | 3.036284 | 3.56675 | 1.904852 | 2.367901 | -0.93 | 36,708.43874 | 18.119826 | 9.907369 | 7.583003 | 136.075969 | 9.473726 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 49.388082 | 37.964482 | 5.022633 | 11.1266 | 14.268263 | 29.171185 | 0 | 0 | 0 | 52.055549 | 6.606882 | 28.244368 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 18.680154 | 9.5314 | 0 | 45.951583 | 18.199101 | 10.045267 | 0 | 0 | 35.53 | 0 | 4.794537 | 0 | 18.680154 | 15.794778 | 12.841643 | 19.262465 | 18.199101 | 6.923737 | 6.923737 | 32.675606 | 10.615176 | 11.743119 | 11.677519 | 0.901428 | 0 | 0.039466 | 4.857852 | 5.468562 | 3.919101 | 0 | 0.5625 | 21 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 9 | 0 | 0 | 0 | 1 | 5.2743 | 86.27 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 2 | 0 |
CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl
|
1,486 | 10.746991 | 10.746991 | 0.168797 | -0.462022 | 0.754895 | 235.066 | 227.002 | 233.985049 | 76 | 0 | 0.343382 | -0.480342 | 0.480342 | 0.343382 | 1.428571 | 2.142857 | 2.714286 | 35.496835 | 10.325501 | 2.050488 | -2.05758 | 2.267535 | -2.121052 | 6.35041 | -0.142433 | 2.157568 | 2.632175 | 338.828994 | 10.552042 | 7.419831 | 8.931689 | 6.630229 | 3.778848 | 4.534777 | 2.439552 | 3.283188 | 1.46712 | 1.997587 | 0.787868 | 1.250916 | -0.93 | 1,296.698658 | 11.146511 | 5.076162 | 3.086776 | 91.521374 | 9.473726 | 5.749512 | 6.606882 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 23.20188 | 18.199101 | 5.022633 | 12.132431 | 14.268263 | 29.171185 | 0 | 0 | 0 | 0 | 13.71668 | 28.244368 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 19.685985 | 9.5314 | 0 | 0 | 18.199101 | 10.045267 | 0 | 0 | 35.53 | 5.969305 | 4.794537 | 0 | 6.606882 | 15.794778 | 0 | 13.176165 | 12.132734 | 0 | 4.736863 | 27.938743 | 9.481768 | 11.469909 | 10.746991 | 0.876686 | 0 | -0.057886 | 4.753351 | 0 | -0.168797 | 1.286867 | 0.222222 | 14 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 3 | 0 | 0 | 0 | 1 | 2.5452 | 53.973 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)COC1=C(C=C(C=C1)Cl)Cl
|
1,487 | 10.22316 | 10.22316 | 0.088501 | -0.83259 | 0.814531 | 249.093 | 239.013 | 248.0007 | 82 | 0 | 0.302972 | -0.492014 | 0.492014 | 0.302972 | 1.4 | 2.133333 | 2.733333 | 35.496835 | 10.297187 | 2.024071 | -2.064541 | 2.269689 | -2.017471 | 6.35029 | -0.136764 | 2.144357 | 2.404693 | 352.520779 | 11.259149 | 7.87301 | 9.384868 | 7.092224 | 4.390082 | 5.146011 | 2.920498 | 3.764133 | 1.686471 | 2.216938 | 0.997785 | 1.460834 | -0.93 | 1,953.50963 | 12.141073 | 5.831413 | 4.404224 | 97.567005 | 9.84339 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 23.20188 | 24.619923 | 11.443455 | 11.629515 | 14.637928 | 29.171185 | 0 | 0 | 0 | 12.841643 | 6.606882 | 28.244368 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 17.682715 | 4.794537 | 0 | 12.841643 | 18.199101 | 10.045267 | 0 | 0 | 46.53 | 5.969305 | 4.794537 | 0 | 6.420822 | 28.822482 | 0 | 0 | 18.199101 | 0 | 0 | 33.04527 | 5.288256 | 11.547344 | 10.22316 | 9.37084 | 0 | -0.312724 | 4.903808 | 0.541168 | 0.327036 | 0 | 0.3 | 15 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 5 | 0 | 0 | 0 | 1 | 3.237 | 58.8268 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
|
1,488 | 10.813438 | 10.813438 | 0.244627 | -0.244627 | 0.603429 | 263.12 | 251.024 | 262.01635 | 88 | 0 | 0.305134 | -0.492014 | 0.492014 | 0.305134 | 1.375 | 2.125 | 2.75 | 35.496835 | 10.295512 | 2.033237 | -2.069908 | 2.269938 | -2.041937 | 6.350296 | -0.140361 | 2.259822 | 2.345399 | 366.24735 | 11.966255 | 8.834045 | 10.345903 | 7.630229 | 4.778848 | 5.534777 | 3.102892 | 3.946527 | 1.904401 | 2.434868 | 1.092959 | 1.556008 | -0.93 | 3,547.920942 | 13.136357 | 6.609124 | 4.289049 | 104.251259 | 9.473726 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 23.20188 | 24.619923 | 11.443455 | 18.739313 | 14.268263 | 29.171185 | 0 | 0 | 0 | 12.841643 | 13.71668 | 28.244368 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 19.685985 | 9.5314 | 0 | 12.841643 | 18.199101 | 10.045267 | 0 | 0 | 35.53 | 0 | 4.794537 | 0 | 5.969305 | 35.243304 | 0 | 7.109798 | 18.199101 | 0 | 4.736863 | 27.938743 | 9.892253 | 11.634641 | 10.813438 | 1.025443 | 0 | 0.321051 | 5.004599 | 0.923946 | 0.413147 | 1.36037 | 0.363636 | 16 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 3.3254 | 63.207 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
|
1,489 | 10.291427 | 10.291427 | 0.159722 | -1.219907 | 0.558539 | 154.121 | 148.073 | 154.026609 | 58 | 0 | 0.338974 | -0.507822 | 0.507822 | 0.338974 | 1.272727 | 1.909091 | 2.363636 | 16.367869 | 10.173688 | 2.078174 | -1.974924 | 2.213728 | -1.949098 | 5.903986 | 0.069351 | 1.853731 | 3.19607 | 292.49209 | 8.430721 | 5.48194 | 5.48194 | 5.109061 | 2.862978 | 2.862978 | 2.006605 | 2.006605 | 1.211724 | 1.211724 | 0.700882 | 0.700882 | -1.71 | 252.107381 | 7.397643 | 2.494363 | 1.402946 | 62.340569 | 15.319582 | 17.062475 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 6.066367 | 0 | 20.114119 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.288887 | 0 | 0 | 10.357989 | 18.199101 | 0 | 0 | 0 | 77.76 | 11.718817 | 4.794537 | 0 | 11.312963 | 0 | 12.132734 | 6.066367 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 10.291427 | 26.102184 | -0.21963 | -1.8125 | 3.305185 | 0 | 0 | 0 | 0 | 11 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 0.796 | 36.7309 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1O)O)C(=O)O
|
1,490 | 12.373176 | 12.373176 | 0.007538 | -3.921519 | 0.639922 | 338.341 | 324.229 | 338.057257 | 122 | 0 | 0.271304 | -0.496767 | 0.496767 | 0.271304 | 1.043478 | 1.695652 | 2.217391 | 32.233271 | 10.245852 | 2.188207 | -2.116104 | 2.305733 | -2.134088 | 7.923408 | -0.384388 | 2.540344 | 2.386375 | 817.661178 | 17.035169 | 12.346404 | 13.1629 | 10.86854 | 6.364483 | 7.847646 | 4.422724 | 6.105126 | 3.007937 | 4.389346 | 1.847854 | 2.909125 | -2.81 | 117,902.432268 | 16.558628 | 6.52694 | 3.692123 | 132.409086 | 9.473726 | 11.499024 | 0 | 0 | 15.710677 | 0 | 14.836413 | 8.417797 | 0 | 0 | 0 | 30.331835 | 12.132734 | 29.725776 | 22.814834 | 21.398064 | 0 | 0 | 0 | 4.895483 | 18.94169 | 52.578888 | 0 | 11.499024 | 14.195821 | 11.374773 | 11.499024 | 0 | 27.560703 | 10.023291 | 10.114318 | 0 | 47.360053 | 0 | 0 | 0 | 107.77 | 14.946602 | 18.532115 | 0 | 22.019768 | 5.749512 | 6.066367 | 50.617797 | 0 | 0 | 4.722095 | 9.473726 | 37.032457 | 0 | 10.204582 | 10.832536 | -0.267825 | 0.684783 | 9.377378 | 0 | 0 | -1.113912 | 0.142857 | 23 | 1 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 1 | 9 | 6 | 0 | 0 | 0 | 2 | 2.4128 | 83.4509 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
|
1,491 | 10.219537 | 10.219537 | 0.426389 | -0.886574 | 0.54852 | 184.107 | 180.075 | 184.012021 | 68 | 0 | 0.317063 | -0.502087 | 0.502087 | 0.317063 | 1.153846 | 1.769231 | 2.230769 | 16.634042 | 10.245887 | 2.176801 | -1.941545 | 2.28665 | -1.918275 | 5.519308 | -0.394325 | 2.035589 | 3.267052 | 375.287403 | 10.008072 | 6.206685 | 6.206685 | 6.019745 | 3.139151 | 3.139151 | 2.187237 | 2.187237 | 1.366512 | 1.366512 | 0.771623 | 0.771623 | -2.18 | 675.815708 | 8.912421 | 3.05236 | 1.695453 | 71.531588 | 5.106527 | 0 | 5.749512 | 0 | 5.687386 | 5.687386 | 20.228637 | 0 | 0 | 0 | 0 | 6.066367 | 6.066367 | 15.912989 | 14.953149 | 11.374773 | 0 | 0 | 0 | 0 | 0 | 38.427738 | 0 | 5.749512 | 0 | 11.374773 | 5.749512 | 0 | 14.953149 | 0 | 20.228637 | 0 | 18.199101 | 0 | 0 | 0 | 106.51 | 26.970906 | 20.228637 | 0 | 0 | 6.066367 | 12.132734 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 18.749945 | 29.330796 | -1.098426 | -0.587407 | 2.605093 | 0 | 0 | 0 | 0 | 13 | 1 | 7 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 1 | 7 | 2 | 0 | 0 | 0 | 1 | 1.2086 | 41.4156 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
|
1,492 | 9.11287 | 9.11287 | 0.352454 | -1.099861 | 0.360853 | 164.157 | 152.061 | 164.068473 | 66 | 0 | 0.110886 | -0.393568 | 0.393568 | 0.110886 | 0.909091 | 1.272727 | 1.454545 | 16.558092 | 10.097279 | 2.410715 | -2.10213 | 2.19592 | -2.342647 | 4.891234 | -0.039469 | 2.296732 | 2.531117 | 110.14105 | 8.430721 | 5.920717 | 5.920717 | 5.201907 | 3.436754 | 3.436754 | 2.559319 | 2.559319 | 1.82122 | 1.82122 | 1.127417 | 1.127417 | -0.2 | 360.586907 | 8.892593 | 3.464719 | 1.520845 | 63.848611 | 25.162973 | 24.415866 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 25.162973 | 0 | 0 | 0 | 0 | 24.415866 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 58.055739 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 90.15 | 24.415866 | 0 | 0 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 25.162973 | 4.884259 | 0 | 0 | 35.405278 | 0 | 0 | 0 | -3.751296 | -0.704907 | 0 | 1 | 11 | 4 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 4 | 5 | 2 | 0 | 1 | 1 | 1 | -2.5398 | 34.8462 | 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 | 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 |
C(C1C(C(C(O1)CO)O)O)O
|
1,493 | 10.459715 | 10.459715 | 0.699489 | -4.754651 | 0.288563 | 324.115 | 310.003 | 324.001135 | 114 | 0 | 0.469171 | -0.387501 | 0.469171 | 0.387501 | 0.842105 | 1.157895 | 1.421053 | 31.205996 | 10.097134 | 2.438043 | -2.146465 | 2.386481 | -2.349176 | 7.460727 | -0.038163 | 2.487855 | 2.510553 | 350.646649 | 14.844935 | 9.342565 | 11.131419 | 8.4948 | 4.911946 | 7.972539 | 3.766857 | 6.245563 | 2.275284 | 3.246125 | 1.442214 | 2.124446 | 0.1 | 8,237.286707 | 17.152356 | 6.250069 | 5.941795 | 106.76339 | 34.523564 | 24.415866 | 0 | 0 | 0 | 15.645394 | 9.047494 | 9.130097 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 52.701155 | 15.645394 | 0 | 0 | 0 | 24.415866 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 15.645394 | 67.416331 | 22.914454 | 0 | 0 | 0 | 0 | 0 | 0 | 183.21 | 53.275024 | 19.343151 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.047494 | 24.310509 | 34.063384 | 0 | 33.870406 | 18.993162 | 0 | 0 | 0 | -5.574227 | -1.398978 | -9.509302 | 1 | 19 | 6 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 13 | 6 | 0 | 1 | 1 | 1 | -2.3058 | 56.6668 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O
|
1,494 | 6.29738 | 6.29738 | 0.115575 | -0.115575 | 0.395719 | 416.569 | 384.313 | 416.257612 | 162 | 0 | 0.134312 | -0.456113 | 0.456113 | 0.134312 | 0.612903 | 1 | 1.322581 | 16.342361 | 9.922984 | 2.207242 | -2.2959 | 2.30052 | -2.408911 | 5.64873 | 0.30777 | 3.23391 | 1.236327 | 907.006253 | 21.208532 | 17.888493 | 17.888493 | 15.153 | 11.493377 | 11.493377 | 8.952243 | 8.952243 | 6.755497 | 6.755497 | 4.207771 | 4.207771 | -2.44 | 13,237,452.439392 | 20.461989 | 8.968285 | 4.600525 | 183.757185 | 15.884486 | 11.520495 | 0 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 61.37258 | 48.942924 | 23.210585 | 12.331551 | 4.417151 | 0 | 0 | 10.633577 | 11.467335 | 62.940163 | 0 | 71.790574 | 0 | 22.647398 | 22.100912 | 0 | 0 | 0 | 12.083682 | 0 | 0 | 61.983384 | 65.080822 | 0 | 22.647398 | 0 | 89.24 | 0 | 0 | 0 | 12.331551 | 12.083682 | 33.774301 | 38.52493 | 0 | 12.132734 | 59.164514 | 15.884486 | 6.144875 | 0 | 0 | 6.975216 | 16.89856 | 1.71204 | 21.82022 | 7.282423 | 0 | 0 | 0.384615 | 31 | 6 | 5 | 2 | 0 | 2 | 2 | 1 | 3 | 5 | 4 | 5 | 8 | 2 | 0 | 2 | 5 | 4.8124 | 124.9862 | 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 | 2 | 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 |
C1CC(C1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCC5)N
|
1,495 | 6.432486 | 6.432486 | 0.127962 | -0.127962 | 0.285976 | 472.677 | 432.357 | 472.320212 | 186 | 0 | 0.134312 | -0.456113 | 0.456113 | 0.134312 | 0.542857 | 0.914286 | 1.285714 | 16.342365 | 9.946836 | 2.180381 | -2.263366 | 2.29974 | -2.380911 | 5.648771 | 0.341092 | 3.404219 | 1.196584 | 962.72037 | 24.036959 | 20.71692 | 20.71692 | 17.153 | 13.493377 | 13.493377 | 10.366457 | 10.366457 | 7.755497 | 7.755497 | 5.596452 | 5.596452 | -2.44 | 180,878,316.658954 | 24.263085 | 11.530007 | 6.224711 | 209.216954 | 15.884486 | 11.520495 | 0 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 87.055866 | 48.942924 | 23.210585 | 12.331551 | 4.417151 | 0 | 0 | 10.633577 | 11.467335 | 88.623449 | 0 | 71.790574 | 0 | 22.647398 | 22.100912 | 0 | 0 | 0 | 12.083682 | 0 | 0 | 87.66667 | 65.080822 | 0 | 22.647398 | 0 | 89.24 | 0 | 0 | 0 | 12.331551 | 12.083682 | 33.774301 | 64.208216 | 0 | 12.132734 | 59.164514 | 15.884486 | 6.205711 | 0 | 0 | 7.191929 | 17.198411 | 1.722415 | 21.952465 | 12.562402 | 0 | 0 | 0.466667 | 35 | 6 | 5 | 2 | 0 | 2 | 2 | 1 | 3 | 5 | 4 | 5 | 8 | 2 | 0 | 2 | 5 | 6.3728 | 143.4542 | 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 | 2 | 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 |
C1CCC(CC1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCCCC5)N
|
1,496 | 5.968455 | 5.968455 | 0.62124 | 0.62124 | 0.647803 | 327.388 | 306.22 | 327.169525 | 126 | 0 | 0.204428 | -0.493028 | 0.493028 | 0.204428 | 1.125 | 1.875 | 2.458333 | 16.478884 | 10.05285 | 2.110644 | -2.126289 | 2.282589 | -2.0227 | 5.601825 | 0.296301 | 3.139183 | 1.630579 | 814.126039 | 17.104084 | 14.405936 | 14.405936 | 11.524877 | 7.933136 | 7.933136 | 5.92828 | 5.92828 | 3.717535 | 3.717535 | 2.66143 | 2.66143 | -2.7 | 368,857.17129 | 16.168132 | 6.819024 | 3.612258 | 140.162502 | 9.259958 | 11.509759 | 0 | 5.824404 | 0 | 0 | 0 | 0 | 4.796506 | 10.197364 | 5.156663 | 55.665055 | 18.05064 | 19.348482 | 9.259958 | 0 | 0 | 25.363918 | 7.047672 | 33.612855 | 6.606882 | 40.78018 | 0 | 17.137368 | 4.736863 | 0 | 5.749512 | 0 | 31.9708 | 13.468494 | 20.771212 | 29.0019 | 22.722196 | 0 | 11.387856 | 0 | 78.86 | 0 | 0 | 0 | 0 | 12.431286 | 46.735685 | 4.796506 | 7.047672 | 38.970313 | 20.567412 | 9.259958 | 11.171829 | 0 | 1.453986 | 16.058432 | 3.980859 | 2.431433 | 6.01141 | 1.695957 | 6.609061 | 1.753701 | 0.411765 | 24 | 0 | 7 | 0 | 0 | 0 | 1 | 2 | 3 | 7 | 0 | 7 | 6 | 0 | 0 | 0 | 3 | 2.80196 | 88.764 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 1 | 0 | 0 | 0 | 1 | 0 |
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C
|
1,497 | 13.196332 | 13.196332 | 0.048306 | 0.048306 | 0.35142 | 376.504 | 348.28 | 376.226312 | 146 | 0 | 0.139203 | -0.383682 | 0.383682 | 0.139203 | 0.75 | 1.107143 | 1.428571 | 16.139357 | 9.834832 | 2.290784 | -2.193023 | 2.294085 | -2.249358 | 5.949892 | -0.126158 | 2.848333 | 1.684279 | 783.675991 | 20.095647 | 16.079092 | 16.079092 | 13.435561 | 9.841659 | 9.841659 | 7.710118 | 7.710118 | 5.653993 | 5.653993 | 4.014443 | 4.014443 | -2.95 | 2,067,661.853825 | 19.80174 | 8.825669 | 4.854017 | 165.709035 | 11.467335 | 17.454485 | 0 | 0 | 0 | 0 | 15.613104 | 0 | 0 | 0 | 61.37258 | 36.810189 | 22.962715 | 0 | 4.794537 | 17.454485 | 10.818567 | 0 | 23.303147 | 38.52493 | 0 | 70.784743 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 17.454485 | 17.63618 | 22.654379 | 47.937092 | 48.530937 | 0 | 0 | 0 | 116.81 | 0 | 4.794537 | 0 | 23.507052 | 16.910148 | 49.651833 | 0 | 0 | 48.530937 | 0 | 22.285902 | 0 | 0 | 13.196332 | 14.988985 | 14.699512 | 0.587062 | 15.322611 | 5.53883 | 0 | 0 | 0.347826 | 28 | 6 | 5 | 1 | 0 | 1 | 2 | 0 | 2 | 3 | 4 | 5 | 6 | 1 | 0 | 1 | 3 | 3.41544 | 112.7792 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N
|
1,498 | 13.824372 | 13.824372 | 0.00634 | -0.886825 | 0.302249 | 553.667 | 518.387 | 553.280138 | 212 | 0 | 0.347755 | -0.369395 | 0.369395 | 0.347755 | 1 | 1.634146 | 2.219512 | 16.181056 | 9.840028 | 2.329156 | -2.301478 | 2.323786 | -2.454678 | 5.822171 | -0.124265 | 3.526995 | 1.243803 | 1,632.197453 | 28.509496 | 23.071195 | 23.071195 | 19.88505 | 14.188156 | 14.188156 | 11.190699 | 11.190699 | 8.409916 | 8.409916 | 6.276043 | 6.276043 | -4.6 | 3,045,005,460.05673 | 26.613821 | 11.111774 | 5.290159 | 237.060562 | 16.034435 | 0 | 11.99018 | 5.90718 | 0 | 11.379487 | 4.794537 | 28.503758 | 0 | 0 | 66.236775 | 49.809947 | 30.116337 | 12.7416 | 4.794537 | 11.855519 | 0 | 29.215451 | 0 | 69.61603 | 5.733667 | 116.299031 | 0 | 0 | 22.429943 | 5.948339 | 0 | 0 | 35.847683 | 17.88405 | 0 | 67.305508 | 88.098713 | 0 | 0 | 0 | 132.73 | 17.421328 | 14.383612 | 0 | 30.956439 | 11.866245 | 48.077222 | 13.930706 | 12.272864 | 67.587408 | 15.284746 | 5.733667 | 4.017771 | 0 | 48.274833 | 3.157281 | 8.772818 | 0.272676 | 18.852942 | 6.990066 | 2.32828 | 0 | 0.354839 | 41 | 4 | 10 | 1 | 1 | 2 | 2 | 2 | 4 | 8 | 3 | 10 | 7 | 1 | 0 | 1 | 6 | 3.2925 | 156.6128 | 0 | 0 | 0 | 1 | 0 | 5 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 |
CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5CCC(CC5)C6=CN=C(N6)N
|
1,499 | 13.723844 | 13.723844 | 0.128937 | -0.888279 | 0.235885 | 528.657 | 492.369 | 528.284889 | 204 | 0 | 0.347755 | -0.387429 | 0.387429 | 0.347755 | 0.974359 | 1.564103 | 2.128205 | 16.180993 | 9.812355 | 2.31659 | -2.284924 | 2.286562 | -2.430708 | 5.820384 | -0.123548 | 3.189912 | 1.393554 | 1,436.830567 | 27.517933 | 22.253737 | 22.253737 | 18.829408 | 13.640802 | 13.640802 | 10.827925 | 10.827925 | 8.132946 | 8.132946 | 5.90881 | 5.90881 | -4.14 | 743,658,842.391062 | 26.46645 | 11.308587 | 5.526688 | 226.989895 | 11.050456 | 0 | 6.041841 | 5.90718 | 0 | 11.379487 | 10.203821 | 23.51978 | 0 | 0 | 66.236775 | 55.727853 | 24.925325 | 12.380376 | 4.794537 | 11.7428 | 5.409284 | 19.247494 | 17.56948 | 57.656283 | 6.544756 | 104.408259 | 0 | 0 | 22.429943 | 0 | 0 | 0 | 32.218261 | 17.88405 | 17.245096 | 55.693674 | 81.90187 | 0 | 0 | 0 | 127.9 | 17.421328 | 14.383612 | 0 | 36.668124 | 12.462662 | 42.383294 | 13.930706 | 6.07602 | 67.587408 | 5.316789 | 11.142951 | 3.970051 | 0 | 40.645081 | 10.688731 | 7.637619 | 0.180686 | 18.80301 | 5.268114 | 2.806708 | 0 | 0.4 | 39 | 4 | 9 | 1 | 1 | 2 | 2 | 1 | 3 | 7 | 3 | 9 | 8 | 1 | 0 | 1 | 5 | 3.00317 | 150.8448 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5CCC(CC5)C(=N)N
|
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