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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,900 | 12.301621 | 12.301621 | 0.360643 | -0.397249 | 0.71947 | 330.775 | 315.655 | 330.088353 | 118 | 0 | 0.331704 | -0.321743 | 0.331704 | 0.321743 | 1.043478 | 1.782609 | 2.478261 | 35.495692 | 10.184855 | 2.14927 | -2.025333 | 2.148546 | -2.369829 | 6.302543 | 0.705415 | 2.858408 | 2.186988 | 1,056.353089 | 16.72325 | 12.947417 | 13.703346 | 10.896755 | 6.959777 | 7.337741 | 5.295332 | 5.731768 | 3.783621 | 4.018718 | 2.465373 | 2.664101 | -2.6 | 178,316.061992 | 15.301626 | 5.550352 | 2.507318 | 136.429599 | 4.5671 | 5.824404 | 11.163878 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 29.809694 | 23.772206 | 26.165649 | 0 | 0 | 34.916858 | 0 | 18.685277 | 21.143016 | 0 | 0 | 61.514042 | 0 | 0 | 11.24901 | 0 | 0 | 11.60094 | 18.685277 | 21.143016 | 0 | 11.387856 | 33.854543 | 5.022633 | 23.315918 | 0 | 61.82 | 5.689743 | 9.589074 | 0 | 5.559267 | 22.010916 | 10.130551 | 11.614772 | 30.804831 | 24.275121 | 4.983979 | 11.60094 | 4.125088 | 5.96164 | 28.691201 | 0.646683 | 0.920844 | 0.581737 | 7.401908 | 3.644102 | 0 | 4.804575 | 0.1875 | 23 | 0 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 6 | 0 | 7 | 2 | 0 | 0 | 0 | 3 | 1.7945 | 91.576 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl
|
1,901 | 11.670053 | 11.670053 | 0.157641 | -4.502815 | 0.531982 | 470.811 | 456.699 | 470.009642 | 158 | 0 | 0.267922 | -0.756111 | 0.756111 | 0.267922 | 1.333333 | 2.1 | 2.866667 | 35.495693 | 10.127399 | 2.506471 | -2.342073 | 2.500273 | -2.405707 | 7.988129 | -0.245463 | 3.212438 | 1.581571 | 1,162.983168 | 21.043241 | 14.991345 | 17.458198 | 14.3213 | 8.716036 | 11.371091 | 6.62018 | 9.460737 | 4.707378 | 6.90471 | 3.357081 | 5.340653 | -1.76 | 8,826,223.734934 | 20.159921 | 7.430799 | 3.486811 | 178.306267 | 29.517964 | 24.639219 | 28.366078 | 0 | 7.822697 | 0 | 9.132148 | 14.951936 | 0 | 0 | 23.362825 | 24.265468 | 9.918117 | 6.606882 | 28.349345 | 48.167263 | 0 | 19.519035 | 0 | 34.59172 | 12.340549 | 35.615422 | 0 | 0 | 10.627079 | 5.817863 | 0 | 31.185522 | 49.544344 | 18.349406 | 0 | 6.227901 | 40.644708 | 5.022633 | 11.163878 | 0 | 157.67 | 32.362497 | 14.564987 | 0 | 12.424745 | 21.342948 | 4.895483 | 18.089205 | 16.699834 | 12.132734 | 14.951936 | 31.118965 | 28.734363 | 7.224059 | 25.197803 | 11.82297 | 6.609674 | 0.157641 | 7.082469 | -2.98134 | -0.26149 | -4.502815 | 0.3125 | 30 | 3 | 11 | 0 | 2 | 2 | 1 | 2 | 3 | 12 | 2 | 14 | 3 | 0 | 2 | 2 | 5 | 1.3552 | 103.6587 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-]
|
1,902 | 11.781164 | 11.781164 | 0.167641 | -4.252815 | 0.479918 | 471.819 | 456.699 | 471.016919 | 158 | 0 | 0.472236 | -0.385537 | 0.472236 | 0.385537 | 1.3 | 2.066667 | 2.833333 | 35.495693 | 10.127399 | 2.527967 | -2.274658 | 2.526774 | -2.387311 | 7.988129 | -0.068423 | 3.212438 | 1.581571 | 1,162.983168 | 21.043241 | 15.030311 | 17.497163 | 14.3213 | 8.733462 | 11.423368 | 6.641522 | 9.524764 | 4.716516 | 6.932123 | 3.364728 | 5.363594 | -1.76 | 8,826,223.734934 | 20.159921 | 7.430799 | 3.486811 | 178.306267 | 20.470469 | 24.639219 | 28.366078 | 0 | 0 | 7.822697 | 13.614594 | 19.516984 | 0 | 0 | 23.362825 | 24.265468 | 9.918117 | 6.606882 | 28.349345 | 48.167263 | 0 | 19.519035 | 0 | 34.59172 | 12.340549 | 35.615422 | 0 | 0 | 5.733667 | 5.817863 | 0 | 31.185522 | 54.437755 | 18.349406 | 0 | 6.227901 | 40.644708 | 5.022633 | 11.163878 | 0 | 154.84 | 32.362497 | 14.564987 | 0 | 12.424745 | 21.342948 | 4.895483 | 18.089205 | 16.699834 | 12.132734 | 14.951936 | 31.118965 | 29.115882 | 7.241507 | 23.180086 | 11.87229 | 6.645909 | 0.167641 | 7.112887 | -2.801062 | -0.19899 | -4.252815 | 0.3125 | 30 | 4 | 11 | 0 | 2 | 2 | 1 | 2 | 3 | 11 | 3 | 14 | 3 | 0 | 2 | 2 | 5 | 1.9872 | 105.8775 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O
|
1,903 | 11.670053 | 11.670053 | 0 | -4.502815 | 0.318195 | 493.801 | 479.689 | 492.998863 | 158 | 0 | 1 | -0.756111 | 1 | 0.756111 | 1.322581 | 2.064516 | 2.806452 | null | null | null | null | null | null | null | null | 3.212438 | 0.000002 | 1,169.356535 | 21.043241 | 15.991345 | 20.458198 | 14.3213 | 8.716036 | 11.371091 | 6.62018 | 9.460737 | 4.707378 | 6.90471 | 3.357081 | 5.340653 | -0.76 | 8,826,223.734934 | 23.399926 | 8.881545 | 4.397669 | 206.719666 | 29.517964 | 24.639219 | 28.366078 | 0 | 7.822697 | 29.557286 | 9.132148 | 14.951936 | 0 | 0 | 23.362825 | 24.265468 | 9.918117 | 6.606882 | 57.906631 | 48.167263 | 0 | 19.519035 | 0 | 34.59172 | 12.340549 | 35.615422 | 0 | 0 | 40.184365 | 5.817863 | 0 | 31.185522 | 49.544344 | 18.349406 | 0 | 6.227901 | 40.644708 | 5.022633 | 11.163878 | 0 | 157.67 | 32.362497 | 14.564987 | 0 | 41.982031 | 21.342948 | 4.895483 | 18.089205 | 16.699834 | 12.132734 | 14.951936 | 31.118965 | 28.734363 | 7.224059 | 25.197803 | 11.82297 | 6.609674 | 0.157641 | 7.082469 | -2.98134 | -0.26149 | -4.502815 | 0.3125 | 31 | 3 | 11 | 0 | 2 | 2 | 1 | 2 | 3 | 12 | 2 | 15 | 3 | 0 | 2 | 2 | 5 | -1.6408 | 103.6587 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]
|
1,904 | 11.756632 | 11.756632 | 0.180891 | -4.231359 | 0.273485 | 443.401 | 417.193 | 443.168218 | 166 | 0 | 0.472236 | -0.385537 | 0.472236 | 0.385537 | 1.3 | 2.1 | 2.9 | 31.204697 | 10.126314 | 2.527769 | -2.274703 | 2.524582 | -2.387586 | 7.470223 | -0.06593 | 3.222504 | 1.590931 | 942.189684 | 21.302754 | 16.254688 | 17.149115 | 14.409815 | 9.826666 | 11.322111 | 7.256238 | 8.662367 | 5.140116 | 6.125322 | 3.664117 | 4.628373 | -1.86 | 7,324,523.657377 | 21.375022 | 8.710956 | 4.144069 | 171.902202 | 31.520926 | 24.639219 | 23.209642 | 5.948339 | 0 | 7.822697 | 13.614594 | 19.516984 | 0 | 0 | 12.841643 | 19.3864 | 6.544756 | 6.606882 | 28.349345 | 30.752777 | 0 | 19.519035 | 5.733667 | 50.223087 | 30.746851 | 6.32732 | 0 | 0 | 16.784124 | 11.766202 | 0 | 7.822697 | 67.527268 | 18.349406 | 0 | 31.911188 | 6.32732 | 0 | 11.163878 | 0 | 192.89 | 32.362497 | 14.564987 | 0 | 12.424745 | 30.20173 | 25.683286 | 6.32732 | 4.5671 | 0 | 20.268724 | 25.251692 | 29.068522 | 0 | 22.284023 | 14.0412 | 12.191351 | 0.584179 | 0 | 1.247618 | 1.120022 | -4.231359 | 0.6875 | 30 | 7 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 12 | 5 | 14 | 8 | 0 | 2 | 2 | 4 | 0.1136 | 106.3146 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O
|
1,905 | 10.974814 | 10.974814 | 0.128855 | -4.77538 | 0.158711 | 461.416 | 433.192 | 461.178783 | 174 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.193548 | 1.935484 | 2.645161 | 31.204463 | 10.12718 | 2.457065 | -2.194599 | 2.393996 | -2.334254 | 7.458309 | -0.049405 | 3.209919 | 1.819507 | 923.097637 | 22.595647 | 16.740867 | 17.635294 | 14.725364 | 9.866588 | 11.396885 | 7.198827 | 8.438179 | 4.918018 | 5.403438 | 3.365773 | 3.706889 | -1.9 | 7,557,135.864573 | 23.756631 | 10.145929 | 5.670679 | 177.382955 | 41.520865 | 24.639219 | 23.209642 | 5.948339 | 0 | 7.822697 | 9.090847 | 19.516984 | 0 | 0 | 12.841643 | 19.3864 | 6.544756 | 6.606882 | 33.825536 | 30.752777 | 0 | 19.519035 | 5.733667 | 50.223087 | 30.746851 | 6.32732 | 0 | 0 | 16.784124 | 11.766202 | 0 | 7.822697 | 77.527207 | 13.825658 | 0 | 31.911188 | 6.32732 | 0 | 11.163878 | 0 | 224.12 | 38.969379 | 14.778103 | 0 | 16.981741 | 19.037852 | 25.683286 | 10.89442 | 0 | 0 | 24.792471 | 25.991021 | 22.51291 | 0 | 30.295841 | 24.030405 | 11.958625 | 0.428699 | 0 | -0.240095 | 0.59455 | -4.77538 | 0.6875 | 31 | 9 | 14 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 7 | 15 | 11 | 0 | 1 | 1 | 3 | -0.932 | 109.6672 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 4 | 0 |
C1=NC(=C2C(=N1)N(C(=N2)NCCCCCCN)C3C(C(C(O3)COP(=O)(O)O)O)O)N
|
1,906 | 12.097542 | 12.097542 | 0.169867 | -4.280454 | 0.627846 | 336.329 | 324.233 | 336.05284 | 120 | 0 | 0.331704 | -0.332075 | 0.332075 | 0.331704 | 1.086957 | 1.695652 | 2.26087 | 32.239784 | 10.195705 | 2.14975 | -2.003438 | 2.197518 | -2.364669 | 7.854215 | 0.482954 | 2.954154 | 2.22449 | 1,136.052094 | 16.938793 | 12.139497 | 12.955993 | 10.697396 | 6.435715 | 7.875778 | 4.989221 | 6.410759 | 3.520394 | 4.388278 | 2.247533 | 2.727554 | -2.72 | 156,452.017095 | 15.186288 | 4.894686 | 2.370572 | 129.139774 | 4.983979 | 11.341105 | 5.647177 | 0 | 15.677394 | 5.689743 | 18.481486 | 9.778516 | 8.417797 | 0 | 0 | 24.265468 | 19.658795 | 4.895483 | 12.970547 | 21.282005 | 0 | 19.102156 | 14.095344 | 4.895483 | 0 | 45.103553 | 0 | 11.387856 | 11.24901 | 0 | 0 | 0 | 32.072703 | 24.213471 | 0 | 0 | 38.750026 | 0 | 22.551734 | 0 | 127.05 | 21.367137 | 18.006871 | 0 | 16.059361 | 11.387856 | 4.5671 | 42.927912 | 0 | 0 | 9.967957 | 4.55275 | 33.240283 | 0 | 30.780237 | 0 | -0.1276 | 0.305729 | 5.302358 | 0 | 0 | -1.417674 | 0.153846 | 23 | 2 | 9 | 0 | 0 | 0 | 1 | 2 | 3 | 7 | 2 | 10 | 2 | 0 | 0 | 0 | 3 | -0.126 | 81.8263 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
1,907 | 12.957799 | 12.957799 | 0.012764 | -5.435532 | 0.172707 | 556.318 | 534.142 | 556.072008 | 200 | 0 | 0.483399 | -0.38742 | 0.483399 | 0.38742 | 1.055556 | 1.694444 | 2.361111 | 31.270371 | 10.126135 | 2.489936 | -2.227617 | 2.6126 | -2.366667 | 7.607898 | -0.05372 | 3.367142 | 1.566817 | 1,241.982576 | 25.990835 | 17.912017 | 19.700872 | 16.866611 | 10.308484 | 13.299375 | 8.112407 | 11.157583 | 5.737593 | 8.319095 | 4.046816 | 6.199613 | -1.83 | 94,795,055.973103 | 25.804271 | 9.174251 | 4.629116 | 200.145174 | 50.737115 | 42.951118 | 29.437543 | 5.948339 | 0 | 15.645394 | 13.614594 | 24.082032 | 4.310631 | 0 | 0 | 0 | 0 | 13.213764 | 62.174881 | 38.575474 | 0 | 19.519035 | 0 | 49.079601 | 24.26422 | 6.32732 | 0 | 0 | 11.050456 | 11.766202 | 0 | 15.645394 | 105.797431 | 31.961948 | 0 | 6.227901 | 6.32732 | 0 | 11.163878 | 0 | 283.32 | 77.938759 | 29.556206 | 0 | 22.93008 | 0 | 10.89442 | 0 | 0 | 0 | 24.579356 | 34.041711 | 50.762523 | 0 | 30.611421 | 44.586355 | 6.152106 | -0.19527 | 0 | -10.811481 | -1.645409 | -10.5158 | 0.666667 | 36 | 9 | 19 | 0 | 3 | 3 | 0 | 2 | 2 | 17 | 8 | 21 | 2 | 0 | 2 | 2 | 5 | -2.8495 | 112.5959 | 0 | 4 | 4 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)NC3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N)O)O
|
1,908 | 13.004988 | 13.004988 | 0.055307 | -5.475283 | 0.120946 | 582.316 | 562.156 | 582.062506 | 208 | 0 | 0.483399 | -0.434585 | 0.483399 | 0.434585 | 1.105263 | 1.763158 | 2.421053 | 31.270371 | 10.1261 | 2.487209 | -2.247276 | 2.613366 | -2.345289 | 7.607901 | -0.05358 | 3.43252 | 1.597869 | 1,349.982537 | 27.405048 | 18.676308 | 20.465162 | 17.904616 | 10.636547 | 13.627437 | 8.219342 | 11.264519 | 5.786333 | 8.367835 | 4.074206 | 6.227002 | -2.41 | 261,212,734.0997 | 27.168028 | 9.962324 | 4.985867 | 210.285533 | 49.987426 | 42.140499 | 11.875078 | 0 | 11.341191 | 20.730369 | 13.614594 | 19.098054 | 4.310631 | 0 | 0 | 5.817863 | 11.753111 | 19.441665 | 62.174881 | 38.575474 | 5.392851 | 19.519035 | 0 | 49.079601 | 18.639555 | 16.729084 | 0 | 0 | 5.425791 | 11.766202 | 0 | 15.645394 | 105.797431 | 31.961948 | 5.392851 | 6.227901 | 6.32732 | 0 | 21.565642 | 0 | 299.55 | 77.938759 | 39.343029 | 0 | 22.93008 | 0 | 10.89442 | 0 | 0 | 0 | 35.090122 | 23.914072 | 50.708425 | 0 | 30.591186 | 58.06375 | 2.043162 | -0.449724 | 0 | -11.651633 | -1.74861 | -10.612111 | 0.666667 | 38 | 7 | 21 | 0 | 3 | 3 | 0 | 2 | 2 | 17 | 7 | 23 | 3 | 0 | 2 | 2 | 5 | -1.65842 | 116.2865 | 0 | 4 | 4 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)[N-]C3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N[N+]#N)O)O
|
1,909 | 13.012801 | 13.012801 | 0.000249 | -5.46911 | 0.107432 | 583.324 | 562.156 | 583.069782 | 208 | 0 | 0.483399 | -0.38742 | 0.483399 | 0.38742 | 1.105263 | 1.763158 | 2.421053 | 31.270371 | 10.1261 | 2.49387 | -2.227365 | 2.612737 | -2.366664 | 7.607901 | -0.053754 | 3.43252 | 1.597869 | 1,349.982537 | 27.405048 | 18.729094 | 20.517949 | 17.904616 | 10.693416 | 13.684306 | 8.289618 | 11.334794 | 5.860311 | 8.441813 | 4.143724 | 6.29652 | -2.41 | 261,212,734.0997 | 27.168028 | 9.962324 | 4.985867 | 210.285533 | 45.003447 | 42.951118 | 29.437543 | 0 | 11.341191 | 20.730369 | 13.614594 | 24.082032 | 4.310631 | 0 | 0 | 0 | 5.425791 | 13.213764 | 62.174881 | 38.575474 | 5.392851 | 19.519035 | 0 | 49.079601 | 23.956344 | 11.412295 | 0 | 0 | 10.74258 | 11.766202 | 0 | 15.645394 | 105.797431 | 31.961948 | 5.392851 | 6.227901 | 6.32732 | 0 | 16.248853 | 0 | 297.48 | 77.938759 | 39.343029 | 0 | 22.93008 | 0 | 10.89442 | 0 | 0 | 0 | 35.090122 | 23.914072 | 50.836511 | 0 | 30.707991 | 56.71659 | 2.143857 | -0.304724 | 0 | -11.33761 | -1.722437 | -10.595734 | 0.666667 | 38 | 8 | 21 | 0 | 3 | 3 | 0 | 2 | 2 | 18 | 8 | 23 | 3 | 0 | 2 | 2 | 5 | -2.25172 | 116.8902 | 0 | 4 | 4 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)NC3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N[N+]#N)O)O
|
1,910 | 11.407017 | 11.407017 | 0.16944 | -4.437336 | 0.458075 | 407.097 | 397.017 | 405.955755 | 124 | 0 | 0.267922 | -0.756111 | 0.756111 | 0.267922 | 1.521739 | 2.304348 | 3.086957 | 79.918731 | 10.127476 | 2.504491 | -2.34204 | 2.495991 | -2.405567 | 9.10192 | -0.245456 | 2.969295 | 1.762874 | 831.419597 | 16.353007 | 11.273696 | 13.75412 | 10.871811 | 6.486421 | 8.740012 | 5.050654 | 7.123378 | 3.673921 | 5.200242 | 2.666591 | 4.162635 | -1.14 | 223,825.492495 | 15.391343 | 5.178431 | 2.377912 | 136.690344 | 29.517964 | 24.639219 | 27.943314 | 0 | 7.822697 | 0 | 9.132148 | 14.951936 | 0 | 0 | 0 | 15.929944 | 0 | 6.606882 | 28.349345 | 40.734382 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 11.060993 | 0 | 0 | 10.627079 | 5.817863 | 0 | 23.752641 | 49.544344 | 18.349406 | 0 | 6.227901 | 11.060993 | 0 | 11.163878 | 0 | 157.67 | 32.362497 | 14.564987 | 0 | 12.424745 | 15.89755 | 0 | 10.89442 | 0 | 0 | 35.405627 | 14.994278 | 28.236096 | 3.251869 | 23.52452 | 10.431712 | 6.412315 | 0.16944 | 0 | -2.797322 | -0.235738 | -4.437336 | 0.5 | 23 | 3 | 11 | 0 | 2 | 2 | 0 | 2 | 2 | 11 | 2 | 13 | 1 | 0 | 2 | 2 | 4 | -0.6869 | 75.7837 | 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 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)[O-]
|
1,911 | 11.518128 | 11.518128 | 0.173238 | -4.187336 | 0.431952 | 408.105 | 397.017 | 406.963032 | 124 | 0 | 0.472236 | -0.385537 | 0.472236 | 0.385537 | 1.478261 | 2.26087 | 3.043478 | 79.918731 | 10.127476 | 2.526343 | -2.274539 | 2.523921 | -2.387116 | 9.10192 | -0.066948 | 2.969295 | 1.762874 | 831.419597 | 16.353007 | 11.312661 | 13.793085 | 10.871811 | 6.503846 | 8.79229 | 5.071996 | 7.187405 | 3.683059 | 5.227655 | 2.674238 | 4.185576 | -1.14 | 223,825.492495 | 15.391343 | 5.178431 | 2.377912 | 136.690344 | 20.470469 | 24.639219 | 27.943314 | 0 | 0 | 7.822697 | 13.614594 | 19.516984 | 0 | 0 | 0 | 15.929944 | 0 | 6.606882 | 28.349345 | 40.734382 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 11.060993 | 0 | 0 | 5.733667 | 5.817863 | 0 | 23.752641 | 54.437755 | 18.349406 | 0 | 6.227901 | 11.060993 | 0 | 11.163878 | 0 | 154.84 | 32.362497 | 14.564987 | 0 | 12.424745 | 15.89755 | 0 | 10.89442 | 0 | 0 | 30.881879 | 19.518025 | 28.63324 | 3.264214 | 21.548239 | 10.459489 | 6.44855 | 0.17944 | 0 | -2.617045 | -0.173238 | -4.187336 | 0.5 | 23 | 4 | 11 | 0 | 2 | 2 | 0 | 2 | 2 | 10 | 3 | 13 | 1 | 0 | 2 | 2 | 4 | -0.0549 | 78.0025 | 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 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O
|
1,912 | 11.50563 | 11.50563 | 0.256881 | -5.289977 | 0.204058 | 506.099 | 491.987 | 504.939927 | 156 | 0 | 0.480704 | -0.387419 | 0.480704 | 0.387419 | 1.214286 | 1.928571 | 2.571429 | 79.919176 | 10.128387 | 2.455725 | -2.172876 | 2.573167 | -2.332329 | 9.096955 | -0.050289 | 3.131286 | 1.762436 | 953.819027 | 20.68987 | 13.509764 | 16.884615 | 13.021787 | 7.322001 | 11.140741 | 5.523651 | 8.749812 | 3.67113 | 6.198415 | 2.52961 | 4.418935 | -1.03 | 1,392,338.954647 | 21.67344 | 8.006879 | 4.579773 | 164.048601 | 33.973021 | 24.639219 | 23.209642 | 0 | 0 | 15.645394 | 9.090847 | 24.082032 | 4.310631 | 0 | 0 | 0 | 16.14721 | 12.934202 | 47.594628 | 48.774345 | 0 | 19.519035 | 0 | 24.5398 | 10.94975 | 12.65464 | 0 | 0 | 4.342868 | 5.817863 | 0 | 31.792604 | 69.331106 | 22.701338 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 218.61 | 46.792077 | 24.236563 | 0 | 5.647177 | 11.334563 | 0 | 17.22174 | 0 | 0 | 44.276392 | 14.523686 | 39.63572 | 3.017824 | 38.515044 | 20.388676 | 0.589536 | 0.340253 | 0 | -3.063903 | -0.807218 | -10.421487 | 0.5 | 28 | 6 | 15 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 6 | 18 | 7 | 0 | 1 | 1 | 3 | -0.6064 | 92.7027 | 0 | 2 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 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 | 1 | 0 | 0 | 1 | 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 |
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NBr
|
1,913 | 11.871937 | 11.871937 | 0.007643 | -4.237353 | 0.336393 | 424.104 | 413.016 | 422.957946 | 130 | 0 | 0.472236 | -0.385537 | 0.472236 | 0.385537 | 1.458333 | 2.208333 | 2.958333 | 79.918731 | 10.127529 | 2.526333 | -2.274569 | 2.523273 | -2.387241 | 9.10192 | -0.066945 | 2.961322 | 1.800735 | 930.193145 | 17.22325 | 11.696346 | 14.176769 | 11.265657 | 6.691573 | 8.980016 | 5.265283 | 7.380692 | 3.75986 | 5.304456 | 2.766858 | 4.287556 | -1.34 | 312,019.674505 | 16.145946 | 5.326974 | 2.401862 | 140.851866 | 25.454448 | 23.959076 | 16.478274 | 5.948339 | 0 | 13.381964 | 18.409131 | 9.549027 | 4.983979 | 0 | 0 | 15.929944 | 0 | 6.606882 | 28.349345 | 40.864858 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 15.087477 | 0 | 0 | 11.292934 | 5.948339 | 0 | 23.752641 | 54.437755 | 18.349406 | 0 | 6.227901 | 9.52821 | 0 | 11.163878 | 0 | 174.81 | 37.921764 | 19.359524 | 0 | 28.452772 | 0 | 0 | 4.5671 | 0 | 0 | 35.405627 | 14.994278 | 28.285865 | 3.18463 | 31.530122 | 10.464556 | 5.067992 | -0.1338 | 0 | -4.214063 | -0.225727 | -4.237353 | 0.5 | 24 | 5 | 12 | 0 | 2 | 2 | 0 | 2 | 2 | 10 | 4 | 14 | 1 | 0 | 2 | 2 | 4 | -0.7616 | 80.8282 | 0 | 1 | 1 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 |
C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O
|
1,914 | 11.835946 | 11.835946 | 0.079682 | -4.77943 | 0.229903 | 442.119 | 429.015 | 440.968511 | 138 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.36 | 2.04 | 2.68 | 79.918731 | 10.128409 | 2.454648 | -2.17647 | 2.389517 | -2.333222 | 9.10192 | -0.051349 | 2.949389 | 1.968729 | 910.578228 | 18.516143 | 12.182525 | 14.662948 | 11.581206 | 6.731495 | 9.05479 | 5.207872 | 7.156504 | 3.537762 | 4.582573 | 2.468514 | 3.366072 | -1.38 | 321,857.934284 | 18.412249 | 6.408024 | 3.473507 | 146.332619 | 35.454387 | 23.959076 | 16.478274 | 5.948339 | 0 | 13.381964 | 13.885384 | 9.549027 | 4.983979 | 0 | 0 | 15.929944 | 0 | 6.606882 | 33.825536 | 40.864858 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 15.087477 | 0 | 0 | 11.292934 | 5.948339 | 0 | 23.752641 | 64.437694 | 13.825658 | 0 | 6.227901 | 9.52821 | 0 | 11.163878 | 0 | 206.04 | 44.528646 | 19.57264 | 0 | 21.84589 | 0 | 0 | 4.5671 | 0 | 0 | 35.405627 | 20.257354 | 21.817122 | 3.112326 | 39.369189 | 20.248397 | 4.794313 | -0.193918 | 0 | -5.48255 | -0.663227 | -4.77943 | 0.5 | 25 | 7 | 13 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 6 | 15 | 4 | 0 | 1 | 1 | 3 | -1.8072 | 84.1808 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 |
C(C1C(C(C(O1)N2C3=C(C(=O)N=C(N3)N)N=C2Br)O)O)OP(=O)(O)O
|
1,915 | 12.007893 | 12.007893 | 0.301068 | -0.336137 | 0.80361 | 248.286 | 232.158 | 248.127326 | 96 | 0 | 0.331703 | -0.335868 | 0.335868 | 0.331703 | 1.166667 | 1.833333 | 2.5 | 16.161219 | 10.095642 | 2.21989 | -2.019257 | 2.321856 | -2.364672 | 5.693737 | 0.678436 | 3.009522 | 2.288637 | 715.978242 | 12.861443 | 10.563915 | 10.563915 | 8.592224 | 6.249488 | 6.249488 | 5.007792 | 5.007792 | 3.854968 | 3.854968 | 2.736499 | 2.736499 | -1.85 | 22,649.66255 | 11.252384 | 3.827972 | 1.445001 | 103.272923 | 4.983979 | 11.341105 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 12.841643 | 12.841643 | 20.01325 | 0 | 0 | 11.163878 | 0 | 19.102156 | 14.095344 | 31.601193 | 0 | 26.662489 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.102156 | 14.095344 | 0 | 37.425597 | 9.589074 | 0 | 11.163878 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 17.081784 | 23.233147 | 24.456415 | 7.047672 | 0 | 9.967957 | 0 | 2.532367 | 0 | 31.375429 | 0 | 0.257703 | 1.248156 | 0 | 4.624477 | 0 | 3.128535 | 0.583333 | 18 | 1 | 6 | 1 | 0 | 1 | 0 | 2 | 2 | 5 | 1 | 6 | 1 | 1 | 0 | 1 | 3 | 0.6179 | 67.7847 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 |
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3
|
1,916 | 12.608318 | 12.608318 | 0.02817 | -5.555772 | 0.040763 | 814.599 | 778.311 | 814.183684 | 298 | 0 | 0.480708 | -0.388448 | 0.480708 | 0.388448 | 1.018182 | 1.727273 | 2.436364 | 31.270374 | 10.074829 | 2.462026 | -2.264568 | 2.603119 | -2.42355 | 7.607564 | -0.079411 | 3.656649 | 1.087918 | 2,408.994873 | 40.145171 | 28.918141 | 30.706995 | 25.763366 | 16.039554 | 19.030444 | 12.652365 | 15.696183 | 8.581705 | 11.183329 | 5.919817 | 8.016496 | -4.33 | 693,841,765,530.0562 | 40.336367 | 15.307873 | 8.292129 | 307.328808 | 55.257 | 48.467819 | 29.211274 | 0 | 5.559267 | 21.335138 | 23.39311 | 33.860548 | 9.29461 | 0 | 0 | 24.619923 | 19.78273 | 37.119242 | 62.544545 | 49.347923 | 0 | 39.03807 | 0 | 56.320193 | 37.942685 | 51.18891 | 0 | 11.518332 | 21.882588 | 11.505249 | 0 | 15.645394 | 138.290437 | 33.769842 | 6.923737 | 11.791353 | 34.376449 | 0 | 33.715612 | 0 | 366.17 | 89.504624 | 54.038631 | 0 | 39.533475 | 5.687386 | 11.890772 | 15.461519 | 38.051725 | 4.983979 | 33.754271 | 14.994278 | 46.718966 | 0 | 68.762989 | 53.328674 | 5.925217 | -0.227128 | 3.294668 | -9.996107 | -1.009593 | -7.519908 | 0.464286 | 55 | 10 | 25 | 0 | 3 | 3 | 1 | 2 | 3 | 22 | 9 | 27 | 14 | 0 | 1 | 1 | 6 | -2.66638 | 186.4237 | 0 | 5 | 5 | 1 | 0 | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
|
1,917 | 9.73731 | 9.73731 | 0.211771 | 0.211771 | 0.648204 | 210.236 | 200.156 | 210.079313 | 78 | 0 | 0.141351 | -0.505666 | 0.505666 | 0.141351 | 1.3125 | 2.1875 | 3 | 16.255634 | 10.079916 | 2.154173 | -2.008811 | 2.357391 | -1.85958 | 6.009665 | 0.48037 | 2.691771 | 2.520914 | 654.386721 | 11.120956 | 8.565636 | 8.565636 | 7.808862 | 5.022444 | 5.022444 | 3.642861 | 3.642861 | 2.731704 | 2.731704 | 1.978521 | 1.978521 | -2.29 | 8,963.597149 | 8.973796 | 3.100247 | 1.05331 | 92.41251 | 10.090506 | 11.266213 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 18.71167 | 18.208754 | 17.146519 | 11.387856 | 5.106527 | 16.978945 | 0 | 9.967957 | 0 | 0 | 0 | 42.735176 | 0 | 17.006891 | 0 | 0 | 5.749512 | 0 | 15.074484 | 0 | 0 | 5.693928 | 37.041248 | 0 | 28.236325 | 0 | 48.91 | 0 | 5.106527 | 0 | 5.749512 | 5.516701 | 22.337532 | 0 | 12.142387 | 24.395945 | 16.546893 | 0 | 0 | 0 | 7.512313 | 10.702217 | 3.376713 | 0.211771 | 7.377934 | 3.579142 | 3.739911 | 0 | 0 | 16 | 2 | 3 | 0 | 2 | 2 | 1 | 0 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 3 | 3.0163 | 64.4715 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 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 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC1=C2C(=C3C=CC=C(C3=N2)O)C=CN1
|
1,918 | 11.732746 | 11.732746 | 0.021353 | -1.330239 | 0.334495 | 315.311 | 302.207 | 315.06374 | 114 | 0 | 0.30217 | -0.393567 | 0.393567 | 0.30217 | 1.380952 | 2.095238 | 2.714286 | 32.116931 | 10.128437 | 2.442406 | -2.176438 | 2.326141 | -2.328148 | 7.796641 | -0.054742 | 2.888586 | 2.170177 | 745.249021 | 15.309037 | 10.54085 | 11.435277 | 9.934759 | 6.028524 | 6.475738 | 4.635072 | 5.035072 | 3.335154 | 3.650624 | 2.335411 | 2.649218 | -1.66 | 68,629.918062 | 14.284541 | 4.960967 | 2.095512 | 122.162749 | 30.774091 | 23.959076 | 16.901038 | 5.948339 | 0 | 5.559267 | 9.361637 | 4.983979 | 4.983979 | 12.628789 | 0 | 0 | 0 | 6.606882 | 20.056445 | 29.741006 | 0 | 19.519035 | 0 | 29.696237 | 12.340549 | 10.353804 | 0 | 0 | 11.292934 | 5.948339 | 0 | 12.628789 | 59.757399 | 4.736863 | 0 | 6.227901 | 9.950974 | 0 | 11.163878 | 0 | 159.51 | 36.705949 | 15.007592 | 0 | 22.268654 | 0 | 0 | 4.5671 | 0 | 0 | 27.580725 | 15.577058 | 6.668186 | 4.131065 | 21.831732 | 29.024343 | 4.978867 | -0.130809 | 0 | -4.645722 | -0.468774 | 0 | 0.5 | 21 | 6 | 10 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 6 | 11 | 2 | 0 | 1 | 1 | 3 | -2.398 | 72.8225 | 0 | 3 | 3 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(O1)N2C3=C(C(=O)N=C(N3)N)N=C2S)O)O)O
|
1,919 | 12.191396 | 12.191396 | 0.165355 | -0.638703 | 0.818975 | 265.313 | 246.161 | 265.142641 | 104 | 0 | 0.238442 | -0.376776 | 0.376776 | 0.238442 | 1.421053 | 2.157895 | 2.789474 | 16.462674 | 9.974239 | 2.384483 | -2.277682 | 2.286089 | -2.436519 | 6.195763 | -0.120455 | 2.804841 | 2.378427 | 495.322924 | 13.991199 | 11.524949 | 11.524949 | 9.095754 | 6.531187 | 6.531187 | 4.744485 | 4.744485 | 3.281895 | 3.281895 | 2.183171 | 2.183171 | -1.69 | 23,656.028465 | 13.734989 | 5.522842 | 2.39929 | 111.700225 | 9.720841 | 24.043121 | 11.601108 | 5.90718 | 0 | 0 | 14.488984 | 4.983979 | 0 | 0 | 13.344559 | 13.344559 | 13.654554 | 0 | 14.325937 | 17.508287 | 0 | 9.967957 | 5.917906 | 33.296 | 18.554464 | 11.518332 | 0 | 0 | 4.89991 | 5.817863 | 0 | 0 | 35.312936 | 16.138282 | 5.917906 | 43.001987 | 0 | 0 | 0 | 0 | 75.29 | 5.917906 | 9.589074 | 0 | 11.690425 | 30.487834 | 12.841643 | 0 | 18.933444 | 0 | 16.891694 | 4.736863 | 5.002425 | 0 | 33.183378 | 0 | 0.42616 | 0.029692 | 0 | 1.87039 | 4.593154 | 1.561467 | 0.615385 | 19 | 1 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 4 | 1 | 6 | 5 | 0 | 0 | 0 | 2 | 1.5216 | 70.0562 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN1C(=O)C(C(=O)C2=C1N=C(N2)COC)C
|
1,920 | 12.024329 | 12.024329 | 0.336531 | -0.385545 | 0.693623 | 256.265 | 244.169 | 256.096026 | 96 | 0 | 0.331704 | -0.332075 | 0.332075 | 0.331704 | 1.052632 | 1.736842 | 2.421053 | 16.161217 | 10.198933 | 2.132805 | -2.00308 | 2.165193 | -2.364669 | 5.748206 | 0.708554 | 2.889787 | 2.398129 | 871.279988 | 13.56855 | 10.544889 | 10.544889 | 9.092224 | 5.805 | 5.805 | 4.355803 | 4.355803 | 3.142007 | 3.142007 | 2.058781 | 2.058781 | -2.63 | 34,677.449009 | 11.459828 | 3.943381 | 1.605335 | 107.511138 | 4.983979 | 11.341105 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 30.331835 | 0 | 19.658795 | 0 | 0 | 11.163878 | 0 | 19.102156 | 14.095344 | 0 | 0 | 51.16992 | 0 | 11.387856 | 11.24901 | 0 | 0 | 0 | 19.102156 | 14.095344 | 0 | 0 | 39.92091 | 0 | 22.551734 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 16.988282 | 10.130551 | 11.614772 | 7.047672 | 30.331835 | 9.967957 | 0 | 2.425556 | 0 | 31.169684 | 0 | 0.819445 | 0.577685 | 9.45916 | 0 | 0 | 3.048469 | 0.153846 | 19 | 1 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 1 | 6 | 1 | 0 | 0 | 0 | 3 | 0.6273 | 72.0117 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
|
1,921 | 9.308704 | 9.308704 | 0.238981 | 0.238981 | 0.614103 | 145.161 | 138.105 | 145.052764 | 54 | 0 | 0.141298 | -0.505667 | 0.505667 | 0.141298 | 1.090909 | 1.909091 | 2.727273 | 16.25559 | 10.18941 | 1.957253 | -1.961201 | 2.19907 | -1.758745 | 5.831318 | 0.48014 | 2.05595 | 2.913161 | 378.724446 | 7.681798 | 5.858529 | 5.858529 | 5.37701 | 3.404771 | 3.404771 | 2.35226 | 2.35226 | 1.611419 | 1.611419 | 1.088109 | 1.088109 | -1.57 | 505.763735 | 6.160248 | 2.234974 | 0.923217 | 64.126949 | 5.106527 | 11.266213 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 18.199101 | 12.132734 | 11.583068 | 0 | 5.106527 | 10.902925 | 0 | 4.983979 | 0 | 0 | 0 | 36.528679 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 10.090506 | 0 | 0 | 0 | 36.528679 | 0 | 10.902925 | 0 | 33.12 | 0 | 5.106527 | 0 | 5.749512 | 5.516701 | 5.386224 | 0 | 18.329578 | 18.199101 | 4.983979 | 0 | 0 | 0 | 4.030741 | 10.273981 | 0.662037 | 0.238981 | 9.125556 | 1.668704 | 0 | 0 | 0 | 11 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 2 | 1.9404 | 43.4078 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C(=C1)O)N=CC=C2
|
1,922 | 11.571338 | 11.571338 | 0.174637 | -4.19764 | 0.40282 | 375.303 | 361.191 | 375.040241 | 130 | 0 | 0.472236 | -0.385538 | 0.472236 | 0.385538 | 1.5 | 2.291667 | 3.041667 | 32.116869 | 10.125633 | 2.526341 | -2.274663 | 2.523013 | -2.387707 | 7.7891 | -0.066895 | 3.056606 | 1.782909 | 847.663734 | 17.060113 | 12.089017 | 13.877871 | 11.409815 | 6.984645 | 9.112546 | 5.377307 | 7.099664 | 3.940571 | 5.208619 | 2.89931 | 4.086637 | -1.27 | 392,630.268333 | 16.212102 | 5.628977 | 2.42131 | 140.342805 | 20.470469 | 30.463624 | 23.209642 | 0 | 0 | 7.822697 | 13.614594 | 19.516984 | 12.628789 | 0 | 0 | 0 | 5.752854 | 6.606882 | 28.349345 | 37.433227 | 0 | 19.519035 | 0 | 30.292654 | 12.340549 | 12.151725 | 0 | 0 | 5.733667 | 5.817863 | 0 | 20.451486 | 54.437755 | 24.102259 | 0 | 12.052306 | 6.32732 | 0 | 11.163878 | 0 | 154.84 | 32.362497 | 14.564987 | 0 | 18.177598 | 16.988282 | 0 | 10.89442 | 0 | 0 | 27.580725 | 19.518025 | 28.544203 | 4.227464 | 21.790463 | 10.550901 | 6.530951 | 0.870891 | 0 | -2.614818 | -0.174637 | -4.19764 | 0.545455 | 24 | 4 | 11 | 0 | 2 | 2 | 0 | 2 | 2 | 11 | 4 | 13 | 2 | 0 | 2 | 2 | 4 | -0.3876 | 82.9925 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2C(C(C(O2)N3C(=NC4=C(N=CN=C43)N)CS)O)OP(=O)(O1)O
|
1,923 | 11.896712 | 11.896712 | 0.036396 | -0.575075 | 0.677276 | 313.361 | 294.209 | 313.153875 | 120 | 0 | 0.302036 | -0.390318 | 0.390318 | 0.302036 | 1.304348 | 2.043478 | 2.73913 | 16.25146 | 9.868638 | 2.348678 | -2.355957 | 2.315891 | -2.478176 | 6.010956 | 0.346393 | 2.530541 | 1.91732 | 799.863049 | 16.449383 | 12.835311 | 12.835311 | 11.014987 | 7.424798 | 7.424798 | 5.81012 | 5.81012 | 4.105292 | 4.105292 | 2.7407 | 2.7407 | -2.67 | 169,809.413469 | 15.23434 | 5.846368 | 2.954157 | 132.852446 | 21.140962 | 5.817863 | 5.687386 | 5.948339 | 0 | 5.559267 | 4.794537 | 4.992405 | 4.983979 | 0 | 30.331835 | 25.328832 | 0 | 17.857492 | 5.106527 | 23.165273 | 0 | 9.967957 | 4.992405 | 25.304306 | 17.657338 | 46.249091 | 0 | 0 | 16.609723 | 17.453588 | 0 | 0 | 32.931977 | 6.420822 | 0 | 18.90801 | 40.118777 | 0 | 0 | 0 | 116.39 | 11.098192 | 9.901065 | 0 | 18.242608 | 17.950369 | 6.420822 | 5.563451 | 0 | 25.122838 | 32.409885 | 5.733667 | 0 | 0 | 22.677401 | 12.92671 | 6.370694 | 0.476453 | 10.068573 | 1.517456 | 1.712713 | 0 | 0.3125 | 23 | 5 | 7 | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 4 | 7 | 4 | 0 | 0 | 0 | 3 | 1.2339 | 90.2416 | 0 | 1 | 1 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C(=NC2=C(N1)NC(=NC2=O)N)CO)CCC3=CC=CC=C3
|
1,924 | 10.320927 | 10.320927 | 0.202901 | -0.757448 | 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 | 10.151547 | 1.937476 | -1.984547 | 2.01738 | -1.981086 | 5.660638 | -0.136604 | 2.517829 | 3.624159 | 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 | 89,181.50626 | 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 | 24.30408 | 25.151798 | 5.106527 | 0 | 0 | 10.320927 | 18.248802 | 0 | -0.757448 | 0 | 23.477925 | 2.209795 | 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=CCC(C=CC=CCCCC(=O)O)O
|
1,925 | 10.330024 | 10.330024 | 0.273763 | -0.7099 | 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 | 10.065969 | 1.992395 | -2.043182 | 2.091922 | -2.007624 | 5.660183 | -0.136654 | 2.446916 | 3.401676 | 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 | 33,104.332129 | 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 | 12.524788 | 0 | 44.945751 | 19.262465 | 0 | 18.22806 | 12.999757 | 5.106527 | 0 | 0 | 10.330024 | 18.272883 | 0 | -0.7099 | 0 | 18.406461 | 2.200532 | 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=CC=CC(CCCCCCCC(=O)O)O
|
1,926 | 10.35763 | 10.35763 | 0.250638 | -0.720712 | 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 | 10.065451 | 2.033761 | -2.075461 | 2.108017 | -2.061673 | 5.660184 | -0.266665 | 2.503135 | 3.588926 | 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 | 57,266.725697 | 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 | 44.945751 | 19.262465 | 0 | 18.22806 | 17.887328 | 10.363763 | 0 | 0 | 14.813816 | 17.386457 | 0 | -0.720712 | 0 | 18.327024 | 2.193415 | 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=CC=CC(CCCCCCCC(=O)O)OO
|
1,927 | 10.359667 | 10.359667 | 0.317858 | -0.674101 | 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 | 10.060064 | 2.35843 | -1.985711 | 2.301138 | -1.943865 | 5.660181 | -0.136653 | 3.196259 | 1.8254 | 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 | 73,127.201126 | 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 | 25.683286 | 44.945751 | 0 | 0 | 19.075777 | 9.84339 | 5.674901 | 0 | 10.359667 | 8.535517 | 0 | -0.674101 | 0 | 18.702716 | 2.234633 | 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 |
CCCCCC=CCC1C(O1)CCCCCCCC(=O)O
|
1,928 | 10.546297 | 10.546297 | 0.164234 | -0.164234 | 0.311999 | 281.484 | 246.204 | 281.271865 | 118 | 0 | 0.216913 | -0.36968 | 0.36968 | 0.216913 | 0.75 | 1.2 | 1.7 | 16.14602 | 10.07701 | 1.938481 | -1.989477 | 2.091822 | -2.088776 | 5.730684 | -0.117642 | 2.42555 | 3.066158 | 235.572721 | 14.891059 | 13.539794 | 13.539794 | 9.770056 | 8.703289 | 8.703289 | 5.800602 | 5.800602 | 3.684978 | 3.684978 | 2.369971 | 2.369971 | -0.79 | 22,676.463752 | 19.21 | 16.264915 | 17.21 | 125.755077 | 5.733667 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 70.44235 | 32.104108 | 6.420822 | 0 | 4.794537 | 5.90718 | 0 | 0 | 5.733667 | 96.81524 | 0 | 12.15204 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.90718 | 4.794537 | 0 | 96.81524 | 12.15204 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 5.90718 | 6.420822 | 12.841643 | 70.629038 | 0 | 0 | 19.075777 | 5.733667 | 0 | 0 | 10.546297 | 0 | 5.098641 | -0.164234 | 0 | 21.921594 | 2.264369 | 0 | 0.833333 | 20 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 15 | 0 | 0 | 0 | 0 | 5.5092 | 88.6464 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 |
CCCCCCCCC=CCCCCCCCC(=O)N
|
1,929 | 10.303924 | 10.303924 | 0.302313 | -0.688268 | 0.460367 | 276.42 | 248.196 | 276.20893 | 112 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.8 | 1.35 | 1.95 | 16.365132 | 10.096967 | 1.951797 | -1.966321 | 2.061595 | -1.928514 | 5.660187 | -0.136653 | 2.42555 | 3.261 | 349.085187 | 14.891059 | 12.840743 | 12.840743 | 9.770056 | 7.902605 | 7.902605 | 5.002496 | 5.002496 | 3.024526 | 3.024526 | 1.829303 | 1.829303 | -1.41 | 22,676.463752 | 18.59 | 15.64685 | 16.59 | 123.897474 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.840869 | 50.868714 | 19.262465 | 19.262465 | 6.420822 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 0 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 23.681737 | 83.973597 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 12.841643 | 44.945751 | 19.262465 | 0 | 0 | 30.605474 | 5.106527 | 0 | 0 | 10.303924 | 8.488038 | 0 | 11.802234 | 0 | 11.873001 | 2.19947 | 0 | 0.722222 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 10 | 0 | 0 | 0 | 0 | 4.7789 | 84.2658 | 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 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
CCCCCC#CCC#CCCCCCCCC(=O)O
|
1,930 | 5.731325 | 5.731325 | 0.035231 | 0.035231 | 0.776717 | 219.248 | 206.144 | 219.11201 | 84 | 0 | 0.167053 | -0.381731 | 0.381731 | 0.167053 | 1.3125 | 2.25 | 3.0625 | 16.50041 | 10.164278 | 2.187088 | -2.231558 | 2.257205 | -2.172703 | 5.806078 | -0.029769 | 2.753857 | 2.061879 | 502.87874 | 10.957819 | 8.834931 | 8.834931 | 7.860173 | 5.406722 | 5.406722 | 3.904185 | 3.904185 | 2.852979 | 2.852979 | 2.023894 | 2.023894 | -1.69 | 10,222.317502 | 9.529889 | 3.712014 | 1.419169 | 92.463459 | 10.47053 | 18.071922 | 11.46504 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 19.262465 | 6.606882 | 6.32732 | 4.736863 | 16.981741 | 0 | 19.519035 | 0 | 25.490366 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 26.125917 | 4.736863 | 0 | 25.490366 | 12.65464 | 0 | 11.163878 | 0 | 78.85 | 0 | 0 | 0 | 6.227901 | 11.334563 | 25.095702 | 12.748142 | 6.32732 | 4.5671 | 14.951936 | 10.47053 | 7.629074 | 0 | 12.348693 | 0 | 7.130467 | 0.416259 | 0 | 6.512307 | 0.796533 | 0 | 0.5 | 16 | 2 | 6 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 1 | 6 | 1 | 0 | 1 | 1 | 3 | 1.1076 | 58.5754 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCOC(C1)N2C=NC3=C(N=CN=C32)N
|
1,931 | 4.891393 | 4.891393 | 0.862389 | 0.862389 | 0.75362 | 288.394 | 268.234 | 288.162649 | 110 | 0 | 0.072579 | -0.380141 | 0.380141 | 0.072579 | 0.863636 | 1.636364 | 2.545455 | 14.886559 | 9.92357 | 2.172105 | -2.213868 | 2.329761 | -2.110245 | 5.931208 | 0.671717 | 2.592789 | 1.769271 | 793.416347 | 14.77781 | 12.6789 | 12.6789 | 10.915816 | 8.099461 | 8.099461 | 5.975459 | 5.975459 | 4.481392 | 4.481392 | 3.360799 | 3.360799 | -2.35 | 231,484.213963 | 13.322441 | 5.799904 | 2.454315 | 130.758551 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 48.530937 | 42.876557 | 23.312295 | 5.516701 | 0 | 16.590311 | 0 | 4.983979 | 0 | 32.228043 | 5.316789 | 71.418135 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 4.983979 | 19.3864 | 0 | 29.662474 | 54.597304 | 0 | 10.902925 | 0 | 24.92 | 0 | 0 | 0 | 0 | 0 | 24.9031 | 40.736085 | 0 | 0 | 59.914092 | 4.983979 | 0 | 0 | 4.891393 | 4.941233 | 6.441861 | 0 | 19.077432 | 4.785692 | 0.862389 | 0 | 0.25 | 22 | 1 | 2 | 1 | 0 | 1 | 2 | 1 | 3 | 2 | 1 | 2 | 3 | 0 | 0 | 0 | 4 | 4.7257 | 92.1537 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCC4=CC=CC=C4
|
1,932 | 10.575592 | 10.575592 | 0.020479 | -0.781456 | 0.752665 | 300.398 | 276.206 | 300.172545 | 118 | 0 | 0.303429 | -0.507945 | 0.507945 | 0.303429 | 1.272727 | 1.863636 | 2.409091 | 16.365265 | 10.00913 | 2.024131 | -2.057811 | 2.219055 | -2.003371 | 5.668604 | -0.137125 | 2.358021 | 2.757317 | 598.562621 | 16.698306 | 13.628584 | 13.628584 | 10.290601 | 7.344549 | 7.344549 | 5.697305 | 5.697305 | 3.386706 | 3.386706 | 2.225542 | 2.225542 | -2.29 | 43,264.961553 | 17.760736 | 8.225516 | 5.999362 | 131.856831 | 10.213055 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 42.876942 | 55.512206 | 0 | 6.420822 | 15.007592 | 12.045325 | 0 | 0 | 5.917906 | 34.11577 | 0 | 58.700274 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.18236 | 4.794537 | 19.76538 | 36.95865 | 42.009919 | 0 | 6.07602 | 0 | 57.53 | 5.969305 | 9.901065 | 0 | 18.08824 | 0 | 22.263459 | 0 | 12.132734 | 58.075049 | 0 | 5.106527 | 0 | 0 | 10.575592 | 18.235753 | 4.248861 | -0.474157 | 3.498422 | 9.930978 | 7.817885 | 0 | 0.315789 | 22 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 6 | 0 | 0 | 0 | 1 | 4.63554 | 90.9286 | 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 | 5 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=CC(=C1C=CC(=CC=CC(C)CC(=O)O)C)C)O
|
1,933 | 6.199769 | 6.199769 | 0.953981 | 0.953981 | 0.706488 | 198.269 | 184.157 | 198.115698 | 76 | 0 | 0.072572 | -0.397902 | 0.397902 | 0.072572 | 1.066667 | 1.866667 | 2.8 | 14.73575 | 9.928703 | 2.150535 | -2.177276 | 2.300483 | -2.087681 | 5.917055 | 0.672681 | 2.295877 | 2.35912 | 517.170034 | 10.250712 | 8.662392 | 8.662392 | 7.360173 | 5.520346 | 5.520346 | 4.174982 | 4.174982 | 3.213454 | 3.213454 | 2.409749 | 2.409749 | -1.57 | 4,959.094332 | 8.715382 | 3.227788 | 1.285718 | 89.126544 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 18.199101 | 37.313105 | 16.767538 | 5.516701 | 0 | 16.590311 | 0 | 4.983979 | 0 | 25.683286 | 5.733667 | 35.522848 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 4.983979 | 12.841643 | 0 | 24.099023 | 24.265468 | 0 | 10.902925 | 0 | 38.91 | 0 | 0 | 0 | 0 | 0 | 29.431954 | 24.099023 | 0 | 18.199101 | 6.066367 | 10.717646 | 0 | 0 | 4.696574 | 1.109398 | 10.70287 | 0 | 8.145553 | 4.678938 | 0 | 0 | 0.307692 | 15 | 2 | 2 | 1 | 0 | 1 | 1 | 1 | 2 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 3 | 2.6958 | 62.7974 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC2=NC3=CC=CC=C3C(=C2C1)N
|
1,934 | 11.096862 | 11.096862 | 0.295603 | -1.574491 | 0.309935 | 290.272 | 272.128 | 290.111401 | 114 | 0 | 0.370427 | -0.47819 | 0.47819 | 0.370427 | 1.5 | 2.1 | 2.55 | 16.533006 | 9.933957 | 2.422443 | -2.375967 | 2.222527 | -2.597369 | 5.843634 | -0.147083 | 2.378283 | 3.036406 | 411.575821 | 15.447229 | 10.762158 | 10.762158 | 9.272963 | 5.906792 | 5.906792 | 4.429079 | 4.429079 | 2.860103 | 2.860103 | 1.876732 | 1.876732 | -1.68 | 17,420.921038 | 16.374585 | 6.659114 | 3.666866 | 114.196515 | 36.213429 | 12.207933 | 6.103966 | 11.666345 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.07602 | 13.468494 | 12.145807 | 34.752047 | 11.876485 | 0 | 5.316789 | 5.733667 | 37.381444 | 6.544756 | 11.835185 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 69.305057 | 14.325937 | 0 | 6.923737 | 11.835185 | 0 | 0 | 0 | 162.34 | 48.093356 | 24.908657 | 0 | 6.544756 | 0 | 6.07602 | 6.923737 | 0 | 0 | 5.316789 | 15.577058 | 5.037824 | 0 | 21.972627 | 40.480037 | 5.209088 | -2.526481 | -1.104815 | -4.792468 | 0.890854 | 0 | 0.636364 | 20 | 7 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 9 | 5 | 0 | 0 | 0 | 1 | -3.1002 | 65.2713 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)O
|
1,935 | 12.452033 | 12.452033 | 0.12671 | -0.12671 | 0.714958 | 373.254 | 356.118 | 372.058573 | 118 | 0 | 0.253102 | -0.350684 | 0.350684 | 0.253102 | 1.086957 | 1.782609 | 2.521739 | 79.918731 | 10.125552 | 2.130525 | -2.112427 | 2.24283 | -2.310497 | 9.103916 | 0.095228 | 2.52343 | 2.031977 | 878.976054 | 16.396977 | 13.006169 | 14.592165 | 11.058551 | 7.339776 | 8.132774 | 5.563658 | 6.417994 | 3.533924 | 4.173826 | 2.356964 | 2.801356 | -2.05 | 178,779.939514 | 15.830858 | 6.59858 | 3.327776 | 142.397504 | 10.216698 | 11.033401 | 0 | 0 | 5.90718 | 0 | 4.794537 | 9.967957 | 0 | 0 | 12.132734 | 54.290756 | 17.562232 | 16.596853 | 4.794537 | 43.903926 | 0 | 20.184655 | 0 | 0 | 27.184857 | 46.434373 | 0 | 0 | 5.316789 | 0 | 0 | 15.929944 | 47.959903 | 0 | 0 | 10.357989 | 40.870922 | 0 | 22.066803 | 0 | 58.12 | 0 | 4.794537 | 0 | 5.90718 | 17.624909 | 27.567578 | 0 | 6.066367 | 49.327089 | 31.21469 | 0 | 0.867795 | 3.493501 | 23.743837 | 2.925007 | 3.446393 | -0.12671 | 11.245404 | 0 | 1.37856 | 3.942878 | 0.235294 | 23 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 6 | 4 | 0 | 0 | 0 | 3 | 2.8369 | 95.6312 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCNC(=O)C1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)Br
|
1,936 | 11.518225 | 11.518225 | 0.273369 | -1.173317 | 0.445317 | 267.241 | 254.137 | 267.085521 | 102 | 0 | 0.296456 | -0.393568 | 0.393568 | 0.296456 | 1.263158 | 2.052632 | 2.736842 | 16.55087 | 10.031325 | 2.435481 | -2.129212 | 2.351263 | -2.319311 | 5.776884 | -0.022366 | 2.943194 | 2.060049 | 651.06323 | 13.56855 | 9.776559 | 9.776559 | 9.130229 | 5.802909 | 5.802909 | 4.4606 | 4.4606 | 3.364126 | 3.364126 | 2.363782 | 2.363782 | -1.74 | 35,227.092268 | 12.301818 | 4.422634 | 1.766797 | 106.238172 | 30.024402 | 29.932566 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 4.983979 | 0 | 0 | 0 | 11.760295 | 18.450903 | 20.056445 | 11.033401 | 0 | 14.951936 | 0 | 24.415866 | 6.606882 | 28.441419 | 0 | 0 | 5.559267 | 0 | 0 | 0 | 55.190299 | 4.736863 | 0 | 11.667418 | 17.318701 | 0 | 11.033401 | 0 | 131.46 | 36.582014 | 15.007592 | 0 | 5.516701 | 11.080152 | 0 | 12.524164 | 0 | 0 | 14.951936 | 9.84339 | 5.415026 | 0 | 20.663373 | 28.730968 | 0.827612 | 0 | 0 | -1.243286 | -0.393693 | 0 | 0.454545 | 19 | 5 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 5 | 8 | 2 | 0 | 1 | 1 | 3 | -1.5948 | 63.4278 | 0 | 3 | 3 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(O3)CO)O)O
|
1,937 | 11.372062 | 11.372062 | 0.322453 | -2.200049 | 0.293524 | 322.314 | 300.138 | 322.137616 | 128 | 0 | 0.364042 | -0.477256 | 0.477256 | 0.364042 | 1.5 | 2.090909 | 2.5 | 16.722215 | 9.881867 | 2.546216 | -2.456145 | 2.323567 | -2.674047 | 5.762123 | -0.302492 | 2.463497 | 3.143089 | 419.930437 | 17.076986 | 12.300163 | 12.300163 | 10.179576 | 6.658957 | 6.658957 | 5.136074 | 5.136074 | 3.570631 | 3.570631 | 2.372512 | 2.372512 | -1.3 | 42,512.570435 | 18.748309 | 7.309248 | 3.717125 | 126.364606 | 40.950292 | 12.207933 | 0 | 5.90718 | 5.787111 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 26.999113 | 18.249774 | 39.48891 | 11.876485 | 0 | 5.316789 | 5.733667 | 49.589376 | 13.654554 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 82.201966 | 19.0628 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 171.57 | 54.542124 | 30.015184 | 0 | 6.544756 | 0 | 7.109798 | 6.923737 | 0 | 0 | 5.316789 | 15.207393 | 10.130556 | 0 | 22.607732 | 41.513816 | 5.257908 | -4.225888 | -1.128403 | -6.340475 | 0.862958 | 1.071796 | 0.833333 | 22 | 7 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 8 | 6 | 10 | 6 | 0 | 1 | 1 | 1 | -3.2513 | 71.5453 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)OC)O
|
1,938 | 13.501921 | 13.501921 | 0.051433 | -1.274792 | 0.551857 | 394.508 | 360.236 | 394.235539 | 158 | 0 | 0.302603 | -0.45667 | 0.45667 | 0.302603 | 1.25 | 1.857143 | 2.392857 | 16.594863 | 9.414859 | 2.732905 | -2.676109 | 2.648308 | -2.774131 | 5.857161 | -0.320611 | 2.537811 | 2.240813 | 701.140547 | 21.284093 | 17.819949 | 17.819949 | 12.726669 | 10.125945 | 10.125945 | 10.286174 | 10.286174 | 7.729008 | 7.729008 | 6.771596 | 6.771596 | -1.24 | 703,189.229695 | 21.468419 | 6.378028 | 2.791694 | 166.834541 | 19.686781 | 11.384296 | 6.103966 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 6.578936 | 26.847232 | 32.104108 | 24.677455 | 23.72689 | 29.275855 | 11.75255 | 0 | 0 | 22.665793 | 90.318889 | 0 | 12.654956 | 0 | 0 | 0 | 0 | 0 | 0 | 51.479606 | 19.0628 | 22.665793 | 60.804888 | 12.654956 | 0 | 0 | 0 | 93.06 | 52.734109 | 19.802129 | 0 | 17.619057 | 12.841643 | 0 | 6.923737 | 19.923495 | 20.771212 | 6.578936 | 9.473726 | 12.014934 | 0 | 25.410791 | 22.552861 | -3.443911 | -1.721912 | 0 | 0.128325 | 14.558911 | 0 | 0.818182 | 28 | 2 | 6 | 2 | 1 | 3 | 0 | 0 | 0 | 6 | 2 | 6 | 2 | 2 | 1 | 3 | 3 | 2.405 | 103.3856 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 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 |
CC(=O)OC1C(C2C(CCC(C2(C3C1(OC(CC3=O)(C)C=C)C)C)O)(C)C)O
|
1,939 | 11.719236 | 11.719236 | 0.042494 | -1.331951 | 0.415674 | 357.274 | 346.186 | 357.048466 | 132 | 0 | 0.336224 | -0.504239 | 0.504239 | 0.336224 | 1.230769 | 2 | 2.653846 | 16.697348 | 9.943654 | 2.302108 | -2.131449 | 2.495838 | -2.017184 | 6.217356 | -0.382503 | 3.074452 | 2.344423 | 1,121.377201 | 18.585057 | 13.307638 | 13.307638 | 12.434759 | 7.403448 | 7.403448 | 5.578927 | 5.578927 | 4.276382 | 4.276382 | 3.251022 | 3.251022 | -3.75 | 1,070,389.031571 | 15.758872 | 5.378699 | 2.000204 | 144.627328 | 24.423644 | 0 | 22.998047 | 6.792942 | 5.687386 | 5.969305 | 10.114318 | 4.794537 | 0 | 0 | 0 | 23.585325 | 16.838815 | 22.982784 | 34.141492 | 33.201588 | 0 | 0 | 0 | 0 | 13.90274 | 39.943238 | 0 | 22.998047 | 14.210589 | 5.687386 | 22.998047 | 0 | 35.008411 | 0 | 10.114318 | 10.357989 | 24.265468 | 0 | 21.544897 | 0 | 128.36 | 16.580003 | 25.12191 | 0 | 51.513114 | 5.386224 | 0 | 31.375266 | 0 | 0 | 0 | 14.210589 | 15.920883 | 0 | 22.693985 | 32.047448 | -0.711119 | -1.0885 | 5.28101 | 0 | -0.132034 | 1.32166 | 0.117647 | 26 | 2 | 9 | 0 | 1 | 1 | 3 | 0 | 3 | 7 | 2 | 9 | 3 | 0 | 0 | 0 | 4 | 3.0423 | 89.4075 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 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 |
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
|
1,940 | 9.229675 | 9.229675 | 0.360503 | -0.441121 | 0.688316 | 193.21 | 182.122 | 193.09636 | 74 | 0 | 0.164998 | -0.391558 | 0.391558 | 0.164998 | 1.5 | 2.285714 | 3 | 16.266004 | 10.382014 | 2.079472 | -2.046423 | 2.135506 | -2.107768 | 5.805016 | 0.174535 | 2.493974 | 2.524792 | 449.928407 | 10.129392 | 7.752576 | 7.752576 | 6.681541 | 4.275923 | 4.275923 | 3.177076 | 3.177076 | 1.890455 | 1.890455 | 1.31703 | 1.31703 | -1.69 | 2,092.44403 | 8.888473 | 3.224151 | 1.394998 | 80.420094 | 15.407295 | 11.844021 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 6.923737 | 0 | 18.976043 | 5.106527 | 16.981741 | 0 | 19.519035 | 0 | 19.57246 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 30.729529 | 6.544756 | 0 | 6.923737 | 12.65464 | 0 | 11.163878 | 0 | 89.85 | 6.103966 | 5.106527 | 0 | 0 | 23.526497 | 0 | 6.32732 | 17.818157 | 0 | 14.951936 | 5.733667 | 1.748056 | 0 | 11.954523 | 9.229675 | 6.83919 | 0.360503 | 0 | 2.545302 | 2.156085 | 0 | 0.375 | 14 | 3 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 2 | 6 | 2 | 0 | 0 | 0 | 2 | -0.2107 | 51.4162 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CN1C=NC2=C(N=CN=C21)N)O
|
1,941 | 11.117858 | 11.117858 | 0.168651 | -4.345296 | 0.226539 | 359.403 | 329.163 | 359.18616 | 138 | 0 | 0.334495 | -0.324064 | 0.334495 | 0.324064 | 1 | 1.541667 | 2.083333 | 31.190891 | 10.065509 | 2.181376 | -2.05525 | 2.327193 | -2.262568 | 7.52345 | -0.12963 | 2.409716 | 3.930265 | 527.098991 | 18.587576 | 15.041077 | 15.935504 | 11.098043 | 7.997156 | 9.79476 | 6.118819 | 7.764415 | 3.173446 | 3.872601 | 1.864312 | 2.303008 | -1.2 | 72,443.299929 | 22.8 | 12.203758 | 15.686427 | 144.339892 | 9.786823 | 6.16191 | 0 | 0 | 5.90718 | 7.595762 | 14.197174 | 5.480097 | 0 | 0 | 34.947374 | 53.378235 | 0 | 6.606882 | 23.983997 | 13.502942 | 0 | 5.480097 | 0 | 53.378235 | 12.768792 | 34.947374 | 0 | 0 | 5.480097 | 0 | 0 | 7.595762 | 28.462795 | 14.197174 | 0 | 53.378235 | 34.947374 | 0 | 0 | 0 | 95.86 | 19.664852 | 9.359585 | 0 | 6.606882 | 0 | 31.256391 | 11.146209 | 0 | 18.479854 | 32.923252 | 14.624412 | 10.612314 | 0 | 33.25143 | 0 | 5.858263 | -0.829342 | 0 | 9.438171 | 8.486683 | -4.345296 | 0.588235 | 24 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 7 | 11 | 0 | 0 | 0 | 0 | 3.6311 | 96.4188 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 1 | 0 |
CC(=CCCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C)C
|
1,942 | 12.328658 | 12.328658 | 0.014493 | -3.959619 | 0.67054 | 390.461 | 368.285 | 390.124943 | 144 | 0 | 0.318079 | -0.480265 | 0.480265 | 0.318079 | 1 | 1.592593 | 2.148148 | 32.233272 | 10.054576 | 2.209983 | -2.141529 | 2.243281 | -2.300892 | 7.892378 | -0.135185 | 2.539836 | 2.197243 | 960.339685 | 20.18987 | 15.36677 | 16.183267 | 12.597061 | 8.269701 | 9.752864 | 6.308894 | 8.012691 | 4.038493 | 5.744278 | 2.861826 | 4.285268 | -2.71 | 552,673.38992 | 20.600077 | 8.321562 | 5.381576 | 158.02087 | 10.423316 | 6.544756 | 0 | 15.930471 | 0 | 5.969305 | 9.589074 | 8.417797 | 4.722095 | 0 | 24.265468 | 55.157752 | 5.687386 | 11.316305 | 23.113399 | 27.587162 | 0 | 4.722095 | 0 | 32.087517 | 11.861545 | 58.652008 | 0 | 0 | 10.038883 | 5.687386 | 0 | 0 | 31.945566 | 26.033187 | 20.771212 | 22.253806 | 41.293686 | 0 | 0 | 0 | 112.57 | 22.537353 | 18.006871 | 0 | 17.223485 | 16.814289 | 11.126903 | 0 | 25.980209 | 35.9113 | 5.316789 | 5.106527 | 26.698189 | 0 | 22.945562 | 11.451621 | 3.254999 | -1.475297 | 10.695197 | 0.21328 | 4.426068 | -3.959619 | 0.263158 | 27 | 3 | 7 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 8 | 7 | 0 | 0 | 0 | 2 | 2.15596 | 102.253 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C
|
1,943 | 13.441118 | 13.441118 | 0.050094 | -0.619447 | 0.239437 | 558.675 | 520.371 | 558.272987 | 216 | 0 | 0.407165 | -0.480389 | 0.480389 | 0.407165 | 1.04878 | 1.780488 | 2.414634 | 16.566513 | 9.855407 | 2.332469 | -2.204033 | 2.425992 | -2.336934 | 5.907359 | -0.115618 | 3.738752 | 1.479668 | 1,448.535206 | 29.570339 | 23.977136 | 23.977136 | 19.535027 | 13.995499 | 13.995499 | 11.318971 | 11.318971 | 6.864202 | 6.864202 | 4.833963 | 4.833963 | -4.33 | 1,412,600,607.769564 | 29.647817 | 12.891721 | 8.331011 | 239.986118 | 24.894118 | 11.361298 | 5.42879 | 5.90718 | 5.946308 | 6.09324 | 9.589074 | 4.794537 | 0 | 0 | 61.540347 | 56.872492 | 42.47305 | 5.563451 | 23.849616 | 17.687806 | 0 | 5.316789 | 5.917906 | 64.394277 | 11.861545 | 105.48964 | 0 | 5.946308 | 16.062368 | 10.481923 | 5.946308 | 0 | 29.252754 | 15.952222 | 5.917906 | 74.823006 | 82.027399 | 0 | 0 | 0 | 117.87 | 17.612197 | 19.490139 | 0 | 47.647119 | 17.868455 | 17.547725 | 6.066367 | 38.970313 | 55.47398 | 10.633577 | 9.154014 | 11.07826 | 0 | 37.776631 | 16.417321 | 1.733567 | -0.752285 | 18.682823 | 4.859122 | 7.454561 | 0 | 0.363636 | 41 | 3 | 8 | 1 | 0 | 1 | 2 | 1 | 3 | 6 | 3 | 8 | 11 | 0 | 0 | 0 | 4 | 6.2529 | 158.2192 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CC1=CC=CC=C1)C2=CC(=O)C(=C(O2)O)C(C3C=C3)C4=CC(=CC=C4)NC(=O)CCNC(=O)OC(C)(C)C
|
1,944 | 5.884523 | 5.884523 | 0.705177 | 0.705177 | 0.140114 | 588.756 | 548.436 | 588.321275 | 226 | 0 | 0.137989 | -0.49355 | 0.49355 | 0.137989 | 0.522727 | 0.909091 | 1.295455 | 16.479341 | 10.045831 | 2.105465 | -2.100352 | 2.298697 | -2.150496 | 5.882739 | 0.281333 | 3.655109 | 1.138586 | 1,684.763069 | 30.46768 | 25.930895 | 25.930895 | 21.40702 | 15.170138 | 15.170138 | 11.694014 | 11.694014 | 7.589386 | 7.589386 | 5.211457 | 5.211457 | -4.66 | 13,367,926,304.031836 | 29.413533 | 13.324307 | 7.099654 | 258.219811 | 29.241502 | 23.147833 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 12.132734 | 124.955639 | 24.216416 | 35.280567 | 9.473726 | 22.066803 | 0 | 29.735734 | 0 | 12.841643 | 54.493965 | 84.929139 | 0 | 45.401639 | 9.473726 | 0 | 11.499024 | 0 | 84.229698 | 0 | 0 | 12.841643 | 84.929139 | 0 | 55.969418 | 0 | 82.3 | 0 | 0 | 0 | 0 | 13.213764 | 93.399598 | 0 | 0 | 24.265468 | 108.622135 | 19.441683 | 11.769045 | 0 | 21.004376 | 0 | 8.139699 | 3.435929 | 28.92567 | 1.993298 | 3.435024 | 8.296959 | 0.277778 | 44 | 2 | 8 | 0 | 0 | 0 | 4 | 2 | 6 | 6 | 2 | 8 | 13 | 0 | 0 | 0 | 6 | 7.1012 | 179.3854 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CN(C)CCCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)OCCCN(C)C
|
1,945 | 10.820724 | 10.820724 | 0.160147 | -4.701368 | 0.331622 | 336.237 | 319.101 | 336.072252 | 124 | 0 | 0.469405 | -0.505699 | 0.505699 | 0.469405 | 1.5 | 2.136364 | 2.636364 | 31.204462 | 10.080374 | 2.202941 | -2.162338 | 2.375338 | -2.389664 | 7.45805 | -0.140071 | 2.410075 | 2.968458 | 587.699945 | 16.913849 | 11.631261 | 12.525688 | 10.152884 | 6.088129 | 7.618425 | 4.41432 | 5.653673 | 2.824342 | 3.289791 | 1.614735 | 1.921995 | -1.55 | 40,101.245895 | 18.4989 | 7.633817 | 5.335288 | 125.186413 | 25.106405 | 11.791353 | 0 | 0 | 0 | 13.792002 | 19.619051 | 4.565048 | 0 | 0 | 0 | 6.923737 | 23.868503 | 18.907692 | 38.989738 | 13.792002 | 0 | 10.300767 | 0 | 26.117216 | 6.606882 | 23.017675 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 7.822697 | 48.708412 | 27.034971 | 6.923737 | 16.820831 | 6.196844 | 0 | 0 | 0 | 169.44 | 33.047607 | 14.466113 | 0 | 29.115099 | 0 | 0 | 13.120581 | 0 | 0 | 14.824514 | 19.999878 | 15.085968 | 0 | 32.07124 | 30.235107 | 0.619682 | -1.525763 | -1.246831 | 1.260363 | 0.173824 | -4.701368 | 0.454545 | 22 | 6 | 10 | 0 | 0 | 0 | 0 | 1 | 1 | 7 | 6 | 11 | 8 | 0 | 0 | 0 | 1 | -0.75998 | 72.8212 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CC1=NC=C(C(=C1O)CNC(CO)C(=O)O)COP(=O)(O)O
|
1,946 | 12.036024 | 12.036024 | 0.070992 | -3.796985 | 0.810955 | 374.462 | 352.286 | 374.130028 | 138 | 0 | 0.318079 | -0.480265 | 0.480265 | 0.318079 | 1.038462 | 1.653846 | 2.230769 | 32.233271 | 9.891692 | 2.21226 | -2.335617 | 2.301673 | -2.326543 | 7.891325 | -0.135141 | 2.674095 | 1.620595 | 842.867676 | 18.570703 | 14.336457 | 15.152954 | 12.454327 | 8.569704 | 10.052867 | 6.384196 | 8.151149 | 4.691519 | 6.108664 | 3.272415 | 4.246965 | -2.38 | 806,934.885557 | 18.412249 | 7.884376 | 4.41695 | 153.063489 | 10.006437 | 6.544756 | 0 | 10.023291 | 0 | 5.969305 | 4.794537 | 8.417797 | 4.722095 | 0 | 30.331835 | 48.588469 | 18.776899 | 4.895483 | 18.318862 | 21.679983 | 0 | 4.722095 | 0 | 23.655033 | 24.534179 | 60.160755 | 0 | 0 | 9.622005 | 5.687386 | 0 | 0 | 39.127899 | 14.817828 | 0 | 24.323001 | 59.492787 | 0 | 0 | 0 | 86.71 | 22.537353 | 13.212334 | 0 | 4.895483 | 5.917906 | 31.618542 | 17.696186 | 12.132734 | 6.066367 | 33.887473 | 5.106527 | 26.128825 | 0 | 12.854814 | 8.608132 | 2.353512 | -0.653887 | 17.091513 | 2.119505 | 1.211238 | -3.796985 | 0.315789 | 26 | 2 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 2 | 7 | 6 | 0 | 1 | 1 | 3 | 2.4335 | 99.8963 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NCC(=O)O
|
1,947 | 14.357911 | 14.357911 | 0.053997 | -0.559561 | 0.230924 | 448.376 | 421.16 | 447.120919 | 150 | 0 | 0.195472 | -0.493491 | 0.493491 | 0.195472 | 1.142857 | 1.857143 | 2.535714 | 79.918731 | 10.027546 | 2.144231 | -2.131475 | 2.207443 | -2.187602 | 9.102998 | 0.103026 | 2.674393 | 1.754256 | 776.671833 | 20.35516 | 16.295296 | 17.881292 | 13.507239 | 9.530455 | 10.323453 | 6.791263 | 7.706939 | 4.43526 | 4.963926 | 2.865558 | 3.12989 | -1.98 | 1,569,130.467326 | 22.310598 | 11.770666 | 7.208942 | 174.881242 | 9.636773 | 11.566733 | 5.783245 | 0 | 0 | 0 | 4.794537 | 4.390415 | 0 | 6.578936 | 34.847607 | 62.832274 | 22.647294 | 12.170333 | 13.921815 | 21.713189 | 0 | 4.89991 | 0 | 25.683286 | 26.744067 | 76.536369 | 0 | 5.749512 | 4.736863 | 4.390415 | 5.749512 | 15.929944 | 37.427221 | 0 | 5.817221 | 41.604727 | 59.592245 | 0 | 0 | 0 | 29.54 | 5.817221 | 9.184952 | 0 | 11.346696 | 17.919845 | 43.245519 | 12.132734 | 30.331835 | 6.07602 | 34.456461 | 4.736863 | 20.858246 | 3.323416 | 14.673873 | 0 | 0.507241 | -0.440538 | 11.302889 | 6.187784 | 6.249313 | 2.087777 | 0.347826 | 28 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 0 | 5 | 12 | 0 | 0 | 0 | 2 | 5.8762 | 115.6315 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
|
1,948 | 10.986373 | 10.986373 | 0.063325 | -4.227163 | 0.688772 | 245.171 | 233.075 | 245.045309 | 88 | 0 | 0.407516 | -0.44468 | 0.44468 | 0.407516 | 1.3125 | 1.9375 | 2.5 | 31.190907 | 10.223589 | 2.141432 | -2.071503 | 2.313684 | -2.246449 | 7.512307 | 0.140201 | 2.239087 | 2.285542 | 388.145635 | 12.018662 | 8.367351 | 9.261778 | 7.472145 | 4.463516 | 6.26112 | 3.061306 | 4.706902 | 1.64212 | 2.212176 | 0.941682 | 1.276753 | -1.36 | 3,036.201766 | 12.708306 | 5.649702 | 5.503714 | 92.402567 | 19.840475 | 12.892727 | 0 | 0 | 0 | 13.689002 | 4.565048 | 4.794537 | 0 | 0 | 30.331835 | 5.563451 | 0 | 0 | 23.883272 | 13.689002 | 0 | 5.316789 | 0 | 6.606882 | 6.285845 | 35.895287 | 0 | 0 | 5.316789 | 4.794537 | 0 | 7.595762 | 22.165908 | 15.908793 | 0 | 5.563451 | 30.331835 | 0 | 0 | 0 | 95.86 | 19.974847 | 9.359585 | 0 | 6.606882 | 0 | 5.563451 | 0 | 24.265468 | 11.383156 | 0 | 14.523686 | 15.1642 | 0 | 27.97161 | 1.968576 | 0.799842 | 0 | 8.974567 | -1.576069 | 0.063325 | -4.227163 | 0.222222 | 16 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 7 | 4 | 0 | 0 | 0 | 1 | 1.048 | 56.6738 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)COC(=O)NCP(=O)(O)O
|
1,949 | 14.201561 | 14.201561 | 0.169647 | -6.1388 | 0.327002 | 564.555 | 535.323 | 564.215982 | 214 | 0 | 0.460863 | -0.360888 | 0.460863 | 0.360888 | 0.975 | 1.65 | 2.325 | 19.428627 | 9.96883 | 2.642163 | -2.300488 | 2.373257 | -2.583514 | 5.973169 | -0.269123 | 3.581364 | 1.565048 | 1,358.733801 | 29.078775 | 21.602868 | 21.602868 | 18.93489 | 12.795929 | 12.795929 | 9.781841 | 9.781841 | 7.165156 | 7.165156 | 5.022 | 5.022 | -3.8 | 731,730,514.417606 | 29.189171 | 11.747663 | 6.009688 | 226.654482 | 20.517465 | 6.041841 | 0 | 17.597604 | 0 | 12.098828 | 14.383612 | 0 | 21.952075 | 0 | 48.530937 | 43.503407 | 30.065347 | 12.083682 | 36.335687 | 28.500529 | 0 | 20.517465 | 0 | 55.907637 | 13.592428 | 71.92105 | 0 | 0 | 10.633577 | 21.952075 | 0 | 0 | 71.298271 | 27.225255 | 0 | 23.968546 | 60.794147 | 0 | 10.902925 | 0 | 94.3 | 54.242776 | 36.335687 | 0 | 18.52903 | 23.744568 | 5.563451 | 11.096753 | 31.31314 | 30.331835 | 15.617556 | 0 | 67.821352 | 0 | 43.429277 | 5.573194 | 1.736623 | -9.525744 | 11.777013 | -4.432186 | 0.198077 | 1.589061 | 0.392857 | 40 | 3 | 7 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 3 | 12 | 10 | 0 | 1 | 1 | 4 | 3.7836 | 137.6711 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)C(C(F)(F)F)(F)F
|
1,950 | 9.503819 | 9.503819 | 0.234954 | -0.93287 | 0.4713 | 152.031 | 146.991 | 152.946024 | 36 | 0 | null | null | null | null | 2 | 2.5 | 2.5 | null | null | null | null | null | null | null | null | 1.348588 | 2.831257 | 52.754888 | 4.991564 | 3.431852 | 5.144924 | 2.770056 | 1.458725 | 4.383122 | 0.805021 | 2.622008 | 0.262189 | 1.362372 | 0.117851 | 0.612372 | -0.010519 | 14.834467 | 5.989481 | 3.189902 | 3.989481 | 42.705452 | 0 | 0 | 0 | 0 | 0 | 41.968548 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.901065 | 20.926084 | 0 | 0 | 0 | 11.141399 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 20.926084 | 4.794537 | 0 | 0 | 0 | 11.141399 | 0 | 0 | 40.13 | 5.969305 | 9.901065 | 0 | 20.27602 | 0 | 0 | 0 | 0 | 5.822157 | 0 | 0 | 0 | 0.234954 | 9.503819 | 9.746875 | 0 | 0.931019 | 0 | 0 | 0 | 0 | 0.666667 | 6 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | -1.0931 | 21.432 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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[Se]CC(=O)[O-]
|
1,951 | 9.614931 | 9.614931 | 0.297454 | -0.68287 | 0.57673 | 153.039 | 146.991 | 153.953301 | 36 | 0 | null | null | null | null | 2 | 2.5 | 2.5 | null | null | null | null | null | null | null | null | 1.348588 | 2.831257 | 52.754888 | 4.991564 | 3.470817 | 5.183889 | 2.770056 | 1.478208 | 4.402605 | 0.826751 | 2.643739 | 0.267813 | 1.391596 | 0.123475 | 0.641596 | -0.010519 | 14.834467 | 5.989481 | 3.189902 | 3.989481 | 42.705452 | 0 | 0 | 0 | 0 | 0 | 41.968548 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.901065 | 20.926084 | 0 | 0 | 0 | 11.141399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26.032611 | 4.794537 | 0 | 0 | 0 | 11.141399 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 20.27602 | 0 | 0 | 0 | 5.822157 | 0 | 5.106527 | 0 | 0.297454 | 9.614931 | 8.283264 | 0 | 1.221019 | 0 | 0 | 0 | 0 | 0.666667 | 6 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0.2416 | 24.0608 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Se]CC(=O)O
|
1,952 | 9.520694 | 9.520694 | 0.233796 | -0.90287 | 0.531742 | 200.671 | 195.631 | 202.935727 | 36 | 0 | null | null | null | null | 2 | 2.5 | 2.5 | null | null | null | null | null | null | null | null | 1.348588 | 2.831257 | 52.754888 | 4.991564 | 3.431852 | 5.762216 | 2.770056 | 1.458725 | 5.436906 | 0.805021 | 3.276746 | 0.262189 | 1.758815 | 0.117851 | 0.790569 | 0.25961 | 14.834467 | 6.25961 | 3.449739 | 4.25961 | 46.62782 | 0 | 0 | 0 | 0 | 0 | 46.23389 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.901065 | 26.892381 | 0 | 0 | 0 | 9.440445 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 26.892381 | 4.794537 | 0 | 0 | 0 | 9.440445 | 0 | 0 | 40.13 | 5.969305 | 9.901065 | 0 | 20.923075 | 4.468765 | 0 | 0 | 0 | 4.97168 | 0 | 0 | 0.310556 | -0.233796 | 11.452083 | 9.520694 | 0 | -0.90287 | 0 | 0 | 0 | 0 | 0.666667 | 6 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | -1.0931 | 21.432 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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[Te]CC(=O)[O-]
|
1,953 | 9.631806 | 9.631806 | 0.171296 | -0.65287 | 0.650487 | 201.679 | 195.631 | 203.943004 | 36 | 0 | null | null | null | null | 2 | 2.5 | 2.5 | null | null | null | null | null | null | null | null | 1.348588 | 2.831257 | 52.754888 | 4.991564 | 3.470817 | 5.801181 | 2.770056 | 1.478208 | 5.456389 | 0.826751 | 3.298476 | 0.267813 | 1.796543 | 0.123475 | 0.828297 | 0.25961 | 14.834467 | 6.25961 | 3.449739 | 4.25961 | 46.62782 | 0 | 0 | 0 | 0 | 0 | 46.23389 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.901065 | 26.892381 | 0 | 0 | 0 | 9.440445 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.998908 | 4.794537 | 0 | 0 | 0 | 9.440445 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 20.923075 | 4.468765 | 0 | 0 | 0 | 4.97168 | 0 | 5.106527 | 0.421667 | -0.171296 | 11.603194 | 7.945972 | 0 | -0.65287 | 0 | 0 | 0 | 0 | 0.666667 | 6 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0.2416 | 24.0608 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Te]CC(=O)O
|
1,954 | 11.89116 | 11.89116 | 0.023982 | -4.682981 | 0.301644 | 363.31 | 345.166 | 363.098407 | 132 | 0 | 0.407997 | -0.444667 | 0.444667 | 0.407997 | 1.16 | 1.76 | 2.28 | 31.191056 | 10.11825 | 2.321556 | -2.200156 | 2.494448 | -2.288337 | 7.51709 | 0.136748 | 2.576766 | 2.083574 | 789.177303 | 18.449383 | 13.124345 | 14.018773 | 11.769876 | 7.239326 | 8.920872 | 5.23338 | 6.927961 | 3.341099 | 4.44104 | 2.082994 | 2.917094 | -2.67 | 287,237.267296 | 18.665557 | 7.935878 | 5.424715 | 143.849845 | 25.574142 | 12.442502 | 5.782929 | 0 | 0 | 13.689002 | 9.974332 | 4.794537 | 0 | 0 | 54.597304 | 11.126903 | 5.563451 | 0 | 23.883272 | 19.524622 | 5.409284 | 5.316789 | 5.733667 | 12.389811 | 0 | 71.287658 | 0 | 0 | 11.050456 | 4.794537 | 0 | 7.595762 | 21.715683 | 15.908793 | 5.409284 | 22.473284 | 54.597304 | 0 | 0 | 0 | 145.73 | 19.471932 | 19.146409 | 0 | 18.005953 | 5.563451 | 5.563451 | 24.265468 | 24.265468 | 6.066367 | 5.316789 | 15.879814 | 16.707322 | 0 | 30.925906 | 9.50312 | 6.666334 | -1.730286 | 14.55788 | -0.95109 | -0.023982 | -4.682981 | 0.125 | 25 | 6 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 5 | 9 | 6 | 0 | 0 | 0 | 2 | 2.07337 | 92.0059 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)COC(=O)NC(C2=CC=C(C=C2)C(=N)N)P(=O)(O)O
|
1,955 | 12.782165 | 12.782165 | 0.116399 | -0.63504 | 0.596208 | 381.48 | 354.264 | 381.216475 | 148 | 0 | 0.242371 | -0.383186 | 0.383186 | 0.242371 | 1.142857 | 1.892857 | 2.642857 | 16.162325 | 10.051183 | 2.353939 | -2.264836 | 2.187991 | -2.517372 | 5.900147 | -0.138897 | 3.217197 | 1.469861 | 768.880114 | 19.769374 | 15.881768 | 15.881768 | 13.647867 | 9.66522 | 9.66522 | 6.939567 | 6.939567 | 4.887841 | 4.887841 | 3.451517 | 3.451517 | -2.93 | 3,285,247.443352 | 19.821203 | 9.846434 | 5.294389 | 164.874228 | 21.267154 | 6.041841 | 0 | 11.814359 | 0 | 0 | 14.573053 | 0 | 0 | 0 | 30.331835 | 36.95865 | 37.715343 | 6.041841 | 9.589074 | 17.501746 | 0 | 15.200677 | 5.733667 | 31.346147 | 24.951058 | 60.421708 | 0 | 0 | 16.367245 | 5.687386 | 0 | 0 | 53.416199 | 16.009896 | 0 | 18.405095 | 54.858257 | 0 | 0 | 0 | 100.35 | 12.083682 | 9.589074 | 0 | 11.814359 | 32.475912 | 17.671659 | 0 | 17.293597 | 42.464569 | 15.617556 | 5.733667 | 0 | 0 | 30.951148 | 6.131393 | 8.111278 | -0.272497 | 12.367839 | 5.38309 | 1.661083 | 0 | 0.380952 | 28 | 4 | 7 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 3 | 7 | 8 | 0 | 1 | 1 | 3 | 1.1707 | 108.5928 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NCCNC3=CC=NC=C3
|
1,956 | 10.091404 | 10.091404 | 0.300633 | -0.917319 | 0.503876 | 375.17 | 361.058 | 375.019223 | 102 | 0 | 0.146425 | -0.388719 | 0.388719 | 0.146425 | 1.315789 | 2.052632 | 2.684211 | 126.912704 | 10.17579 | 2.408228 | -2.181066 | 2.348453 | -2.353867 | 14.111979 | 0.018745 | 2.833831 | 2.143798 | 630.818225 | 13.731686 | 9.939941 | 12.09744 | 9.002908 | 5.886176 | 6.964925 | 4.789913 | 5.952103 | 3.646177 | 4.464083 | 2.631621 | 3.449225 | -0.97 | 28,698.208836 | 13.033562 | 4.544835 | 1.897268 | 122.320462 | 26.247489 | 23.896326 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 29.011692 | 15.808867 | 17.532031 | 10.213055 | 39.442135 | 0 | 14.535057 | 5.733667 | 30.712436 | 5.733667 | 16.094346 | 0 | 0 | 11.467335 | 5.817863 | 0 | 22.590871 | 42.997885 | 0 | 3.570182 | 12.462662 | 12.524164 | 0 | 11.033401 | 0 | 123.21 | 18.249774 | 10.213055 | 0 | 6.041841 | 17.885862 | 8.956406 | 6.32732 | 0 | 10.763943 | 32.558828 | 11.467335 | 2.739316 | 2.152403 | 8.194404 | 20.643924 | 12.301859 | 0.407855 | -0.736471 | 1.91671 | 0 | 0 | 0.454545 | 19 | 6 | 7 | 1 | 0 | 1 | 0 | 2 | 2 | 7 | 4 | 8 | 1 | 1 | 0 | 1 | 3 | -0.388 | 78.3004 | 0 | 2 | 2 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(C1N2C=C(C3=C(N=CN=C32)N)I)O)O)N
|
1,957 | 13.148254 | 13.148254 | 0.040675 | -1.06144 | 0.345149 | 523.63 | 486.334 | 523.268236 | 204 | 0 | 0.339674 | -0.477525 | 0.477525 | 0.339674 | 1.210526 | 2 | 2.684211 | 16.712874 | 9.749025 | 2.5226 | -2.532044 | 2.477635 | -2.579841 | 6.055036 | -0.355301 | 3.565096 | 1.386761 | 1,317.317377 | 27.189505 | 22.614949 | 22.614949 | 18.129867 | 13.498522 | 13.498522 | 11.119066 | 11.119066 | 8.540223 | 8.540223 | 6.269218 | 6.269218 | -3.17 | 401,684,213.879233 | 26.43764 | 10.186049 | 4.622163 | 221.844826 | 29.298171 | 11.080152 | 23.0441 | 0 | 0 | 5.969305 | 4.794537 | 9.778516 | 0 | 0 | 27.694949 | 48.942924 | 31.501149 | 30.010069 | 28.586479 | 28.539657 | 0 | 9.967957 | 23.671624 | 71.373279 | 12.364461 | 47.610415 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 51.869751 | 15.894548 | 23.671624 | 73.694591 | 34.879463 | 0 | 11.099721 | 0 | 126.68 | 11.756416 | 14.695602 | 0 | 47.226253 | 34.792581 | 19.262465 | 0 | 31.443617 | 12.990104 | 36.055957 | 13.890877 | 19.563772 | 0 | 32.679531 | 12.678505 | 1.928216 | -1.107543 | 7.04839 | 4.221445 | 8.392854 | 1.678163 | 0.551724 | 38 | 3 | 9 | 0 | 2 | 2 | 1 | 2 | 3 | 7 | 3 | 9 | 7 | 0 | 2 | 2 | 5 | 5.5298 | 142.3262 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC
|
1,958 | 12.1066 | 12.1066 | 0.207626 | -3.554429 | 0.898011 | 284.768 | 271.664 | 284.038626 | 96 | 0 | 0.240725 | -0.329169 | 0.329169 | 0.240725 | 1.111111 | 1.777778 | 2.5 | 35.495692 | 10.12419 | 2.162877 | -2.090362 | 2.276908 | -2.288025 | 7.893375 | 0.582878 | 2.362021 | 2.618793 | 670.831788 | 13.173362 | 9.558375 | 11.1308 | 8.559679 | 5.430399 | 7.291527 | 3.777555 | 5.92013 | 2.554802 | 4.40358 | 1.748168 | 3.253017 | -1.14 | 11,758.139224 | 13.295388 | 5.237014 | 2.48984 | 110.796747 | 5.733667 | 0 | 0 | 10.023291 | 0 | 0 | 0 | 13.139892 | 0 | 0 | 35.866408 | 12.132734 | 28.884595 | 4.895483 | 8.417797 | 32.396679 | 0 | 4.722095 | 5.733667 | 4.895483 | 13.089513 | 41.420836 | 0 | 0 | 10.455762 | 0 | 0 | 11.60094 | 21.50731 | 10.023291 | 0 | 0 | 41.293686 | 5.022633 | 10.772448 | 0 | 72.19 | 10.023291 | 8.417797 | 0 | 17.984996 | 10.408858 | 5.386224 | 0 | 36.398202 | 0 | 4.722095 | 17.334607 | 26.653903 | 6.048217 | 0.218472 | 1.854339 | 5.302481 | 0 | 10.209121 | 0 | 0.46234 | -3.554429 | 0.166667 | 18 | 3 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 6 | 4 | 0 | 0 | 0 | 2 | 1.7302 | 73.2009 | 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 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCN
|
1,959 | 10.409845 | 10.409845 | 0.031461 | -0.168283 | 0.728086 | 329.44 | 302.224 | 329.199094 | 130 | 0 | 0.160643 | -0.504253 | 0.504253 | 0.160643 | 1.041667 | 1.666667 | 2.25 | 16.502072 | 9.473441 | 2.554044 | -2.597766 | 2.628119 | -2.539166 | 5.507717 | -0.164838 | 2.558892 | 1.526801 | 635.808749 | 16.474327 | 14.078332 | 14.078332 | 11.576449 | 9.469845 | 9.469845 | 8.834197 | 8.834197 | 7.345315 | 7.345315 | 6.776171 | 6.776171 | -1.26 | 478,448.916489 | 15.030961 | 5.11927 | 2.053119 | 142.559172 | 20.683585 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 73.323457 | 18.52903 | 12.207933 | 14.949918 | 0 | 0 | 0 | 28.902376 | 57.153684 | 6.544756 | 23.259637 | 0 | 11.499024 | 5.733667 | 0 | 11.499024 | 0 | 22.861778 | 11.157685 | 23.168709 | 55.755799 | 12.132734 | 0 | 0 | 0 | 75.71 | 0 | 10.213055 | 0 | 29.121947 | 12.965578 | 28.880621 | 38.52493 | 6.066367 | 6.066367 | 0 | 10.47053 | 6.524026 | 0 | 0 | 20.342353 | 8.063775 | 2.611761 | 3.405806 | 8.718865 | 0.416747 | 0 | 0.7 | 24 | 4 | 4 | 4 | 1 | 5 | 1 | 0 | 1 | 4 | 3 | 4 | 2 | 4 | 0 | 4 | 6 | 3.2553 | 90.749 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN
|
1,960 | 5.484907 | 5.484907 | 0.546487 | 0.546487 | 0.717877 | 164.208 | 152.112 | 164.094963 | 64 | 0 | 0.137158 | -0.490353 | 0.490353 | 0.137158 | 1.666667 | 2.583333 | 3.166667 | 16.478702 | 10.104614 | 2.157334 | -2.266447 | 2.086723 | -2.461961 | 5.149637 | 0.216668 | 2.035256 | 1.791635 | 233.543668 | 8.225768 | 6.863534 | 6.863534 | 5.94949 | 4.211939 | 4.211939 | 2.939454 | 2.939454 | 2.011396 | 2.011396 | 1.120009 | 1.120009 | -1.09 | 659.422857 | 7.553505 | 3.538945 | 1.737959 | 71.768396 | 10.053652 | 12.356394 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 0 | 25.098312 | 12.238684 | 6.196844 | 4.736863 | 0 | 0 | 10.300767 | 0 | 12.462662 | 13.151638 | 24.526421 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 24.177458 | 0 | 0 | 6.420822 | 24.526421 | 0 | 0 | 0 | 34.15 | 0 | 0 | 0 | 0 | 6.041841 | 18.90115 | 6.420822 | 12.393687 | 12.132734 | 10.300767 | 4.736863 | 5.484907 | 0 | 3.961059 | 3.270313 | 0 | 0.852963 | 4.347282 | 4.70177 | 1.881706 | 0 | 0.444444 | 12 | 1 | 3 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 1 | 3 | 3 | 0 | 1 | 1 | 2 | 0.8223 | 46.1397 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNC1COC2=CN=CC=C2
|
1,961 | 9.573618 | 9.573618 | 0.211813 | -0.211813 | 0.762723 | 359.216 | 347.12 | 358.038816 | 120 | 0 | 0.162988 | -0.388343 | 0.388343 | 0.162988 | 1.041667 | 1.875 | 2.666667 | 35.496784 | 10.001098 | 2.232588 | -2.136441 | 2.297905 | -2.095984 | 6.359503 | 0.268397 | 2.925599 | 2.012481 | 964.974438 | 16.681434 | 12.447662 | 13.95952 | 11.685872 | 7.324552 | 8.080481 | 5.332131 | 6.175767 | 3.900706 | 4.465392 | 2.847965 | 3.245304 | -2.21 | 495,058.1323 | 15.325447 | 6.015705 | 2.414884 | 147.757557 | 5.106527 | 13.151638 | 11.648809 | 0 | 0 | 0 | 9.559504 | 0 | 0 | 10.197364 | 41.400981 | 24.265468 | 21.17217 | 11.399071 | 5.106527 | 28.913565 | 0 | 14.764463 | 4.992405 | 13.151638 | 0 | 75.285548 | 0 | 5.687386 | 0 | 0 | 0 | 23.20188 | 25.582676 | 13.151638 | 0 | 22.775712 | 47.456974 | 10.045267 | 5.687386 | 0 | 63.3 | 0 | 5.106527 | 0 | 6.606882 | 28.238832 | 22.525974 | 0 | 6.066367 | 40.965302 | 10.197364 | 28.194285 | 1.818459 | 12.591661 | 4.6943 | 18.948481 | 3.211022 | 1.119312 | 13.050943 | 0 | 0.121377 | 0 | 0.117647 | 24 | 1 | 5 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 1 | 7 | 2 | 0 | 0 | 0 | 4 | 3.4174 | 93.0868 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 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 |
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CO
|
1,962 | 12.440013 | 12.440013 | 0.065959 | -0.604444 | 0.718734 | 316.353 | 296.193 | 316.131074 | 122 | 0 | 0.342311 | -0.5078 | 0.5078 | 0.342311 | 1.217391 | 2 | 2.782609 | 16.543995 | 9.739255 | 2.348921 | -2.342908 | 2.369566 | -2.348552 | 5.967293 | -0.123393 | 2.453068 | 2.003111 | 676.234673 | 16.560113 | 12.989051 | 12.989051 | 10.952397 | 7.906114 | 7.906114 | 6.38303 | 6.38303 | 4.820912 | 4.820912 | 3.657449 | 3.657449 | -2.3 | 142,506.06865 | 15.590178 | 6.065822 | 3.088856 | 134.1345 | 14.949918 | 28.949686 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 12.15204 | 43.231011 | 18.90801 | 0 | 24.538992 | 17.82857 | 0 | 0 | 11.835812 | 38.71099 | 0 | 29.335657 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 28.069571 | 9.5314 | 11.835812 | 48.528464 | 18.208754 | 0 | 6.07602 | 0 | 83.83 | 5.969305 | 19.802129 | 0 | 40.785499 | 24.825916 | 12.487189 | 6.066367 | 6.07602 | 12.999757 | 0 | 4.736863 | 5.552875 | 0 | 24.170715 | 19.627413 | 0.482891 | -0.462673 | 2.550633 | 5.737059 | 1.841087 | 0 | 0.444444 | 23 | 2 | 5 | 1 | 1 | 2 | 1 | 0 | 1 | 5 | 2 | 5 | 0 | 1 | 0 | 1 | 3 | 3.0454 | 84.1381 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C2CCC(=O)CC2CC=CC3=C(C(=CC(=C3)O)O)C(=O)O1
|
1,963 | 13.14381 | 13.14381 | 0.017714 | -1.31144 | 0.441922 | 522.622 | 486.334 | 522.260959 | 204 | 0 | 0.197624 | -0.544647 | 0.544647 | 0.197624 | 1.210526 | 2 | 2.684211 | 16.712874 | 9.749025 | 2.522444 | -2.532045 | 2.477559 | -2.579842 | 6.045601 | -0.355303 | 3.565096 | 1.386761 | 1,317.317377 | 27.189505 | 22.575983 | 22.575983 | 18.129867 | 13.479039 | 13.479039 | 11.101371 | 11.101371 | 8.530481 | 8.530481 | 6.259357 | 6.259357 | -3.17 | 401,684,213.879233 | 26.43764 | 10.186049 | 4.622163 | 221.844826 | 34.092709 | 5.516701 | 23.0441 | 0 | 0 | 0 | 4.794537 | 4.983979 | 0 | 0 | 27.694949 | 48.942924 | 37.188536 | 35.855439 | 28.586479 | 28.539657 | 0 | 9.967957 | 23.671624 | 71.373279 | 12.364461 | 47.610415 | 0 | 0 | 10.423316 | 5.687386 | 0 | 0 | 46.763223 | 15.894548 | 23.671624 | 73.694591 | 34.879463 | 0 | 11.099721 | 0 | 129.51 | 11.756416 | 14.695602 | 0 | 52.742954 | 29.27588 | 19.262465 | 0 | 31.443617 | 12.990104 | 36.055957 | 13.890877 | 19.515384 | 0 | 32.52007 | 14.693952 | 1.64766 | -1.432867 | 6.973246 | 4.149798 | 8.365706 | 1.650385 | 0.551724 | 38 | 2 | 9 | 0 | 2 | 2 | 1 | 2 | 3 | 8 | 2 | 9 | 7 | 0 | 2 | 2 | 5 | 4.1951 | 139.6974 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC
|
1,964 | 17.24454 | 17.24454 | 0.100291 | -4.563478 | 0.075596 | 830.978 | 774.53 | 830.429088 | 322 | 0 | 0.322008 | -0.359309 | 0.359309 | 0.322008 | 0.583333 | 0.95 | 1.316667 | 19.285966 | 9.861597 | 2.618448 | -2.422135 | 2.360641 | -2.709919 | 5.88089 | -0.316457 | 3.217352 | 1.635431 | 1,834.951709 | 44.036594 | 34.757037 | 34.757037 | 28.398812 | 19.744279 | 19.744279 | 15.547534 | 15.547534 | 10.012655 | 10.012655 | 6.44443 | 6.44443 | -6 | 5,602,998,896,101.276 | 46.686981 | 21.313504 | 12.748798 | 349.355451 | 41.280029 | 18.125522 | 0 | 11.814359 | 5.787111 | 17.984758 | 19.557031 | 9.589074 | 8.78083 | 0 | 100.491354 | 60.069827 | 26.489031 | 30.51921 | 38.172034 | 23.876588 | 0 | 41.034931 | 11.835812 | 89.503108 | 14.095344 | 131.970319 | 0 | 0 | 21.267154 | 18.369904 | 0 | 0 | 103.829767 | 35.52023 | 11.835812 | 50.209708 | 109.45556 | 0 | 0 | 0 | 189.12 | 84.431047 | 29.391204 | 8.78083 | 13.089513 | 22.514759 | 0 | 23.895163 | 137.150509 | 0 | 31.235111 | 0 | 34.489079 | 0 | 65.528894 | 33.566936 | 1.882391 | -11.680143 | 18.21188 | 2.097971 | 6.74039 | 2.995934 | 0.409091 | 60 | 6 | 14 | 0 | 0 | 0 | 2 | 2 | 4 | 8 | 6 | 16 | 19 | 0 | 0 | 0 | 4 | 4.28 | 221.9924 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 0 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 |
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)(F)F)(O)O)NC(=O)N(C)CC4=CC=CC=N4
|
1,965 | 12.282245 | 12.282245 | 0.00573 | -0.078798 | 0.461469 | 326.436 | 300.228 | 326.188195 | 128 | 0 | 0.185014 | -0.383656 | 0.383656 | 0.185014 | 0.708333 | 1.25 | 1.875 | 16.249368 | 9.836524 | 2.264366 | -2.178506 | 2.268703 | -2.201762 | 6.240394 | -0.116145 | 2.583725 | 2.312516 | 669.343093 | 17.949383 | 14.920564 | 14.920564 | 11.502106 | 8.492243 | 8.492243 | 5.937683 | 5.937683 | 4.222196 | 4.222196 | 2.557944 | 2.557944 | -2.1 | 168,768.897765 | 19.945662 | 10.632712 | 5.836142 | 144.768785 | 5.106527 | 6.606882 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 17.761303 | 5.920434 | 46.454498 | 41.554883 | 0 | 14.695602 | 11.56649 | 0 | 0 | 0 | 65.716963 | 6.606882 | 22.292418 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 23.279899 | 9.589074 | 23.681737 | 65.716963 | 22.292418 | 0 | 0 | 0 | 54.37 | 0 | 9.589074 | 0 | 18.173372 | 28.71324 | 38.52493 | 0 | 20.771212 | 0 | 23.681737 | 5.106527 | 0 | 0 | 24.361377 | 8.511361 | 2.455716 | 11.764531 | 0 | 5.773269 | 5.133746 | 0 | 0.52381 | 24 | 1 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 1 | 3 | 6 | 0 | 0 | 0 | 1 | 3.5209 | 96.0448 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | 4 | 0 |
CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
|
1,966 | 12.534219 | 12.534219 | 0.016944 | -5.480479 | 0.105756 | 717.415 | 687.175 | 717.096188 | 256 | 0 | 0.480708 | -0.400606 | 0.480708 | 0.400606 | 0.891304 | 1.521739 | 2.152174 | 31.270443 | 10.114895 | 2.505303 | -2.279121 | 2.605903 | -2.397097 | 7.607618 | -0.06521 | 3.600166 | 1.203226 | 1,637.118985 | 33.603719 | 23.164013 | 25.847295 | 21.444909 | 13.028727 | 17.549914 | 10.095956 | 14.331747 | 6.820348 | 9.940032 | 4.790252 | 7.427065 | -2.4 | 8,407,310,752.478991 | 34.921411 | 13.247033 | 7.826971 | 257.59793 | 60.734199 | 48.467819 | 23.920842 | 0 | 0 | 23.468091 | 18.138341 | 28.64708 | 4.310631 | 0 | 6.07602 | 0 | 24.517771 | 19.541084 | 75.943972 | 40.449832 | 0 | 24.418945 | 5.733667 | 55.500422 | 18.947431 | 36.827609 | 0 | 0 | 11.467335 | 5.817863 | 0 | 23.468091 | 115.377637 | 41.050744 | 0 | 12.648723 | 36.827609 | 0 | 11.163878 | 0 | 347.08 | 85.761456 | 48.588373 | 0 | 16.981741 | 12.117861 | 17.22174 | 17.29982 | 6.07602 | 0 | 19.262567 | 34.512302 | 67.194095 | 0 | 52.0286 | 31.418455 | 12.047826 | -0.04616 | 0 | -5.308457 | -1.936258 | -16.148101 | 0.55 | 46 | 11 | 23 | 0 | 3 | 3 | 0 | 2 | 2 | 19 | 9 | 26 | 12 | 0 | 2 | 2 | 5 | -2.1385 | 147.7499 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 |
C1C=CN(C=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
|
1,967 | 7.251379 | 7.251379 | 0.068887 | -0.840556 | 0.303775 | 198.274 | 180.13 | 198.159295 | 80 | 0 | 0.132077 | -0.385563 | 0.385563 | 0.132077 | 0.857143 | 1.071429 | 1.214286 | 15.207656 | 10.051741 | 2.250568 | -2.204072 | 2.145862 | -2.384246 | 5.871456 | 0.556927 | 2.005638 | 4.758852 | 247.556092 | 11.568914 | 9.049128 | 9.049128 | 6.093858 | 4.224564 | 4.224564 | 4.145384 | 4.145384 | 1.868253 | 1.868253 | 0.357735 | 0.357735 | -1.46 | 539.516491 | 12.54 | 3.729646 | 3.118015 | 83.791107 | 11.467335 | 22.74909 | 0 | 0 | 0 | 0 | 10.818567 | 0 | 10.2285 | 0 | 0 | 27.694949 | 0 | 0 | 0 | 11.67124 | 10.818567 | 0 | 21.695835 | 38.772799 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 22.74909 | 0 | 10.818567 | 27.694949 | 10.2285 | 0 | 0 | 0 | 124.46 | 11.077851 | 0 | 0 | 11.67124 | 0 | 0 | 0 | 27.694949 | 0 | 10.2285 | 22.285902 | 0 | 0 | 0 | 22.309054 | 8.959476 | -0.137774 | 0 | 0 | 6.702577 | 0 | 0.75 | 14 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 6 | 4 | 0 | 0 | 0 | 0 | 0.86774 | 56.8422 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C(=N)N)N=NC(C)(C)C(=N)N
|
1,968 | 11.868275 | 11.868275 | 0.396864 | -1.372824 | 0.352386 | 399.411 | 378.243 | 399.165502 | 152 | 0 | 0.251309 | -0.398729 | 0.398729 | 0.251309 | 1.206897 | 1.965517 | 2.689655 | 16.559677 | 10.111011 | 2.470616 | -2.160233 | 2.319689 | -2.408406 | 5.830882 | -0.136607 | 3.286517 | 1.58742 | 1,022.726461 | 20.543241 | 15.557738 | 15.557738 | 13.990402 | 8.983172 | 8.983172 | 6.684146 | 6.684146 | 4.81571 | 4.81571 | 3.237029 | 3.237029 | -3.28 | 5,618,130.167278 | 19.054564 | 7.621059 | 3.461 | 165.100151 | 31.317162 | 18.535253 | 29.313608 | 0 | 5.90718 | 0 | 9.361637 | 14.951936 | 0 | 0 | 12.132734 | 17.696186 | 19.279815 | 6.32732 | 19.744455 | 28.576307 | 0 | 24.835824 | 0 | 31.084557 | 18.098128 | 42.48356 | 0 | 0 | 16.367245 | 11.505249 | 0 | 0 | 60.998841 | 16.076157 | 0 | 11.791353 | 36.920108 | 0 | 11.163878 | 0 | 160.44 | 30.44698 | 15.007592 | 0 | 0 | 29.213883 | 5.563451 | 24.269412 | 0 | 24.265468 | 25.585513 | 10.47053 | 7.064197 | 0 | 24.641934 | 26.136761 | 8.261363 | -0.022767 | 7.437809 | -2.112795 | 0.499272 | 1.427559 | 0.333333 | 29 | 6 | 11 | 0 | 1 | 1 | 1 | 2 | 3 | 10 | 5 | 11 | 5 | 0 | 1 | 1 | 4 | -0.6142 | 103.4944 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
|
1,969 | 9.257136 | 9.257136 | 0.162245 | 0.162245 | 0.72723 | 286.339 | 268.195 | 286.154209 | 110 | 0 | 0.223613 | -0.395763 | 0.395763 | 0.223613 | 1.333333 | 2.190476 | 2.904762 | 16.25102 | 10.104011 | 2.256736 | -2.12769 | 2.322544 | -2.099853 | 5.841249 | 0.244414 | 3.007395 | 1.733957 | 704.797299 | 14.396977 | 11.605947 | 11.605947 | 10.241515 | 7.301057 | 7.301057 | 5.803681 | 5.803681 | 4.098384 | 4.098384 | 2.792124 | 2.792124 | -2.15 | 128,289.443049 | 12.580124 | 4.696424 | 2.229317 | 121.458344 | 20.724083 | 0 | 16.981741 | 5.948339 | 0 | 0 | 0 | 4.983979 | 9.967957 | 0 | 12.15204 | 19.262465 | 18.566629 | 12.369161 | 5.106527 | 22.93008 | 0 | 19.519035 | 5.917906 | 31.346147 | 17.657338 | 18.47936 | 0 | 0 | 11.050456 | 11.766202 | 0 | 0 | 37.274285 | 0 | 5.917906 | 25.304306 | 18.47936 | 0 | 11.163878 | 0 | 101.88 | 0 | 5.106527 | 0 | 24.514968 | 6.041841 | 36.244206 | 0 | 6.32732 | 10.64312 | 26.344744 | 5.733667 | 2.011519 | 0 | 13.083932 | 12.615719 | 7.349731 | 1.183531 | 0.646315 | 9.104056 | 0.171863 | 0 | 0.5 | 21 | 4 | 7 | 2 | 0 | 2 | 0 | 2 | 2 | 7 | 3 | 7 | 4 | 1 | 0 | 1 | 4 | 1.0923 | 79.7499 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 |
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
|
1,970 | 12.613219 | 12.613219 | 0.107125 | -2.325406 | 0.173524 | 924.091 | 850.507 | 923.48785 | 368 | 0 | 0.311304 | -0.480883 | 0.480883 | 0.311304 | 0.661538 | 1.230769 | 1.815385 | 16.70564 | 9.82419 | 2.506772 | -2.449457 | 2.379618 | -2.614156 | 5.714545 | -0.308158 | 3.214649 | 1.859385 | 1,665.867991 | 48.431782 | 37.578252 | 37.578252 | 30.615496 | 22.317848 | 22.317848 | 17.567623 | 17.567623 | 12.022113 | 12.022113 | 7.969376 | 7.969376 | -3.44 | 26,476,904,546,009.152 | 55.885941 | 27.391766 | 18.637568 | 380.535561 | 80.852921 | 18.125839 | 12.077138 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 98.911756 | 33.109939 | 37.519099 | 79.606293 | 84.708328 | 11.938611 | 0 | 0 | 23.487386 | 176.532064 | 0 | 85.064281 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 165.580954 | 28.536526 | 17.753718 | 79.061522 | 85.064281 | 0 | 0 | 0 | 319.61 | 146.928251 | 65.760876 | 0 | 31.601193 | 0 | 0 | 12.999757 | 80.683696 | 19.075777 | 0 | 24.681119 | 23.142682 | 0 | 25.077927 | 118.120922 | 6.01685 | -6.828013 | -1.148162 | 3.458918 | 6.742208 | 0 | 0.659574 | 65 | 13 | 18 | 0 | 3 | 3 | 0 | 0 | 0 | 17 | 12 | 18 | 3 | 0 | 2 | 2 | 3 | 0.7117 | 236.9912 | 1 | 10 | 9 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 4 | 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 |
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
|
1,971 | 6.192724 | 6.192724 | 0.411867 | 0.411867 | 0.492447 | 463.339 | 444.187 | 462.080371 | 150 | 0 | 0.165369 | -0.383014 | 0.383014 | 0.165369 | 0.966667 | 1.833333 | 2.6 | 79.918731 | 10.001258 | 2.155724 | -2.272998 | 2.342943 | -2.361836 | 9.103015 | 0.122114 | 2.791477 | 1.613403 | 1,208.13927 | 20.501425 | 16.124211 | 17.710207 | 14.686673 | 9.651777 | 10.444775 | 7.027414 | 7.943089 | 5.147671 | 5.640922 | 3.636511 | 4.035749 | -3.1 | 12,147,524.273139 | 18.898827 | 7.965367 | 3.594958 | 181.640602 | 15.37044 | 17.963046 | 5.647177 | 0 | 0 | 0 | 0 | 19.935914 | 0 | 0 | 28.062678 | 41.458738 | 29.322527 | 24.293916 | 4.736863 | 38.599071 | 0 | 19.935914 | 0 | 0 | 36.936854 | 59.461453 | 0 | 22.384282 | 10.633577 | 11.635726 | 0 | 15.929944 | 46.239191 | 4.736863 | 0 | 0 | 59.461453 | 0 | 33.417684 | 0 | 90.05 | 0 | 0 | 0 | 0 | 11.46504 | 64.364366 | 6.32732 | 0 | 48.661413 | 35.781789 | 15.454509 | 6.407997 | 3.5495 | 20.162975 | 0.74745 | 10.410549 | 1.357813 | 14.155103 | 3.298722 | 3.159891 | 0 | 0.181818 | 30 | 2 | 7 | 0 | 1 | 1 | 1 | 3 | 4 | 7 | 1 | 8 | 3 | 0 | 1 | 1 | 5 | 3.9351 | 121.1444 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N
|
1,972 | 12.011093 | 12.011093 | 0.070076 | -1.070795 | 0.538474 | 337.419 | 314.235 | 337.167794 | 130 | 0 | 0.337311 | -0.477583 | 0.477583 | 0.337311 | 1.04 | 1.76 | 2.44 | 16.365751 | 10.051974 | 2.095263 | -2.05519 | 2.150335 | -2.113079 | 6.055233 | -0.111395 | 2.613727 | 1.950693 | 747.991408 | 18.070703 | 14.36564 | 14.36564 | 12.096555 | 8.501916 | 8.501916 | 5.872009 | 5.872009 | 3.891225 | 3.891225 | 2.499461 | 2.499461 | -2.88 | 403,444.486516 | 18.458538 | 9.424101 | 5.91799 | 147.750513 | 10.423316 | 0 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 56.163583 | 42.1773 | 6.07602 | 11.250838 | 14.695602 | 23.639891 | 0 | 0 | 0 | 32.607024 | 5.316789 | 71.297311 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 16.983012 | 11.215359 | 0 | 47.671094 | 54.606957 | 0 | 6.07602 | 0 | 66.4 | 5.969305 | 9.589074 | 0 | 17.158017 | 0 | 11.984273 | 36.968304 | 24.275121 | 12.132734 | 24.37326 | 5.106527 | 0 | 0 | 23.150527 | 11.721712 | 2.586067 | -1.431237 | 14.450105 | 7.834534 | 2.188293 | 0 | 0.238095 | 25 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 4 | 8 | 0 | 0 | 0 | 2 | 4.7694 | 100.736 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O
|
1,973 | 11.428721 | 11.428721 | 0.117465 | -0.39349 | 0.756036 | 284.267 | 272.171 | 284.068473 | 106 | 0 | 0.185586 | -0.506896 | 0.506896 | 0.185586 | 0.952381 | 1.619048 | 2.285714 | 16.465395 | 10.059371 | 2.180168 | -2.111693 | 2.403429 | -1.987906 | 5.761351 | 0.414548 | 2.457291 | 2.197799 | 817.222054 | 14.982763 | 11.160624 | 11.160624 | 10.079719 | 6.225376 | 6.225376 | 4.539928 | 4.539928 | 3.173275 | 3.173275 | 2.155934 | 2.155934 | -2.95 | 67,231.478755 | 13.052606 | 4.86391 | 2.29177 | 119.55791 | 19.367069 | 34.332482 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 24.265468 | 23.762553 | 7.109798 | 19.367069 | 0 | 0 | 0 | 0 | 0 | 7.109798 | 52.687897 | 0 | 39.895933 | 10.165653 | 0 | 17.248535 | 0 | 17.322852 | 0 | 0 | 0 | 51.676258 | 0 | 22.647398 | 0 | 79.9 | 5.42879 | 15.007592 | 0 | 22.822723 | 17.073211 | 6.066367 | 12.132734 | 31.375266 | 0 | 0 | 9.154014 | 10.679115 | 0 | 11.428721 | 19.765218 | 0.435819 | 0.751222 | 10.704003 | 0 | 0 | 1.569235 | 0.0625 | 21 | 2 | 5 | 1 | 1 | 2 | 1 | 0 | 1 | 5 | 2 | 5 | 2 | 0 | 0 | 0 | 3 | 2.8314 | 76.9176 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
|
1,974 | 10.975674 | 10.975674 | 0.039925 | -1.79359 | 0.103661 | 643.64 | 598.28 | 643.279982 | 256 | 0 | 0.183475 | -0.393609 | 0.393609 | 0.183475 | 0.568182 | 1.068182 | 1.613636 | 16.635215 | 9.860782 | 2.51826 | -2.493459 | 2.282706 | -2.73789 | 5.220421 | -0.274713 | 3.004733 | 1.421057 | 964.362797 | 32.618073 | 23.706847 | 23.706847 | 20.745728 | 14.33502 | 14.33502 | 11.659589 | 11.659589 | 8.825438 | 8.825438 | 6.151457 | 6.151457 | -1.02 | 2,893,816,093.277381 | 35.827239 | 14.816307 | 6.964552 | 251.100195 | 85.912234 | 79.599433 | 6.290027 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 6.07602 | 12.496842 | 0 | 50.091976 | 80.595445 | 0 | 0 | 15.950366 | 0 | 123.084526 | 19.820646 | 11.649125 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 202.366291 | 14.210589 | 0 | 6.923737 | 11.649125 | 0 | 0 | 0 | 326.77 | 135.981435 | 66.384856 | 0 | 5.573105 | 0 | 0 | 12.999757 | 0 | 0 | 15.950366 | 14.210589 | 16.604457 | 0 | 0 | 141.66576 | 0.039925 | 0 | -4.669121 | -21.629859 | -0.511162 | 0 | 0.92 | 44 | 16 | 19 | 1 | 3 | 4 | 0 | 0 | 0 | 19 | 16 | 19 | 9 | 0 | 3 | 3 | 4 | -9.4185 | 141.8365 | 0 | 13 | 13 | 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 | 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 |
CC1C(C(C(C(O1)NC2C(OC(C(C2O)O)NC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
|
1,975 | 11.346694 | 11.346694 | 0.094016 | 0.094016 | 0.188935 | 365.989 | 329.701 | 365.248542 | 142 | 0 | 0.219545 | -0.354909 | 0.354909 | 0.219545 | 0.8 | 1.32 | 1.84 | 35.495663 | 10.162764 | 1.971016 | -2.001172 | 2.010712 | -2.241877 | 6.176516 | -0.120557 | 2.621433 | 3.442098 | 410.250282 | 18.426593 | 15.890296 | 16.646225 | 12.30806 | 9.734919 | 10.269441 | 6.019671 | 6.397635 | 3.648797 | 3.837779 | 2.216467 | 2.310958 | -1.28 | 285,342.938546 | 23.72 | 20.764014 | 20.676079 | 159.659274 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 11.60094 | 68.373541 | 44.945751 | 18.845581 | 0 | 4.794537 | 17.50812 | 0 | 5.316789 | 0 | 71.131953 | 12.42476 | 48.608161 | 0 | 0 | 5.316789 | 0 | 0 | 11.60094 | 18.33194 | 4.794537 | 0 | 71.131953 | 48.608161 | 0 | 0 | 0 | 29.1 | 0 | 4.794537 | 0 | 5.90718 | 18.845581 | 32.104108 | 25.683286 | 0 | 0 | 60.848687 | 11.60094 | 0 | 5.513556 | 11.346694 | 2.770175 | 0 | 0.569129 | 0 | 28.280356 | 2.797868 | 0 | 0.590909 | 25 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 16 | 0 | 0 | 0 | 0 | 6.4871 | 112.1337 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCl
|
1,976 | 11.822073 | 11.822073 | 0.084862 | -0.670239 | 0.571014 | 336.432 | 308.208 | 336.204907 | 134 | 0 | 0.223858 | -0.49008 | 0.49008 | 0.223858 | 1.291667 | 2 | 2.583333 | 16.489957 | 10.098766 | 2.130401 | -2.165348 | 2.23621 | -2.348071 | 5.989692 | -0.115756 | 2.511421 | 2.730091 | 557.949784 | 18.11252 | 14.887137 | 14.887137 | 11.328606 | 8.321366 | 8.321366 | 6.093078 | 6.093078 | 3.312624 | 3.312624 | 2.07592 | 2.07592 | -1.92 | 131,163.983969 | 20.12529 | 10.050999 | 7.103162 | 143.141256 | 20.476968 | 18.46036 | 5.783245 | 5.90718 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 20.771212 | 31.54366 | 24.694805 | 5.563451 | 19.432465 | 17.377811 | 0 | 5.316789 | 0 | 52.682399 | 18.468427 | 23.762553 | 0 | 5.749512 | 15.37044 | 5.687386 | 5.749512 | 0 | 42.094398 | 4.794537 | 0 | 50.894581 | 18.199101 | 0 | 0 | 0 | 87.66 | 6.103966 | 14.695602 | 0 | 24.339147 | 29.965928 | 6.420822 | 6.923737 | 18.199101 | 20.771212 | 10.633577 | 4.736863 | 5.576467 | 0 | 23.475225 | 15.766019 | 0.945685 | 0.154468 | 5.205846 | 0.521819 | 7.854471 | 0 | 0.555556 | 24 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 3 | 6 | 10 | 0 | 0 | 0 | 1 | 2.3655 | 94.6247 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
|
1,977 | 10.747545 | 10.747545 | 0.130787 | -0.130787 | 0.539519 | 169.224 | 154.104 | 169.110279 | 68 | 0 | 0.302457 | -0.460899 | 0.460899 | 0.302457 | 1.416667 | 2.083333 | 2.5 | 16.543682 | 9.857119 | 2.352417 | -2.432902 | 2.288174 | -2.51289 | 5.657631 | -0.155507 | 2.047835 | 1.946157 | 184.967557 | 8.552042 | 7.453945 | 7.453945 | 5.75402 | 4.650712 | 4.650712 | 3.785923 | 3.785923 | 2.913502 | 2.913502 | 2.257512 | 2.257512 | -0.57 | 729.029302 | 8.047715 | 3.052902 | 1.459226 | 72.682027 | 4.736863 | 6.103966 | 0 | 0 | 0 | 5.969305 | 9.694447 | 0 | 0 | 0 | 0 | 31.849062 | 13.468494 | 0 | 9.5314 | 5.969305 | 0 | 4.89991 | 5.917906 | 25.869347 | 19.634269 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.607451 | 9.5314 | 5.917906 | 19.76538 | 0 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 12.073272 | 5.917906 | 6.544756 | 32.854893 | 0 | 0 | 4.89991 | 4.736863 | 5.244491 | 0 | 13.130092 | 0 | 0 | 0.507083 | 0 | 2.597778 | 4.85389 | 0 | 0.888889 | 12 | 0 | 3 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 0 | 3 | 1 | 0 | 3 | 3 | 3 | 0.6437 | 44.718 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1CN2CCC1CC2
|
1,978 | 11.430163 | 11.430163 | 0.704088 | -1.308326 | 0.444243 | 258.182 | 248.102 | 258.037567 | 98 | 0 | 0.351667 | -0.450707 | 0.450707 | 0.351667 | 0.888889 | 1.222222 | 1.5 | 16.693054 | 10.100898 | 2.60806 | -2.117317 | 2.318488 | -2.356883 | 5.877645 | -0.173084 | 2.671223 | 2.155413 | 387.593617 | 13.447229 | 9.575387 | 9.575387 | 8.396755 | 5.153152 | 5.153152 | 3.863071 | 3.863071 | 2.47553 | 2.47553 | 1.860835 | 1.860835 | -2.12 | 10,647.495966 | 12.339895 | 4.280094 | 2.006016 | 101.112337 | 18.947452 | 0 | 12.207933 | 12.207933 | 0 | 23.877221 | 9.589074 | 9.589074 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 38.125601 | 23.877221 | 0 | 0 | 0 | 38.26334 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.293087 | 38.125601 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 105.2 | 48.293087 | 19.178149 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 18.947452 | 19.102608 | 0 | 44.49796 | 0 | 0 | -3.065857 | 0 | -4.758781 | 2.22407 | 0 | 0.6 | 18 | 0 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 0 | 8 | 2 | 0 | 2 | 2 | 2 | -1.2994 | 50.868 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1C2C(C(C(=O)O2)OC(=O)C)OC1=O
|
1,979 | 13.155765 | 13.155765 | 0.176906 | -1.23881 | 0.619257 | 415.829 | 397.685 | 415.082265 | 150 | 0 | 0.341344 | -0.496743 | 0.496743 | 0.341344 | 1.103448 | 1.793103 | 2.413793 | 35.495692 | 10.080002 | 2.223348 | -2.07925 | 2.30615 | -2.161284 | 6.302442 | -0.154112 | 2.968959 | 2.091029 | 1,100.551965 | 21.129028 | 15.769299 | 16.525228 | 13.81177 | 8.671015 | 9.048979 | 6.325698 | 6.762134 | 4.513897 | 4.765874 | 3.133379 | 3.259367 | -3.32 | 3,012,602.811274 | 20.415177 | 8.362703 | 4.245944 | 170.953045 | 14.580253 | 5.749512 | 6.606882 | 0 | 5.90718 | 11.938611 | 14.156174 | 4.794537 | 0 | 0 | 11.60094 | 54.951758 | 21.666237 | 19.04732 | 28.963865 | 40.349655 | 0 | 4.5671 | 0 | 13.344559 | 13.71668 | 64.308034 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 41.236097 | 20.746759 | 6.923737 | 21.615368 | 42.464569 | 5.022633 | 10.902925 | 0 | 94.83 | 18.545493 | 14.383612 | 0 | 12.328001 | 38.495901 | 0 | 11.676897 | 49.388307 | 0 | 0 | 26.181193 | 11.534485 | 5.910267 | 35.925308 | 9.859075 | 2.158877 | -1.651269 | 11.695788 | -0.176906 | 1.003623 | 1.51853 | 0.190476 | 29 | 1 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 1 | 8 | 6 | 0 | 0 | 0 | 3 | 3.47052 | 106.7063 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
|
1,980 | 11.169907 | 11.169907 | 0.347654 | -2.920139 | 0.668589 | 183.169 | 173.089 | 183.011901 | 60 | 0 | 0.352176 | -0.309091 | 0.352176 | 0.309091 | 1.7 | 2.2 | 2.3 | 32.73407 | 10.784979 | 2.197069 | -2.113807 | 2.526007 | -2.146868 | 8.553294 | -0.116925 | 1.866612 | 4.074119 | 163.885639 | 8.198671 | 6.080207 | 7.791131 | 4.537823 | 2.54195 | 5.99655 | 1.530606 | 6.017041 | 0.775094 | 4.488507 | 0.358655 | 2.182705 | 0.01 | 111.996704 | 10.01 | 4.007779 | 3.247087 | 63.963181 | 4.523747 | 0 | 0 | 5.90718 | 0 | 6.721419 | 14.446881 | 0 | 0 | 0 | 11.381725 | 6.255769 | 14.033535 | 0 | 13.883333 | 24.010323 | 0 | 5.087295 | 0 | 6.923737 | 13.365567 | 0 | 0 | 0 | 5.087295 | 0 | 0 | 18.103144 | 19.272746 | 13.883333 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 55.4 | 6.721419 | 9.359585 | 0 | 5.90718 | 0 | 11.381725 | 14.033535 | 6.255769 | 0 | 9.611042 | 0 | 15.754259 | 1.001944 | 10.400486 | 2.212963 | 0 | -0.347654 | 0 | 1.611327 | -1.626597 | 1.298827 | 0.75 | 10 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 6 | 3 | 0 | 0 | 0 | 0 | 1.24 | 41.9472 | 0 | 0 | 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 | 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 |
CC(=O)NP(=O)(OC)SC
|
1,981 | 10.524469 | 10.524469 | 0.115102 | -0.115102 | 0.595026 | 151.165 | 142.093 | 151.063329 | 58 | 0 | 0.220747 | -0.507964 | 0.507964 | 0.220747 | 1.363636 | 1.909091 | 2.363636 | 16.254689 | 10.280191 | 1.928036 | -1.994554 | 2.125248 | -2.044011 | 5.880955 | -0.113736 | 1.929127 | 2.736298 | 253.299498 | 8.267585 | 6.164863 | 6.164863 | 5.181541 | 3.249098 | 3.249098 | 2.22806 | 2.22806 | 1.187673 | 1.187673 | 0.748027 | 0.748027 | -1.51 | 285.510741 | 7.595374 | 3.053138 | 2.292304 | 64.666905 | 10.423316 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 24.265468 | 12.611123 | 0 | 9.901065 | 11.594566 | 0 | 0 | 0 | 6.923737 | 5.316789 | 24.265468 | 0 | 5.749512 | 5.316789 | 5.687386 | 5.749512 | 0 | 11.013707 | 4.794537 | 0 | 6.923737 | 24.265468 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 11.656692 | 5.687386 | 0 | 19.056471 | 12.132734 | 0 | 5.316789 | 5.106527 | 0 | 0 | 10.524469 | 11.460033 | 0.690093 | 0.078511 | 6.309537 | 0 | 1.437358 | 0 | 0.125 | 11 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 1.3506 | 42.4105 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=CC=C(C=C1)O
|
1,982 | 11.845648 | 11.845648 | 0.095775 | -0.643169 | 0.664198 | 271.272 | 258.168 | 271.084458 | 102 | 0 | 0.346812 | -0.507053 | 0.507053 | 0.346812 | 1.05 | 1.7 | 2.3 | 16.536521 | 10.179626 | 2.121414 | -2.066568 | 2.202469 | -2.088312 | 5.93585 | -0.113742 | 2.405903 | 2.085162 | 634.576703 | 14.535169 | 10.790761 | 10.790761 | 9.558551 | 5.938821 | 5.938821 | 4.112232 | 4.112232 | 2.509197 | 2.509197 | 1.617842 | 1.617842 | -2.82 | 31,575.077211 | 13.607942 | 5.880451 | 3.351087 | 115.364009 | 15.160179 | 17.062475 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 12.132734 | 36.398202 | 12.611123 | 0 | 19.432465 | 17.563871 | 0 | 0 | 0 | 6.923737 | 5.316789 | 54.094388 | 0 | 11.499024 | 10.053652 | 5.687386 | 11.499024 | 0 | 16.983012 | 4.794537 | 0 | 17.281726 | 48.530937 | 0 | 0 | 0 | 75.63 | 5.969305 | 14.695602 | 0 | 17.220143 | 11.436898 | 0 | 19.056471 | 36.398202 | 0 | 5.316789 | 4.736863 | 5.129591 | 0 | 22.71973 | 12.160569 | 0.706754 | -0.625878 | 12.500387 | 0 | 1.408846 | 0 | 0.066667 | 20 | 2 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 2 | 5 | 3 | 0 | 0 | 0 | 2 | 2.5698 | 73.811 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
|
1,983 | 10.943048 | 10.943048 | 0.009508 | -4.984059 | 0.40517 | 275.092 | 265.012 | 274.977494 | 82 | 0 | null | null | null | null | 1.4 | 2 | 2.466667 | null | null | null | null | null | null | null | null | 2.055164 | 3.1668 | 438.658211 | 11.637828 | 7.837402 | 9.713978 | 6.803549 | 3.971946 | 7.354804 | 2.926667 | 6.292938 | 1.627186 | 3.622183 | 0.994981 | 2.182494 | -1.231558 | 1,370.794653 | 11.841071 | 4.09985 | 3.12456 | 88.551706 | 0 | 0 | 0 | 0 | 0 | 88.139396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21.831903 | 30.118354 | 0 | 0 | 0 | 6.923737 | 5.316789 | 18.199101 | 0 | 5.749512 | 9.66798 | 5.687386 | 5.749512 | 0 | 33.377653 | 8.534026 | 0 | 6.923737 | 18.199101 | 0 | 0 | 0 | 106.86 | 20.079776 | 13.640554 | 0 | 15.78809 | 0 | 18.199101 | 6.923737 | 0 | 0 | 5.316789 | 8.191349 | 28.575636 | -4.984059 | 10.715039 | 11.551652 | -0.009508 | -0.668191 | 3.317849 | 0 | 1.230749 | 0 | 0.125 | 15 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 4 | 7 | 2 | 0 | 0 | 0 | 1 | -1.0884 | 52.9226 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O
|
1,984 | 10.704978 | 10.704978 | 0.107894 | -3.824175 | 0.631859 | 222.251 | 216.203 | 221.988132 | 72 | 0 | 0.266854 | -0.300746 | 0.300746 | 0.266854 | 1.538462 | 2.153846 | 2.538462 | 32.247988 | 10.716643 | 2.145479 | -1.900295 | 2.173443 | -2.110221 | 7.907717 | -0.11374 | 2.320161 | 2.938691 | 422.352468 | 10.060478 | 6.513019 | 8.146012 | 5.892865 | 3.032746 | 5.395562 | 2.099318 | 4.811974 | 0.932817 | 3.08151 | 0.525847 | 1.90536 | -1.06 | 682.127277 | 10.023752 | 3.358499 | 2.716736 | 78.021451 | 5.316789 | 0 | 0 | 15.378394 | 10.023291 | 0 | 4.794537 | 13.556771 | 0 | 10.197364 | 11.336786 | 0 | 6.923737 | 0 | 13.212334 | 32.398815 | 0 | 10.197364 | 5.138974 | 11.263393 | 5.316789 | 0 | 0 | 0 | 10.455762 | 5.131558 | 0 | 11.336786 | 24.52234 | 14.817828 | 0 | 6.923737 | 4.339656 | 0 | 0 | 0 | 115.04 | 10.023291 | 13.212334 | 0 | 15.378394 | 11.336786 | 0 | 6.923737 | 0 | 0 | 15.514152 | 5.138974 | 21.087039 | 0.701019 | 10.519173 | 13.841022 | 0 | -0.349889 | 0 | 0 | 1.275813 | -3.824175 | 0.25 | 13 | 3 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 2 | 9 | 2 | 0 | 0 | 0 | 1 | -0.8561 | 45.5859 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
1,985 | 11.140062 | 11.140062 | 0.130841 | -0.349649 | 0.266925 | 467.961 | 441.753 | 467.183651 | 172 | 0 | 0.302189 | -0.46392 | 0.46392 | 0.302189 | 1.151515 | 1.909091 | 2.606061 | 35.495692 | 10.022972 | 2.142713 | -2.175006 | 2.347329 | -2.221103 | 6.326425 | -0.14095 | 2.781059 | 1.891314 | 1,139.153869 | 23.794318 | 18.532459 | 19.288388 | 15.867412 | 10.426676 | 10.804641 | 7.211739 | 7.618939 | 4.740518 | 5.06013 | 3.217202 | 3.372547 | -3.72 | 19,761,315.531336 | 23.932959 | 11.235532 | 6.629037 | 196.974345 | 16.204198 | 18.112131 | 0 | 5.948339 | 0 | 5.969305 | 9.80345 | 4.983979 | 4.983979 | 5.11425 | 60.146132 | 29.680459 | 12.487189 | 23.806074 | 9.5314 | 35.023834 | 0 | 14.97687 | 10.337503 | 26.813052 | 24.618973 | 64.810949 | 0 | 11.126903 | 11.467335 | 17.453588 | 0 | 11.60094 | 34.097813 | 22.496978 | 0 | 25.104854 | 58.86844 | 5.022633 | 11.126903 | 0 | 132.08 | 0 | 4.794537 | 0 | 24.342389 | 35.783806 | 16.820831 | 6.923737 | 17.141647 | 43.32194 | 20.30546 | 27.805138 | 5.064792 | 6.387802 | 19.527362 | 10.855833 | 15.564937 | 0.069754 | 15.13284 | 0.63168 | 4.376111 | 0 | 0.26087 | 33 | 4 | 9 | 0 | 0 | 0 | 2 | 1 | 3 | 8 | 2 | 10 | 9 | 0 | 0 | 0 | 3 | 4.5878 | 128.6818 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN(CCOC(=O)C)CC3=CC=CC=C3
|
1,986 | 11.95265 | 11.95265 | 0.03714 | -0.130448 | 0.586581 | 269.772 | 249.612 | 269.118257 | 100 | 0 | 0.243316 | -0.360941 | 0.360941 | 0.243316 | 1.388889 | 2.111111 | 2.666667 | 35.495663 | 10.048246 | 2.186931 | -2.254757 | 2.257425 | -2.350473 | 6.290172 | -0.116946 | 2.39437 | 3.143929 | 406.780507 | 13.543606 | 11.202153 | 11.958082 | 8.650596 | 6.177514 | 6.712037 | 4.013494 | 4.280755 | 2.812019 | 3.04065 | 1.907208 | 2.051485 | -1.06 | 10,056.352616 | 14.999032 | 7.391222 | 3.466403 | 113.689107 | 4.736863 | 12.61082 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 11.60094 | 25.122838 | 31.395199 | 6.606882 | 5.687386 | 9.5314 | 23.195506 | 0 | 0 | 0 | 27.192033 | 24.117612 | 29.326004 | 0 | 0 | 4.89991 | 5.687386 | 0 | 11.60094 | 25.124882 | 15.952222 | 6.923737 | 24.974377 | 18.199101 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 18.518 | 6.606882 | 23.235111 | 0 | 4.89991 | 32.046576 | 6.923737 | 16.337803 | 5.373971 | 5.676669 | 13.58228 | 0 | 3.124805 | -0.167588 | 6.02722 | 0.870242 | 6.790179 | 0 | 0.5 | 18 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 4 | 6 | 0 | 0 | 0 | 1 | 3.12322 | 75.256 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C
|
1,987 | 12.108549 | 12.108549 | 0.031517 | -3.926081 | 0.830574 | 324.402 | 304.242 | 324.114378 | 120 | 0 | 0.32841 | -0.33459 | 0.33459 | 0.32841 | 1.045455 | 1.636364 | 2.181818 | 32.233272 | 9.956633 | 2.207123 | -2.222867 | 2.171319 | -2.445854 | 7.896647 | 0.101279 | 2.473508 | 1.998358 | 646.62495 | 16.164926 | 12.463527 | 13.280023 | 10.381847 | 7.326369 | 8.809532 | 5.494458 | 7.17686 | 3.738596 | 5.085488 | 2.511543 | 3.42678 | -1.89 | 72,463.896714 | 16.479991 | 6.913152 | 4.300875 | 129.893595 | 5.316789 | 0 | 5.783245 | 0 | 10.023291 | 6.031115 | 4.794537 | 17.934429 | 0 | 0 | 31.395199 | 31.898115 | 11.605292 | 4.895483 | 18.006871 | 21.837651 | 0 | 10.038883 | 0 | 49.96517 | 0 | 29.82892 | 0 | 0 | 10.038883 | 4.794537 | 0 | 0 | 26.273997 | 10.023291 | 0 | 49.385834 | 29.160952 | 0 | 0 | 0 | 92.34 | 16.054406 | 18.006871 | 0 | 16.720569 | 5.563451 | 32.104108 | 31.189205 | 0 | 4.722095 | 5.316789 | 0 | 26.222893 | 0 | 22.951087 | 2.691009 | 0.421858 | -0.146344 | 4.803501 | 4.996585 | 1.402158 | -3.926081 | 0.466667 | 22 | 2 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 2 | 7 | 4 | 1 | 0 | 1 | 2 | 2.2098 | 82.1727 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2
|
1,988 | 9.451389 | 9.451389 | 0.439815 | -0.439815 | 0.301333 | 75.067 | 70.027 | 75.032028 | 30 | 0 | 0.239711 | -0.288644 | 0.288644 | 0.239711 | 2 | 2.2 | 2.2 | 16.466627 | 10.776786 | 1.742329 | -1.783928 | 1.443251 | -2.122914 | 5.707505 | -0.126375 | 1.378783 | 2.847379 | 42.912609 | 4.284457 | 2.855462 | 2.855462 | 2.270056 | 1.177731 | 1.177731 | 0.66799 | 0.66799 | 0.157447 | 0.157447 | 0 | 0 | -0.57 | 9.651484 | 4.43 | 1.721545 | 3.43 | 29.56385 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 10.00179 | 5.480097 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 10.00179 | 5.90718 | 0 | 5.480097 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 11.114433 | 4.794537 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 49.33 | 5.90718 | 4.794537 | 0 | 0 | 0 | 0 | 12.403834 | 0 | 0 | 0 | 5.207253 | 0 | 0 | 9.451389 | 7.543981 | 1.388889 | -0.439815 | 0 | 0 | 1.222222 | 0 | 0.5 | 5 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | -0.4883 | 15.6032 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NO
|
1,989 | 13.349987 | 13.349987 | 0.01853 | -1.329634 | 0.092033 | 643.823 | 586.367 | 643.415628 | 260 | 0 | 0.305555 | -0.481158 | 0.481158 | 0.305555 | 0.555556 | 0.955556 | 1.355556 | 16.368995 | 9.947425 | 2.332978 | -2.305454 | 2.144506 | -2.585719 | 5.920246 | -0.140093 | 2.87106 | 5.539773 | 1,001.937084 | 35.178916 | 28.470411 | 28.470411 | 20.651458 | 15.710233 | 15.710233 | 13.367633 | 13.367633 | 7.138778 | 7.138778 | 4.771655 | 4.771655 | -3.26 | 757,793,255.530673 | 41.74 | 19.984721 | 16.572601 | 266.788659 | 41.903525 | 18.125522 | 0 | 29.535899 | 0 | 5.969305 | 28.767223 | 0 | 0 | 0 | 55.389898 | 43.437005 | 6.923737 | 37.133258 | 44.086805 | 35.505204 | 0 | 26.583943 | 23.671624 | 137.337795 | 0 | 0 | 0 | 0 | 26.583943 | 0 | 0 | 0 | 93.241923 | 28.767223 | 23.671624 | 94.920658 | 0 | 0 | 0 | 0 | 223.26 | 84.856804 | 38.980278 | 0 | 29.578804 | 12.841643 | 0 | 13.847474 | 27.694949 | 27.694949 | 26.583943 | 5.106527 | 0 | 0 | 74.562112 | 43.472326 | 0 | -4.481081 | -4.594146 | -3.011391 | 17.218846 | 0 | 0.806452 | 45 | 8 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 8 | 14 | 20 | 0 | 0 | 0 | 0 | 0.441 | 168.4709 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 0 | 5 | 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 | 0 |
CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O
|
1,990 | 13.33775 | 13.33775 | 0.122295 | -1.661751 | 0.097996 | 675.648 | 638.352 | 675.238786 | 260 | 0 | 0.335961 | -0.481229 | 0.481229 | 0.335961 | 0.729167 | 1.291667 | 1.833333 | 16.393815 | 10.006061 | 2.335861 | -2.272825 | 2.208331 | -2.590285 | 6.013934 | -0.141623 | 2.951597 | 2.268787 | 1,635.216381 | 36.2918 | 26.448703 | 26.448703 | 22.368897 | 14.56441 | 14.56441 | 11.182511 | 11.182511 | 6.830104 | 6.830104 | 4.504458 | 4.504458 | -5.81 | 6,956,625,810.504563 | 38.373084 | 17.202307 | 11.844438 | 272.16738 | 46.320676 | 29.750383 | 0 | 29.535899 | 0 | 23.533502 | 38.356297 | 4.794537 | 0 | 0 | 13.847474 | 36.95865 | 36.550903 | 12.841643 | 58.093031 | 64.100445 | 0 | 21.267154 | 5.917906 | 77.545599 | 5.316789 | 40.249043 | 0 | 0 | 32.209529 | 5.687386 | 0 | 0 | 86.93076 | 38.356297 | 12.841643 | 52.01795 | 33.477156 | 0 | 10.969244 | 0 | 287.61 | 108.837957 | 48.257362 | 0 | 11.270406 | 10.949676 | 6.923737 | 32.046576 | 12.990104 | 0 | 26.583943 | 14.630206 | 5.155174 | 0 | 109.772616 | 39.687115 | 0.264362 | -9.788533 | -0.644569 | -2.83983 | 5.726999 | 0 | 0.433333 | 48 | 8 | 18 | 0 | 0 | 0 | 1 | 1 | 2 | 10 | 8 | 18 | 17 | 0 | 0 | 0 | 2 | -0.53078 | 165.4609 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 8 | 5 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
|
1,991 | 10.510845 | 10.510845 | 0.006944 | -0.202824 | 0.447248 | 160.237 | 142.093 | 160.133205 | 66 | 0 | 0.302607 | -0.456849 | 0.456849 | 0.302607 | 1.454545 | 1.909091 | 2.181818 | 16.542231 | 10.332855 | 2.147072 | -2.263458 | 1.980616 | -2.41234 | 5.656025 | -0.872691 | 1.534524 | 3.694259 | 137.517709 | 9.068914 | 8.048167 | 8.048167 | 4.810349 | 3.787418 | 3.787418 | 3.892948 | 3.892948 | 1.17198 | 1.17198 | 1.091915 | 1.091915 | -0.57 | 108.95123 | 10.43 | 3.715479 | 7.325448 | 68.538718 | 9.219894 | 12.648723 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 6.923737 | 6.923737 | 21.143016 | 14.014431 | 5.969305 | 0 | 0 | 0 | 19.951441 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44.244075 | 9.5314 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 12.073272 | 0 | 11.027787 | 6.923737 | 0 | 6.923737 | 21.143016 | 4.736863 | 5.785602 | 0 | 10.510845 | 0 | 0 | -0.202824 | 0 | 0.006944 | 4.191111 | 6.208322 | 0.875 | 11 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0.6442 | 44.1274 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C[N+](C)(C)C)OC(=O)C
|
1,992 | 11.026953 | 11.026953 | 0.313456 | -0.988773 | 0.386521 | 367.555 | 334.291 | 367.218115 | 142 | 0 | 0.326568 | -0.479695 | 0.479695 | 0.326568 | 0.96 | 1.52 | 2.04 | 32.166492 | 10.066439 | 2.169563 | -2.115459 | 2.125771 | -2.409988 | 7.990132 | -0.140337 | 2.489068 | 4.065105 | 517.034307 | 19.242276 | 16.224 | 17.040497 | 11.718122 | 8.742681 | 9.897382 | 6.588583 | 7.663498 | 3.632489 | 4.603894 | 2.146008 | 3.146073 | -1.49 | 141,871.874231 | 23.51 | 13.761797 | 14.550767 | 156.394592 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 11.761885 | 0 | 34.947374 | 53.378235 | 18.429444 | 0 | 14.695602 | 23.63837 | 0 | 5.316789 | 0 | 66.343813 | 11.505707 | 34.947374 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 34.53056 | 9.589074 | 0 | 60.301972 | 34.947374 | 0 | 0 | 0 | 66.4 | 12.011146 | 9.589074 | 0 | 5.90718 | 5.752854 | 31.43614 | 35.404936 | 0 | 0 | 51.239798 | 5.106527 | 0 | 1.519716 | 21.994452 | 11.483132 | 4.110417 | -0.162811 | -0.817041 | 10.999911 | 9.872223 | 0 | 0.6 | 25 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 12 | 0 | 0 | 0 | 0 | 4.7281 | 107.9785 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)C
|
1,993 | 10.565656 | 10.565656 | 0.261991 | -0.973241 | 0.654599 | 173.212 | 158.092 | 173.105193 | 70 | 0 | 0.325705 | -0.479717 | 0.479717 | 0.325705 | 1.416667 | 1.916667 | 2.166667 | 16.368228 | 10.041189 | 2.183637 | -2.141999 | 2.038934 | -2.398966 | 5.814776 | -0.141536 | 1.831372 | 4.044711 | 177.141786 | 9.723615 | 7.625517 | 7.625517 | 5.430428 | 3.930402 | 3.930402 | 3.220896 | 3.220896 | 1.382696 | 1.382696 | 0.938245 | 0.938245 | -1.06 | 249.066526 | 10.94 | 4.744526 | 4.709165 | 71.960986 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 12.338728 | 6.923737 | 0 | 14.695602 | 11.876485 | 0 | 5.316789 | 5.917906 | 33.233874 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 23.024853 | 9.589074 | 5.917906 | 27.192033 | 0 | 0 | 0 | 0 | 66.4 | 12.011146 | 9.589074 | 0 | 11.825086 | 6.420822 | 0 | 6.923737 | 0 | 13.847474 | 5.316789 | 5.106527 | 0 | 0 | 21.121396 | 11.028472 | 0 | -1.013981 | -0.747685 | 0.467176 | 5.144622 | 0 | 0.75 | 12 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 0 | 0.6218 | 44.6955 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C(=O)O)NC(=O)C
|
1,994 | 10.657167 | 10.657167 | 0.1775 | -0.97287 | 0.386482 | 190.219 | 174.091 | 190.107384 | 76 | 0 | 0.312978 | -0.480948 | 0.480948 | 0.312978 | 1.384615 | 1.846154 | 2.076923 | 16.558621 | 10.303711 | 2.286517 | -2.312372 | 2.089665 | -2.480398 | 5.689061 | -0.915706 | 1.808755 | 4.368735 | 190.679791 | 10.646264 | 8.403629 | 8.403629 | 5.731069 | 3.933323 | 3.933323 | 3.778183 | 3.778183 | 1.515193 | 1.515193 | 0.814598 | 0.814598 | -1.1 | 318.340959 | 11.9 | 4.225739 | 5.188324 | 77.494474 | 9.84339 | 6.420822 | 0 | 6.227901 | 0 | 11.938611 | 14.072105 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 21.143016 | 23.915496 | 11.938611 | 0 | 0 | 0 | 19.57246 | 21.143016 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.899086 | 14.325937 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 63.6 | 18.166512 | 9.589074 | 0 | 10.903852 | 0 | 0 | 6.923737 | 21.143016 | 0 | 0 | 9.84339 | 5.161667 | 0 | 21.093745 | 8.558817 | 0 | -1.431852 | 0 | -0.80713 | 1.268364 | 5.323056 | 0.75 | 13 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 5 | 4 | 0 | 0 | 0 | 0 | 0.0565 | 45.8392 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC(CC(=O)O)[N+](C)(C)C
|
1,995 | 12.575029 | 12.575029 | 0.013374 | -0.992075 | 0.204787 | 806.987 | 740.459 | 806.445257 | 322 | 0 | 0.330661 | -0.459488 | 0.459488 | 0.330661 | 0.754386 | 1.385965 | 2 | 16.742098 | 9.429064 | 2.675354 | -2.635038 | 2.696937 | -2.621139 | 5.850035 | -0.335982 | 3.688088 | 0.818601 | 1,499.741514 | 40.603355 | 34.45603 | 34.45603 | 26.983877 | 21.725056 | 21.725056 | 19.318123 | 19.318123 | 16.153127 | 16.153127 | 13.09569 | 13.09569 | -1.72 | 3,647,276,146,515.095 | 41.990448 | 15.952839 | 7.647746 | 335.738909 | 58.321013 | 31.022748 | 18.87008 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 113.218325 | 37.677213 | 42.224849 | 67.910088 | 11.938611 | 0 | 0 | 34.501605 | 204.103078 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 124.482397 | 47.483978 | 34.501605 | 118.592283 | 11.649125 | 0 | 0 | 0 | 188.9 | 85.376134 | 30.015184 | 0 | 54.00153 | 18.442694 | 63.360499 | 6.923737 | 19.923495 | 6.923737 | 13.847474 | 37.894904 | 47.790303 | 0 | 23.498342 | 45.4311 | 0.189273 | 0.591044 | 0 | 1.759734 | 11.65687 | 0 | 0.906977 | 57 | 4 | 14 | 4 | 4 | 8 | 0 | 0 | 0 | 14 | 4 | 14 | 8 | 4 | 3 | 7 | 8 | 3.8181 | 200.7682 | 0 | 4 | 3 | 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 | 8 | 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 |
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O
|
1,996 | 13.436841 | 13.436841 | 0.049722 | -1.545368 | 0.147015 | 912.08 | 838.496 | 911.48785 | 364 | 0 | 0.309436 | -0.462225 | 0.462225 | 0.309436 | 0.890625 | 1.546875 | 2.109375 | 16.745307 | 9.820403 | 2.541616 | -2.506498 | 2.385739 | -2.663741 | 5.718118 | -0.344673 | 3.149638 | 2.123638 | 1,613.480873 | 48.050948 | 39.793396 | 39.793396 | 29.96658 | 22.182261 | 22.182261 | 18.130769 | 18.130769 | 11.467584 | 11.467584 | 8.707661 | 8.707661 | -3.78 | 11,595,683,791,051.725 | 54.552862 | 25.216707 | 16.276194 | 377.423599 | 62.169604 | 42.407043 | 24.787986 | 0 | 0 | 29.846526 | 23.972686 | 0 | 0 | 0 | 38.999272 | 72.040853 | 53.564296 | 30.774562 | 81.24238 | 36.132687 | 0 | 4.89991 | 17.753718 | 193.024911 | 21.205142 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 152.606875 | 76.135853 | 17.753718 | 107.762302 | 24.30408 | 0 | 0 | 0 | 218.19 | 133.365769 | 33.87375 | 0 | 31.601193 | 12.706982 | 0 | 27.881009 | 70.994283 | 20.771212 | 0 | 47.36863 | 61.16827 | 0 | 78.317747 | 11.597142 | -1.545368 | -4.224352 | -0.799998 | -4.428836 | 15.988671 | 4.84339 | 0.782609 | 64 | 1 | 18 | 0 | 3 | 3 | 0 | 0 | 0 | 18 | 1 | 18 | 14 | 0 | 2 | 2 | 3 | 4.155 | 228.9458 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 10 | 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 |
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)OC(=O)C)CC=O)C)OC(=O)C
|
1,997 | 11.883387 | 11.883387 | 0.399159 | -0.789925 | 0.851796 | 248.282 | 232.154 | 248.116092 | 96 | 0 | 0.327584 | -0.278011 | 0.327584 | 0.278011 | 1.111111 | 1.722222 | 2.222222 | 16.18829 | 9.956497 | 2.200585 | -2.139596 | 2.184132 | -2.429328 | 6.027317 | -0.121154 | 2.294972 | 2.692511 | 442.809396 | 13.543606 | 10.395953 | 10.395953 | 8.540913 | 5.715761 | 5.715761 | 3.871079 | 3.871079 | 2.452972 | 2.452972 | 1.64796 | 1.64796 | -2.17 | 8,528.117676 | 13.893171 | 6.537429 | 4.00892 | 105.570289 | 0 | 0 | 0 | 11.814359 | 0 | 6.031115 | 20.222652 | 4.794537 | 0 | 0 | 37.255573 | 11.984273 | 6.923737 | 5.917906 | 14.383612 | 17.845474 | 0 | 10.633577 | 0 | 26.186202 | 0 | 35.895287 | 0 | 0 | 10.633577 | 4.794537 | 0 | 0 | 17.845474 | 9.589074 | 0 | 31.749654 | 30.331835 | 0 | 0 | 0 | 75.27 | 23.76338 | 14.383612 | 0 | 0 | 6.420822 | 5.563451 | 6.923737 | 0 | 42.572361 | 5.316789 | 0 | 0 | 0 | 33.796876 | 4.145253 | 0.840856 | -1.319984 | 8.396246 | 0.572617 | 3.068135 | 0 | 0.307692 | 18 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 5 | 3 | 0 | 0 | 0 | 1 | 1.5525 | 66.8294 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CCC(C1=CC=CC=C1)C(=O)NC(=O)NC(=O)C
|
1,998 | 10.824614 | 10.824614 | 0.301343 | -1.019395 | 0.767674 | 207.229 | 194.125 | 207.089543 | 80 | 0 | 0.326046 | -0.479709 | 0.479709 | 0.326046 | 1.333333 | 1.933333 | 2.4 | 16.368228 | 10.064451 | 2.176825 | -2.122892 | 2.02769 | -2.406429 | 5.818085 | -0.141029 | 2.172681 | 2.670147 | 348.110484 | 11.259149 | 8.434919 | 8.434919 | 7.092224 | 4.631691 | 4.631691 | 3.28107 | 3.28107 | 1.958241 | 1.958241 | 1.295235 | 1.295235 | -1.84 | 2,042.32016 | 11.235988 | 5.143129 | 3.80618 | 87.923254 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 30.331835 | 5.563451 | 13.344559 | 0 | 14.695602 | 11.876485 | 0 | 5.316789 | 0 | 19.3864 | 0 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 23.024853 | 16.009896 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 66.4 | 12.011146 | 9.589074 | 0 | 5.90718 | 6.420822 | 5.563451 | 6.923737 | 0 | 30.331835 | 5.316789 | 5.106527 | 0 | 0 | 21.598989 | 11.258053 | 0.887639 | -1.354274 | 8.335103 | 0.301343 | 1.306481 | 0 | 0.272727 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 1 | 0.8184 | 55.3865 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC(CC1=CC=CC=C1)C(=O)O
|
1,999 | 13.479311 | 13.479311 | 0.046364 | -1.49483 | 0.154073 | 927.139 | 848.515 | 926.535134 | 372 | 0 | 0.309436 | -0.462225 | 0.462225 | 0.309436 | 0.861538 | 1.538462 | 2.123077 | 16.738538 | 9.820097 | 2.527382 | -2.500214 | 2.381712 | -2.655694 | 5.715786 | -0.343971 | 3.186267 | 1.715829 | 1,592.287155 | 48.335405 | 40.733134 | 40.733134 | 30.555897 | 23.058672 | 23.058672 | 18.974635 | 18.974635 | 12.925636 | 12.925636 | 9.797166 | 9.797166 | -2.88 | 28,770,897,213,079.477 | 54.722931 | 24.937761 | 15.311062 | 385.013733 | 72.176041 | 42.407043 | 24.974047 | 0 | 0 | 17.907916 | 14.383612 | 0 | 0 | 0 | 31.227818 | 93.907651 | 46.261578 | 42.982494 | 76.759833 | 24.194076 | 0 | 9.799819 | 11.835812 | 204.034092 | 35.300485 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 183.205879 | 66.546778 | 11.835812 | 100.335649 | 24.30408 | 0 | 0 | 0 | 207.52 | 121.799279 | 29.391204 | 0 | 30.905357 | 19.262465 | 12.706982 | 20.957272 | 46.690202 | 52.246899 | 4.89991 | 47.36863 | 62.068581 | 0 | 54.607122 | 23.595036 | -1.49483 | -2.811021 | -0.544347 | -1.928125 | 13.265478 | 8.992106 | 0.829787 | 65 | 2 | 18 | 0 | 4 | 4 | 0 | 0 | 0 | 18 | 2 | 18 | 13 | 0 | 3 | 3 | 4 | 3.4667 | 235.9806 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 10 | 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 |
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C
|
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