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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,000 | 11.072366 | 11.072366 | 0.262824 | -1.031962 | 0.760058 | 246.266 | 232.154 | 246.100442 | 94 | 0 | 0.326047 | -0.479709 | 0.479709 | 0.326047 | 1.388889 | 2.111111 | 2.777778 | 16.368238 | 10.051043 | 2.196908 | -2.119124 | 2.185884 | -2.40629 | 5.856592 | -0.14102 | 2.711575 | 2.255585 | 588.688811 | 13.120956 | 9.934919 | 9.934919 | 8.575387 | 5.625708 | 5.625708 | 4.154969 | 4.154969 | 2.774547 | 2.774547 | 1.96585 | 1.96585 | -2.3 | 14,189.673865 | 12.164699 | 4.912039 | 2.505043 | 103.814079 | 15.407295 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 18.199101 | 11.629819 | 30.444327 | 0 | 14.695602 | 22.77941 | 0 | 10.300767 | 0 | 19.3864 | 0 | 36.025763 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 28.008832 | 16.009896 | 0 | 12.487189 | 30.462312 | 0 | 10.902925 | 0 | 82.19 | 12.011146 | 9.589074 | 0 | 12.328001 | 0 | 16.466376 | 6.923737 | 6.196844 | 24.265468 | 10.300767 | 5.106527 | 0 | 0 | 25.120923 | 12.478685 | 1.839087 | -1.377109 | 6.751395 | 2.043005 | 1.31068 | 0 | 0.230769 | 18 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 5 | 4 | 0 | 0 | 0 | 2 | 1.2997 | 67.2432 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
|
2,001 | 11.294588 | 11.294588 | 0.265147 | -0.678976 | 0.739989 | 245.282 | 230.162 | 245.116427 | 94 | 0 | 0.239847 | -0.367878 | 0.367878 | 0.239847 | 1.388889 | 2.111111 | 2.777778 | 16.155623 | 10.045447 | 2.179457 | -2.13003 | 2.18467 | -2.444622 | 5.877228 | -0.12568 | 2.711575 | 2.255585 | 588.688811 | 13.120956 | 10.065055 | 10.065055 | 8.575387 | 5.690776 | 5.690776 | 4.2191 | 4.2191 | 2.819894 | 2.819894 | 1.988523 | 1.988523 | -2.3 | 14,189.673865 | 12.164699 | 4.912039 | 2.505043 | 104.359736 | 16.034435 | 6.041841 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 18.199101 | 11.629819 | 30.444327 | 0 | 9.589074 | 22.717284 | 0 | 10.300767 | 5.733667 | 19.3864 | 0 | 36.025763 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 22.840179 | 16.009896 | 0 | 12.487189 | 30.462312 | 0 | 10.902925 | 0 | 87.98 | 11.949021 | 9.589074 | 0 | 5.90718 | 6.420822 | 16.466376 | 6.923737 | 0 | 30.462312 | 10.300767 | 5.733667 | 0 | 0 | 25.439517 | 3.591139 | 7.241698 | -0.797109 | 7.101625 | 2.223561 | 1.366236 | 0 | 0.230769 | 18 | 4 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 5 | 4 | 0 | 0 | 0 | 2 | 0.7004 | 68.8018 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N
|
2,002 | 11.663696 | 11.663696 | 0.158298 | -0.701858 | 0.765512 | 251.282 | 234.146 | 251.115758 | 98 | 0 | 0.328471 | -0.507967 | 0.507967 | 0.328471 | 1.333333 | 1.944444 | 2.444444 | 16.533934 | 10.058656 | 2.204621 | -2.15875 | 2.114351 | -2.418895 | 5.830024 | -0.146734 | 2.306332 | 2.736963 | 413.50435 | 13.543606 | 10.472923 | 10.472923 | 8.524076 | 5.74228 | 5.74228 | 3.875729 | 3.875729 | 2.324775 | 2.324775 | 1.549234 | 1.549234 | -2.04 | 8,339.696931 | 14.022657 | 6.636206 | 4.447866 | 105.766683 | 15.160179 | 11.791353 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 12.132734 | 24.619923 | 13.344559 | 6.606882 | 19.432465 | 11.876485 | 0 | 5.316789 | 0 | 26.310137 | 6.606882 | 29.82892 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 29.631735 | 20.746759 | 0 | 19.410926 | 24.265468 | 0 | 0 | 0 | 75.63 | 12.011146 | 9.589074 | 0 | 18.263574 | 6.420822 | 5.563451 | 19.056471 | 19.056471 | 0 | 5.316789 | 9.84339 | 4.897802 | 0 | 22.712 | 11.719842 | 0.832966 | -0.584659 | 5.759828 | 0.332037 | 3.330184 | 0 | 0.384615 | 18 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 5 | 5 | 0 | 0 | 0 | 1 | 1.0025 | 66.0485 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
|
2,003 | 10.379443 | 10.379443 | 0.034042 | -0.755068 | 0.582802 | 173.212 | 158.092 | 173.105193 | 70 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.25 | 1.916667 | 2.416667 | 16.365148 | 10.172457 | 1.957061 | -1.995674 | 1.975847 | -2.201992 | 5.722037 | -0.136727 | 1.950023 | 3.007306 | 138.381963 | 9.397341 | 7.299244 | 7.299244 | 5.625898 | 4.088962 | 4.088962 | 2.687362 | 2.687362 | 1.441364 | 1.441364 | 0.842422 | 0.842422 | -1.06 | 331.503884 | 10.94 | 6.63784 | 8.94 | 71.960986 | 10.423316 | 0 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 6.420822 | 12.841643 | 19.889315 | 0 | 14.695602 | 11.876485 | 0 | 5.316789 | 0 | 32.607024 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 23.527769 | 9.589074 | 0 | 32.607024 | 0 | 0 | 0 | 0 | 66.4 | 5.969305 | 9.589074 | 0 | 12.328001 | 12.965578 | 12.841643 | 6.923737 | 0 | 0 | 5.316789 | 5.106527 | 0 | 0 | 20.449927 | 10.935779 | 0 | -0.78911 | 0 | 2.619474 | 2.117263 | 0 | 0.75 | 12 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 6 | 0 | 0 | 0 | 0 | 0.7675 | 44.7875 | 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 | 3 | 0 |
CC(=O)NCCCCCC(=O)O
|
2,004 | 10.949619 | 10.949619 | 0.346944 | -1.546329 | 0.622046 | 233.187 | 226.131 | 233.054889 | 86 | 0 | 0.394239 | -0.474082 | 0.474082 | 0.394239 | 1.352941 | 2.176471 | 2.823529 | 16.378331 | 10.164761 | 2.113967 | -2.022524 | 2.174849 | -2.21219 | 6.360334 | -0.147118 | 2.823184 | 2.233125 | 551.518786 | 12.250712 | 8.414752 | 8.414752 | 8.164704 | 4.547649 | 4.547649 | 3.075491 | 3.075491 | 1.918226 | 1.918226 | 1.204689 | 1.204689 | -2.77 | 10,821.264686 | 10.738034 | 4.390488 | 2.425062 | 94.658987 | 10.423316 | 0 | 0 | 5.824404 | 0 | 11.876485 | 4.794537 | 4.794537 | 5.213385 | 10.197364 | 12.132734 | 17.346119 | 11.250838 | 0 | 14.695602 | 17.563871 | 0 | 20.624134 | 0 | 0 | 5.316789 | 24.265468 | 0 | 11.387856 | 5.316789 | 5.687386 | 0 | 0 | 37.607146 | 9.589074 | 0 | 0 | 24.265468 | 0 | 11.387856 | 0 | 120.86 | 11.876485 | 9.589074 | 0 | 0 | 17.075242 | 0 | 0 | 24.265468 | 0 | 25.940922 | 5.106527 | 0 | 0 | 21.315125 | 23.889617 | 0.959851 | -2.290139 | 6.458879 | 0 | 0 | 0 | 0 | 17 | 3 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 8 | 2 | 0 | 0 | 0 | 2 | -0.1102 | 55.8792 | 1 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)NC(=O)C(=O)O)C2=NNN=N2
|
2,005 | 10.293957 | 10.293957 | 0.256204 | -1.11429 | 0.610242 | 178.575 | 171.519 | 178.01452 | 62 | 0 | 0.323974 | -0.47998 | 0.47998 | 0.323974 | 2 | 2.636364 | 3 | 35.495708 | 10.120625 | 2.304872 | -2.106901 | 2.144328 | -2.412093 | 6.65087 | -0.141412 | 2.336103 | 2.466274 | 205.904211 | 8.430721 | 5.528046 | 6.283975 | 5.109061 | 2.97574 | 3.353704 | 2.179553 | 2.615845 | 1.342471 | 1.565781 | 0.71699 | 0.908912 | -0.81 | 343.407079 | 8.288135 | 3.061389 | 1.812507 | 67.755007 | 15.677783 | 11.212708 | 6.103966 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 16.756653 | 0 | 6.420822 | 0 | 14.738653 | 22.741112 | 0 | 0 | 10.88938 | 18.566629 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 28.392507 | 9.632126 | 0 | 6.420822 | 5.155713 | 0 | 0 | 0 | 84.91 | 18.115113 | 4.794537 | 0 | 11.591688 | 0 | 0 | 0 | 0 | 0 | 9.993301 | 22.441135 | 0 | 5.432201 | 14.932429 | 12.045648 | 5.227469 | -1.11429 | -1.060185 | -0.35216 | 0 | 0 | 0.6 | 11 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | -0.2605 | 38.3892 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(ON=C1Cl)C(C(=O)O)N
|
2,006 | 13.916401 | 13.916401 | 0.005731 | -1.757518 | 0.228361 | 811.878 | 758.454 | 811.34152 | 316 | 0 | 0.315612 | -0.507159 | 0.507159 | 0.315612 | 0.896552 | 1.568966 | 2.206897 | 16.737841 | 9.666626 | 2.534422 | -2.478601 | 2.537927 | -2.578839 | 6.300933 | -0.324294 | 3.165125 | 1.134501 | 1,938.826948 | 41.954572 | 33.707044 | 33.707044 | 27.469491 | 19.886325 | 19.886325 | 16.276218 | 16.276218 | 12.433723 | 12.433723 | 9.272312 | 9.272312 | -3.84 | 3,751,627,947,474.496 | 42.289538 | 16.312752 | 7.473126 | 335.785279 | 58.48406 | 35.728829 | 30.43657 | 5.783245 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 19.056471 | 58.983563 | 54.836303 | 48.253617 | 72.762299 | 23.31904 | 0 | 4.89991 | 0 | 145.378521 | 21.205142 | 57.646177 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 136.986971 | 42.747115 | 0 | 121.211534 | 24.265468 | 0 | 0 | 0 | 217.05 | 102.151621 | 39.604258 | 0 | 70.889081 | 12.841643 | 0 | 31.375266 | 27.694949 | 18.995254 | 0 | 33.158041 | 42.633746 | 0 | 55.013223 | 45.86436 | -2.494881 | -4.594986 | 5.106163 | -6.643804 | 6.95132 | 4.914858 | 0.619048 | 58 | 4 | 16 | 2 | 3 | 5 | 2 | 0 | 2 | 16 | 4 | 16 | 9 | 0 | 3 | 3 | 7 | 3.1577 | 201.2272 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O
|
2,007 | 11.257974 | 11.257974 | 0.32732 | -0.824103 | 0.487983 | 218.273 | 198.113 | 218.138685 | 88 | 0 | 0.346866 | -0.456958 | 0.456958 | 0.346866 | 1.266667 | 1.8 | 2.2 | 16.592357 | 10.393818 | 2.17843 | -2.232001 | 1.965394 | -2.384521 | 5.775752 | -0.870067 | 1.996443 | 3.789917 | 232.067112 | 12.060478 | 10.071771 | 10.071771 | 6.721033 | 4.864768 | 4.864768 | 4.433089 | 4.433089 | 1.681096 | 1.681096 | 0.834509 | 0.834509 | -1.1 | 924.3529 | 13.9 | 5.701348 | 7.932555 | 90.54367 | 13.956757 | 13.151638 | 6.103966 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.923737 | 6.923737 | 21.143016 | 23.545831 | 11.938611 | 0 | 0 | 0 | 19.951441 | 34.294654 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56.820262 | 19.0628 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 52.6 | 18.042577 | 9.589074 | 0 | 0 | 6.606882 | 11.027787 | 13.847474 | 0 | 21.143016 | 4.736863 | 4.736863 | 10.342504 | 0 | 21.816558 | 0 | 0 | -0.981757 | 0 | -0.824103 | 3.803543 | 6.009922 | 0.8 | 15 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0.1874 | 55.0864 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)OCC[N+](C)(C)C)OC(=O)C
|
2,008 | 12.39504 | 12.39504 | 0.048737 | -5.601289 | 0.069963 | 662.442 | 634.218 | 662.113873 | 240 | 0 | 0.478293 | -0.755811 | 0.755811 | 0.478293 | 1.068182 | 1.75 | 2.477273 | 31.270372 | 10.119243 | 2.491915 | -2.262022 | 2.582178 | -2.4575 | 7.600467 | -0.765411 | 3.606233 | 1.157628 | 1,626.892988 | 31.973963 | 22.615265 | 24.40412 | 20.671142 | 12.794305 | 15.750344 | 9.860508 | 12.861642 | 6.8602 | 9.426311 | 4.631329 | 6.684226 | -2.81 | 4,391,373,025.084091 | 32.579403 | 12.529047 | 6.725227 | 246.979263 | 49.944073 | 42.363853 | 41.97384 | 0 | 14.050598 | 7.822697 | 18.450432 | 23.827615 | 4.5671 | 0 | 0 | 12.990104 | 6.066367 | 25.104535 | 71.536518 | 38.41038 | 0 | 19.519035 | 0 | 56.003338 | 18.947431 | 42.744513 | 0 | 0 | 15.194179 | 5.817863 | 0 | 15.645394 | 100.459364 | 31.961948 | 0 | 29.737528 | 37.181061 | 0 | 11.163878 | 0 | 295.07 | 77.938759 | 44.137567 | 0 | 28.328437 | 0 | 6.32732 | 46.911678 | 0 | 0 | 28.310061 | 15.207393 | 51.739615 | 0 | 45.792741 | 41.629244 | 6.38067 | -0.224541 | 3.021635 | -6.679035 | -0.527673 | -11.021545 | 0.5 | 44 | 7 | 20 | 0 | 2 | 2 | 0 | 3 | 3 | 18 | 6 | 22 | 11 | 0 | 2 | 2 | 5 | -2.5442 | 138.6449 | 0 | 4 | 4 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
|
2,009 | 12.43504 | 12.43504 | 0.054654 | -5.357756 | 0.066855 | 663.45 | 634.218 | 663.121149 | 240 | 0 | 0.480708 | -0.387419 | 0.480708 | 0.387419 | 1 | 1.636364 | 2.295455 | 31.270372 | 10.119243 | 2.499607 | -2.200469 | 2.604292 | -2.457491 | 7.607541 | -0.765405 | 3.606233 | 1.157628 | 1,626.892988 | 31.973963 | 22.654231 | 24.443085 | 20.671142 | 12.811731 | 15.802621 | 9.88185 | 12.925668 | 6.868412 | 9.470036 | 4.638253 | 6.729123 | -2.81 | 4,391,373,025.084091 | 32.579403 | 12.529047 | 6.725227 | 246.979263 | 45.420326 | 42.363853 | 41.97384 | 0 | 6.227901 | 15.645394 | 18.409131 | 24.082032 | 8.877731 | 0 | 0 | 12.990104 | 6.066367 | 25.104535 | 71.536518 | 38.41038 | 0 | 19.519035 | 0 | 56.003338 | 18.947431 | 42.744513 | 0 | 0 | 10.300767 | 5.817863 | 0 | 15.645394 | 105.352775 | 31.961948 | 0 | 29.737528 | 37.181061 | 0 | 11.163878 | 0 | 292.24 | 77.938759 | 44.137567 | 0 | 22.764986 | 5.563451 | 6.32732 | 46.911678 | 0 | 0 | 19.262567 | 24.254888 | 52.221976 | 0 | 43.57133 | 41.687623 | 6.410981 | -0.210359 | 3.039899 | -6.470844 | -0.430451 | -10.709045 | 0.5 | 44 | 8 | 20 | 0 | 2 | 2 | 0 | 3 | 3 | 17 | 7 | 22 | 11 | 0 | 2 | 2 | 5 | -1.9122 | 140.8637 | 0 | 4 | 4 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
|
2,010 | 13.751043 | 13.751043 | 0.079078 | -1.830357 | 0.323381 | 645.746 | 598.37 | 645.314911 | 254 | 0 | 0.338015 | -0.455445 | 0.455445 | 0.338015 | 1 | 1.717391 | 2.304348 | 16.596951 | 9.420795 | 2.918852 | -2.699538 | 2.802764 | -2.813557 | 5.89169 | -0.322148 | 3.411763 | 1.529326 | 1,363.559419 | 32.973963 | 27.327979 | 27.327979 | 21.98582 | 16.344379 | 16.344379 | 14.421627 | 14.421627 | 13.161531 | 13.161531 | 12.310847 | 12.310847 | -2.16 | 19,460,254,488.88761 | 32.390183 | 10.928301 | 3.620211 | 268.761646 | 43.74076 | 23.91295 | 5.601051 | 0 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 25.122838 | 31.016218 | 82.954045 | 30.482233 | 53.329834 | 11.938611 | 0 | 4.89991 | 34.501605 | 80.556858 | 48.135585 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 134.161428 | 33.215715 | 34.501605 | 37.047106 | 30.331835 | 0 | 0 | 0 | 153.45 | 88.34821 | 24.908657 | 0 | 24.98745 | 25.073786 | 0 | 14.033535 | 51.661228 | 6.923737 | 4.89991 | 28.421178 | 37.395773 | 0 | 29.293538 | 37.269461 | -4.787359 | -3.647108 | 8.183692 | -5.488151 | 4.678487 | 6.268332 | 0.764706 | 46 | 3 | 12 | 5 | 1 | 6 | 1 | 0 | 1 | 12 | 3 | 12 | 9 | 5 | 1 | 6 | 7 | 0.6481 | 160.4679 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 6 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
|
2,011 | 11.648344 | 11.648344 | 0.214386 | 0.214386 | 0.215319 | 371.609 | 330.281 | 371.318815 | 152 | 0 | 0.219506 | -0.356096 | 0.356096 | 0.219506 | 0.814815 | 1.37037 | 1.925926 | 16.148809 | 10.162154 | 2.198378 | -2.026528 | 2.311274 | -2.237193 | 5.752546 | -0.120685 | 3.484064 | 1.848752 | 468.71554 | 19.418157 | 17.503896 | 17.503896 | 13.325699 | 11.192402 | 11.192402 | 7.562739 | 7.562739 | 4.803815 | 4.803815 | 2.852041 | 2.852041 | -1.57 | 1,687,513.23868 | 23.469324 | 17.824462 | 17.594936 | 167.445003 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 81.215185 | 57.284479 | 12.965578 | 0 | 4.794537 | 5.90718 | 0 | 5.316789 | 5.917906 | 90.394418 | 6.544756 | 48.608161 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 12.451936 | 4.794537 | 5.917906 | 90.394418 | 48.608161 | 0 | 0 | 0 | 29.1 | 0 | 4.794537 | 0 | 5.90718 | 6.420822 | 44.566771 | 44.945751 | 0 | 0 | 60.848687 | 0 | 0 | 0 | 11.648344 | 3.023786 | 0 | 1.11155 | 0 | 32.603387 | 3.112932 | 0 | 0.64 | 27 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 17 | 1 | 0 | 1 | 1 | 7.0484 | 118.7547 | 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 | 8 | 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 | 3 | 0 |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1CC1
|
2,012 | 11.763443 | 11.763443 | 0.011884 | -0.358428 | 0.51551 | 288.738 | 275.634 | 288.077789 | 102 | 0 | 0.323178 | -0.383682 | 0.383682 | 0.323178 | 0.95 | 1.4 | 1.85 | 35.495691 | 10.168716 | 2.029834 | -2.078773 | 2.141412 | -2.191067 | 6.302016 | 0.261869 | 2.417264 | 1.969723 | 622.627093 | 14.535169 | 10.482365 | 11.238294 | 9.541714 | 5.824516 | 6.20248 | 4.077043 | 4.513478 | 2.555863 | 2.80784 | 1.55978 | 1.685768 | -2.53 | 31,637.150734 | 13.891409 | 6.07598 | 3.729642 | 120.808136 | 16.367245 | 5.83562 | 0 | 0 | 0 | 6.031115 | 5.409284 | 4.794537 | 0 | 0 | 11.60094 | 48.530937 | 21.960857 | 0 | 4.794537 | 34.842447 | 5.409284 | 0 | 5.733667 | 0 | 10.633577 | 59.117021 | 0 | 0 | 16.367245 | 16.16931 | 0 | 11.60094 | 11.866734 | 0 | 5.409284 | 5.563451 | 48.530937 | 5.022633 | 0 | 0 | 91 | 0 | 4.794537 | 0 | 11.866734 | 21.960857 | 0 | 0 | 48.530937 | 0 | 10.633577 | 22.743891 | 0 | 5.762465 | 11.763443 | 13.243918 | 7.215571 | -0.011884 | 13.137597 | 0 | 0 | 0 | 0 | 20 | 5 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 4 | 6 | 3 | 0 | 0 | 0 | 2 | 3.26807 | 81.5515 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl
|
2,013 | 12.067963 | 12.067963 | 0.097176 | 0.097176 | 0.549464 | 195.221 | 186.149 | 195.068414 | 72 | 0 | 0.196702 | -0.354318 | 0.354318 | 0.196702 | 0.733333 | 1.2 | 1.733333 | 16.132093 | 10.114703 | 2.020416 | -2.005746 | 2.127926 | -2.027665 | 5.916339 | 1.479719 | 2.295877 | 2.662767 | 640.289841 | 10.250712 | 8.02705 | 8.02705 | 7.360173 | 4.858825 | 4.858825 | 3.545292 | 3.545292 | 2.612719 | 2.612719 | 1.870412 | 1.870412 | -2.09 | 4,959.094332 | 8.237482 | 2.953089 | 1.148697 | 86.175902 | 4.983979 | 0 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 24.265468 | 24.265468 | 21.80585 | 0 | 0 | 21.80585 | 0 | 4.983979 | 0 | 0 | 0 | 58.754264 | 0 | 0 | 5.42879 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 53.325474 | 0 | 21.80585 | 0 | 32.86 | 0 | 4.794537 | 0 | 5.42879 | 0 | 21.80585 | 0 | 0 | 48.530937 | 4.983979 | 0 | 0 | 0 | 15.318009 | 1.492963 | 1.877176 | 0 | 15.145185 | 0 | 0 | 0 | 0 | 15 | 1 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 3 | 2.6813 | 62.0747 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2
|
2,014 | 5.828705 | 5.828705 | 0.774401 | 0.774401 | 0.34834 | 224.287 | 210.175 | 224.118224 | 84 | 0 | 0.214339 | -0.398527 | 0.398527 | 0.214339 | 0.764706 | 1.235294 | 1.705882 | 14.92607 | 10.096207 | 2.111595 | -2.030807 | 2.207368 | -2.296675 | 5.904549 | -0.617189 | 2.315331 | 2.529722 | 672.191603 | 11.991199 | 9.643366 | 9.643366 | 8.147867 | 5.525195 | 5.525195 | 4.339861 | 4.339861 | 3.142699 | 3.142699 | 2.243753 | 2.243753 | -2.29 | 9,983.707031 | 9.902268 | 3.350614 | 1.474251 | 99.269075 | 11.467335 | 7.047672 | 0 | 11.033401 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 0 | 30.331835 | 34.279955 | 0 | 4.5671 | 33.180622 | 0 | 0 | 7.047672 | 0 | 11.467335 | 42.464569 | 0 | 0 | 16.034435 | 11.374773 | 0 | 0 | 0 | 7.047672 | 0 | 0 | 42.464569 | 0 | 21.80585 | 0 | 55.92 | 0 | 0 | 0 | 0 | 0 | 22.408174 | 10.772448 | 0 | 43.445874 | 10.633467 | 11.467335 | 2.122407 | 0 | 0 | 2.359206 | 15.434176 | 0 | 14.052914 | 0 | 0 | 2.031296 | 0.071429 | 17 | 4 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 3 | 1.9819 | 71.4548 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N
|
2,015 | 6.233382 | 6.233382 | 0.627931 | 0.627931 | 0.543636 | 253.305 | 238.185 | 253.121512 | 96 | 0 | 0.119602 | -0.493863 | 0.493863 | 0.119602 | 1 | 1.842105 | 2.631579 | 16.476051 | 10.076639 | 2.073994 | -2.091364 | 2.310085 | -1.956989 | 6.067412 | 0.340502 | 2.396312 | 2.332328 | 768.019215 | 13.405413 | 10.681371 | 10.681371 | 9.185872 | 6.200538 | 6.200538 | 4.414033 | 4.414033 | 3.122056 | 3.122056 | 2.228609 | 2.228609 | -2.49 | 27,802.0122 | 11.591986 | 4.314847 | 1.908866 | 110.537591 | 16.204198 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 43.32194 | 16.459835 | 23.32767 | 4.736863 | 33.180622 | 0 | 4.983979 | 0 | 6.923737 | 18.074217 | 36.398202 | 0 | 5.749512 | 16.204198 | 11.374773 | 5.749512 | 0 | 11.59086 | 0 | 0 | 6.923737 | 36.398202 | 0 | 21.80585 | 0 | 74.16 | 0 | 0 | 0 | 0 | 17.981655 | 27.555362 | 0 | 0 | 43.32194 | 4.983979 | 16.204198 | 5.496795 | 0 | 4.585034 | 1.81812 | 15.069296 | 0.803977 | 11.312167 | 0 | 2.581277 | 0 | 0.133333 | 19 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 4 | 2 | 0 | 0 | 0 | 3 | 2.9511 | 79.2428 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N
|
2,016 | 10.670625 | 10.670625 | 0.000349 | -0.863632 | 0.759245 | 193.202 | 182.114 | 193.073893 | 74 | 0 | 0.307315 | -0.480986 | 0.480986 | 0.307315 | 1.285714 | 1.857143 | 2.285714 | 16.365184 | 10.133151 | 1.999622 | -2.019311 | 2.091968 | -2.056114 | 5.881583 | -0.135771 | 2.062525 | 2.679983 | 307.889673 | 10.552042 | 7.780218 | 7.780218 | 6.575387 | 4.160329 | 4.160329 | 2.948625 | 2.948625 | 1.629654 | 1.629654 | 1.083814 | 1.083814 | -1.84 | 1,130.263662 | 10.242237 | 4.411323 | 3.264389 | 81.558312 | 10.423316 | 0 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 12.132734 | 17.696186 | 12.611123 | 6.420822 | 14.695602 | 17.563871 | 0 | 0 | 0 | 13.344559 | 5.316789 | 29.82892 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 16.983012 | 16.009896 | 0 | 12.487189 | 24.265468 | 0 | 0 | 0 | 66.4 | 5.969305 | 9.589074 | 0 | 12.328001 | 11.250838 | 0 | 6.923737 | 24.265468 | 0 | 5.316789 | 5.106527 | 0 | 0 | 21.032291 | 11.11085 | 1.38726 | -1.006239 | 6.72037 | 0.000349 | 1.421786 | 0 | 0.2 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 4 | 3 | 0 | 0 | 0 | 1 | 1.2721 | 52.0855 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1=CC=C(C=C1)CC(=O)O
|
2,017 | 15.183043 | 15.183043 | 0.076303 | -1.883874 | 0.117861 | 1,255.438 | 1,168.75 | 1,254.628475 | 490 | 0 | 0.328962 | -0.458367 | 0.458367 | 0.328962 | 0.611111 | 1.033333 | 1.444444 | 16.551544 | 9.979279 | 2.464406 | -2.357352 | 2.352912 | -2.611695 | 6.103559 | -0.163123 | 0.916511 | 1.320824 | 3,416.975083 | 66.976633 | 54.134277 | 54.134277 | 42.10163 | 30.527497 | 30.527497 | 25.543888 | 25.543888 | 17.523235 | 17.523235 | 12.277858 | 12.277858 | -8.72 | 3,117,018,026,859,027,000,000 | 68.765238 | 27.571948 | 13.704301 | 521.822652 | 70.291157 | 71.753288 | 11.343268 | 52.686228 | 11.814359 | 11.938611 | 52.739909 | 14.573053 | 0 | 0 | 61.456265 | 88.679678 | 46.843652 | 29.903802 | 71.425323 | 87.797515 | 0 | 55.650591 | 23.671624 | 169.310792 | 60.103381 | 44.609868 | 0 | 11.454175 | 32.429612 | 5.687386 | 0 | 0 | 220.306218 | 57.419098 | 37.519099 | 126.763539 | 21.344422 | 0 | 22.553896 | 0 | 359.98 | 190.68776 | 52.739909 | 9.589074 | 53.918027 | 18.405095 | 9.799819 | 80.694273 | 62.313635 | 0 | 21.267154 | 24.608523 | 18.297153 | 0 | 199.250897 | 10.68116 | 3.568277 | -12.363302 | -7.900671 | -1.650609 | 18.365291 | 5.585138 | 0.612903 | 90 | 6 | 28 | 1 | 5 | 6 | 1 | 0 | 1 | 18 | 5 | 28 | 8 | 0 | 4 | 4 | 7 | 0.72564 | 325.4772 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 12 | 12 | 0 | 0 | 0 | 7 | 4 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 0 | 2 | 2 | 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 |
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C
|
2,018 | 12.93391 | 12.93391 | 0.082524 | -0.698599 | 0.242064 | 385.505 | 350.225 | 385.257671 | 156 | 0 | 0.245242 | -0.394235 | 0.394235 | 0.245242 | 1.222222 | 1.925926 | 2.481481 | 16.467024 | 9.943419 | 2.356345 | -2.308923 | 2.207307 | -2.538489 | 5.90514 | -0.140574 | 3.125268 | 2.822961 | 497.736794 | 20.396977 | 16.739748 | 16.739748 | 12.848973 | 9.997953 | 9.997953 | 7.672344 | 7.672344 | 5.184869 | 5.184869 | 3.515 | 3.515 | -1.67 | 775,088.365627 | 23.369479 | 11.920678 | 7.102132 | 161.189008 | 15.323226 | 6.041841 | 0 | 17.721539 | 0 | 0 | 19.590865 | 5.480097 | 0 | 0 | 40.033676 | 25.180371 | 18.883484 | 12.648723 | 24.697392 | 17.721539 | 0 | 15.696795 | 11.835812 | 77.800645 | 13.151638 | 0 | 0 | 0 | 10.796885 | 0 | 0 | 0 | 58.170549 | 14.383612 | 11.835812 | 65.716963 | 0 | 0 | 0 | 0 | 118.97 | 17.866927 | 19.490139 | 0 | 36.80181 | 12.965578 | 32.104108 | 0 | 10.380006 | 13.847474 | 12.240526 | 5.207253 | 0 | 0 | 38.925225 | 21.073601 | 1.575855 | -1.857782 | -0.89659 | 4.742994 | 6.270031 | 0 | 0.842105 | 27 | 4 | 8 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 4 | 8 | 11 | 0 | 1 | 1 | 1 | 1.2025 | 100.7677 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 1 | 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 | 1 | 0 |
CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
|
2,019 | 12.221 | 12.221 | 0.002197 | -2.227484 | 0.36082 | 332.353 | 308.161 | 332.158351 | 132 | 0 | 0.279549 | -0.389658 | 0.389658 | 0.279549 | 1.086957 | 1.73913 | 2.347826 | 16.782363 | 9.797028 | 2.630008 | -2.549618 | 2.396597 | -2.772954 | 5.868834 | -0.419504 | 2.485688 | 1.923376 | 478.042135 | 16.938793 | 13.300543 | 13.300543 | 10.828753 | 7.781942 | 7.781942 | 6.395636 | 6.395636 | 4.929083 | 4.929083 | 3.683481 | 3.683481 | -0.65 | 129,772.785813 | 17.182065 | 6.011682 | 2.517514 | 133.450588 | 40.163748 | 18.311899 | 5.783245 | 6.290027 | 5.787111 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 21.019081 | 6.420822 | 24.291614 | 34.324708 | 5.783245 | 0 | 10.633577 | 0 | 68.02521 | 14.095344 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 89.878823 | 19.005126 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 129.51 | 60.463896 | 20.114119 | 0 | 6.420822 | 0 | 0 | 0 | 21.019081 | 0 | 10.633577 | 14.210589 | 16.82207 | 0 | 12.221 | 37.239645 | 0 | -2.760564 | -1.293349 | -5.579795 | 1.695225 | 3.239101 | 0.928571 | 23 | 5 | 9 | 1 | 2 | 3 | 0 | 0 | 0 | 9 | 5 | 9 | 2 | 1 | 2 | 3 | 3 | -2.9256 | 76.3638 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
|
2,020 | 11.375082 | 11.375082 | 0.029082 | -0.479483 | 0.554386 | 225.208 | 214.12 | 225.086189 | 86 | 0 | 0.302124 | -0.393979 | 0.393979 | 0.302124 | 1.625 | 2.4375 | 3.1875 | 16.494624 | 10.525512 | 2.07664 | -2.038628 | 2.054424 | -2.126444 | 5.69793 | 0.049882 | 2.621037 | 2.360788 | 546.087625 | 11.543606 | 8.381372 | 8.381372 | 7.719545 | 4.61343 | 4.61343 | 3.099722 | 3.099722 | 1.974778 | 1.974778 | 1.306785 | 1.306785 | -1.93 | 5,884.227751 | 10.583243 | 4.289049 | 1.877231 | 89.695162 | 20.561036 | 12.377994 | 5.516701 | 5.948339 | 0 | 5.559267 | 9.361637 | 4.983979 | 4.983979 | 0 | 0 | 0 | 0 | 19.541084 | 9.84339 | 17.112217 | 0 | 19.519035 | 0 | 6.730817 | 18.947431 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 0 | 37.839327 | 11.46768 | 0 | 0 | 11.121857 | 0 | 11.163878 | 0 | 119.05 | 5.559267 | 4.794537 | 0 | 31.409621 | 5.647177 | 0 | 6.32732 | 4.5671 | 0 | 14.951936 | 15.577058 | 6.678571 | 0 | 21.524023 | 8.558696 | 5.603646 | 0.029082 | 0 | 1.445497 | 0.327151 | 0 | 0.375 | 16 | 4 | 8 | 0 | 0 | 0 | 0 | 2 | 2 | 7 | 3 | 8 | 4 | 0 | 0 | 0 | 2 | -1.3318 | 55.5989 | 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 | 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 | 1 | 0 |
C1=NC2=C(N1COCCO)NC(=NC2=O)N
|
2,021 | 11.917552 | 11.917552 | 0.00554 | -5.512634 | 0.102485 | 669.323 | 643.115 | 669.048569 | 238 | 0 | 0.469608 | -0.393567 | 0.469608 | 0.393567 | 0.809524 | 1.357143 | 1.928571 | 31.207547 | 9.988161 | 2.558603 | -2.438186 | 2.489052 | -2.613211 | 7.464484 | -0.31281 | 3.424442 | 1.707795 | 1,396.321924 | 31.197942 | 20.672069 | 23.355351 | 19.419965 | 11.431347 | 16.022237 | 8.82923 | 12.405147 | 5.989571 | 7.543752 | 4.443144 | 6.118959 | -1.56 | 813,146,329.461237 | 33.335374 | 12.441813 | 7.55716 | 233.011942 | 64.624308 | 54.571786 | 23.982968 | 0 | 0 | 23.468091 | 18.138341 | 28.64708 | 0 | 0 | 0 | 0 | 0 | 19.541084 | 86.157027 | 40.449832 | 0 | 19.519035 | 0 | 55.245693 | 18.947431 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 23.468091 | 126.430642 | 41.476975 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 358.28 | 91.927548 | 58.375197 | 0 | 16.981741 | 0 | 17.22174 | 0 | 0 | 0 | 23.99943 | 24.468004 | 66.60265 | 0 | 68.132371 | 30.60902 | 5.844185 | -0.062351 | 0 | -15.365965 | -2.027198 | -16.316046 | 0.6875 | 42 | 11 | 23 | 0 | 2 | 2 | 0 | 2 | 2 | 17 | 10 | 26 | 11 | 0 | 2 | 2 | 4 | -3.8048 | 128.1091 | 0 | 3 | 3 | 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 | 3 | 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 |
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N
|
2,022 | 11.625253 | 11.625253 | 0.202246 | -4.162658 | 0.595072 | 329.209 | 317.113 | 329.05252 | 118 | 0 | 0.472674 | -0.393566 | 0.472674 | 0.393566 | 1.318182 | 2.090909 | 2.863636 | 31.204719 | 10.128484 | 2.573362 | -2.179781 | 2.580948 | -2.302224 | 7.472469 | -0.058943 | 3.098268 | 1.781103 | 782.252924 | 15.482763 | 11.012047 | 11.906474 | 10.499132 | 6.389104 | 7.88455 | 4.93924 | 6.297988 | 3.636522 | 4.656214 | 2.7072 | 3.851953 | -1.62 | 166,869.597972 | 14.003052 | 4.685611 | 1.948444 | 122.822796 | 20.470469 | 30.15592 | 17.692941 | 0 | 0 | 7.822697 | 13.614594 | 19.516984 | 0 | 0 | 0 | 0 | 0 | 12.934202 | 28.349345 | 24.804438 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 7.822697 | 54.437755 | 18.349406 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 154.84 | 32.362497 | 14.564987 | 0 | 12.424745 | 11.163878 | 0 | 17.22174 | 0 | 0 | 14.951936 | 19.518025 | 28.79027 | 0 | 21.520829 | 9.353613 | 6.486604 | 0.202246 | 0 | -0.667869 | -0.384147 | -4.162658 | 0.5 | 22 | 4 | 11 | 0 | 2 | 2 | 0 | 2 | 2 | 10 | 3 | 12 | 2 | 0 | 2 | 2 | 4 | -0.8174 | 70.3025 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
|
2,023 | 11.033777 | 11.033777 | 0.164779 | -4.024501 | 0.338343 | 363.292 | 349.18 | 363.040241 | 126 | 0 | 0.383132 | -0.387419 | 0.387419 | 0.383132 | 1.391304 | 2.130435 | 2.826087 | 32.7012 | 10.128388 | 2.445797 | -2.161203 | 2.47137 | -2.330987 | 8.437613 | -0.047835 | 3.007281 | 1.851148 | 767.279538 | 16.775656 | 11.498226 | 13.28708 | 10.776676 | 6.423971 | 9.154268 | 4.915588 | 7.671393 | 3.405415 | 4.237246 | 2.323489 | 2.864605 | -1.27 | 165,343.290184 | 16.582991 | 5.981521 | 3.192214 | 134.326297 | 25.576997 | 30.15592 | 17.692941 | 0 | 0 | 6.797627 | 9.090847 | 19.516984 | 0 | 0 | 12.248629 | 0 | 0 | 12.934202 | 28.932125 | 36.027997 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 19.046256 | 59.544283 | 13.825658 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 165.84 | 37.94431 | 14.778103 | 0 | 5.817863 | 11.163878 | 0 | 17.22174 | 0 | 0 | 31.724312 | 15.363942 | 22.540416 | 3.364572 | 20.876916 | 20.161159 | 6.329638 | 0.164779 | 0 | -2.130992 | -4.445377 | 0 | 0.5 | 23 | 5 | 11 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 5 | 13 | 4 | 0 | 1 | 1 | 3 | -0.9255 | 80.4223 | 0 | 2 | 2 | 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 | 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 |
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)S)O)O)N
|
2,024 | 12.591669 | 12.591669 | 0.106338 | -1.26868 | 0.12612 | 576.614 | 544.358 | 576.244481 | 220 | 0 | 0.228294 | -0.393567 | 0.393567 | 0.228294 | 0.904762 | 1.571429 | 2.214286 | 16.562644 | 10.103495 | 2.435706 | -2.161182 | 2.322009 | -2.326301 | 5.921726 | -0.120043 | 3.544346 | 1.181538 | 1,527.952101 | 29.639253 | 22.551028 | 22.551028 | 20.354907 | 13.374698 | 13.374698 | 9.83439 | 9.83439 | 6.800317 | 6.800317 | 4.638099 | 4.638099 | -4.47 | 3,461,512,836.32477 | 29.037154 | 13.012727 | 6.532403 | 240.122632 | 41.740478 | 24.639219 | 23.209642 | 11.814359 | 0 | 0 | 14.156174 | 14.951936 | 0 | 0 | 24.265468 | 35.392371 | 24.464285 | 25.775845 | 29.64552 | 40.170873 | 0 | 24.835824 | 5.733667 | 37.381444 | 30.329972 | 72.31248 | 0 | 0 | 21.684033 | 17.192635 | 0 | 0 | 84.661271 | 27.167581 | 0 | 17.354804 | 61.185577 | 0 | 11.163878 | 0 | 209.77 | 31.146682 | 24.908657 | 0 | 24.656003 | 41.446026 | 11.126903 | 17.22174 | 24.265468 | 24.265468 | 30.902301 | 10.47053 | 7.087309 | 0 | 37.318365 | 38.646821 | 9.148483 | 0.12363 | 14.36398 | -1.234245 | 0.37899 | 0 | 0.321429 | 42 | 8 | 14 | 0 | 1 | 1 | 2 | 2 | 4 | 12 | 7 | 14 | 11 | 0 | 1 | 1 | 5 | -0.02 | 152.6009 | 0 | 3 | 3 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 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 |
C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O
|
2,025 | 11.268715 | 11.268715 | 0.033458 | -5.064848 | 0.280791 | 427.203 | 412.083 | 427.029415 | 150 | 0 | 0.469608 | -0.387389 | 0.469608 | 0.387389 | 1.185185 | 1.888889 | 2.518519 | 31.205998 | 10.128008 | 2.49056 | -2.215168 | 2.457568 | -2.348468 | 7.460987 | -0.049793 | 3.072129 | 1.954016 | 926.232873 | 19.982763 | 13.20915 | 14.998004 | 12.461127 | 7.166623 | 10.227216 | 5.485598 | 7.916923 | 3.640027 | 4.643507 | 2.578778 | 3.465836 | -1.51 | 788,228.408445 | 20.230095 | 7.144568 | 4.495878 | 149.760939 | 35.150704 | 30.15592 | 17.692941 | 0 | 0 | 15.645394 | 13.614594 | 24.082032 | 0 | 0 | 0 | 0 | 0 | 12.934202 | 47.594628 | 32.627135 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 15.645394 | 69.11799 | 22.914454 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 232.6 | 46.792077 | 14.236624 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 23.99943 | 30.044177 | 37.676747 | 0 | 47.476772 | 10.287305 | 5.96325 | 0.033458 | 0 | -3.784466 | -0.771115 | -9.937506 | 0.5 | 27 | 7 | 15 | 0 | 1 | 1 | 0 | 2 | 2 | 11 | 6 | 17 | 6 | 0 | 1 | 1 | 3 | -1.746 | 84.5654 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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)O)O)OP(=O)(O)O)N
|
2,026 | 11.850977 | 11.850977 | 0.057402 | -5.492057 | 0.19382 | 523.25 | 507.122 | 522.972902 | 174 | 0 | 0.487893 | -0.387419 | 0.487893 | 0.387419 | 1.096774 | 1.774194 | 2.419355 | 32.453612 | 10.128388 | 2.46243 | -2.193512 | 2.660148 | -2.332384 | 8.076645 | -0.050273 | 3.133568 | 1.689409 | 1,109.870574 | 23.18987 | 14.920073 | 18.419852 | 14.190889 | 7.919416 | 13.536048 | 6.015999 | 11.862979 | 3.816292 | 8.218912 | 2.623866 | 6.411974 | -0.94 | 3,947,352.346056 | 24.697509 | 8.776257 | 5.899029 | 177.048647 | 40.257232 | 30.15592 | 17.692941 | 0 | 0 | 22.364001 | 9.090847 | 28.392664 | 4.310631 | 0 | 0 | 11.806856 | 0 | 12.934202 | 56.798671 | 51.152598 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 22.364001 | 74.224518 | 38.818826 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 262.06 | 53.510684 | 29.129975 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 39.903802 | 20.257354 | 42.126126 | 3.966611 | 48.228811 | 20.460322 | 6.051682 | 0.057402 | 0 | -3.526674 | -5.613345 | -10.834267 | 0.5 | 31 | 8 | 17 | 0 | 1 | 1 | 0 | 2 | 2 | 14 | 7 | 21 | 8 | 0 | 1 | 1 | 3 | -1.5126 | 102.1542 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 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)OP(=S)(O)O)O)O)N
|
2,027 | 12.848023 | 12.848023 | 0.000588 | -5.705992 | 0.077501 | 797.35 | 770.134 | 797.026133 | 278 | 0 | 0.480982 | -0.385538 | 0.480982 | 0.385538 | 0.9 | 1.6 | 2.26 | 31.270519 | 10.127933 | 2.506181 | -2.234256 | 2.619344 | -2.354566 | 7.607847 | -0.051269 | 3.652234 | 1.290503 | 2,029.006409 | 36.810826 | 24.512169 | 28.089878 | 23.112524 | 13.486189 | 19.537673 | 10.326284 | 15.754047 | 6.855463 | 10.522409 | 4.897201 | 8.100873 | -2.61 | 38,441,559,783.05073 | 38.616972 | 14.427884 | 9.429784 | 275.751094 | 49.67439 | 48.591754 | 17.692941 | 0 | 5.559267 | 36.980532 | 37.007704 | 38.006666 | 4.310631 | 0 | 0 | 0 | 18.684032 | 19.541084 | 84.606536 | 48.272529 | 0 | 29.070113 | 0 | 49.396456 | 18.947431 | 45.755935 | 0 | 0 | 16.982678 | 5.817863 | 0 | 31.290788 | 107.270706 | 50.139539 | 0 | 18.876624 | 34.506925 | 0 | 11.163878 | 0 | 398.98 | 105.150019 | 52.529441 | 0 | 16.981741 | 0 | 34.05205 | 0 | 0 | 4.983979 | 28.310061 | 34.041711 | 84.349404 | 0 | 94.764908 | 10.862391 | 4.01845 | -0.065925 | 0.922776 | -9.386405 | -2.177204 | -21.899508 | 0.526316 | 50 | 10 | 27 | 0 | 2 | 2 | 0 | 3 | 3 | 20 | 9 | 31 | 14 | 0 | 2 | 2 | 5 | -2.2891 | 155.9757 | 0 | 1 | 1 | 1 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 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 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O
|
2,028 | 12.899532 | 12.899532 | 0.031439 | -5.293349 | 0.098145 | 653.391 | 628.191 | 653.088386 | 236 | 0 | 0.472236 | -0.393566 | 0.472236 | 0.393566 | 0.976744 | 1.627907 | 2.27907 | 31.206128 | 10.127742 | 2.514702 | -2.24217 | 2.500779 | -2.384919 | 7.470373 | -0.060785 | 3.57211 | 1.316725 | 1,692.222334 | 31.266856 | 21.407778 | 23.196633 | 20.186491 | 12.10924 | 15.134982 | 9.289277 | 11.887378 | 6.501216 | 8.004482 | 4.634559 | 6.176391 | -2.95 | 2,549,524,030.30408 | 31.47406 | 11.857769 | 6.466028 | 237.630549 | 45.20721 | 48.467819 | 23.920842 | 0 | 5.559267 | 21.335138 | 32.483956 | 28.876569 | 0 | 0 | 0 | 0 | 12.263211 | 19.541084 | 62.174881 | 32.627135 | 0 | 29.070113 | 0 | 49.079601 | 18.947431 | 45.755935 | 0 | 0 | 16.982678 | 5.817863 | 0 | 15.645394 | 108.907493 | 32.175064 | 0 | 12.455802 | 34.506925 | 0 | 11.163878 | 0 | 326.15 | 89.187769 | 48.718988 | 0 | 16.981741 | 4.5671 | 18.590531 | 10.89442 | 0 | 4.983979 | 19.475683 | 24.254888 | 52.018874 | 0 | 66.381056 | 31.336021 | 4.248348 | 0.031439 | 0.90697 | -10.028236 | -1.794581 | -10.488778 | 0.526316 | 43 | 9 | 22 | 0 | 2 | 2 | 0 | 3 | 3 | 18 | 8 | 24 | 10 | 0 | 2 | 2 | 5 | -3.5523 | 135.5449 | 0 | 3 | 3 | 1 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)O)O
|
2,029 | 12.661534 | 12.661534 | 0.185596 | -0.366571 | 0.696188 | 311.425 | 286.225 | 311.188529 | 122 | 0 | 0.317472 | -0.463614 | 0.463614 | 0.317472 | 0.913043 | 1.391304 | 1.826087 | 16.534126 | 9.91339 | 2.235263 | -2.200715 | 2.253619 | -2.286598 | 5.81771 | -0.144365 | 2.607452 | 2.100388 | 539.605373 | 16.493353 | 13.94299 | 13.94299 | 11.25755 | 8.247213 | 8.247213 | 5.44876 | 5.44876 | 4.047777 | 4.047777 | 2.654097 | 2.654097 | -2.13 | 191,074.113063 | 17.227435 | 9.108938 | 4.931559 | 138.442935 | 9.636773 | 12.524788 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.511145 | 24.216416 | 6.544756 | 0 | 9.5314 | 5.969305 | 0 | 4.89991 | 0 | 19.76538 | 26.241151 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 37.110366 | 9.5314 | 0 | 30.892283 | 60.663671 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 11.887211 | 6.606882 | 30.761172 | 0 | 0 | 60.663671 | 18.747384 | 4.736863 | 5.566549 | 0 | 14.904908 | 0 | 1.928776 | -0.552167 | 19.624607 | 0 | 7.360661 | 0 | 0.35 | 23 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 0 | 3 | 8 | 0 | 0 | 0 | 2 | 3.7035 | 93.474 | 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 | 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 |
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
|
2,030 | 11.244918 | 11.244918 | 0.021801 | -0.095587 | 0.544094 | 334.504 | 300.232 | 334.262028 | 136 | 0 | 0.220749 | -0.391678 | 0.391678 | 0.220749 | 1.041667 | 1.666667 | 2.25 | 16.250324 | 10.080662 | 2.061143 | -2.209012 | 2.224115 | -2.18844 | 5.890033 | -0.113737 | 2.556531 | 2.402475 | 488.527235 | 17.786246 | 15.605794 | 15.605794 | 11.562081 | 9.300111 | 9.300111 | 6.623864 | 6.623864 | 4.268354 | 4.268354 | 2.87307 | 2.87307 | -1.55 | 170,392.818562 | 20.494543 | 11.904995 | 8.343686 | 146.806044 | 15.323226 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 51.869489 | 30.183374 | 31.890938 | 6.606882 | 9.901065 | 17.281952 | 0 | 0 | 0 | 71.820929 | 23.809127 | 23.762553 | 0 | 0 | 10.216698 | 11.374773 | 0 | 0 | 24.606136 | 11.401419 | 0 | 70.777499 | 18.199101 | 0 | 0 | 0 | 52.57 | 0 | 9.901065 | 0 | 12.514062 | 0 | 23.48298 | 58.29031 | 0 | 18.199101 | 24.188108 | 0 | 0 | 0 | 13.440909 | 12.204666 | 2.596383 | -0.095587 | 5.760332 | 10.483033 | 4.712166 | 2.064765 | 0.65 | 24 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 4 | 12 | 0 | 0 | 0 | 1 | 4.7142 | 102.5485 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
CCCCCCCCCCN(C)C1=CC(=CC(=C1)NC(=O)C)CO
|
2,031 | 10.351993 | 10.351993 | 0.300216 | -0.687292 | 0.243971 | 332.528 | 296.24 | 332.27153 | 136 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.666667 | 1.125 | 1.583333 | 16.365136 | 10.127741 | 1.942084 | -1.943339 | 2.041114 | -1.926116 | 5.660213 | -0.136651 | 2.564288 | 3.373616 | 388.774095 | 17.719486 | 15.459545 | 15.459545 | 11.770056 | 9.587711 | 9.587711 | 6.081581 | 6.081581 | 3.71894 | 3.71894 | 2.276135 | 2.276135 | -1.57 | 164,317.014721 | 22.43 | 19.476664 | 20.43 | 148.600379 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.794363 | 51.366573 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 83.973597 | 48.608161 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 44.945751 | 25.683286 | 0 | 0 | 55.531898 | 5.106527 | 0 | 0 | 10.351993 | 8.527384 | 0 | -0.687292 | 0 | 30.237563 | 2.237019 | 0 | 0.590909 | 24 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 16 | 0 | 0 | 0 | 0 | 6.9969 | 105.2738 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O
|
2,032 | 9.781988 | 9.781988 | 0.060463 | -0.609372 | 0.327562 | 235.247 | 222.143 | 235.106925 | 90 | 0 | 0.23214 | -0.505536 | 0.505536 | 0.23214 | 1.588235 | 2.294118 | 2.941176 | 16.269768 | 10.100323 | 2.257507 | -2.11196 | 2.408738 | -2.142296 | 5.752942 | 0.195085 | 2.510034 | 2.440982 | 499.714779 | 12.576986 | 9.252576 | 9.252576 | 7.986071 | 5.006367 | 5.006367 | 3.881299 | 3.881299 | 2.60637 | 2.60637 | 1.823363 | 1.823363 | -2.15 | 7,018.053763 | 11.33881 | 4.020493 | 2.043507 | 97.705661 | 20.846632 | 11.436898 | 0 | 5.959555 | 0 | 0 | 5.409284 | 0 | 0 | 10.2285 | 0 | 6.066367 | 30.909633 | 6.103966 | 10.213055 | 17.334327 | 5.409284 | 0 | 15.962168 | 6.103966 | 18.492338 | 17.696186 | 0 | 5.749512 | 10.633577 | 11.374773 | 5.749512 | 0 | 29.765038 | 0 | 5.409284 | 11.667418 | 22.361234 | 0 | 0 | 0 | 118.29 | 12.063521 | 10.213055 | 0 | 11.436898 | 12.108208 | 5.687386 | 6.066367 | 6.066367 | 11.947582 | 10.2285 | 11.142951 | 0 | 0 | 1.838905 | 33.411458 | 6.668439 | -0.502532 | 3.06083 | -0.609372 | 0.474284 | 1.824656 | 0.3 | 17 | 5 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 4 | 7 | 1 | 0 | 0 | 0 | 2 | 0.85257 | 62.7667 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CC(C2=CC(=C(C=C21)O)N=NC(=N)N)O
|
2,033 | 11.183114 | 11.183114 | 0.100357 | -0.23154 | 0.222058 | 348.527 | 312.239 | 348.266445 | 142 | 0 | 0.305373 | -0.46323 | 0.46323 | 0.305373 | 0.8 | 1.32 | 1.84 | 16.538988 | 10.163366 | 1.993884 | -2.000628 | 2.0156 | -2.071646 | 5.687394 | -0.14422 | 2.621433 | 3.442098 | 405.495395 | 18.426593 | 15.867794 | 15.867794 | 12.30806 | 9.673131 | 9.673131 | 5.924812 | 5.924812 | 3.563536 | 3.563536 | 2.156842 | 2.156842 | -1.61 | 285,342.938546 | 23.39 | 20.434663 | 20.345435 | 153.713924 | 9.84339 | 6.606882 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 68.373541 | 44.945751 | 6.420822 | 6.606882 | 14.637928 | 5.969305 | 0 | 0 | 0 | 71.131953 | 13.213764 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 24.289597 | 9.5314 | 0 | 71.131953 | 48.608161 | 0 | 0 | 0 | 46.53 | 0 | 4.794537 | 0 | 19.183069 | 6.420822 | 32.104108 | 25.683286 | 0 | 0 | 55.531898 | 9.84339 | 4.785273 | 0 | 11.183114 | 8.533536 | 0 | -0.23154 | 0 | 27.67206 | 2.224224 | 0 | 0.590909 | 25 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 16 | 0 | 0 | 0 | 0 | 5.6676 | 106.4488 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCO
|
2,034 | 9.99529 | 9.99529 | 0.199047 | -1.588843 | 0.800573 | 338.983 | 329.911 | 336.894917 | 82 | 0 | 0.14519 | -0.494636 | 0.494636 | 0.14519 | 1.666667 | 2.266667 | 2.733333 | 79.919764 | 9.887695 | 2.407292 | -2.321967 | 2.388491 | -2.426717 | 9.120674 | -0.016364 | 2.154902 | 3.158689 | 372.043972 | 11.637828 | 7.867625 | 11.039618 | 6.958543 | 4.057557 | 5.643553 | 3.102116 | 4.81079 | 2.090433 | 3.473261 | 1.290971 | 3.10074 | -0.35 | 1,672.20398 | 12.718259 | 4.660129 | 2.257019 | 104.103438 | 14.949918 | 17.464182 | 0 | 0 | 0 | 0 | 0 | 0 | 5.261892 | 0 | 0 | 37.935908 | 0 | 28.564586 | 14.949918 | 31.859888 | 5.261892 | 0 | 0 | 18.125839 | 7.109798 | 20.79993 | 0 | 6.069221 | 0 | 0 | 0 | 31.859888 | 29.02787 | 4.736863 | 11.331113 | 6.420822 | 20.79993 | 0 | 0 | 0 | 73.48 | 11.705017 | 10.213055 | 0 | 6.420822 | 14.72391 | 0 | 13.185818 | 0 | 6.069221 | 31.859888 | 9.998755 | 5.837827 | 6.326815 | 0 | 28.359963 | -1.588843 | 0.407514 | 1.822636 | -0.034047 | 0 | 1.451469 | 0.444444 | 15 | 2 | 4 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 1.53738 | 61.1586 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 |
COC1=C(C(C(C=C1Br)(CC#N)O)O)Br
|
2,035 | 14.315301 | 14.315301 | 0.019576 | -4.738923 | 0.057182 | 654.787 | 608.419 | 654.304698 | 252 | 0 | 0.397119 | -0.507967 | 0.507967 | 0.397119 | 1.133333 | 1.822222 | 2.444444 | 32.251816 | 9.826486 | 2.511432 | -2.387745 | 2.414713 | -2.591488 | 7.804618 | -0.146226 | 3.353614 | 1.806847 | 1,305.571777 | 33.310826 | 25.670427 | 26.486924 | 21.194598 | 15.269929 | 16.635077 | 11.846333 | 12.894245 | 8.565212 | 9.080578 | 6.044345 | 6.563076 | -3.47 | 3,844,719,952.940486 | 36.002927 | 16.197701 | 10.547163 | 263.27229 | 37.213877 | 23.93716 | 5.959555 | 17.721539 | 0 | 10.399001 | 23.928766 | 4.183085 | 8.417797 | 0 | 32.40103 | 68.056927 | 25.552175 | 6.103966 | 41.750299 | 34.080094 | 0 | 15.533487 | 28.295552 | 95.547503 | 13.089513 | 29.82892 | 0 | 5.749512 | 22.100912 | 0 | 5.749512 | 0 | 95.187573 | 35.386519 | 11.835812 | 64.356677 | 29.257873 | 0 | 0 | 0 | 246.97 | 52.546815 | 37.567213 | 0 | 42.293701 | 57.177894 | 0 | 17.032644 | 19.056471 | 6.923737 | 15.625982 | 15.65042 | 37.064035 | 0 | 46.292785 | 25.747142 | 11.283858 | -2.170381 | 3.465878 | 0.462359 | 4.343247 | -4.738923 | 0.655172 | 45 | 9 | 15 | 1 | 1 | 2 | 1 | 0 | 1 | 9 | 7 | 16 | 15 | 1 | 1 | 2 | 3 | -0.0461 | 164.9254 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 2 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O
|
2,036 | 12.056677 | 12.056677 | 0.139956 | -1.622776 | 0.455748 | 340.284 | 324.156 | 340.079432 | 130 | 0 | 0.281685 | -0.480699 | 0.480699 | 0.281685 | 1.083333 | 1.833333 | 2.541667 | 16.706197 | 9.991994 | 2.44477 | -2.389646 | 2.288332 | -2.597476 | 5.612291 | -0.277202 | 2.556572 | 1.891065 | 740.208856 | 17.430357 | 12.27232 | 12.27232 | 11.401086 | 7.145 | 7.145 | 5.42553 | 5.42553 | 3.787719 | 3.787719 | 2.465369 | 2.465369 | -2.17 | 247,547.715497 | 16.679545 | 6.3803 | 2.948831 | 134.815942 | 39.423514 | 30.176113 | 5.749512 | 11.718817 | 5.946308 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 12.132734 | 17.696186 | 6.606882 | 39.423514 | 0 | 0 | 0 | 0 | 30.705892 | 6.606882 | 34.488796 | 0 | 23.019519 | 10.165653 | 0 | 11.69582 | 0 | 62.845411 | 4.736863 | 0 | 0 | 33.477156 | 0 | 11.323699 | 0 | 149.82 | 42.741565 | 25.220647 | 0 | 17.456067 | 5.563451 | 6.066367 | 18.199101 | 0 | 0 | 0 | 18.997404 | 15.48989 | 0 | 12.056677 | 47.777389 | -0.152036 | -0.404283 | 5.189137 | -7.350539 | -0.606234 | 0 | 0.4 | 24 | 5 | 9 | 1 | 2 | 3 | 0 | 0 | 0 | 9 | 5 | 9 | 3 | 0 | 1 | 1 | 3 | -1.3711 | 77.66 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=C2C=C(C(=O)C=C2OC(=C1)O)OC3C(C(C(C(O3)CO)O)O)O
|
2,037 | 6.682824 | 6.682824 | 0.143935 | 0.143935 | 0.340875 | 119.193 | 110.121 | 119.051718 | 42 | 0 | 0.150595 | -0.378716 | 0.378716 | 0.150595 | 1.714286 | 2.285714 | 2.428571 | 32.166576 | 10.820615 | 1.836989 | -1.899186 | 1.921614 | -2.08925 | 8.131974 | 1.153607 | 1.612197 | 2.821939 | 63.200359 | 5.698671 | 3.977162 | 4.793659 | 3.270056 | 1.939723 | 2.925321 | 1.001388 | 2.138137 | 0.375415 | 1.126246 | 0.168882 | 0.506646 | -0.22 | 29.01955 | 6.78 | 3.95301 | 5.78 | 46.957378 | 11.467335 | 0 | 5.167652 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 0 | 11.761885 | 0 | 12.29761 | 0 | 0 | 16.929537 | 5.409284 | 0 | 11.467335 | 0 | 12.29761 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 11.761885 | 17.465262 | 0 | 5.409284 | 0 | 0 | 0 | 0 | 0 | 75.89 | 0 | 0 | 0 | 5.167652 | 6.544756 | 5.752854 | 11.761885 | 0 | 0 | 0 | 16.876619 | 0 | 1.267361 | 0 | 6.826759 | 10.072963 | 0.74537 | 0 | 0 | 0.587546 | 0 | 0.666667 | 7 | 5 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 2 | 0 | 0 | 0 | 0 | -0.42823 | 33.4265 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 |
C(CSC(=N)N)N
|
2,038 | 13.343503 | 13.343503 | 0.089418 | -0.815585 | 0.735569 | 283.306 | 269.194 | 283.11209 | 106 | 0 | 0.265628 | -0.398707 | 0.398707 | 0.265628 | 1.238095 | 2 | 2.714286 | 19.141241 | 10.146988 | 2.135496 | -2.133998 | 2.178311 | -2.23825 | 5.810563 | 0.456675 | 2.486491 | 2.439047 | 886.314751 | 14.982763 | 11.506549 | 11.506549 | 10.113392 | 6.547032 | 6.547032 | 4.865298 | 4.865298 | 3.437611 | 3.437611 | 2.401547 | 2.401547 | -2.69 | 71,760.12538 | 13.300337 | 5.012255 | 2.163073 | 120.216262 | 5.733667 | 12.498995 | 0 | 0 | 5.559267 | 0 | 9.361637 | 9.374394 | 0 | 0 | 18.199101 | 36.752657 | 5.687386 | 16.590311 | 4.390415 | 16.590311 | 0 | 9.551078 | 0 | 13.598328 | 5.733667 | 64.20623 | 0 | 5.687386 | 11.292934 | 10.077801 | 0 | 0 | 9.551078 | 6.674591 | 6.923737 | 11.387856 | 47.259107 | 0 | 16.590311 | 0 | 60.91 | 6.674591 | 9.184952 | 0 | 11.383671 | 22.277697 | 5.563451 | 4.5671 | 30.331835 | 19.056471 | 4.983979 | 5.733667 | 14.660077 | 0 | 16.959301 | 0.384679 | 7.85512 | 0.089418 | 12.165267 | 0 | 1.052805 | 0 | 0.125 | 21 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 5 | 2 | 0 | 0 | 0 | 3 | 2.74582 | 81.3014 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF
|
2,039 | 10.332226 | 10.332226 | 0.025356 | -0.510921 | 0.413526 | 199.169 | 194.129 | 199.038176 | 72 | 0 | 0.268965 | -0.25831 | 0.268965 | 0.25831 | 1.266667 | 1.8 | 2.2 | 16.62821 | 10.130642 | 2.025214 | -1.923497 | 2.133588 | -1.863928 | 5.621556 | -0.384441 | 2.261521 | 3.019359 | 472.884165 | 11.259149 | 7.544889 | 7.544889 | 7.168234 | 3.934686 | 3.934686 | 2.630262 | 2.630262 | 1.655814 | 1.655814 | 0.948479 | 0.948479 | -2.66 | 2,351.981604 | 10.421037 | 4.540985 | 2.644806 | 85.639704 | 0 | 17.711547 | 0 | 0 | 5.687386 | 0 | 10.114318 | 0 | 10.523783 | 0 | 0 | 23.772206 | 12.132734 | 4.923311 | 4.923311 | 11.763406 | 10.523783 | 0 | 0 | 0 | 0 | 45.516343 | 0 | 12.138443 | 0 | 5.687386 | 0 | 0 | 4.923311 | 0 | 32.776544 | 5.563451 | 29.838573 | 0 | 6.07602 | 0 | 90.72 | 4.923311 | 10.114318 | 0 | 11.260491 | 5.563451 | 0 | 30.341488 | 12.138443 | 0 | 0 | 10.523783 | 0 | 0 | 9.821305 | 27.294513 | 0.518674 | 0 | 9.000701 | 1.364807 | 0 | 0 | 0 | 15 | 0 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 0 | 5 | 2 | 0 | 0 | 0 | 1 | 2.02536 | 52.2994 | 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 | 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 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1C=C(C#N)C#N)[N+](=O)[O-]
|
2,040 | 9.113517 | 9.113517 | 0.095357 | -0.263405 | 0.635904 | 259.272 | 250.2 | 259.085795 | 94 | 0 | 0.153366 | -0.395984 | 0.395984 | 0.153366 | 1.1 | 1.85 | 2.5 | 14.651944 | 10.050988 | 2.076701 | -1.998742 | 2.181918 | -2.0298 | 5.824202 | 1.307701 | 2.929047 | 2.519644 | 830.74182 | 14.535169 | 10.383093 | 10.383093 | 9.689402 | 5.685563 | 5.685563 | 4.006457 | 4.006457 | 2.791921 | 2.791921 | 1.778586 | 1.778586 | -3.49 | 46,829.603333 | 12.953835 | 5.435757 | 2.358464 | 115.015247 | 10.717646 | 18.207664 | 5.573105 | 0 | 0 | 0 | 0 | 0 | 15.785675 | 0 | 6.066367 | 35.224797 | 11.713544 | 11.270144 | 0 | 16.978945 | 15.785675 | 4.983979 | 5.733667 | 0 | 0 | 52.869012 | 0 | 18.207664 | 5.733667 | 0 | 0 | 0 | 4.983979 | 0 | 33.993339 | 5.563451 | 47.30556 | 0 | 16.978945 | 0 | 113.18 | 0 | 0 | 0 | 16.843248 | 0 | 16.466376 | 0 | 18.214463 | 36.531533 | 4.983979 | 21.519342 | 0 | 0 | 3.067495 | 27.651672 | 7.154227 | 0 | 12.754036 | 3.372568 | 0 | 0 | 0 | 20 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 5 | 2 | 0 | 0 | 0 | 2 | 2.33484 | 74.3281 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 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 |
C1=CC2=C(C=CN2)C=C1C=C(C#N)C(=C(C#N)C#N)N
|
2,041 | 10.641961 | 10.641961 | 0.064637 | -0.226971 | 0.317329 | 316.47 | 292.278 | 316.160934 | 118 | 0 | 0.122564 | -0.50734 | 0.50734 | 0.122564 | 1.136364 | 1.545455 | 1.818182 | 32.11694 | 9.78059 | 2.258303 | -2.275113 | 2.396834 | -2.171179 | 7.970652 | 0.423012 | 2.335555 | 3.697877 | 632.793401 | 17.292529 | 14.073692 | 14.968119 | 9.874246 | 7.152871 | 7.600085 | 7.483055 | 7.930269 | 3.43485 | 3.675753 | 2.203812 | 2.318362 | -1.73 | 28,166.794381 | 18.319334 | 6.176762 | 4.142172 | 138.148337 | 5.106527 | 16.86245 | 0 | 0 | 0 | 0 | 5.409284 | 0 | 5.261892 | 12.628789 | 41.542423 | 34.602187 | 11.126903 | 5.573105 | 5.106527 | 23.748526 | 10.671175 | 0 | 0 | 52.372404 | 0 | 34.396193 | 0 | 11.818733 | 0 | 0 | 5.749512 | 12.628789 | 10.150244 | 10.829981 | 16.740396 | 58.232778 | 17.705839 | 0 | 6.07602 | 0 | 67.87 | 0 | 5.106527 | 0 | 21.446802 | 5.749512 | 16.690354 | 0 | 6.07602 | 59.744379 | 12.628789 | 10.671175 | 0 | 3.932631 | 0 | 27.210805 | 2.198893 | 0.302414 | 5.725971 | 1.638148 | 12.21336 | 0 | 0.444444 | 22 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 2 | 0 | 0 | 0 | 1 | 4.80125 | 95.8095 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C(=N)S
|
2,042 | 10.008551 | 10.008551 | 0.034675 | -0.226287 | 0.800464 | 305.175 | 292.071 | 304.021125 | 92 | 0 | 0.133017 | -0.506462 | 0.506462 | 0.133017 | 1.277778 | 1.833333 | 2.277778 | 79.918731 | 9.850221 | 2.199351 | -2.213205 | 2.370387 | -2.113288 | 9.103469 | 0.443244 | 2.282838 | 3.45135 | 567.527384 | 13.922285 | 10.451656 | 12.037653 | 8.290242 | 5.341853 | 6.134852 | 4.930514 | 5.784851 | 2.445656 | 3.050144 | 1.531291 | 2.009208 | -1.78 | 6,382.813855 | 14.281652 | 5.24645 | 3.120675 | 115.108278 | 5.106527 | 23.461059 | 0 | 0 | 0 | 0 | 0 | 0 | 10.523783 | 0 | 20.771212 | 45.11714 | 5.563451 | 4.47272 | 5.106527 | 22.005964 | 10.523783 | 0 | 0 | 26.186202 | 0 | 33.305461 | 0 | 17.887954 | 0 | 0 | 5.749512 | 15.929944 | 5.106527 | 5.41499 | 22.662226 | 31.898115 | 22.178558 | 0 | 6.07602 | 0 | 67.81 | 0 | 5.106527 | 0 | 16.737607 | 10.036171 | 5.563451 | 6.07602 | 12.132734 | 32.909654 | 15.929944 | 10.523783 | 0.552226 | 3.278063 | 0 | 27.48558 | 1.281587 | 0.189922 | 7.095663 | 1.499444 | 5.950848 | 0 | 0.285714 | 18 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 1 | 0 | 0 | 0 | 1 | 3.88276 | 73.7098 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O
|
2,043 | 9.115687 | 9.115687 | 0.026657 | -0.304094 | 0.596276 | 236.234 | 228.17 | 236.069811 | 86 | 0 | 0.153366 | -0.507966 | 0.507966 | 0.153366 | 1.055556 | 1.611111 | 2.055556 | 16.25464 | 10.061722 | 2.072013 | -1.994396 | 2.156662 | -2.029553 | 5.658488 | 0.475061 | 2.389714 | 3.256281 | 617.544422 | 13.543606 | 9.252956 | 9.252956 | 8.616922 | 4.83182 | 4.83182 | 3.27363 | 3.27363 | 2.107659 | 2.107659 | 1.187585 | 1.187585 | -3.23 | 9,941.20975 | 12.837705 | 5.745164 | 2.883313 | 103.918655 | 10.840195 | 23.957176 | 5.573105 | 0 | 0 | 0 | 0 | 0 | 15.785675 | 0 | 12.132734 | 23.772206 | 0 | 11.270144 | 5.106527 | 6.07602 | 15.785675 | 0 | 5.733667 | 0 | 0 | 46.672168 | 0 | 23.957176 | 5.733667 | 0 | 5.749512 | 0 | 5.106527 | 0 | 33.993339 | 5.563451 | 41.108717 | 0 | 6.07602 | 0 | 117.62 | 0 | 0 | 0 | 22.59276 | 5.563451 | 0 | 18.208754 | 24.271177 | 6.069221 | 0 | 26.62587 | 0 | 0 | 0 | 35.39384 | 5.758976 | 0.100843 | 11.145692 | 1.433981 | 0 | 0 | 0 | 18 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 2 | 5 | 2 | 0 | 0 | 0 | 1 | 1.55914 | 64.1362 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1C=C(C#N)C(=C(C#N)C#N)N)O
|
2,044 | 10.393059 | 10.393059 | 0.145136 | -0.723884 | 0.458317 | 215.168 | 210.128 | 215.033091 | 78 | 0 | 0.310234 | -0.502078 | 0.502078 | 0.310234 | 1.4375 | 2.0625 | 2.5 | 16.629381 | 10.118701 | 2.117504 | -1.96743 | 2.264614 | -1.882055 | 5.646377 | -0.385442 | 2.250355 | 3.187086 | 533.408174 | 12.129392 | 7.914752 | 7.914752 | 7.578917 | 4.07496 | 4.07496 | 2.786881 | 2.786881 | 1.748074 | 1.748074 | 1.040846 | 1.040846 | -2.86 | 3,321.524616 | 11.216104 | 4.578408 | 2.336716 | 90.433937 | 5.106527 | 17.711547 | 5.749512 | 0 | 0 | 5.687386 | 10.114318 | 0 | 10.523783 | 0 | 0 | 23.772206 | 6.066367 | 4.923311 | 10.029838 | 11.763406 | 10.523783 | 0 | 0 | 0 | 0 | 39.449975 | 0 | 17.887954 | 0 | 5.687386 | 5.749512 | 0 | 10.029838 | 0 | 32.776544 | 5.563451 | 23.772206 | 0 | 6.07602 | 0 | 110.95 | 16.360209 | 15.220846 | 0 | 5.573105 | 5.563451 | 12.132734 | 12.142387 | 12.138443 | 0 | 0 | 10.523783 | 0 | 0 | 9.669175 | 36.652272 | -0.220307 | -0.505574 | 6.845461 | 1.225641 | 0 | 0 | 0 | 16 | 1 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 1 | 6 | 2 | 0 | 0 | 0 | 1 | 1.73096 | 53.9642 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 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 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]
|
2,045 | 11.166775 | 11.166775 | 0.051667 | -1.094801 | 0.296243 | 231.167 | 226.127 | 231.028006 | 84 | 0 | 0.253468 | -0.285461 | 0.285461 | 0.253468 | 1.235294 | 1.823529 | 2.294118 | 16.784873 | 10.0035 | 2.251069 | -2.131049 | 2.153562 | -2.276514 | 6.477528 | -0.276419 | 2.29357 | 3.216721 | 539.080535 | 12.999636 | 8.284615 | 8.284615 | 7.989601 | 4.211119 | 4.211119 | 2.938353 | 2.938353 | 1.824955 | 1.824955 | 1.09634 | 1.09634 | -2.74 | 4,972.460017 | 12.330126 | 4.85563 | 2.634836 | 95.313672 | 0 | 23.408586 | 0 | 5.783245 | 5.783245 | 0 | 20.00358 | 0 | 10.523783 | 5.226526 | 0 | 23.801165 | 0 | 0 | 20.00358 | 11.56649 | 10.523783 | 5.226526 | 0 | 0 | 0 | 35.071309 | 0 | 12.138443 | 0 | 0 | 0 | 0 | 27.207522 | 9.589074 | 22.662226 | 0 | 35.071309 | 0 | 0 | 0 | 125.42 | 22.490055 | 9.589074 | 0 | 11.146209 | 0 | 18.22806 | 0 | 12.138443 | 0 | 0 | 20.938289 | 0 | 0 | 22.329176 | 33.915652 | -0.883141 | -2.069727 | 3.12841 | 2.912963 | 0 | 0 | 0 | 17 | 2 | 7 | 1 | 0 | 1 | 0 | 0 | 0 | 7 | 2 | 7 | 2 | 0 | 0 | 0 | 1 | 0.00246 | 50.901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 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 | 2 | 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 |
C1=C(C=C(C(=O)C1=O)N(O)O)C=C(C#N)C#N
|
2,046 | 4.684907 | 4.684907 | 0.922549 | 0.922549 | 0.637549 | 234.302 | 220.19 | 234.115698 | 88 | 0 | 0.089669 | -0.252331 | 0.252331 | 0.089669 | 0.833333 | 1.5 | 2.222222 | 14.796475 | 10.086755 | 2.03515 | -2.049677 | 2.204924 | -1.905648 | 5.782613 | 1.261377 | 2.405453 | 2.198257 | 702.868805 | 12.535169 | 10.513229 | 10.513229 | 8.737183 | 6.033079 | 6.033079 | 4.546449 | 4.546449 | 3.227269 | 3.227269 | 2.015982 | 2.015982 | -2.22 | 19,541.902611 | 10.904163 | 4.222863 | 1.860595 | 106.339342 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 4.983979 | 0 | 0 | 30.331835 | 37.107112 | 5.563451 | 22.924173 | 0 | 11.033401 | 0 | 9.967957 | 0 | 13.847474 | 0 | 59.788316 | 0 | 11.257379 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 13.847474 | 11.126903 | 48.661413 | 0 | 22.290781 | 0 | 25.78 | 0 | 0 | 0 | 0 | 0 | 22.290781 | 11.126903 | 0 | 24.395945 | 48.0809 | 0 | 0 | 0 | 9.18189 | 0 | 6.444433 | 0 | 14.332363 | 1.839722 | 4.201592 | 0 | 0.125 | 18 | 0 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 2 | 1 | 0 | 0 | 0 | 3 | 3.91364 | 74.448 | 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 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3
|
2,047 | 5.297124 | 5.297124 | 0.652326 | 0.652326 | 0.729163 | 266.3 | 252.188 | 266.105528 | 100 | 0 | 0.162529 | -0.492784 | 0.492784 | 0.162529 | 0.85 | 1.5 | 2.15 | 16.507805 | 10.140402 | 2.08648 | -2.087553 | 2.3087 | -1.935977 | 5.805929 | 0.355443 | 2.533581 | 2.158307 | 742.052979 | 13.949383 | 11.329726 | 11.329726 | 9.813193 | 6.257823 | 6.257823 | 4.317174 | 4.317174 | 3.117114 | 3.117114 | 2.087799 | 2.087799 | -2.62 | 58,768.94365 | 12.415666 | 5.168442 | 2.159057 | 116.566433 | 9.473726 | 0 | 11.499024 | 0 | 0 | 0 | 4.983979 | 4.983979 | 0 | 0 | 30.331835 | 0 | 17.696186 | 37.143768 | 9.473726 | 11.033401 | 0 | 9.967957 | 0 | 0 | 14.219595 | 48.661413 | 0 | 22.756403 | 9.473726 | 0 | 11.499024 | 0 | 24.187552 | 0 | 0 | 0 | 48.661413 | 0 | 22.290781 | 0 | 44.24 | 0 | 0 | 0 | 0 | 11.499024 | 22.290781 | 0 | 20.416439 | 42.464569 | 9.967957 | 9.473726 | 10.563545 | 0 | 9.074928 | 0 | 3.438277 | 1.306734 | 13.633184 | 1.767443 | 0 | 3.215889 | 0.125 | 20 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 4 | 3 | 0 | 0 | 0 | 3 | 3.314 | 78.078 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC
|
2,048 | 9.55701 | 9.55701 | 0.144474 | -0.162515 | 0.662954 | 266.3 | 252.188 | 266.105528 | 100 | 0 | 0.15757 | -0.50426 | 0.50426 | 0.15757 | 0.85 | 1.55 | 2.25 | 16.302901 | 10.083216 | 2.068446 | -2.061598 | 2.29699 | -1.908591 | 5.786546 | 0.403734 | 2.425983 | 2.166527 | 812.9262 | 14.275656 | 11.252956 | 11.252956 | 9.541714 | 6.307642 | 6.307642 | 4.883918 | 4.883918 | 3.428894 | 3.428894 | 2.089832 | 2.089832 | -2.62 | 40,610.961833 | 12.415666 | 4.488725 | 2.050797 | 115.92781 | 10.213055 | 0 | 11.499024 | 0 | 0 | 0 | 4.983979 | 4.983979 | 0 | 0 | 0 | 55.306213 | 5.563451 | 22.924173 | 10.213055 | 11.033401 | 0 | 9.967957 | 0 | 13.847474 | 0 | 47.655582 | 0 | 22.756403 | 0 | 0 | 11.499024 | 0 | 20.181012 | 0 | 13.847474 | 11.126903 | 36.528679 | 0 | 22.290781 | 0 | 66.24 | 0 | 10.213055 | 0 | 11.499024 | 11.257379 | 16.596853 | 17.696186 | 12.263211 | 25.980209 | 9.967957 | 0 | 0 | 0 | 8.967887 | 18.900276 | 5.390118 | -0.30699 | 8.631236 | 1.669571 | 4.081235 | 0 | 0.125 | 20 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 3 | 3.32484 | 77.7776 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2=NC=C(N=C2C=C1C)C3=CC(=C(C=C3)O)O
|
2,049 | 6.007272 | 6.007272 | 0.624022 | 0.624022 | 0.786994 | 315.76 | 301.648 | 315.077454 | 112 | 0 | 0.162416 | -0.492842 | 0.492842 | 0.162416 | 1 | 1.772727 | 2.5 | 35.495691 | 10.168835 | 2.10642 | -2.117703 | 2.340147 | -1.974729 | 6.304083 | 0.355521 | 2.536419 | 2.093088 | 823.595134 | 15.526733 | 12.13034 | 12.886269 | 10.70704 | 6.603406 | 6.981371 | 4.581964 | 5.018399 | 3.228008 | 3.463105 | 2.185645 | 2.375933 | -2.53 | 130,369.404065 | 14.40906 | 6.071665 | 2.755574 | 132.419561 | 14.790515 | 12.145183 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 17.667307 | 24.265468 | 22.162611 | 19.736296 | 9.473726 | 34.009114 | 0 | 9.967957 | 0 | 0 | 19.536384 | 47.748156 | 0 | 11.499024 | 14.790515 | 11.505249 | 11.499024 | 11.60094 | 24.187552 | 0 | 0 | 0 | 42.725522 | 5.022633 | 10.902925 | 0 | 56.27 | 0 | 0 | 0 | 0 | 22.33952 | 16.590311 | 6.32732 | 14.219595 | 36.398202 | 15.284746 | 21.074666 | 10.63414 | 6.007272 | 8.573391 | 4.733245 | 1.610614 | 1.925527 | 11.104412 | 1.501121 | 0 | 3.188056 | 0.125 | 22 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 1 | 6 | 4 | 0 | 0 | 0 | 3 | 4.044 | 87.3767 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC
|
2,050 | 9.11332 | 9.11332 | 0.060102 | -0.283352 | 0.513777 | 186.17 | 180.122 | 186.042927 | 68 | 0 | 0.157491 | -0.50426 | 0.50426 | 0.157491 | 1.142857 | 1.785714 | 2.285714 | 16.302879 | 10.125696 | 1.993474 | -1.973043 | 2.251832 | -1.760936 | 5.635522 | 0.403423 | 2.194804 | 3.126975 | 447.990834 | 10.552042 | 7.098255 | 7.098255 | 6.668234 | 3.709811 | 3.709811 | 2.529771 | 2.529771 | 1.551377 | 1.551377 | 0.886458 | 0.886458 | -2.46 | 1,378.336973 | 9.626655 | 3.972239 | 2.024159 | 80.575195 | 10.213055 | 17.711547 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 10.523783 | 0 | 6.066367 | 23.772206 | 0 | 0 | 10.213055 | 6.07602 | 10.523783 | 0 | 0 | 0 | 0 | 29.335657 | 0 | 23.637466 | 0 | 0 | 11.499024 | 0 | 10.213055 | 0 | 22.662226 | 5.563451 | 23.772206 | 0 | 6.07602 | 0 | 88.04 | 0 | 0 | 0 | 17.072128 | 5.563451 | 0 | 24.275121 | 12.138443 | 0 | 0 | 20.736838 | 0 | 0 | 0 | 35.021961 | 0.424528 | -0.521671 | 7.423238 | 1.318611 | 0 | 0 | 0 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | 1.52836 | 48.9746 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=C(C#N)C#N)O)O
|
2,051 | 9.189355 | 9.189355 | 0.086503 | -0.271542 | 0.201706 | 220.253 | 212.189 | 220.030648 | 76 | 0 | 0.15749 | -0.50426 | 0.50426 | 0.15749 | 1.4 | 2.066667 | 2.533333 | 32.116939 | 10.121939 | 2.020515 | -1.990591 | 2.25483 | -1.88027 | 7.970647 | 0.403424 | 2.188488 | 3.13949 | 474.800999 | 11.422285 | 7.598255 | 8.492683 | 7.040913 | 3.959811 | 4.407025 | 2.766575 | 3.213788 | 1.686046 | 1.926949 | 0.950494 | 1.065043 | -1.93 | 1,934.623732 | 11.146511 | 4.529875 | 2.757002 | 92.023033 | 10.213055 | 11.112938 | 11.499024 | 0 | 0 | 0 | 5.409284 | 0 | 5.261892 | 12.628789 | 6.066367 | 23.772206 | 0 | 5.573105 | 10.213055 | 23.748526 | 10.671175 | 0 | 0 | 0 | 0 | 29.335657 | 0 | 17.568245 | 0 | 0 | 11.499024 | 12.628789 | 15.256772 | 0 | 16.740396 | 5.563451 | 23.772206 | 0 | 6.07602 | 0 | 88.1 | 0 | 5.106527 | 0 | 22.115845 | 5.563451 | 0 | 24.275121 | 6.069221 | 0 | 12.628789 | 15.777703 | 0 | 3.730258 | 0 | 33.912547 | 0.600994 | -0.501535 | 5.915976 | 1.397315 | 0 | 0 | 0 | 15 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 5 | 2 | 0 | 0 | 0 | 1 | 1.91185 | 60.0743 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=C(C#N)C(=N)S)O)O
|
2,052 | 10.484087 | 10.484087 | 0.304646 | -1.342533 | 0.380763 | 205.169 | 198.113 | 205.037508 | 76 | 0 | 0.345962 | -0.50426 | 0.50426 | 0.345962 | 1.333333 | 2 | 2.466667 | 16.365929 | 10.117916 | 2.061393 | -1.981769 | 2.252861 | -1.966438 | 5.960377 | -0.131599 | 2.188488 | 3.13949 | 470.800999 | 11.422285 | 7.506504 | 7.506504 | 7.040913 | 3.913935 | 3.913935 | 2.72312 | 2.72312 | 1.661334 | 1.661334 | 0.938743 | 0.938743 | -2.48 | 1,934.623732 | 10.599872 | 4.153515 | 2.479543 | 85.138372 | 15.319582 | 11.642326 | 11.499024 | 0 | 0 | 5.969305 | 0 | 4.794537 | 5.261892 | 0 | 6.066367 | 23.772206 | 0 | 0 | 20.114119 | 12.045325 | 5.261892 | 0 | 0 | 0 | 0 | 29.335657 | 0 | 17.568245 | 0 | 0 | 11.499024 | 0 | 21.288887 | 4.794537 | 11.331113 | 5.563451 | 23.772206 | 0 | 6.07602 | 0 | 101.55 | 11.54241 | 4.794537 | 0 | 11.499024 | 5.563451 | 12.142387 | 18.201955 | 0 | 0 | 0 | 20.581474 | 0 | 0 | 10.484087 | 35.133323 | -0.120982 | -2.016226 | 5.254427 | 1.098704 | 0 | 0 | 0 | 15 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 5 | 2 | 0 | 0 | 0 | 1 | 1.08938 | 50.9974 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=C(C#N)C(=O)O)O)O
|
2,053 | 11.986127 | 11.986127 | 0.10746 | -0.545125 | 0.457475 | 280.283 | 268.187 | 280.084792 | 104 | 0 | 0.265832 | -0.50426 | 0.50426 | 0.265832 | 1.095238 | 1.809524 | 2.428571 | 16.302936 | 10.105829 | 2.09546 | -2.038994 | 2.25532 | -2.127266 | 6.092032 | -0.111962 | 2.489183 | 2.223274 | 730.932463 | 15.242276 | 10.946041 | 10.946041 | 10.096555 | 6.101012 | 6.101012 | 4.238117 | 4.238117 | 2.707209 | 2.707209 | 1.665418 | 1.665418 | -3.26 | 56,514.420321 | 14.155504 | 6.259618 | 3.610244 | 120.951094 | 15.529843 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 24.265468 | 35.90494 | 5.687386 | 0 | 15.007592 | 17.670586 | 5.261892 | 0 | 0 | 0 | 5.316789 | 59.667493 | 0 | 17.568245 | 5.316789 | 5.687386 | 11.499024 | 0 | 16.120235 | 4.794537 | 11.331113 | 5.563451 | 54.104041 | 0 | 6.07602 | 0 | 93.35 | 5.90718 | 15.007592 | 0 | 17.072128 | 11.250838 | 0 | 24.275121 | 24.265468 | 12.135588 | 5.316789 | 5.261892 | 0 | 0 | 11.986127 | 30.287084 | 0.908526 | -1.124845 | 14.612321 | 1.330787 | 0 | 0 | 0 | 21 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 5 | 3 | 0 | 0 | 0 | 2 | 2.64348 | 78.4333 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
|
2,054 | 12.20046 | 12.20046 | 0.085305 | -0.503317 | 0.45975 | 308.337 | 292.209 | 308.116092 | 116 | 0 | 0.261924 | -0.50426 | 0.50426 | 0.261924 | 1.173913 | 1.869565 | 2.478261 | 16.30294 | 10.072369 | 2.135035 | -2.133467 | 2.255592 | -2.271032 | 6.014478 | -0.11719 | 2.560232 | 2.16624 | 776.598862 | 16.819626 | 12.523392 | 12.523392 | 11.007239 | 7.005713 | 7.005713 | 5.023801 | 5.023801 | 3.322725 | 3.322725 | 2.044943 | 2.044943 | -3.26 | 140,792.291918 | 16.116429 | 7.140083 | 4.111226 | 133.680978 | 15.529843 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 36.259394 | 0 | 6.041841 | 15.007592 | 11.9832 | 5.261892 | 5.316789 | 0 | 12.965578 | 0 | 65.230944 | 0 | 17.568245 | 5.316789 | 0 | 11.499024 | 0 | 16.120235 | 4.794537 | 11.331113 | 24.092481 | 54.104041 | 0 | 6.07602 | 0 | 93.35 | 5.90718 | 20.269484 | 0 | 23.113969 | 5.563451 | 5.563451 | 24.275121 | 0 | 43.324794 | 5.316789 | 0 | 0 | 0 | 12.20046 | 30.655848 | 1.289493 | -1.075622 | 15.081788 | 1.35338 | 1.827987 | 0 | 0.111111 | 23 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 5 | 4 | 0 | 0 | 0 | 2 | 2.88218 | 86.3613 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
|
2,055 | 12.200235 | 12.200235 | 0.033426 | -0.64781 | 0.298295 | 297.266 | 286.178 | 297.063722 | 110 | 0 | 0.203192 | -0.50426 | 0.50426 | 0.203192 | 0.909091 | 1.5 | 2.045455 | 16.306513 | 10.011126 | 2.141019 | -2.029913 | 2.277922 | -2.012459 | 6.138285 | 0.103483 | 2.500988 | 2.399244 | 817.771258 | 16.275656 | 11.185768 | 11.185768 | 10.417923 | 6.125576 | 6.125576 | 4.450585 | 4.450585 | 2.913154 | 2.913154 | 1.765682 | 1.765682 | -3.46 | 75,279.735474 | 14.93894 | 5.891049 | 2.991579 | 124.9897 | 20.42611 | 11.642326 | 22.998047 | 5.783245 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 6.066367 | 41.971307 | 5.563451 | 0 | 25.220647 | 11.859265 | 5.261892 | 0 | 0 | 0 | 0 | 53.09821 | 0 | 29.067269 | 0 | 0 | 22.998047 | 0 | 26.209355 | 0 | 11.331113 | 15.92144 | 41.971307 | 0 | 6.07602 | 0 | 121.78 | 11.532757 | 25.220647 | 0 | 28.385092 | 5.563451 | 12.132734 | 30.341488 | 6.069221 | 0 | 0 | 5.261892 | 0 | 0 | 12.200235 | 46.344289 | 0.156926 | -2.176403 | 9.06682 | 1.241466 | 0 | 0 | 0 | 22 | 4 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 4 | 6 | 3 | 0 | 0 | 0 | 2 | 2.29888 | 77.4637 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 |
C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O
|
2,056 | 12.028054 | 12.028054 | 0.05574 | -0.460068 | 0.329828 | 322.364 | 304.22 | 322.131742 | 122 | 0 | 0.261454 | -0.50426 | 0.50426 | 0.261454 | 1.125 | 1.875 | 2.541667 | 16.302941 | 10.096395 | 2.087948 | -2.0492 | 2.253709 | -2.253931 | 6.012228 | -0.116554 | 2.60024 | 1.90035 | 776.944064 | 17.363597 | 13.067362 | 13.067362 | 11.596555 | 7.558119 | 7.558119 | 5.263021 | 5.263021 | 3.446162 | 3.446162 | 2.179838 | 2.179838 | -3.26 | 253,076.143866 | 17.099522 | 8.392914 | 4.886717 | 140.045921 | 15.529843 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 42.1773 | 6.544756 | 0 | 15.007592 | 11.9832 | 5.261892 | 5.316789 | 0 | 12.841643 | 6.544756 | 65.230944 | 0 | 17.568245 | 5.316789 | 0 | 11.499024 | 0 | 22.664991 | 11.215359 | 11.331113 | 17.547725 | 54.104041 | 0 | 6.07602 | 0 | 93.35 | 5.90718 | 15.007592 | 0 | 17.072128 | 12.108208 | 12.841643 | 29.838573 | 0 | 36.401057 | 5.316789 | 5.261892 | 0 | 0 | 12.028054 | 30.543388 | 1.600419 | -1.015318 | 15.892783 | 2.984826 | 0.465849 | 0 | 0.157895 | 24 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 5 | 6 | 0 | 0 | 0 | 2 | 2.75378 | 91.1343 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
|
2,057 | 12.049861 | 12.049861 | 0.04801 | -0.449282 | 0.313298 | 336.391 | 316.231 | 336.147393 | 128 | 0 | 0.261454 | -0.50426 | 0.50426 | 0.261454 | 1.08 | 1.84 | 2.52 | 16.302942 | 10.085113 | 2.087594 | -2.050407 | 2.253807 | -2.251407 | 6.012204 | -0.116558 | 2.626614 | 1.822058 | 792.333719 | 18.070703 | 13.774469 | 13.774469 | 12.096555 | 8.058119 | 8.058119 | 5.616574 | 5.616574 | 3.696162 | 3.696162 | 2.341449 | 2.341449 | -3.26 | 413,282.024149 | 18.084068 | 9.137368 | 5.702153 | 146.410863 | 15.529843 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 48.598122 | 6.544756 | 0 | 15.007592 | 11.9832 | 5.261892 | 5.316789 | 0 | 19.262465 | 6.544756 | 65.230944 | 0 | 17.568245 | 5.316789 | 0 | 11.499024 | 0 | 22.664991 | 11.215359 | 11.331113 | 23.968546 | 54.104041 | 0 | 6.07602 | 0 | 93.35 | 5.90718 | 15.007592 | 0 | 17.072128 | 12.108208 | 19.262465 | 29.838573 | 0 | 24.268323 | 17.449523 | 5.261892 | 0 | 0 | 12.049861 | 30.600856 | 1.678519 | -0.999388 | 16.091294 | 4.087276 | 0.491582 | 0 | 0.2 | 25 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 5 | 7 | 0 | 0 | 0 | 2 | 3.14388 | 95.7513 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
C1=CC=C(C=C1)CCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
|
2,058 | 13.761142 | 13.761142 | 0.038839 | -0.907574 | 0.248324 | 600.688 | 559.36 | 600.295928 | 234 | 0 | 0.305348 | -0.465968 | 0.465968 | 0.305348 | 1.162791 | 1.883721 | 2.465116 | 19.142151 | 9.872457 | 2.329722 | -2.261291 | 2.21767 | -2.46971 | 5.973783 | -0.143188 | 3.579755 | 1.793488 | 1,277.178659 | 31.517933 | 25.113273 | 25.113273 | 20.459637 | 14.713644 | 14.713644 | 11.277439 | 11.277439 | 7.45497 | 7.45497 | 5.146505 | 5.146505 | -4.09 | 2,223,265,992.535792 | 33.412567 | 15.946475 | 10.294852 | 250.213004 | 25.210324 | 11.577468 | 11.477173 | 11.814359 | 5.90718 | 5.969305 | 23.972686 | 4.390415 | 0 | 0 | 31.136872 | 63.144853 | 43.33042 | 12.648723 | 37.623059 | 29.474089 | 0 | 21.107029 | 17.753718 | 78.30356 | 13.151638 | 53.166683 | 0 | 0 | 15.950366 | 4.390415 | 0 | 0 | 59.866073 | 30.335833 | 30.494676 | 74.687484 | 34.85493 | 0 | 0 | 0 | 156.7 | 41.602473 | 28.363101 | 0 | 61.510333 | 30.710099 | 0 | 18.199101 | 39.827683 | 0 | 21.107029 | 9.259958 | 23.605399 | 0 | 64.476426 | 12.180096 | 0.687727 | -3.343469 | 5.699303 | 1.176808 | 7.684376 | 0 | 0.548387 | 43 | 3 | 11 | 0 | 1 | 1 | 1 | 1 | 2 | 8 | 3 | 12 | 16 | 0 | 1 | 1 | 3 | 3.04892 | 154.0816 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC2=CC=C(C=C2)F)CC(=O)C(C(C)C)NC(=O)C3=NOC(=C3)C
|
2,059 | 9.134153 | 9.134153 | 0.167139 | -0.636467 | 0.468472 | 202.169 | 196.121 | 202.037842 | 74 | 0 | 0.199797 | -0.504147 | 0.504147 | 0.199797 | 1.066667 | 1.533333 | 1.933333 | 16.327817 | 10.114242 | 2.066872 | -2.013055 | 2.353375 | -1.779656 | 5.662314 | 0.367538 | 2.219586 | 3.264256 | 467.37439 | 11.422285 | 7.468119 | 7.468119 | 7.078917 | 3.850085 | 3.850085 | 2.689382 | 2.689382 | 1.643918 | 1.643918 | 0.964889 | 0.964889 | -2.66 | 2,024.262326 | 10.421037 | 4.032329 | 2.172291 | 85.369429 | 15.319582 | 17.711547 | 17.248535 | 0 | 0 | 0 | 0 | 0 | 10.523783 | 0 | 0 | 23.772206 | 0 | 0 | 15.319582 | 6.07602 | 10.523783 | 0 | 0 | 0 | 0 | 23.26929 | 0 | 29.386978 | 0 | 0 | 17.248535 | 0 | 15.319582 | 0 | 22.662226 | 5.563451 | 17.705839 | 0 | 6.07602 | 0 | 108.27 | 17.248535 | 0 | 0 | 11.136556 | 0 | 12.132734 | 6.07602 | 12.138443 | 0 | 0 | 25.843365 | 0 | 0 | 0 | 44.22759 | 0.083694 | -1.670764 | 5.513369 | 1.179444 | 0 | 0 | 0 | 15 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 3 | 5 | 1 | 0 | 0 | 0 | 1 | 1.23396 | 50.6394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N
|
2,060 | 11.276983 | 11.276983 | 0.01467 | -0.810238 | 0.372874 | 397.481 | 382.361 | 397.055483 | 136 | 0 | 0.258872 | -0.504043 | 0.504043 | 0.258872 | 1.444444 | 2.222222 | 2.888889 | 32.194587 | 10.066958 | 2.131739 | -2.100791 | 2.374455 | -2.119115 | 7.999365 | -0.113652 | 3.081797 | 1.90283 | 1,050.48367 | 19.388541 | 14.300543 | 15.933536 | 13.01157 | 7.813601 | 9.615696 | 5.501135 | 7.754251 | 3.718452 | 5.946626 | 2.415612 | 4.456338 | -3.02 | 1,503,386.631122 | 18.761646 | 8.118421 | 4.216222 | 163.455104 | 15.577058 | 11.642326 | 15.838679 | 0 | 5.90718 | 0 | 4.794537 | 4.983979 | 5.261892 | 11.336786 | 23.894619 | 35.90494 | 11.316305 | 17.326418 | 14.637928 | 45.298491 | 5.261892 | 4.983979 | 5.733667 | 10.092509 | 7.109798 | 53.09821 | 0 | 17.568245 | 10.47053 | 0 | 11.499024 | 23.098671 | 23.107483 | 10.547391 | 11.331113 | 11.126903 | 46.310963 | 0 | 16.292641 | 0 | 109.23 | 5.90718 | 9.901065 | 0 | 17.072128 | 16.879757 | 14.556276 | 24.947703 | 29.538741 | 24.265468 | 4.983979 | 15.732422 | 7.17733 | 3.064301 | 15.836725 | 19.417444 | 7.088986 | -0.093978 | 12.86787 | 1.371179 | 0 | 1.43681 | 0.105263 | 27 | 3 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 2 | 8 | 6 | 0 | 0 | 0 | 3 | 3.69508 | 106.6242 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N
|
2,061 | 8.522625 | 8.522625 | 0.092747 | 0.092747 | 0.661288 | 184.198 | 176.134 | 184.063663 | 68 | 0 | 0.129769 | -0.496768 | 0.496768 | 0.129769 | 1.214286 | 1.785714 | 2.214286 | 16.465253 | 10.135779 | 1.939868 | -1.980054 | 2.128872 | -1.816211 | 5.61767 | 0.414536 | 2.264492 | 2.954287 | 402.086133 | 10.388905 | 7.689427 | 7.689427 | 6.795555 | 3.958304 | 3.958304 | 2.554779 | 2.554779 | 1.667709 | 1.667709 | 0.956352 | 0.956352 | -2.26 | 1,666.666182 | 9.825179 | 4.689507 | 2.364148 | 82.465215 | 4.736863 | 23.461059 | 0 | 0 | 0 | 0 | 0 | 0 | 10.523783 | 0 | 12.132734 | 23.772206 | 0 | 7.109798 | 4.736863 | 6.07602 | 10.523783 | 0 | 0 | 0 | 7.109798 | 35.402024 | 0 | 17.887954 | 4.736863 | 0 | 5.749512 | 0 | 7.109798 | 0 | 22.662226 | 5.563451 | 29.838573 | 0 | 6.07602 | 0 | 56.81 | 0 | 0 | 0 | 5.573105 | 0 | 11.312963 | 6.07602 | 43.513708 | 0 | 0 | 15.260646 | 4.976103 | 0 | 0 | 17.04525 | 0.901914 | 0.747792 | 10.71756 | 1.527222 | 0 | 1.584159 | 0.090909 | 14 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 3 | 2 | 0 | 0 | 0 | 1 | 2.12576 | 52.197 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)C=C(C#N)C#N
|
2,062 | 11.282745 | 11.282745 | 0.097814 | -0.386874 | 0.588943 | 273.288 | 258.168 | 273.100108 | 104 | 0 | 0.337344 | -0.50795 | 0.50795 | 0.337344 | 1.15 | 1.85 | 2.5 | 16.523312 | 10.143485 | 2.051741 | -2.087965 | 2.227352 | -2.024665 | 5.891813 | 0.060051 | 2.476638 | 2.036769 | 607.77062 | 14.535169 | 10.959482 | 10.959482 | 9.596555 | 6.030218 | 6.030218 | 4.235501 | 4.235501 | 2.85204 | 2.85204 | 1.752808 | 1.752808 | -2.69 | 35,049.386453 | 13.734989 | 5.96788 | 3.198073 | 115.996721 | 20.266706 | 11.499024 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 42.464569 | 17.795594 | 12.673249 | 19.744455 | 11.656692 | 0 | 0 | 0 | 6.544756 | 12.426586 | 53.591472 | 0 | 11.499024 | 5.316789 | 5.687386 | 11.499024 | 0 | 23.292158 | 11.281619 | 0 | 15.92144 | 42.464569 | 0 | 0 | 0 | 78.79 | 0 | 15.007592 | 0 | 17.468329 | 17.671659 | 5.687386 | 25.308899 | 24.265468 | 0 | 10.053652 | 0 | 4.614142 | 0 | 11.282745 | 22.108447 | 1.847864 | -0.176578 | 11.131957 | 0 | 0.358933 | 1.33249 | 0.133333 | 20 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 3 | 5 | 4 | 0 | 0 | 0 | 2 | 2.4965 | 74.8798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O
|
2,063 | 10.706309 | 10.706309 | 0.222139 | -0.842533 | 0.369813 | 204.185 | 196.121 | 204.053492 | 76 | 0 | 0.258872 | -0.50426 | 0.50426 | 0.258872 | 1.4 | 2.066667 | 2.533333 | 16.302922 | 10.112817 | 2.043126 | -1.984555 | 2.252359 | -2.118065 | 6.001026 | -0.11365 | 2.188488 | 3.13949 | 472.046112 | 11.422285 | 7.63664 | 7.63664 | 7.040913 | 3.979004 | 3.979004 | 2.782219 | 2.782219 | 1.696385 | 1.696385 | 0.95541 | 0.95541 | -2.48 | 1,934.623732 | 10.599872 | 4.153515 | 2.479543 | 85.684029 | 15.946722 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 6.066367 | 23.772206 | 0 | 0 | 15.007592 | 11.9832 | 5.261892 | 0 | 5.733667 | 0 | 0 | 29.335657 | 0 | 17.568245 | 5.733667 | 0 | 11.499024 | 0 | 16.120235 | 4.794537 | 11.331113 | 5.563451 | 23.772206 | 0 | 6.07602 | 0 | 107.34 | 5.90718 | 4.794537 | 0 | 17.072128 | 5.563451 | 0 | 24.275121 | 6.069221 | 0 | 0 | 21.208614 | 0 | 0 | 10.706309 | 26.713479 | 5.102647 | -1.44416 | 5.531355 | 1.223704 | 0 | 0 | 0 | 15 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 5 | 2 | 0 | 0 | 0 | 1 | 0.49008 | 52.556 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=C(C#N)C(=O)N)O)O
|
2,064 | 10.918275 | 10.918275 | 0.313477 | -0.988926 | 0.507186 | 299.436 | 274.236 | 299.155515 | 114 | 0 | 0.326568 | -0.479695 | 0.479695 | 0.326568 | 1.2 | 1.85 | 2.35 | 32.166492 | 10.118084 | 2.169301 | -2.115249 | 2.100653 | -2.409988 | 7.990129 | -0.140337 | 2.313739 | 3.995085 | 384.579865 | 15.543606 | 12.732436 | 13.548933 | 9.324275 | 6.692204 | 7.846905 | 4.999431 | 6.074346 | 2.601015 | 3.572419 | 1.497707 | 2.497771 | -1.23 | 13,322.506765 | 18.77 | 10.54476 | 10.670459 | 125.259485 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 11.761885 | 0 | 23.298249 | 33.612855 | 18.429444 | 0 | 14.695602 | 23.63837 | 0 | 5.316789 | 0 | 46.578433 | 11.505707 | 23.298249 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 34.53056 | 9.589074 | 0 | 40.536592 | 23.298249 | 0 | 0 | 0 | 66.4 | 12.011146 | 9.589074 | 0 | 5.90718 | 5.752854 | 18.594497 | 29.831831 | 0 | 0 | 38.24004 | 5.106527 | 0 | 1.512402 | 21.78993 | 11.375277 | 2.632578 | -0.152915 | -0.808444 | 6.399475 | 7.58503 | 0 | 0.6 | 20 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 9 | 0 | 0 | 0 | 0 | 3.0016 | 84.9875 | 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 | 3 | 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(=CCSCC(C(=O)O)NC(=O)C)C)C
|
2,065 | 11.095518 | 11.095518 | 0.313647 | -0.988938 | 0.228906 | 435.674 | 394.346 | 435.280715 | 170 | 0 | 0.326568 | -0.479695 | 0.479695 | 0.326568 | 0.8 | 1.266667 | 1.7 | 32.166492 | 10.046562 | 2.169787 | -2.115481 | 2.140661 | -2.409988 | 7.990136 | -0.140338 | 2.63 | 4.120188 | 655.304887 | 22.940947 | 19.715564 | 20.532061 | 14.111969 | 10.793158 | 11.947858 | 8.177735 | 9.25265 | 4.663963 | 5.635368 | 2.79431 | 3.794374 | -1.75 | 1,483,903.651268 | 28.25 | 16.984072 | 17.13768 | 187.5297 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 11.761885 | 0 | 46.596499 | 73.143616 | 18.429444 | 0 | 14.695602 | 23.63837 | 0 | 5.316789 | 0 | 86.109194 | 11.505707 | 46.596499 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 34.53056 | 9.589074 | 0 | 80.067353 | 46.596499 | 0 | 0 | 0 | 66.4 | 12.011146 | 9.589074 | 0 | 5.90718 | 5.752854 | 44.277783 | 40.97804 | 0 | 0 | 64.239555 | 5.106527 | 0 | 1.523132 | 22.125051 | 11.55057 | 5.608586 | -0.169958 | -0.822498 | 15.684592 | 12.167191 | 0 | 0.6 | 30 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 15 | 0 | 0 | 0 | 0 | 6.4546 | 130.9695 | 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 | 7 | 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(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)C)C
|
2,066 | 6.165093 | 6.165093 | 0.53588 | 0.53588 | 0.612478 | 153.269 | 134.117 | 153.15175 | 64 | 0 | 0.010078 | -0.327166 | 0.327166 | 0.010078 | 1.181818 | 1.818182 | 2.181818 | 14.740774 | 9.779556 | 2.459386 | -2.305626 | 2.49571 | -2.377811 | 4.99126 | 0.222145 | 2.442322 | 2.111372 | 150.951767 | 8.008072 | 7.585422 | 7.585422 | 5.198377 | 4.95436 | 4.95436 | 4.731929 | 4.731929 | 3.816654 | 3.816654 | 3.369208 | 3.369208 | -0.04 | 529.98395 | 7.600932 | 2.478921 | 1.012969 | 69.351958 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 42.934089 | 6.041841 | 0 | 0 | 0 | 0 | 0 | 29.405292 | 39.15178 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 6.041841 | 0 | 23.671624 | 33.109939 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 6.041841 | 23.671624 | 19.262465 | 0 | 0 | 13.847474 | 5.733667 | 0 | 0 | 0 | 0 | 6.165093 | 3.510602 | 0.53588 | 4.305833 | 4.649259 | 0 | 1 | 11 | 2 | 1 | 2 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 2 | 0 | 2 | 2 | 2.0158 | 47.1344 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1C2CCC(C2)C1N
|
2,067 | 14.407347 | 14.407347 | 0.006203 | -1.290258 | 0.304856 | 538.644 | 504.372 | 538.246772 | 206 | 0 | 0.321041 | -0.491341 | 0.491341 | 0.321041 | 0.525 | 0.85 | 1.2 | 16.485113 | 9.986418 | 2.467448 | -2.350393 | 2.276081 | -2.520432 | 5.758489 | -0.056524 | 3.067166 | 1.499004 | 1,221.333873 | 27.735629 | 22.198433 | 22.198433 | 19.597357 | 13.468525 | 13.468525 | 9.873568 | 9.873568 | 7.149841 | 7.149841 | 4.97641 | 4.97641 | -4.33 | 1,577,487,104.953956 | 27.244974 | 13.15049 | 6.621556 | 234.378081 | 29.4866 | 36.92072 | 0 | 0 | 0 | 6.031115 | 0 | 4.794537 | 0 | 0 | 97.061873 | 35.392371 | 13.089513 | 12.083682 | 24.481318 | 6.031115 | 0 | 9.799819 | 0 | 37.381127 | 13.213764 | 132.454244 | 0 | 11.499024 | 9.473726 | 4.794537 | 11.499024 | 0 | 63.549367 | 13.089513 | 0 | 11.126903 | 121.327341 | 0 | 0 | 0 | 82.47 | 24.291614 | 15.007592 | 0 | 32.334391 | 11.499024 | 11.126903 | 0 | 9.799819 | 121.327341 | 0 | 9.473726 | 12.078718 | 0 | 17.624842 | 23.214118 | 1.807218 | 1.232684 | 35.797392 | -2.580516 | 0.492212 | 0 | 0.242424 | 40 | 2 | 7 | 0 | 1 | 1 | 4 | 0 | 4 | 5 | 2 | 7 | 10 | 0 | 1 | 1 | 5 | 4.7414 | 152.8296 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C1=CC=C(C=C1)CN2C(C(C(C(N(C2=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5
|
2,068 | 14.839446 | 14.839446 | 0.150427 | -4.453713 | 0.158383 | 664.777 | 624.457 | 664.245452 | 250 | 0 | 0.283033 | -0.491816 | 0.491816 | 0.283033 | 0.659574 | 1.06383 | 1.468085 | 32.238934 | 9.985032 | 2.508443 | -2.340874 | 2.316644 | -2.520458 | 7.863194 | -0.076909 | 3.154061 | 1.55785 | 1,642.487579 | 33.39033 | 25.947361 | 26.763858 | 22.705077 | 15.197642 | 16.594605 | 11.266475 | 13.100177 | 8.1693 | 10.154477 | 5.464303 | 7.413672 | -3.85 | 30,778,251,647.45285 | 34.483597 | 15.828699 | 8.360596 | 274.544609 | 34.636698 | 36.92072 | 6.290027 | 0 | 10.209329 | 0 | 0 | 0 | 17.028229 | 0 | 84.929139 | 40.955823 | 25.762762 | 18.690564 | 43.054495 | 10.209329 | 0 | 8.610432 | 0 | 50.278036 | 20.323561 | 131.448413 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 82.069514 | 34.642587 | 0 | 28.543833 | 109.194607 | 0 | 0 | 0 | 149.23 | 40.79097 | 28.843907 | 0 | 32.910159 | 33.75283 | 8.610432 | 7.109798 | 97.061873 | 12.132734 | 0 | 14.210589 | 48.943704 | 0 | 0 | 43.097679 | 2.320769 | 0.945109 | 28.651326 | -4.290686 | -1.002161 | -3.082407 | 0.314286 | 47 | 4 | 11 | 0 | 1 | 1 | 4 | 0 | 4 | 9 | 4 | 12 | 13 | 0 | 1 | 1 | 5 | 2.9958 | 174.245 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C1=CC=C(C=C1)CN2C(C(C(C(N(S2(=O)=O)CC3=CC=C(C=C3)CO)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5)O
|
2,069 | 11.06355 | 11.06355 | 0.160545 | -1.368684 | 0.677353 | 221.212 | 210.124 | 221.068808 | 84 | 0 | 0.335189 | -0.479617 | 0.479617 | 0.335189 | 1.3125 | 2 | 2.5625 | 16.371162 | 9.924861 | 2.415499 | -2.189168 | 2.350366 | -2.422003 | 5.888659 | -0.143201 | 2.572598 | 2.512763 | 482.872949 | 11.922285 | 8.434538 | 8.434538 | 7.448213 | 4.839278 | 4.839278 | 3.953584 | 3.953584 | 3.003125 | 3.003125 | 2.057441 | 2.057441 | -1.88 | 4,540.635693 | 10.631604 | 3.312718 | 1.366254 | 91.501685 | 15.946722 | 5.538925 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 6.066367 | 36.10128 | 0 | 5.563451 | 19.802129 | 11.938611 | 0 | 0 | 5.733667 | 18.380568 | 0 | 34.889456 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.151665 | 16.754284 | 0 | 27.905713 | 18.199101 | 0 | 0 | 0 | 100.62 | 17.477536 | 9.589074 | 0 | 5.563451 | 23.968546 | 0 | 18.199101 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 21.811992 | 17.864232 | 5.815846 | -2.095397 | 4.381111 | 0.805548 | 0 | 0 | 0.272727 | 16 | 4 | 5 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 3 | 5 | 2 | 0 | 0 | 0 | 2 | 0.5696 | 55.2235 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 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 |
C1CC(C2=C1C=C(C=C2)C(=O)O)(C(=O)O)N
|
2,070 | 11.219815 | 11.219815 | 0.097407 | -0.097407 | 0.566968 | 160.176 | 152.112 | 160.063663 | 60 | 0 | 0.255382 | -0.398222 | 0.398222 | 0.255382 | 1.166667 | 2 | 2.75 | 16.137907 | 10.135175 | 1.977977 | -1.978717 | 2.151792 | -2.044534 | 5.912564 | 1.277236 | 2.071169 | 3.045081 | 473.157384 | 8.552042 | 6.37235 | 6.37235 | 5.787694 | 3.6475 | 3.6475 | 2.615271 | 2.615271 | 1.848903 | 1.848903 | 1.245509 | 1.245509 | -1.77 | 737.336179 | 6.91066 | 2.373364 | 0.870558 | 68.834128 | 10.717646 | 0 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 18.199101 | 22.656678 | 0 | 0 | 16.459835 | 0 | 4.983979 | 0 | 0 | 5.733667 | 40.816116 | 0 | 0 | 11.292934 | 5.687386 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 35.256849 | 0 | 10.772448 | 0 | 58.88 | 0 | 4.794537 | 0 | 5.559267 | 11.07361 | 5.386224 | 0 | 30.462312 | 0 | 4.983979 | 5.733667 | 0 | 0 | 13.810185 | 1.443287 | 6.2125 | 0 | 7.102454 | 1.598241 | 0 | 0 | 0 | 12 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 2 | 1.1103 | 48.9811 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C=CNC2=O)C(=C1)N
|
2,071 | 11.597941 | 11.597941 | 0.126047 | -0.319063 | 0.82209 | 326.44 | 300.232 | 326.199428 | 128 | 0 | 0.110569 | -0.39175 | 0.39175 | 0.110569 | 1.208333 | 2 | 2.791667 | 16.294677 | 9.623764 | 2.757416 | -2.620558 | 2.683615 | -2.723042 | 5.668583 | -0.210921 | 2.972718 | 1.595723 | 723.345329 | 16.377951 | 14.338378 | 14.338378 | 11.608226 | 9.568368 | 9.568368 | 8.806751 | 8.806751 | 8.462271 | 8.462271 | 7.880246 | 7.880246 | -1.1 | 758,613.954825 | 14.10962 | 4.169324 | 1.204324 | 142.619572 | 15.112965 | 6.227901 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 25.122838 | 36.810189 | 42.069542 | 12.145807 | 10.213055 | 5.687386 | 0 | 4.89991 | 17.753718 | 62.058583 | 11.947582 | 29.82892 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 52.618027 | 5.41499 | 17.753718 | 31.749654 | 24.265468 | 0 | 0 | 0 | 46.94 | 0 | 10.213055 | 0 | 17.746858 | 35.879241 | 19.262465 | 11.250838 | 0 | 0 | 48.036697 | 0 | 0 | 0 | 4.829903 | 22.632108 | 2.513391 | 1.135528 | 9.702676 | 2.555057 | 2.191436 | 2.189901 | 0.7 | 24 | 2 | 4 | 1 | 5 | 6 | 1 | 0 | 1 | 4 | 2 | 4 | 1 | 1 | 4 | 5 | 7 | 1.5545 | 91.7346 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
|
2,072 | 13.617768 | 13.617768 | 0.038232 | -1.690395 | 0.333089 | 569.607 | 534.327 | 569.226096 | 220 | 0 | 0.315612 | -0.507159 | 0.507159 | 0.315612 | 1.146341 | 1.853659 | 2.487805 | 16.693471 | 9.666628 | 2.527009 | -2.458344 | 2.535255 | -2.537121 | 6.300756 | -0.257642 | 2.921252 | 1.687943 | 1,420.467376 | 29.963373 | 23.580381 | 23.580381 | 19.338461 | 13.608242 | 13.608242 | 11.278747 | 11.278747 | 8.77115 | 8.77115 | 6.499835 | 6.499835 | -3.35 | 878,082,949.277047 | 29.152978 | 10.485587 | 4.521539 | 236.801933 | 39.536608 | 17.41693 | 12.073272 | 5.783245 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 19.056471 | 45.136088 | 35.573839 | 42.14965 | 49.02031 | 17.535795 | 0 | 4.89991 | 0 | 75.272663 | 21.205142 | 57.646177 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 94.207807 | 19.005126 | 0 | 88.101595 | 24.265468 | 0 | 0 | 0 | 163.06 | 65.155702 | 34.809721 | 0 | 58.685015 | 0 | 0 | 31.375266 | 13.847474 | 18.995254 | 0 | 14.210589 | 17.340224 | 0 | 42.143234 | 44.509161 | -2.270245 | -4.421795 | 5.143554 | -3.091689 | 3.407533 | 4.823357 | 0.5 | 41 | 4 | 11 | 2 | 1 | 3 | 2 | 0 | 2 | 11 | 4 | 11 | 5 | 0 | 1 | 1 | 5 | 2.1583 | 143.9532 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N(C)C)O
|
2,073 | 10.670837 | 10.670837 | 0.012315 | -0.708428 | 0.577471 | 200.581 | 195.541 | 199.99887 | 68 | 0 | 0.270465 | -0.365553 | 0.365553 | 0.270465 | 1.538462 | 2.153846 | 2.538462 | 35.495691 | 10.173441 | 2.113747 | -1.974428 | 2.211499 | -2.109619 | 6.335251 | -0.38443 | 2.027219 | 3.202105 | 378.000446 | 10.008072 | 6.359324 | 7.115253 | 6.019745 | 3.258571 | 3.636535 | 2.28551 | 2.69271 | 1.428946 | 1.741655 | 0.817413 | 1.085327 | -1.62 | 668.98223 | 9.467873 | 3.403888 | 1.940787 | 78.254 | 5.733667 | 0 | 0 | 5.90718 | 5.687386 | 0 | 14.908855 | 0 | 0 | 0 | 11.60094 | 6.066367 | 12.132734 | 15.509396 | 9.717848 | 23.195506 | 0 | 0 | 5.733667 | 0 | 0 | 38.899504 | 0 | 0 | 5.733667 | 5.687386 | 0 | 11.60094 | 10.830491 | 0 | 10.114318 | 10.357989 | 18.199101 | 5.022633 | 0 | 0 | 86.23 | 10.830491 | 14.908855 | 0 | 16.273471 | 0 | 6.066367 | 12.132734 | 0 | 0 | 0 | 17.334607 | 0 | 5.563179 | 20.335334 | 10.252725 | 4.852406 | -0.708428 | 3.482562 | 0 | 0 | 0 | 0 | 13 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 6 | 2 | 0 | 0 | 0 | 1 | 1.3471 | 46.6243 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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 |
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N
|
2,074 | 12.078212 | 12.078212 | 0.164871 | -1.73461 | 0.084188 | 578.784 | 520.32 | 578.402998 | 238 | 0 | 0.508329 | -0.43142 | 0.508329 | 0.43142 | 0.675 | 1.175 | 1.65 | 16.738156 | 9.785944 | 2.502528 | -2.419307 | 2.282535 | -2.625533 | 5.599458 | -0.213725 | 2.950459 | 2.013669 | 607.03851 | 29.589365 | 24.960897 | 24.960897 | 19.36581 | 15.638926 | 15.638926 | 11.188196 | 11.188196 | 7.859874 | 7.859874 | 5.110038 | 5.110038 | -1.01 | 362,052,786.179594 | 37.015648 | 23.541117 | 15.28365 | 240.903613 | 44.480089 | 31.022748 | 6.103966 | 0 | 0 | 6.155366 | 0 | 4.794537 | 0 | 0 | 103.236062 | 6.420822 | 19.634586 | 19.31773 | 49.274626 | 6.155366 | 0 | 0 | 5.917906 | 146.280681 | 33.537325 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 101.849126 | 18.947452 | 5.917906 | 109.656883 | 0 | 0 | 0 | 0 | 155.14 | 55.303952 | 30.327174 | 0 | 13.213764 | 6.606882 | 12.841643 | 97.0013 | 0 | 0 | 6.923737 | 18.947452 | 20.901421 | 0 | 12.078212 | 49.343513 | 0 | -1.179758 | 0 | 11.135318 | 2.253431 | 1.467863 | 0.966667 | 40 | 5 | 10 | 1 | 0 | 1 | 0 | 0 | 0 | 10 | 5 | 10 | 24 | 1 | 0 | 1 | 1 | 3.867 | 151.986 | 0 | 5 | 5 | 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 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCCOCC(COC(=O)OC1C(C(C(C(C1O)O)O)CO)O)OC
|
2,075 | 12.726298 | 12.726298 | 0.055021 | -1.111757 | 0.68111 | 406.504 | 380.296 | 406.156243 | 152 | 0 | 0.326047 | -0.479709 | 0.479709 | 0.326047 | 1.25 | 1.928571 | 2.535714 | 32.166573 | 10.050167 | 2.368946 | -2.273965 | 2.218994 | -2.520128 | 8.131069 | -0.144078 | 3.150716 | 2.007668 | 724.566048 | 20.681434 | 16.090005 | 16.906501 | 13.290601 | 9.301969 | 10.287567 | 6.982426 | 8.17935 | 4.693932 | 5.767125 | 3.217582 | 3.844867 | -2.35 | 1,615,624.050873 | 21.944556 | 10.264345 | 6.085897 | 168.40789 | 15.323226 | 12.083682 | 5.115277 | 11.814359 | 0 | 5.969305 | 14.383612 | 4.794537 | 0 | 0 | 49.017457 | 18.405095 | 31.560075 | 0 | 24.284676 | 34.660827 | 0 | 10.216698 | 5.917906 | 45.193621 | 12.29761 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 57.28667 | 25.59897 | 5.917906 | 32.252569 | 30.331835 | 0 | 0 | 0 | 103.78 | 23.960167 | 24.284676 | 0 | 23.361184 | 25.139253 | 17.325336 | 11.823647 | 6.923737 | 30.331835 | 5.316789 | 0 | 0 | 1.08725 | 49.645667 | 12.015781 | 0.809661 | -1.756266 | 7.35162 | 1.363964 | 3.648989 | 0 | 0.5 | 28 | 2 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 8 | 8 | 0 | 1 | 1 | 2 | 1.7053 | 106.7505 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CC(CSC(=O)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O
|
2,076 | 11.95265 | 11.95265 | 0.03714 | -0.130448 | 0.586932 | 269.772 | 249.612 | 269.118257 | 100 | 0 | 0.243316 | -0.36389 | 0.36389 | 0.243316 | 1.277778 | 1.833333 | 2.222222 | 35.495663 | 10.018822 | 2.193088 | -2.257187 | 2.268977 | -2.348034 | 6.290217 | -0.11679 | 2.426246 | 3.276613 | 384.530507 | 13.543606 | 11.202153 | 11.958082 | 8.6886 | 6.150641 | 6.685163 | 4.005149 | 4.27241 | 2.908434 | 3.137066 | 2.024292 | 2.168569 | -1.06 | 10,651.221923 | 14.999032 | 7.391222 | 3.238714 | 113.689107 | 4.736863 | 12.61082 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 11.60094 | 32.046576 | 23.968546 | 7.109798 | 5.687386 | 9.5314 | 23.195506 | 0 | 0 | 0 | 26.689118 | 24.620527 | 29.326004 | 0 | 0 | 4.89991 | 5.687386 | 0 | 11.60094 | 25.627797 | 22.373043 | 0 | 24.974377 | 18.199101 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 18.518 | 0 | 29.655933 | 0 | 12.009707 | 18.199101 | 13.847474 | 16.337803 | 5.126806 | 5.676669 | 13.58228 | 0 | 3.240494 | -0.167588 | 6.105805 | 1.747923 | 4.387324 | 1.578065 | 0.5 | 18 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 4 | 6 | 0 | 0 | 0 | 1 | 2.9871 | 75.28 | 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 | 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 |
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
|
2,077 | 11.084961 | 11.084961 | 0.168527 | -0.99623 | 0.562757 | 202.254 | 184.11 | 202.131742 | 82 | 0 | 0.325705 | -0.479717 | 0.479717 | 0.325705 | 1.428571 | 2 | 2.357143 | 16.368243 | 10.03837 | 2.197222 | -2.154851 | 2.043989 | -2.416814 | 5.830265 | -0.141808 | 2.01948 | 4.089957 | 204.233748 | 11.137828 | 8.617081 | 8.617081 | 6.468433 | 4.692204 | 4.692204 | 3.626562 | 3.626562 | 1.711821 | 1.711821 | 1.090477 | 1.090477 | -1.1 | 749.227125 | 12.9 | 6.368357 | 5.529263 | 83.665819 | 16.156983 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 12.338728 | 12.965578 | 0 | 14.695602 | 11.876485 | 0 | 5.316789 | 11.651574 | 32.730958 | 6.544756 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 29.56961 | 9.589074 | 5.917906 | 26.689118 | 0 | 0 | 0 | 0 | 92.42 | 12.011146 | 9.589074 | 0 | 24.790664 | 6.420822 | 0 | 0 | 0 | 13.847474 | 5.316789 | 10.840195 | 0 | 0 | 21.813711 | 11.223503 | 5.174249 | -1.070465 | -0.797176 | 0.604683 | 4.051495 | 0 | 0.777778 | 14 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 6 | 0 | 0 | 0 | 0 | -0.0493 | 52.6929 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)CCN
|
2,078 | 11.348449 | 11.348449 | 0.244676 | -1.066803 | 0.677961 | 236.271 | 220.143 | 236.116092 | 92 | 0 | 0.326047 | -0.479709 | 0.479709 | 0.326047 | 1.352941 | 1.941176 | 2.411765 | 16.368258 | 10.059192 | 2.210532 | -2.155192 | 2.031853 | -2.477909 | 5.861305 | -0.141435 | 2.286845 | 2.677492 | 389.997032 | 12.836499 | 9.589619 | 9.589619 | 8.002908 | 5.331049 | 5.331049 | 3.87781 | 3.87781 | 2.3108 | 2.3108 | 1.353042 | 1.353042 | -1.88 | 5,278.037811 | 13.186138 | 6.004079 | 4.239061 | 99.628087 | 16.156983 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 30.331835 | 12.487189 | 6.420822 | 6.041841 | 14.695602 | 11.876485 | 0 | 5.316789 | 5.733667 | 25.42824 | 0 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 29.066694 | 16.009896 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 92.42 | 23.960167 | 9.589074 | 0 | 6.420822 | 0 | 5.563451 | 6.923737 | 0 | 30.331835 | 5.316789 | 10.840195 | 0 | 0 | 22.354847 | 11.410594 | 6.224521 | -1.531311 | 7.452664 | 0.244676 | 1.510676 | 0 | 0.333333 | 17 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 5 | 5 | 0 | 0 | 0 | 1 | 0.1457 | 63.3619 | 1 | 0 | 0 | 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 | 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(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
|
2,079 | 11.434439 | 11.434439 | 0.385219 | -0.597692 | 0.841608 | 255.745 | 237.601 | 255.102606 | 94 | 0 | 0.322658 | -0.458164 | 0.458164 | 0.322658 | 1.411765 | 1.941176 | 2.411765 | 35.495691 | 9.981447 | 2.244381 | -2.258499 | 2.189332 | -2.376291 | 6.30083 | -0.157001 | 2.199753 | 2.655697 | 384.910865 | 13.052042 | 10.365669 | 11.121598 | 7.799331 | 5.529187 | 5.907152 | 4.772708 | 5.209144 | 2.291774 | 2.54375 | 1.495184 | 1.621172 | -1.06 | 3,871.565115 | 14.002735 | 5.516826 | 4.753706 | 106.904222 | 10.47053 | 11.642892 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 23.733674 | 38.467397 | 11.443455 | 0 | 9.5314 | 17.570245 | 0 | 0 | 5.733667 | 38.834925 | 0 | 34.851553 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 17.612197 | 15.952222 | 0 | 26.334663 | 24.265468 | 5.022633 | 0 | 0 | 52.32 | 11.642892 | 4.794537 | 0 | 5.969305 | 11.443455 | 5.563451 | 0 | 6.923737 | 38.112943 | 0 | 22.07147 | 5.336524 | 5.806899 | 11.434439 | 0.69364 | 5.960031 | -0.385219 | 6.882747 | 0.627608 | 5.337776 | 0 | 0.461538 | 17 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 4 | 0 | 0 | 0 | 1 | 2.5515 | 68.9764 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N
|
2,080 | 11.068855 | 11.068855 | 0.397677 | -0.532743 | 0.832712 | 265.338 | 250.218 | 265.088498 | 96 | 0 | 0.41319 | -0.452572 | 0.452572 | 0.41319 | 1.555556 | 2.388889 | 3.111111 | 32.166535 | 10.30475 | 2.065448 | -1.981235 | 2.234176 | -2.112857 | 7.988913 | 0.186461 | 2.768685 | 2.19399 | 553.246141 | 12.957819 | 10.318223 | 11.134719 | 8.723877 | 5.70165 | 6.687249 | 3.729409 | 4.897737 | 2.332056 | 3.531696 | 1.505334 | 2.310611 | -1.69 | 16,664.71645 | 12.758811 | 5.769922 | 2.950965 | 109.314626 | 9.720841 | 0 | 0 | 5.948339 | 0 | 6.09324 | 5.316789 | 9.778516 | 0 | 11.761885 | 6.923737 | 30.372776 | 4.895483 | 18.143199 | 9.5314 | 34.836866 | 0 | 9.967957 | 0 | 18.240042 | 18.17944 | 18.199101 | 0 | 0 | 5.316789 | 10.742876 | 0 | 11.761885 | 28.923848 | 4.736863 | 0 | 13.344559 | 23.094585 | 0 | 11.033401 | 0 | 67.01 | 6.09324 | 4.794537 | 0 | 0 | 5.948339 | 23.207077 | 12.005281 | 11.761885 | 18.199101 | 26.945346 | 0 | 4.51282 | 1.803109 | 19.547608 | 2.50903 | 1.726627 | 1.487867 | 6.002804 | 0.606966 | 2.15289 | 1.316945 | 0.333333 | 18 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 6 | 4 | 0 | 0 | 0 | 2 | 3.2433 | 73.1364 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 |
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
|
2,081 | 9.968935 | 9.968935 | 0.048362 | -0.652662 | 0.638951 | 239.315 | 218.147 | 239.152144 | 96 | 0 | 0.120607 | -0.507584 | 0.507584 | 0.120607 | 1.294118 | 1.941176 | 2.470588 | 16.270835 | 10.035211 | 2.14116 | -2.22869 | 2.220182 | -2.380971 | 5.36128 | 0.162624 | 2.252839 | 2.720206 | 371.417591 | 13.052042 | 10.565255 | 10.565255 | 7.831517 | 5.690098 | 5.690098 | 5.192962 | 5.192962 | 2.484411 | 2.484411 | 1.460058 | 1.460058 | -1.1 | 4,163.247059 | 13.962893 | 5.489653 | 4.340801 | 101.918561 | 20.636371 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 38.467397 | 17.647133 | 12.710848 | 15.319582 | 0 | 0 | 5.316789 | 0 | 39.020985 | 6.544756 | 29.326004 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 27.403264 | 6.606882 | 0 | 38.002081 | 18.199101 | 0 | 0 | 0 | 72.72 | 6.103966 | 10.213055 | 0 | 17.895319 | 17.671659 | 0 | 6.066367 | 12.132734 | 20.771212 | 5.316789 | 5.106527 | 0 | 0 | 0 | 31.611335 | 1.054123 | 0.048362 | 4.758964 | -0.652662 | 6.263212 | 0 | 0.538462 | 17 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 4 | 4 | 0 | 0 | 0 | 1 | 1.306 | 66.7451 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
|
2,082 | 10.462637 | 10.462637 | 0.020062 | -0.867321 | 0.843096 | 228.675 | 215.571 | 228.055322 | 82 | 0 | 0.307316 | -0.492044 | 0.492044 | 0.307316 | 1.533333 | 2.266667 | 2.8 | 35.495691 | 10.139701 | 2.050135 | -2.070701 | 2.252391 | -2.006174 | 6.316581 | -0.135727 | 2.154682 | 2.736223 | 349.686313 | 11.259149 | 8.495046 | 9.250975 | 7.130229 | 4.76176 | 5.139724 | 3.183751 | 3.590951 | 1.81333 | 2.1087 | 1.158 | 1.415694 | -1.22 | 2,014.627708 | 11.852569 | 5.609936 | 3.795909 | 93.628681 | 9.84339 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 24.591044 | 24.117007 | 0 | 18.050337 | 14.637928 | 17.570245 | 0 | 0 | 0 | 19.76538 | 6.606882 | 28.785186 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 17.682715 | 11.215359 | 0 | 18.90801 | 18.199101 | 5.022633 | 0 | 0 | 46.53 | 5.969305 | 4.794537 | 0 | 6.420822 | 22.942479 | 6.420822 | 0 | 18.199101 | 6.923737 | 0 | 21.44433 | 5.366535 | 5.930655 | 10.462637 | 9.054567 | 0.677175 | -0.26301 | 5.04358 | 0.889865 | 2.615773 | 0 | 0.363636 | 15 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 4 | 5 | 0 | 0 | 0 | 1 | 2.7559 | 58.5778 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 |
CCCOC1=C(C=C(C=C1)CC(=O)O)Cl
|
2,083 | 13.858159 | 13.858159 | 0.076726 | -1.544909 | 0.417196 | 521.05 | 483.754 | 520.222781 | 198 | 0 | 0.306028 | -0.457495 | 0.457495 | 0.306028 | 1.166667 | 1.833333 | 2.472222 | 35.495746 | 9.456581 | 2.73417 | -2.606501 | 2.693502 | -2.651888 | 6.208803 | -0.205373 | 3.041816 | 1.794098 | 1,032.915578 | 26.629028 | 21.713461 | 22.46939 | 16.850262 | 13.023677 | 13.460113 | 11.444091 | 12.004674 | 9.653188 | 10.098449 | 8.037145 | 8.535723 | -1.99 | 63,791,005.838143 | 27.055746 | 9.392249 | 3.799336 | 217.160836 | 14.580253 | 0 | 17.991178 | 5.783245 | 0 | 11.938611 | 19.178149 | 0 | 0 | 11.60094 | 46.267811 | 43.250317 | 40.884524 | 6.103966 | 33.758402 | 35.10604 | 0 | 0 | 34.501605 | 83.804899 | 6.606882 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 52.300615 | 28.651875 | 34.501605 | 66.722794 | 23.801165 | 0 | 0 | 0 | 106.97 | 46.863736 | 24.284676 | 0 | 54.094422 | 12.841643 | 5.573105 | 0 | 25.999515 | 26.847232 | 0 | 21.074666 | 11.278964 | 7.039193 | 50.545944 | 11.354657 | -2.055973 | -2.444736 | 0 | 5.785881 | 8.690514 | 0 | 0.714286 | 36 | 1 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 8 | 6 | 3 | 0 | 3 | 4 | 3.9427 | 132.9478 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 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 |
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3C2C(CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC
|
2,084 | 10.532093 | 10.532093 | 0.103153 | -0.552636 | 0.416305 | 190.268 | 176.156 | 190.077599 | 70 | 0 | 0.432578 | -0.322658 | 0.432578 | 0.322658 | 1.666667 | 2.25 | 2.666667 | 32.166619 | 10.231913 | 2.118871 | -2.132376 | 2.17362 | -2.193612 | 8.001257 | 0.15315 | 2.038206 | 3.831747 | 180.245189 | 9.612884 | 7.749309 | 8.565805 | 5.515167 | 3.500069 | 4.724814 | 2.670827 | 4.131274 | 1.229448 | 2.387056 | 0.299495 | 0.447938 | -0.71 | 319.998315 | 11.29 | 5.028018 | 5.008837 | 76.726304 | 5.316789 | 0 | 0 | 0 | 0 | 6.09324 | 4.837589 | 4.794537 | 11.761885 | 0 | 5.155713 | 20.103244 | 11.794694 | 6.214601 | 9.632126 | 24.069726 | 0 | 5.316789 | 5.155713 | 18.594497 | 13.303441 | 0 | 0 | 0 | 5.316789 | 4.794537 | 0 | 11.761885 | 30.358304 | 4.837589 | 0 | 13.847474 | 5.155713 | 0 | 0 | 0 | 50.69 | 6.09324 | 4.794537 | 0 | 4.747022 | 0 | 0 | 7.047672 | 17.976486 | 20.103244 | 15.31009 | 0 | -0.103153 | 1.625339 | 14.967024 | 5.81428 | 0 | 0 | 0 | 3.001748 | 3.961066 | 1.483697 | 0.714286 | 12 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 5 | 3 | 0 | 0 | 0 | 0 | 1.4698 | 51.6267 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C=NOC(=O)NC)SC
|
2,085 | 6.761998 | 6.761998 | 0.066358 | -1.365525 | 0.31183 | 364.914 | 356.85 | 361.875716 | 98 | 0 | 0.166379 | -0.10933 | 0.166379 | 0.10933 | 0.833333 | 1.222222 | 1.611111 | 35.540308 | 9.752512 | 2.848354 | -2.369295 | 2.810578 | -2.456469 | 6.653218 | 0.30534 | 2.974697 | 2.032345 | 480.660677 | 13.085422 | 8.938995 | 13.474569 | 8.275728 | 5.77774 | 8.045527 | 5.625769 | 8.90142 | 5.123356 | 9.415856 | 4.47806 | 7.614273 | 1.22 | 20,189.266771 | 12.922961 | 3.339877 | 0.973445 | 135.170681 | 0 | 9.748345 | 4.333354 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 58.5558 | 30.092446 | 0 | 10.064573 | 0 | 69.605639 | 0 | 0 | 23.671624 | 20.50252 | 0 | 22.216613 | 0 | 0 | 0 | 0 | 0 | 69.605639 | 14.081699 | 0 | 23.671624 | 6.420822 | 22.216613 | 0 | 0 | 0 | 0 | 14.081699 | 0 | 0 | 11.835812 | 21.900385 | 6.420822 | 0 | 0 | 0 | 12.15204 | 69.605639 | -1.365525 | 39.211245 | -2.128287 | 0.653765 | 0 | 0.815154 | 0 | 5.39698 | 0 | 0 | 0.666667 | 18 | 0 | 0 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 2 | 4 | 5.2702 | 78.054 | 0 | 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 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 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 |
C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
|
2,086 | 10.717127 | 10.717127 | 0.039375 | -5.302083 | 0.32829 | 249.096 | 235.992 | 249.016725 | 86 | 0 | 0.368935 | -0.367523 | 0.368935 | 0.367523 | 1.071429 | 1.428571 | 1.642857 | 31.244091 | 10.311369 | 2.580159 | -2.283717 | 2.686511 | -2.289019 | 7.715284 | 0.121474 | 1.951667 | 5.08346 | 257.414382 | 11.62132 | 7.145662 | 8.934517 | 6.06066 | 3.59777 | 6.822494 | 2.754628 | 6.7632 | 1.649323 | 5.525772 | 0.800216 | 3.056589 | 0.22 | 484.013516 | 14.22 | 4.384127 | 2.853202 | 80.071018 | 30.413841 | 0 | 0 | 0 | 5.083228 | 15.191525 | 9.130097 | 0 | 0 | 0 | 0 | 12.965578 | 6.420822 | 0 | 33.81027 | 15.191525 | 0 | 0 | 5.733667 | 17.924871 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 15.191525 | 36.308158 | 9.130097 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 161.31 | 26.695574 | 14.236624 | 0 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 0 | 25.307314 | 21.434255 | 0 | 34.507988 | 5.913557 | 5.005227 | 0 | 0 | -0.856373 | -0.039375 | -10.604167 | 1 | 14 | 7 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 6 | 10 | 5 | 0 | 0 | 0 | 0 | -1.2732 | 47.3264 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
|
2,087 | 13.868554 | 13.868554 | 0.002529 | 0.002529 | 0.442246 | 436.68 | 392.328 | 436.334131 | 176 | 0 | 0.16177 | -0.299367 | 0.299367 | 0.16177 | 0.84375 | 1.46875 | 2.1875 | 16.142141 | 9.561757 | 2.725904 | -2.468029 | 2.76201 | -2.429606 | 6.016244 | -0.126419 | 3.209733 | 1.408243 | 909.79238 | 23.007707 | 21.29926 | 21.29926 | 14.876352 | 13.640083 | 13.640083 | 14.693536 | 14.693536 | 12.917773 | 12.917773 | 11.844041 | 11.844041 | -0.92 | 15,938,838.229938 | 21.60248 | 6.194719 | 2.244182 | 194.921027 | 0 | 5.783245 | 5.783245 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 48.121359 | 102.271264 | 23.671624 | 0 | 9.589074 | 11.56649 | 0 | 0 | 69.00321 | 92.908996 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 11.56649 | 9.589074 | 69.00321 | 92.908996 | 12.15204 | 0 | 0 | 0 | 34.14 | 0 | 9.589074 | 0 | 28.080784 | 52.488917 | 24.835569 | 32.104108 | 0 | 0 | 48.121359 | 0 | 0 | 0 | 27.521407 | 0 | 1.698679 | 4.409975 | 0 | 8.947359 | 19.089247 | 0 | 0.866667 | 32 | 0 | 2 | 6 | 0 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 6 | 0 | 6 | 6 | 6.8778 | 127.786 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 |
CC1CCC2C3C1(CC2(C)C)C(C(=O)C3)CC4C5C6CCC(C5(CC6(C)C)C(=C)C4=O)C
|
2,088 | 5.934857 | 5.934857 | 0.315906 | 0.315906 | 0.088356 | 508.804 | 452.356 | 508.468942 | 210 | 0 | 0.194948 | -0.369617 | 0.369617 | 0.194948 | 0.527778 | 0.888889 | 1.222222 | 15.194793 | 9.997074 | 2.061606 | -2.119074 | 2.129199 | -2.416276 | 5.970669 | 0.461923 | 2.853416 | 4.049649 | 601.110338 | 27.020451 | 23.566664 | 23.566664 | 17.353304 | 14.091956 | 14.091956 | 9.482997 | 9.482997 | 6.269017 | 6.269017 | 3.686239 | 3.686239 | -2.52 | 37,839,260.924594 | 33.48 | 22.913229 | 19.751247 | 219.903381 | 22.93467 | 0 | 23.838218 | 0 | 0 | 0 | 30.603196 | 0 | 0 | 0 | 79.061522 | 37.519099 | 26.179026 | 0 | 0 | 23.838218 | 0 | 10.633577 | 54.740101 | 104.744808 | 26.179026 | 0 | 0 | 0 | 33.568247 | 0 | 0 | 0 | 50.017244 | 0 | 11.835812 | 104.744808 | 19.969619 | 0 | 0 | 0 | 177.58 | 0 | 0 | 0 | 0 | 48.763543 | 51.614443 | 38.52493 | 0 | 0 | 58.298145 | 22.93467 | 0 | 0 | 17.480008 | 5.757561 | 23.701541 | 2.439046 | 0 | 13.412821 | 11.542357 | 0 | 0.846154 | 36 | 10 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 6 | 10 | 19 | 0 | 0 | 0 | 0 | 3.4176 | 157.309 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 2 | 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 | 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 | 5 | 0 |
CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N
|
2,089 | 10.126516 | 10.126516 | 0.420455 | -0.594841 | 0.527791 | 400.647 | 356.295 | 400.334131 | 164 | 0 | 0.08113 | -0.39267 | 0.39267 | 0.08113 | 1.137931 | 1.896552 | 2.62069 | 16.284202 | 9.604353 | 2.499293 | -2.442008 | 2.594921 | -2.355717 | 5.383136 | 0.0861 | 3.002888 | 1.713302 | 642.923238 | 21.181434 | 19.291404 | 19.291404 | 13.71907 | 12.169118 | 12.169118 | 10.966008 | 10.966008 | 8.429924 | 8.429924 | 6.728497 | 6.728497 | -0.86 | 2,643,370.154916 | 22.816934 | 9.518233 | 5.074466 | 178.729911 | 10.213055 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 71.261494 | 78.757753 | 6.420822 | 12.207933 | 10.213055 | 0 | 0 | 0 | 29.086615 | 104.111098 | 0 | 35.450289 | 0 | 0 | 0 | 0 | 0 | 0 | 22.420988 | 0 | 29.086615 | 91.903165 | 35.450289 | 0 | 0 | 0 | 40.46 | 12.207933 | 10.213055 | 0 | 0 | 24.17454 | 28.899927 | 51.366573 | 5.573105 | 0 | 46.425925 | 0 | 0 | 0 | 0 | 20.160717 | 3.883813 | 3.198584 | 0 | 15.183147 | 13.82374 | 0 | 0.777778 | 29 | 2 | 2 | 3 | 0 | 3 | 0 | 0 | 0 | 2 | 2 | 2 | 6 | 3 | 0 | 3 | 3 | 6.5898 | 122.5786 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
|
2,090 | 11.950732 | 11.950732 | 0.034819 | -0.297851 | 0.650937 | 389.456 | 362.24 | 389.206304 | 152 | 0 | 0.248633 | -0.492842 | 0.492842 | 0.248633 | 1.321429 | 2.071429 | 2.75 | 16.508987 | 10.176754 | 2.224844 | -2.187272 | 2.334642 | -2.355246 | 5.913478 | -0.129521 | 3.243648 | 1.623839 | 838.674059 | 20.095647 | 16.526676 | 16.526676 | 13.528407 | 9.328574 | 9.328574 | 6.700985 | 6.700985 | 4.751805 | 4.751805 | 3.163408 | 3.163408 | -2.81 | 2,734,641.875307 | 19.937995 | 8.919449 | 4.357577 | 163.71264 | 30.160955 | 11.921829 | 11.499024 | 11.855519 | 0 | 0 | 4.794537 | 4.983979 | 4.983979 | 0 | 0 | 25.328832 | 38.196658 | 19.736296 | 19.005126 | 28.576307 | 0 | 15.284746 | 0 | 25.366431 | 51.597239 | 12.132734 | 0 | 11.499024 | 25.424092 | 11.766202 | 11.499024 | 0 | 62.942765 | 9.5314 | 0 | 19.262465 | 12.132734 | 0 | 10.902925 | 0 | 111.83 | 0 | 4.794537 | 0 | 12.011146 | 53.864545 | 19.262465 | 0 | 26.352329 | 11.947582 | 15.284746 | 19.944256 | 16.023098 | 0 | 22.84488 | 3.620691 | 6.808615 | 2.01527 | 3.554837 | 2.192819 | 1.90215 | 5.037641 | 0.526316 | 28 | 3 | 9 | 0 | 1 | 1 | 1 | 1 | 2 | 8 | 2 | 9 | 8 | 0 | 1 | 1 | 3 | 1.3507 | 106.9251 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
|
2,091 | 2.364769 | 2.364769 | 0.32985 | 0.32985 | 0.508816 | 270.46 | 240.22 | 270.234751 | 110 | 0 | -0.010399 | -0.084721 | 0.084721 | 0.010399 | 1.1 | 1.8 | 2.4 | 14.306188 | 9.724055 | 2.257561 | -2.324858 | 2.40258 | -2.185144 | 5.365585 | 0.376537 | 2.366896 | 2.811123 | 476.1677 | 15.173362 | 14.085422 | 14.085422 | 9.364209 | 7.727833 | 7.727833 | 6.567268 | 6.567268 | 4.228934 | 4.228934 | 2.728582 | 2.728582 | -1.3 | 18,819.189522 | 16.753476 | 7.473774 | 4.997491 | 125.219305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 67.022909 | 57.945509 | 0 | 0 | 0 | 0 | 0 | 0 | 5.41499 | 60.804888 | 0 | 58.748539 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.41499 | 60.804888 | 58.748539 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.41499 | 0 | 35.981778 | 5.573105 | 0 | 77.998544 | 0 | 0 | 0 | 0 | 0 | 6.017387 | 0 | 0 | 17.033553 | 13.365727 | 0 | 0.5 | 20 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 6.5379 | 91.8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
|
2,092 | 10.848704 | 10.848704 | 0.261574 | -0.261574 | 0.516967 | 136.114 | 132.082 | 136.038511 | 50 | 0 | 0.283323 | -0.305963 | 0.305963 | 0.283323 | 1.4 | 2.3 | 3.1 | 16.138375 | 10.325346 | 2.060381 | -1.870672 | 2.049999 | -2.08078 | 5.510876 | 1.038226 | 2.357102 | 2.929586 | 362.1908 | 6.974691 | 4.957376 | 4.957376 | 4.87701 | 2.745086 | 2.745086 | 1.854779 | 1.854779 | 1.254429 | 1.254429 | 0.785732 | 0.785732 | -1.65 | 372.42214 | 5.15986 | 1.662923 | 0.539771 | 55.465602 | 5.098682 | 11.890772 | 5.824404 | 0 | 5.559267 | 0 | 9.893219 | 4.983979 | 4.983979 | 0 | 0 | 0 | 6.196844 | 0 | 0 | 0 | 0 | 20.165321 | 0 | 0 | 0 | 22.877968 | 0 | 11.387856 | 5.559267 | 0 | 0 | 0 | 20.165321 | 0 | 0 | 0 | 17.318701 | 0 | 11.387856 | 0 | 74.43 | 0 | 4.794537 | 0 | 5.559267 | 11.387856 | 0 | 12.524164 | 0 | 0 | 20.165321 | 0 | 0 | 0 | 18.125694 | 5.335278 | 0.226852 | 0.541667 | 0 | 2.770509 | 0 | 0 | 0 | 10 | 2 | 5 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | -0.4022 | 33.6254 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 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 | 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 |
C1=C2C(=NC=NC2=O)NN1
|
2,093 | 9.702247 | 9.702247 | 0.212677 | -0.960683 | 0.472543 | 216.237 | 200.109 | 216.111007 | 86 | 0 | 0.287141 | -0.458956 | 0.458956 | 0.287141 | 1.333333 | 2 | 2.533333 | 16.528344 | 10.05077 | 2.538454 | -2.201892 | 2.35036 | -2.33733 | 5.752909 | -0.008116 | 2.692325 | 2.185695 | 281.28591 | 11.162772 | 8.738174 | 8.738174 | 7.057749 | 4.947207 | 4.947207 | 4.206774 | 4.206774 | 2.991475 | 2.991475 | 2.116605 | 2.116605 | -0.85 | 3,257.712666 | 10.660625 | 3.622232 | 1.487676 | 87.798528 | 24.956355 | 18.249774 | 0 | 0 | 6.02168 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 0 | 14.095344 | 18.628754 | 20.056445 | 6.02168 | 0 | 4.89991 | 10.910311 | 24.35374 | 20.702226 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 71.297138 | 4.736863 | 5.917906 | 0 | 4.992405 | 0 | 0 | 0 | 85.52 | 30.271646 | 10.213055 | 0 | 6.606882 | 6.02168 | 0 | 0 | 18.995254 | 0 | 4.992405 | 9.84339 | 5.487037 | 0 | 5.878679 | 28.428058 | 0 | -0.466481 | -0.02412 | -2.333831 | -0.212677 | 3.576669 | 0.888889 | 15 | 3 | 6 | 1 | 1 | 2 | 0 | 0 | 0 | 6 | 3 | 6 | 1 | 1 | 0 | 1 | 2 | -1.9847 | 52.3724 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 |
CN(C)C1=NC2C(C(C(C2O1)CO)O)O
|
2,094 | 11.285775 | 11.285775 | 0.137144 | -0.479099 | 0.689951 | 300.486 | 268.23 | 300.245316 | 122 | 0 | 0.073758 | -0.38899 | 0.38899 | 0.073758 | 1.227273 | 2.090909 | 2.909091 | 16.286672 | 9.501662 | 2.610231 | -2.553914 | 2.650784 | -2.519543 | 5.197437 | -0.115166 | 2.791225 | 1.624081 | 492.135608 | 15.372033 | 14.18949 | 14.18949 | 10.589265 | 9.611584 | 9.611584 | 8.808514 | 8.808514 | 8.181401 | 8.181401 | 6.987783 | 6.987783 | -0.56 | 165,427.517589 | 14.996301 | 5.227652 | 1.93552 | 135.429796 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 24.648882 | 93.294831 | 0 | 5.601051 | 5.106527 | 0 | 0 | 0 | 29.086615 | 76.733004 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 10.707578 | 0 | 29.086615 | 71.131953 | 24.30408 | 0 | 0 | 0 | 20.23 | 5.601051 | 5.106527 | 0 | 5.41499 | 0 | 36.513267 | 51.366573 | 5.573105 | 6.07602 | 19.578693 | 0 | 0 | 0 | 0 | 11.285775 | 1.45939 | 3.437148 | 0 | 17.012209 | 6.305478 | 0 | 0.809524 | 22 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 2 | 3 | 0 | 3 | 4 | 5.2564 | 91.4668 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34
|
2,095 | 10.772456 | 10.772456 | 0.462787 | -0.803106 | 0.74853 | 219.284 | 202.148 | 219.125929 | 86 | 0 | 0.310185 | -0.480789 | 0.480789 | 0.310185 | 1.4375 | 2 | 2.4375 | 16.366409 | 10.012768 | 2.121417 | -2.090476 | 2.176695 | -2.073178 | 5.752589 | -0.137861 | 2.255964 | 2.673867 | 381.423997 | 12.129392 | 9.656427 | 9.656427 | 7.502908 | 5.214459 | 5.214459 | 3.992594 | 3.992594 | 2.375399 | 2.375399 | 1.285173 | 1.285173 | -1.77 | 3,203.469121 | 12.300274 | 5.351237 | 3.422047 | 95.802013 | 10.423316 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 24.284774 | 31.54366 | 12.232143 | 5.917906 | 9.901065 | 11.656692 | 0 | 0 | 0 | 19.76538 | 11.861545 | 41.98096 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 17.620589 | 4.794537 | 0 | 25.328832 | 36.417508 | 0 | 0 | 0 | 49.33 | 11.887211 | 4.794537 | 0 | 0 | 0 | 23.368699 | 0 | 6.923737 | 31.189205 | 11.895724 | 5.106527 | 0 | 0 | 10.772456 | 12.046148 | 2.847865 | -1.265893 | 7.438998 | 0 | 8.160425 | 0 | 0.307692 | 16 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 5 | 0 | 0 | 0 | 1 | 2.8627 | 65.7965 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O
|
2,096 | 13.019982 | 13.019982 | 0.114223 | -1.699761 | 0.317075 | 434.397 | 412.221 | 434.121297 | 166 | 0 | 0.200746 | -0.507172 | 0.507172 | 0.200746 | 0.903226 | 1.612903 | 2.290323 | 16.709005 | 9.807824 | 2.463197 | -2.413792 | 2.448501 | -2.589638 | 6.153979 | -0.308774 | 2.752605 | 1.826779 | 1,003.895237 | 22.446865 | 16.120307 | 16.120307 | 14.777295 | 9.572402 | 9.572402 | 7.521175 | 7.521175 | 5.602813 | 5.602813 | 4.03117 | 4.03117 | -2.57 | 8,644,406.776847 | 21.654079 | 8.169419 | 3.47662 | 175.709563 | 45.219418 | 42.018856 | 6.290027 | 5.783245 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 23.762553 | 11.126903 | 24.340667 | 50.013955 | 5.783245 | 0 | 0 | 0 | 43.416741 | 6.606882 | 58.149093 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 78.841711 | 16.080608 | 0 | 38.715761 | 30.331835 | 0 | 0 | 0 | 177.14 | 61.556379 | 40.540229 | 0 | 33.566769 | 0 | 0 | 30.331835 | 0 | 0 | 0 | 9.473726 | 11.311293 | 0 | 13.019982 | 70.059682 | 0.389394 | -1.427976 | 6.936615 | -8.86445 | -1.091206 | 0 | 0.380952 | 31 | 7 | 10 | 1 | 1 | 2 | 2 | 0 | 2 | 10 | 7 | 10 | 4 | 0 | 1 | 1 | 4 | -0.9596 | 102.2641 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
|
2,097 | 12.9562 | 12.9562 | 0.111528 | 0.111528 | 0.788848 | 294.358 | 276.214 | 294.148061 | 112 | 0 | 0.256187 | -0.34843 | 0.34843 | 0.256187 | 1.318182 | 2.136364 | 2.909091 | 16.153287 | 10.031063 | 2.296777 | -2.269411 | 2.300668 | -2.370853 | 6.087168 | 0.072495 | 3.054161 | 1.767961 | 874.046637 | 15.26722 | 12.757961 | 12.757961 | 10.664704 | 7.509552 | 7.509552 | 5.848798 | 5.848798 | 4.622742 | 4.622742 | 3.356147 | 3.356147 | -2.56 | 209,851.396776 | 13.127209 | 4.728546 | 1.781346 | 128.123279 | 14.450988 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.983979 | 0 | 0 | 18.199101 | 12.990104 | 42.304031 | 24.129456 | 4.794537 | 16.810105 | 0 | 19.434966 | 7.047672 | 19.889315 | 6.544756 | 53.238024 | 0 | 0 | 0 | 0 | 0 | 0 | 31.886903 | 20.01325 | 6.923737 | 27.439773 | 30.592788 | 0 | 10.902925 | 0 | 53.92 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 46.513738 | 0 | 6.32732 | 37.07042 | 20.601424 | 0 | 2.152482 | 0 | 22.24285 | 1.049491 | 5.088835 | 0.111528 | 8.119351 | 2.567617 | 3.290896 | 2.043617 | 0.294118 | 22 | 1 | 5 | 0 | 1 | 1 | 1 | 2 | 3 | 3 | 1 | 5 | 2 | 0 | 0 | 0 | 4 | 2.40832 | 84.6882 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C
|
2,098 | 14.567193 | 14.567193 | 0.080042 | -2.381818 | 0.123113 | 918.984 | 864.552 | 918.354167 | 350 | 0 | 0.24596 | -0.507885 | 0.507885 | 0.24596 | 0.875 | 1.546875 | 2.203125 | 32.197274 | 9.934927 | 2.447686 | -2.324603 | 2.298854 | -2.618038 | 7.846725 | -0.143655 | 3.820348 | 1.733205 | 2,203.166717 | 47.153243 | 35.173664 | 35.990161 | 30.215763 | 20.552099 | 21.87103 | 16.149308 | 17.581934 | 11.532126 | 12.972013 | 7.701372 | 9.097401 | -6.18 | 40,056,772,405,413.36 | 48.845273 | 20.999372 | 11.491857 | 367.571588 | 73.261186 | 47.026517 | 0 | 53.164618 | 0 | 0 | 47.359733 | 0 | 0 | 0 | 27.192033 | 23.614092 | 36.756897 | 60.394273 | 67.785843 | 74.867112 | 0 | 47.101408 | 17.56948 | 99.939436 | 31.994005 | 23.762553 | 0 | 5.749512 | 42.951188 | 0 | 5.749512 | 0 | 168.136496 | 60.371225 | 11.835812 | 45.597128 | 23.225061 | 0 | 10.902925 | 0 | 380.88 | 175.515446 | 67.785843 | 0 | 27.241848 | 6.420822 | 4.89991 | 25.122838 | 13.847474 | 0 | 42.201499 | 5.733667 | 14.567193 | 0 | 127.424938 | 58.765067 | 5.727573 | -12.054181 | -5.991739 | -4.423169 | 1.755026 | -2.381818 | 0.564103 | 64 | 14 | 24 | 0 | 3 | 3 | 1 | 1 | 2 | 14 | 13 | 25 | 7 | 0 | 1 | 1 | 5 | -5.9202 | 222.2636 | 0 | 3 | 3 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 9 | 9 | 0 | 0 | 0 | 1 | 8 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O
|
2,099 | 10.466533 | 10.466533 | 0.029101 | -1.281627 | 0.54359 | 189.17 | 182.114 | 189.042593 | 70 | 0 | 0.345962 | -0.507944 | 0.507944 | 0.345962 | 1.5 | 2.214286 | 2.714286 | 16.365807 | 10.125847 | 2.046771 | -1.945726 | 2.133028 | -1.966005 | 5.959815 | -0.131598 | 2.135369 | 3.082155 | 429.238406 | 10.552042 | 7.13664 | 7.13664 | 6.630229 | 3.773662 | 3.773662 | 2.569955 | 2.569955 | 1.532074 | 1.532074 | 0.923078 | 0.923078 | -2.28 | 1,274.815304 | 9.805324 | 4.098474 | 2.353812 | 80.344138 | 10.213055 | 17.391838 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 5.261892 | 0 | 12.132734 | 23.772206 | 0 | 0 | 15.007592 | 12.045325 | 5.261892 | 0 | 0 | 0 | 0 | 35.402024 | 0 | 11.818733 | 0 | 0 | 5.749512 | 0 | 16.18236 | 4.794537 | 11.331113 | 5.563451 | 29.838573 | 0 | 6.07602 | 0 | 81.32 | 5.969305 | 4.794537 | 0 | 11.322616 | 5.563451 | 0 | 18.208754 | 18.201955 | 0 | 0 | 15.474946 | 0 | 0 | 10.466533 | 26.093681 | 0.110694 | -1.252526 | 7.551804 | 1.196481 | 0 | 0 | 0 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 1.38378 | 49.3326 | 1 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O
|
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