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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