Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,200
| 9.26191
| 9.26191
| 0.339954
| 0.339954
| 0.66597
| 166.244
| 150.116
| 166.122641
| 66
| 0
| 0.13563
| -0.507727
| 0.507727
| 0.13563
| 1.333333
| 2
| 2.5
| 16.254757
| 10.229266
| 2.151292
| -2.269834
| 2.221267
| -2.392682
| 5.457509
| 0.415335
| 2.045031
| 3.026535
| 268.296019
| 9.190234
| 7.910935
| 7.910935
| 5.559679
| 4.186343
| 4.186343
| 3.521076
| 3.521076
| 2.319279
| 2.319279
| 1.052124
| 1.052124
| -1.02
| 445.816669
| 9.071075
| 3.15159
| 1.768898
| 73.65521
| 5.106527
| 11.436898
| 0
| 0
| 0
| 0
| 4.483031
| 0
| 0
| 0
| 6.066367
| 19.056471
| 6.066367
| 20.6401
| 5.106527
| 5.687386
| 0
| 4.483031
| 0
| 6.923737
| 20.6401
| 24.265468
| 0
| 5.749512
| 4.483031
| 5.687386
| 5.749512
| 0
| 25.746628
| 0
| 0
| 6.923737
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 0
| 5.749512
| 16.715174
| 0
| 6.066367
| 18.199101
| 21.019081
| 0
| 0.8
| 0
| 0
| 9.26191
| 1.136574
| 0.339954
| 7.408935
| 0
| 3.14633
| 4.23963
| 0.4
| 12
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 1.979
| 52.2898
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+](C)(C)C1=CC(=CC=C1)O
|
3,201
| 13.600454
| 13.600454
| 0.001785
| -4.868966
| 0.732809
| 315.678
| 306.606
| 315.027391
| 110
| 0
| 0.444729
| -0.414915
| 0.444729
| 0.414915
| 1.380952
| 2.095238
| 2.714286
| 35.495691
| 9.899831
| 2.615964
| -2.353463
| 2.477271
| -2.489821
| 6.303772
| -0.239064
| 3.189453
| 2.218109
| 673.022298
| 15.250712
| 10.551969
| 11.307898
| 9.816299
| 6.211507
| 6.589471
| 4.926982
| 5.363418
| 3.272306
| 3.507403
| 2.051897
| 2.224
| -1.87
| 81,905.162336
| 14.083532
| 4.567094
| 2.422137
| 122.963305
| 4.736863
| 0
| 0
| 0
| 5.601051
| 12.269539
| 5.316789
| 4.794537
| 13.171245
| 0
| 17.521374
| 36.961179
| 16.503991
| 5.687386
| 22.702645
| 23.381566
| 0
| 0
| 5.917906
| 24.618993
| 5.316789
| 28.785186
| 0
| 11.840869
| 5.316789
| 23.653169
| 0
| 11.60094
| 12.269539
| 10.337914
| 17.758775
| 18.405095
| 18.199101
| 5.022633
| 0
| 0
| 38.33
| 17.870589
| 17.965782
| 0
| 22.191377
| 0
| 18.90801
| 12.132734
| 0
| 0
| 21.89452
| 11.60094
| 45.392117
| 5.781666
| 11.499212
| 2.336437
| -3.271901
| 4.601619
| 3.809742
| -4.537781
| 0
| 0
| 0.357143
| 21
| 1
| 3
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 7
| 0
| 1
| 0
| 1
| 3
| 4.0731
| 69.7887
| 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
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 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
|
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
|
3,202
| 14.380052
| 14.380052
| 0.093133
| -3.849851
| 0.095507
| 630.678
| 591.366
| 630.249488
| 236
| 0
| 0.357802
| -0.460421
| 0.460421
| 0.357802
| 0.977778
| 1.622222
| 2.266667
| 31.191435
| 9.801177
| 2.475079
| -2.392124
| 2.671013
| -2.319649
| 7.582543
| -0.384483
| 3.023875
| 1.444869
| 1,653.446847
| 32.191659
| 26.102274
| 26.996701
| 21.471783
| 15.016947
| 16.559606
| 12.408639
| 14.401779
| 8.101264
| 10.269308
| 5.845269
| 8.377831
| -4.04
| 8,181,574,448.381302
| 32.356259
| 13.527965
| 7.442305
| 263.736647
| 18.684267
| 6.606882
| 0
| 0
| 5.687386
| 13.565068
| 14.679367
| 4.794537
| 0
| 0
| 85.657354
| 43.527933
| 41.270878
| 29.996024
| 28.067254
| 24.93984
| 0
| 0
| 5.41499
| 46.578433
| 31.265312
| 128.203867
| 0
| 0
| 4.89991
| 11.374773
| 0
| 7.595762
| 37.258019
| 29.688699
| 15.529309
| 51.160579
| 106.962645
| 0
| 0
| 0
| 108.21
| 24.406285
| 19.473904
| 0
| 30.923023
| 35.961083
| 22.397047
| 12.132734
| 12.132734
| 76.225885
| 17.032644
| 13.784357
| 32.245279
| 0
| 27.390266
| 12.084757
| 3.889618
| -1.459807
| 26.043817
| 0.37048
| 9.174329
| -3.849851
| 0.342857
| 45
| 0
| 9
| 1
| 1
| 2
| 3
| 0
| 3
| 8
| 0
| 10
| 10
| 0
| 1
| 1
| 5
| 8.1887
| 174.0389
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(C1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5
|
3,203
| 12.002565
| 12.002565
| 0.058353
| -3.790974
| 0.272825
| 478.571
| 448.331
| 478.188606
| 180
| 0
| 0.25086
| -0.377231
| 0.377231
| 0.25086
| 0.848485
| 1.424242
| 2
| 32.233117
| 10.065398
| 2.129754
| -2.123389
| 2.081425
| -2.427098
| 7.887609
| -0.122128
| 2.797201
| 1.472561
| 983.705456
| 24.106237
| 18.235689
| 19.052185
| 15.769876
| 10.409076
| 11.955396
| 7.137276
| 8.698699
| 4.529844
| 5.459075
| 2.794976
| 3.310416
| -2.83
| 15,051,718.812798
| 26.42254
| 13.656782
| 10.101735
| 193.228335
| 25.840971
| 0
| 0
| 15.930471
| 5.90718
| 0
| 9.589074
| 13.556771
| 0
| 0
| 30.331835
| 36.249741
| 18.652964
| 37.364852
| 27.480597
| 21.837651
| 0
| 10.633577
| 10.872641
| 17.358146
| 39.517041
| 65.724207
| 0
| 0
| 21.506218
| 0
| 0
| 0
| 65.791038
| 30.712376
| 0
| 15.92144
| 59.492787
| 0
| 0
| 0
| 162.84
| 16.065132
| 18.006871
| 0
| 29.861481
| 38.349675
| 5.563451
| 24.265468
| 0
| 30.331835
| 10.633577
| 20.346367
| 33.19308
| 0
| 23.933629
| 10.420193
| 7.228671
| -0.577991
| 14.279168
| 0.471059
| 1.926499
| -3.790974
| 0.363636
| 33
| 6
| 10
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 4
| 11
| 14
| 0
| 0
| 0
| 2
| -0.2168
| 122.9175
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
C1=CC=C(C=C1)CC(C(=O)NCCOCCOCCNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)N
|
3,204
| 10.045975
| 10.045975
| 0.022078
| -0.453503
| 0.757835
| 277.372
| 254.188
| 277.19026
| 110
| 0
| 0.165263
| -0.391258
| 0.391258
| 0.165263
| 1.25
| 2.05
| 2.75
| 16.267368
| 10.031978
| 2.19996
| -2.214047
| 2.249345
| -2.20921
| 5.806816
| 0.124299
| 2.83542
| 2.209577
| 551.487881
| 14.535169
| 12.158353
| 12.158353
| 9.647066
| 7.258334
| 7.258334
| 5.240249
| 5.240249
| 3.654661
| 3.654661
| 2.505701
| 2.505701
| -1.69
| 41,677.839573
| 14.713566
| 6.652169
| 3.06626
| 118.609747
| 15.407295
| 11.844021
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 32.607024
| 13.344559
| 0
| 18.473127
| 5.106527
| 16.981741
| 0
| 19.519035
| 0
| 58.09739
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 30.729529
| 0
| 0
| 51.993423
| 12.65464
| 0
| 11.163878
| 0
| 89.85
| 6.103966
| 5.106527
| 0
| 6.041841
| 16.981741
| 12.841643
| 25.589785
| 13.251057
| 4.5671
| 21.875673
| 5.733667
| 1.920621
| 0
| 12.455365
| 10.045975
| 7.092882
| 0.378774
| -0.022078
| 8.299008
| 3.99612
| 0
| 0.642857
| 20
| 3
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 2
| 6
| 7
| 0
| 0
| 0
| 2
| 2.3008
| 79.2122
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCCC(C(C)O)N1C=NC2=C(N=CN=C21)N
|
3,205
| 10.324414
| 10.324414
| 0.276571
| -0.699764
| 0.255381
| 308.506
| 272.218
| 308.27153
| 128
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.727273
| 1.227273
| 1.772727
| 16.365134
| 10.06409
| 1.926914
| -2.00014
| 2.102895
| -1.918368
| 5.660585
| -0.136603
| 2.498265
| 3.170824
| 292.082369
| 16.305272
| 14.564358
| 14.564358
| 10.770056
| 9.288051
| 9.288051
| 6.081581
| 6.081581
| 3.841276
| 3.841276
| 2.450708
| 2.450708
| -1.05
| 61,147.523799
| 20.95
| 18.000125
| 18.95
| 137.249701
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 82.594391
| 32.104108
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.81524
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 96.81524
| 24.30408
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 19.262465
| 64.208216
| 0
| 0
| 31.227818
| 5.106527
| 0
| 0
| 10.324414
| 8.503761
| 0
| -0.699764
| 0
| 25.271604
| 2.266651
| 0
| 0.75
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 16
| 0
| 0
| 0
| 0
| 6.6647
| 96.2278
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCCCCCCCCCCC=CCC=CCCCC(=O)O
|
3,206
| 10.349074
| 10.349074
| 0.331195
| -0.664267
| 0.255381
| 308.506
| 272.218
| 308.27153
| 128
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.727273
| 1.227273
| 1.772727
| 16.365134
| 10.069392
| 1.957552
| -1.995909
| 2.097584
| -1.929131
| 5.660181
| -0.136654
| 2.498265
| 3.152928
| 292.082369
| 16.305272
| 14.564358
| 14.564358
| 10.770056
| 9.288051
| 9.288051
| 6.081581
| 6.081581
| 3.841276
| 3.841276
| 2.441206
| 2.441206
| -1.05
| 61,147.523799
| 20.95
| 18.000125
| 18.95
| 137.249701
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 76.173569
| 38.52493
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.81524
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 96.81524
| 24.30408
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 19.262465
| 64.208216
| 0
| 0
| 31.227818
| 5.106527
| 0
| 0
| 10.349074
| 8.528421
| 0
| -0.664267
| 0
| 25.211448
| 2.241991
| 0
| 0.75
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 16
| 0
| 0
| 0
| 0
| 6.6647
| 96.2278
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCCCCC=CCC=CCCCCCCCCCC(=O)O
|
3,207
| 10.31088
| 10.31088
| 0.258246
| -0.715415
| 0.334818
| 302.458
| 272.218
| 302.22458
| 122
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.727273
| 1.136364
| 1.545455
| 16.365133
| 10.185831
| 1.920846
| -1.894886
| 1.986898
| -1.918348
| 5.660605
| -0.136603
| 2.498265
| 3.456477
| 397.930307
| 16.305272
| 13.785819
| 13.785819
| 10.770056
| 8.237541
| 8.237541
| 4.994047
| 4.994047
| 2.919131
| 2.919131
| 1.739727
| 1.739727
| -1.83
| 61,147.523799
| 20.17
| 17.222165
| 18.17
| 135.180892
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 67.683938
| 44.945751
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 58.29031
| 0
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 58.29031
| 60.760201
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 44.945751
| 0
| 0
| 0
| 67.683938
| 5.106527
| 0
| 0
| 10.31088
| 8.490227
| 0
| -0.715415
| 0
| 28.436395
| 2.144579
| 0
| 0.45
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 13
| 0
| 0
| 0
| 0
| 5.9927
| 95.9458
| 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
| 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
| 1
| 0
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
|
3,208
| 10.346146
| 10.346146
| 0.327512
| -0.66754
| 0.279016
| 306.49
| 272.218
| 306.25588
| 126
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.727273
| 1.227273
| 1.818182
| 16.365134
| 10.069581
| 1.957256
| -1.995709
| 2.096467
| -1.929131
| 5.660186
| -0.136653
| 2.498265
| 3.20075
| 326.598946
| 16.305272
| 14.304845
| 14.304845
| 10.770056
| 8.937881
| 8.937881
| 5.701154
| 5.701154
| 3.541466
| 3.541466
| 2.248851
| 2.248851
| -1.31
| 61,147.523799
| 20.69
| 17.740787
| 18.69
| 136.560098
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 75.483966
| 38.52493
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 83.973597
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 83.973597
| 36.456121
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 32.104108
| 38.52493
| 0
| 0
| 43.379858
| 5.106527
| 0
| 0
| 10.346146
| 8.525493
| 0
| -0.66754
| 0
| 26.307383
| 2.155185
| 0
| 0.65
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 15
| 0
| 0
| 0
| 0
| 6.4407
| 96.1338
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCC=CCC=CCC=CCCCCCCCCCC(=O)O
|
3,209
| 13.24061
| 13.24061
| 0.027963
| -1.305632
| 0.112455
| 512.568
| 476.28
| 512.270695
| 202
| 0
| 0.325765
| -0.479717
| 0.479717
| 0.325765
| 1.083333
| 1.75
| 2.277778
| 16.368521
| 10.009741
| 2.348156
| -2.316194
| 2.084645
| -2.643087
| 5.94025
| -0.139244
| 2.783005
| 3.101194
| 863.203525
| 27.413485
| 20.575603
| 20.575603
| 16.831514
| 11.54178
| 11.54178
| 8.921818
| 8.921818
| 5.223938
| 5.223938
| 3.440657
| 3.440657
| -3.91
| 27,518,259.929341
| 30.121162
| 14.480545
| 10.566315
| 208.120043
| 47.952343
| 24.411683
| 5.959555
| 17.721539
| 0
| 12.00042
| 19.376016
| 9.589074
| 0
| 0
| 13.847474
| 32.104108
| 12.965578
| 12.083682
| 33.87375
| 41.967674
| 0
| 26.583943
| 22.377646
| 76.663702
| 6.544756
| 0
| 0
| 0
| 38.051278
| 4.794537
| 0
| 0
| 83.828162
| 23.972686
| 5.917906
| 46.454498
| 4.992405
| 0
| 0
| 0
| 247.2
| 59.931163
| 33.87375
| 0
| 44.105504
| 6.286161
| 0
| 6.923737
| 13.847474
| 0
| 31.576348
| 11.467335
| 0
| 0
| 76.183883
| 21.838218
| 10.894628
| -3.469107
| -6.259391
| 0.542004
| 5.269764
| 0
| 0.666667
| 36
| 10
| 15
| 0
| 1
| 1
| 0
| 0
| 0
| 9
| 8
| 15
| 14
| 0
| 0
| 0
| 1
| -2.716
| 128.3921
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 5
| 0
| 0
| 1
| 1
| 5
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(C)CC(C(=O)O)NC(=O)NC(C1CCN=C(N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O
|
3,210
| 11.984085
| 11.984085
| 0.005972
| -0.960472
| 0.215971
| 302.194
| 296.146
| 302.006267
| 110
| 0
| 0.344109
| -0.504143
| 0.504143
| 0.344109
| 0.863636
| 1.590909
| 2.318182
| 16.477689
| 9.967712
| 2.287997
| -2.148009
| 2.482209
| -2.099174
| 6.14946
| 0.326966
| 2.472859
| 2.50931
| 1,149.924787
| 15.75663
| 10.576548
| 10.576548
| 10.396755
| 6.023873
| 6.023873
| 4.767713
| 4.767713
| 3.549271
| 3.549271
| 2.582637
| 2.582637
| -3.42
| 113,219.861343
| 12.330497
| 3.611607
| 1.257169
| 118.919489
| 29.260411
| 0
| 17.092779
| 16.927814
| 5.946308
| 5.625586
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.066367
| 17.016043
| 10.772448
| 29.260411
| 21.741693
| 0
| 0
| 0
| 0
| 0
| 32.776185
| 0
| 34.518542
| 11.054377
| 0
| 23.194843
| 0
| 20.42611
| 0
| 0
| 0
| 30.55611
| 0
| 33.065392
| 0
| 141.34
| 40.009467
| 30.015184
| 0
| 27.305144
| 0
| 12.132734
| 0
| 0
| 0
| 0
| 8.834302
| 9.937867
| 0
| 23.642661
| 39.006348
| -2.222973
| -3.249203
| 1.885301
| 0
| 0
| 0
| 0
| 22
| 4
| 8
| 1
| 1
| 2
| 1
| 1
| 2
| 8
| 4
| 8
| 0
| 0
| 0
| 0
| 4
| 1.2644
| 72.9932
| 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
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C2C3=C4C(=C(OC3=C(C1=O)O)O)C=C(C(=C4OC2=O)O)O
|
3,211
| 4.275863
| 4.275863
| 1.200894
| 1.200894
| 0.48641
| 246.313
| 232.201
| 246.115698
| 92
| 0
| 0.050325
| -0.354267
| 0.354267
| 0.050325
| 0.894737
| 1.736842
| 2.631579
| 14.703483
| 9.970258
| 2.125902
| -2.07699
| 2.352625
| -1.869202
| 6.156601
| 1.346849
| 2.84469
| 2.394017
| 932.114417
| 12.982763
| 10.988665
| 10.988665
| 9.270857
| 6.504432
| 6.504432
| 5.091843
| 5.091843
| 4.085159
| 4.085159
| 3.102341
| 3.102341
| -2.35
| 51,184.511415
| 10.561311
| 3.575433
| 1.284263
| 110.635089
| 4.983979
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 18.199101
| 42.493336
| 34.069061
| 5.516701
| 0
| 32.578298
| 0
| 9.967957
| 0
| 13.847474
| 0
| 53.852425
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 13.847474
| 11.126903
| 42.725522
| 0
| 32.578298
| 0
| 28.68
| 0
| 0
| 0
| 0
| 0
| 0
| 43.705201
| 0
| 12.393687
| 54.147267
| 0
| 0
| 0
| 7.834687
| 5.153947
| 5.055292
| 0
| 10.58733
| 3.835457
| 4.36662
| 0
| 0.117647
| 19
| 1
| 2
| 0
| 0
| 0
| 2
| 2
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 4
| 4.48614
| 80.5797
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
|
3,212
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| 16.867451
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CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O
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3,213
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CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
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3,214
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CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O
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3,215
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CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
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3,216
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CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
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3,217
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|
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
|
3,218
| 12.376852
| 12.376852
| 0.064815
| -0.63463
| 0.579495
| 270.24
| 260.16
| 270.052823
| 100
| 0
| 0.201473
| -0.507797
| 0.507797
| 0.201473
| 0.75
| 1.3
| 1.95
| 16.269057
| 9.820152
| 2.343538
| -2.19472
| 2.383762
| -2.209582
| 6.299384
| 0.097359
| 2.335441
| 2.395675
| 725.836262
| 14.60193
| 10.467538
| 10.467538
| 9.396755
| 5.88847
| 5.88847
| 4.752312
| 4.752312
| 3.307552
| 3.307552
| 2.484753
| 2.484753
| -2.82
| 30,603.61607
| 12.225961
| 3.835039
| 1.495312
| 113.283238
| 15.319582
| 17.248535
| 5.783245
| 5.783245
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 30.68629
| 17.19327
| 11.126903
| 24.908657
| 11.56649
| 0
| 0
| 0
| 6.923737
| 0
| 52.082726
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 26.886072
| 0
| 6.923737
| 37.406332
| 24.265468
| 0
| 0
| 0
| 94.83
| 17.316002
| 24.908657
| 0
| 33.75283
| 5.563451
| 12.132734
| 12.132734
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 24.740782
| 29.131468
| 0.332192
| -2.229097
| 5.003611
| 0
| 1.687709
| 0
| 0.066667
| 20
| 3
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 3
| 5
| 0
| 0
| 0
| 0
| 3
| 1.88722
| 69.4804
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
|
3,219
| 11.939687
| 11.939687
| 0.198295
| -0.198295
| 0.743739
| 239.275
| 222.139
| 239.126991
| 94
| 0
| 0.310499
| -0.486519
| 0.486519
| 0.310499
| 1.470588
| 2.176471
| 2.823529
| 16.484757
| 10.299404
| 2.187815
| -2.290661
| 2.233456
| -2.376753
| 5.554972
| 0.122022
| 2.3646
| 2.373745
| 438.078063
| 12.250712
| 10.17927
| 10.17927
| 8.236382
| 5.755137
| 5.755137
| 3.820127
| 3.820127
| 2.71447
| 2.71447
| 1.818399
| 1.818399
| -1.56
| 9,032.772334
| 11.911818
| 5.179884
| 2.411674
| 99.746334
| 14.373636
| 5.687386
| 0
| 5.749512
| 0
| 5.559267
| 4.794537
| 4.681803
| 5.098682
| 0
| 0
| 6.923737
| 20.137185
| 26.017489
| 9.473726
| 5.687386
| 0
| 9.780485
| 7.047672
| 6.923737
| 37.810068
| 16.550648
| 0
| 5.749512
| 15.19604
| 5.687386
| 5.749512
| 0
| 42.690643
| 11.784535
| 0
| 6.923737
| 10.991381
| 0
| 0
| 0
| 56.59
| 0
| 4.794537
| 0
| 5.559267
| 25.570158
| 18.776899
| 4.681803
| 13.244516
| 6.923737
| 9.998592
| 9.473726
| 12.021442
| 0
| 14.012001
| 4.038445
| 0.563974
| 0.381389
| 0
| 1.678287
| 5.185466
| 1.618996
| 0.636364
| 17
| 0
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 0
| 6
| 3
| 0
| 1
| 1
| 2
| 0.0156
| 63.679
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 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
|
CCOC1=C(C=NN(C1=O)C)N2CCOCC2
|
3,220
| 12.698341
| 12.698341
| 0.261797
| -0.986972
| 0.635835
| 376.453
| 348.229
| 376.199822
| 148
| 0
| 0.325915
| -0.479712
| 0.479712
| 0.325915
| 1.296296
| 2
| 2.62963
| 16.533932
| 10.041588
| 2.364623
| -2.274278
| 2.185774
| -2.529073
| 5.876437
| -0.150036
| 3.14992
| 2.007037
| 649.031973
| 19.81119
| 15.888863
| 15.888863
| 12.934759
| 9.435378
| 9.435378
| 6.745158
| 6.745158
| 4.778175
| 4.778175
| 3.376785
| 3.376785
| -2.41
| 1,167,133.724695
| 20.896514
| 10.06142
| 5.78708
| 159.236803
| 14.7433
| 12.083682
| 0
| 5.90718
| 0
| 11.938611
| 14.905863
| 4.794537
| 0
| 0
| 30.331835
| 45.094212
| 6.544756
| 12.648723
| 24.227002
| 17.84579
| 0
| 10.216698
| 0
| 57.656283
| 13.151638
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 59.129388
| 25.541296
| 0
| 38.673391
| 30.331835
| 0
| 0
| 0
| 95.94
| 30.064133
| 19.490139
| 0
| 12.514062
| 32.228043
| 5.563451
| 4.89991
| 13.847474
| 30.331835
| 5.316789
| 4.736863
| 5.137459
| 0
| 37.724933
| 12.32555
| 1.095428
| -1.683086
| 7.690491
| 2.288062
| 4.087829
| 0
| 0.55
| 27
| 2
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 2
| 7
| 9
| 0
| 1
| 1
| 2
| 1.6046
| 100.1525
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O
|
3,221
| 12.559087
| 12.559087
| 0.030471
| -0.649209
| 0.034083
| 721.876
| 678.532
| 721.282172
| 270
| 0
| 0.256368
| -0.430686
| 0.430686
| 0.256368
| 0.75
| 1.384615
| 2.038462
| 32.166569
| 10.004472
| 2.326462
| -2.358241
| 2.409073
| -2.307773
| 7.986568
| -0.244636
| 3.634529
| 1.118183
| 1,811.704518
| 36.124534
| 28.779447
| 29.595944
| 25.483029
| 17.56601
| 18.551609
| 12.670078
| 13.641327
| 8.847385
| 9.807408
| 6.053735
| 6.89495
| -4.78
| 735,924,543,305.5192
| 36.992368
| 18.633186
| 10.175361
| 307.092591
| 24.314193
| 5.693928
| 12.050274
| 11.814359
| 5.222756
| 0
| 14.796327
| 10.464075
| 0
| 0
| 121.665401
| 36.10128
| 47.393059
| 18.814815
| 33.793732
| 29.263631
| 0
| 10.464075
| 0
| 75.273349
| 11.069642
| 125.884962
| 0
| 22.581078
| 10.796885
| 5.687386
| 0
| 11.761885
| 38.968938
| 25.669682
| 0
| 74.030099
| 118.834514
| 0
| 22.581078
| 0
| 143.15
| 12.197206
| 14.695602
| 0
| 31.142816
| 42.346282
| 52.113076
| 11.761885
| 5.480097
| 109.194607
| 5.316789
| 24.082108
| 19.446982
| 1.507224
| 28.597644
| 21.669101
| 7.686661
| 0.829232
| 35.287295
| 3.172998
| -0.030471
| 0
| 0.292683
| 52
| 4
| 10
| 0
| 1
| 1
| 4
| 1
| 5
| 9
| 4
| 11
| 16
| 0
| 1
| 1
| 6
| 8.6231
| 199.2237
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
|
3,222
| 11.316003
| 11.316003
| 0.010741
| -1.860735
| 0.575409
| 406.929
| 400.881
| 403.816881
| 108
| 0
| 0.304119
| -0.268096
| 0.304119
| 0.268096
| 0.947368
| 1.315789
| 1.684211
| 35.54031
| 9.828012
| 2.82058
| -2.333009
| 2.75882
| -2.45162
| 7.74713
| 0.207289
| 2.543556
| 2.187726
| 470.183414
| 14.215178
| 8.969694
| 14.321764
| 8.686411
| 5.188424
| 8.456211
| 4.612036
| 8.76734
| 3.940674
| 8.946869
| 2.959224
| 6.598895
| 1.55
| 17,026.561798
| 15.445866
| 4.526743
| 1.589443
| 141.790641
| 0
| 9.748345
| 4.333354
| 0
| 0
| 11.361316
| 8.366171
| 0
| 4.208898
| 23.20188
| 46.40376
| 0
| 11.835812
| 23.278337
| 12.575069
| 80.966956
| 0
| 0
| 11.835812
| 14.081699
| 13.213764
| 10.064573
| 0
| 0
| 0
| 0
| 0
| 69.605639
| 31.504361
| 19.727487
| 11.835812
| 0
| 10.064573
| 0
| 0
| 0
| 35.53
| 37.278827
| 4.208898
| 0
| 23.278337
| 0
| 0
| 0
| 0
| 0
| 0
| 77.97181
| 19.74663
| 36.351366
| -2.77963
| 0.209936
| 0
| -0.910895
| 0
| 0
| 0.021481
| 0
| 0.777778
| 19
| 0
| 3
| 2
| 1
| 3
| 0
| 0
| 0
| 3
| 0
| 10
| 0
| 1
| 1
| 2
| 3
| 3.6898
| 77.3634
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
|
3,223
| 10.762963
| 10.762963
| 0.385556
| -1.055926
| 0.631184
| 186.163
| 176.083
| 186.052823
| 72
| 0
| 0.309631
| -0.480934
| 0.480934
| 0.309631
| 1
| 1.384615
| 1.692308
| 16.518092
| 9.792443
| 2.552584
| -2.199865
| 2.430311
| -2.375765
| 5.816299
| -0.153531
| 2.597705
| 2.244422
| 235.260001
| 9.585422
| 6.842787
| 6.842787
| 6.109061
| 4.220713
| 4.220713
| 3.518379
| 3.518379
| 2.843575
| 2.843575
| 2.305301
| 2.305301
| -1.1
| 1,343.013263
| 8.496118
| 2.697682
| 1.10917
| 74.30724
| 14.949918
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 24.043745
| 24.538992
| 11.938611
| 0
| 0
| 11.835812
| 25.049576
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34.359598
| 14.325937
| 11.835812
| 12.841643
| 0
| 0
| 0
| 0
| 83.83
| 23.774423
| 9.589074
| 0
| 12.207933
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 14.949918
| 5.258426
| 0
| 21.525926
| 17.622593
| 0
| -3.813241
| 0
| 0.572963
| 0
| 0
| 0.75
| 13
| 2
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 0
| 2
| 2
| 2
| -0.0508
| 40.1466
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
C1CC2C(C(C1O2)C(=O)O)C(=O)O
|
3,224
| 11.587963
| 11.587963
| 2.525463
| -4.629244
| 0.483294
| 184.491
| 182.475
| 183.971433
| 62
| 0
| 0.404703
| -0.254473
| 0.404703
| 0.254473
| 1.2
| 1.6
| 1.7
| 35.495779
| 10.685411
| 2.427272
| -2.143218
| 2.272655
| -2.308764
| 6.196178
| -0.329977
| 1.603052
| 3.865559
| 105.066186
| 8.361807
| 4.330736
| 5.086665
| 4.359878
| 1.979338
| 2.415773
| 1.241001
| 1.624176
| 0.50026
| 0.754304
| 0.170212
| 0.221647
| -0.1
| 78.549532
| 9.9
| 3.337834
| 3.165718
| 57.713624
| 0
| 0
| 0
| 0
| 5.630857
| 12.720095
| 4.736863
| 4.390415
| 17.56166
| 0
| 11.60094
| 0
| 0
| 0
| 26.688938
| 11.60094
| 0
| 0
| 0
| 18.350952
| 0
| 0
| 0
| 0
| 0
| 21.952075
| 0
| 11.60094
| 18.350952
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 9.23
| 18.350952
| 21.952075
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.337803
| 0
| 59.024537
| 4.138503
| 0
| 0
| -3.2625
| 0
| 0
| -4.629244
| -3.743519
| 0
| 1
| 10
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 2.3528
| 22.785
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(OC(F)F)(F)F)(F)Cl
|
3,225
| 13.863235
| 13.863235
| 0.430807
| -1.278361
| 0.31673
| 639.831
| 582.375
| 639.40948
| 258
| 0
| 0.329407
| -0.45043
| 0.45043
| 0.329407
| 0.377778
| 0.555556
| 0.688889
| 16.563423
| 9.971075
| 2.448089
| -2.381441
| 2.247862
| -2.57485
| 5.937105
| -0.181294
| 2.90043
| 3.932413
| 952.156648
| 35.245676
| 29.944079
| 29.944079
| 20.573845
| 15.991536
| 15.991536
| 14.218504
| 14.218504
| 8.189593
| 8.189593
| 5.645323
| 5.645323
| -3.18
| 952,335,339.201967
| 39.843912
| 16.401352
| 9.417733
| 269.000837
| 28.910318
| 18.125522
| 18.311899
| 0
| 17.721539
| 17.907916
| 14.383612
| 14.383612
| 0
| 0
| 83.084846
| 35.507436
| 21.143016
| 0
| 42.977812
| 35.629455
| 0
| 14.699729
| 35.507436
| 119.522268
| 21.143016
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 107.909622
| 42.977812
| 35.507436
| 83.084846
| 0
| 0
| 0
| 0
| 139.83
| 107.574313
| 28.767223
| 0
| 0
| 0
| 0
| 35.842745
| 83.084846
| 0
| 0
| 14.210589
| 17.421613
| 0
| 86.280704
| 0
| 0
| -7.00546
| -3.3375
| -3.835083
| 20.678858
| 4.296869
| 0.818182
| 45
| 0
| 12
| 0
| 1
| 1
| 0
| 0
| 0
| 9
| 0
| 12
| 6
| 0
| 1
| 1
| 1
| 3.1524
| 168.342
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 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
|
CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
|
3,226
| 12.362853
| 12.362853
| 0.134998
| -1.369017
| 0.126638
| 565.796
| 510.356
| 565.409086
| 230
| 0
| 0.351233
| -0.393567
| 0.393567
| 0.351233
| 0.825
| 1.3
| 1.725
| 16.563076
| 10.029622
| 2.432937
| -2.16866
| 2.277249
| -2.357402
| 5.890456
| -0.115881
| 3.226553
| 1.4266
| 863.717596
| 29.003578
| 24.774157
| 24.774157
| 19.472764
| 15.990413
| 15.990413
| 11.39362
| 11.39362
| 7.896176
| 7.896176
| 5.355156
| 5.355156
| -1.81
| 579,806,608.509372
| 34.391529
| 20.974397
| 13.235197
| 240.297429
| 25.373234
| 24.129762
| 6.227901
| 5.90718
| 0
| 5.689743
| 9.361637
| 4.794537
| 4.983979
| 0
| 122.498526
| 12.487189
| 12.617665
| 6.606882
| 24.850982
| 11.725043
| 0
| 9.551078
| 0
| 159.87997
| 11.923671
| 22.747491
| 0
| 0
| 11.006532
| 5.817863
| 0
| 0
| 55.696621
| 9.5314
| 0
| 141.568071
| 17.057748
| 0
| 0
| 0
| 133.91
| 36.836426
| 24.908657
| 0
| 11.725043
| 6.420822
| 23.829565
| 114.996357
| 0
| 0
| 17.224504
| 4.736863
| 6.395618
| 0
| 28.442297
| 31.823418
| -0.725799
| -0.055241
| 1.44892
| 21.714276
| 1.789844
| 0
| 0.83871
| 40
| 4
| 9
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 9
| 23
| 0
| 1
| 1
| 2
| 5.6152
| 158.1501
| 0
| 3
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17
| 0
|
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O
|
3,227
| 14.432409
| 14.432409
| 0.010987
| -1.328065
| 0.863919
| 320.324
| 303.188
| 320.128469
| 122
| 0
| 0.340725
| -0.477497
| 0.477497
| 0.340725
| 1.434783
| 2.130435
| 2.73913
| 19.142229
| 10.152364
| 2.208094
| -2.285248
| 2.214183
| -2.439369
| 5.916211
| 0.069456
| 2.554557
| 2.243585
| 827.562288
| 16.560113
| 12.67355
| 12.67355
| 11.024076
| 7.452386
| 7.452386
| 5.365082
| 5.365082
| 3.971247
| 3.971247
| 2.768279
| 2.768279
| -2.48
| 179,503.578185
| 15.417012
| 5.958731
| 2.653354
| 130.903608
| 19.890325
| 11.210629
| 11.635084
| 5.42879
| 0
| 5.969305
| 4.794537
| 14.168931
| 0
| 0
| 0
| 12.990104
| 38.920626
| 5.386224
| 14.29148
| 22.82057
| 0
| 14.867867
| 0
| 13.468494
| 31.078935
| 33.867211
| 0
| 0
| 15.645489
| 10.208278
| 0
| 0
| 46.805936
| 6.544756
| 5.817221
| 17.281726
| 17.057748
| 0
| 11.033401
| 0
| 87.46
| 17.215317
| 13.979489
| 0
| 16.767538
| 25.281446
| 19.15588
| 6.196844
| 4.5671
| 11.823647
| 10.300767
| 5.106527
| 15.993245
| 0
| 29.587522
| 12.29952
| -0.78855
| -1.739763
| 1.097851
| 1.263337
| 4.953503
| 0
| 0.4
| 23
| 2
| 7
| 0
| 1
| 1
| 0
| 2
| 2
| 6
| 2
| 8
| 3
| 0
| 1
| 1
| 3
| 0.6633
| 83.677
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
|
3,228
| 14.202352
| 14.202352
| 0.029556
| -0.711072
| 0.464074
| 470.694
| 424.326
| 470.33961
| 190
| 0
| 0.308868
| -0.480829
| 0.480829
| 0.308868
| 0.911765
| 1.558824
| 2.205882
| 16.368046
| 9.331855
| 2.697654
| -2.700769
| 2.746228
| -2.662036
| 5.95408
| -0.202031
| 2.734977
| 1.622021
| 964.852146
| 25.11252
| 22.461636
| 22.461636
| 15.551584
| 13.726424
| 13.726424
| 14.934107
| 14.934107
| 13.069963
| 13.069963
| 10.362698
| 10.362698
| -1.16
| 20,345,642.244394
| 24.530705
| 6.985897
| 2.810907
| 205.515325
| 10.213055
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 47.115528
| 109.697916
| 5.917906
| 11.518957
| 19.802129
| 11.75255
| 0
| 0
| 50.243661
| 112.357521
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 28.069571
| 9.589074
| 50.243661
| 106.253555
| 11.649125
| 0
| 0
| 0
| 74.6
| 11.384296
| 19.802129
| 0
| 50.797976
| 12.338728
| 51.366573
| 5.573105
| 0
| 12.999757
| 41.542423
| 0
| 0
| 0
| 26.432762
| 20.910438
| 0.141583
| 0.060276
| 0
| 9.952512
| 15.835764
| 0
| 0.866667
| 34
| 2
| 4
| 5
| 0
| 5
| 0
| 0
| 0
| 3
| 2
| 4
| 1
| 4
| 0
| 4
| 5
| 6.4126
| 133.0716
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 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
|
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
|
3,229
| 12.198334
| 12.198334
| 0.004828
| -0.840261
| 0.356281
| 400.471
| 372.247
| 400.188589
| 156
| 0
| 0.30534
| -0.490556
| 0.490556
| 0.30534
| 1.310345
| 2.068966
| 2.793103
| 16.523312
| 9.902869
| 2.387055
| -2.162399
| 2.327975
| -2.199922
| 5.84421
| -0.140051
| 2.997543
| 1.858573
| 747.891381
| 21.062267
| 16.568508
| 16.568508
| 14.007239
| 9.721542
| 9.721542
| 6.923358
| 6.923358
| 4.780206
| 4.780206
| 3.191549
| 3.191549
| -2.66
| 2,950,337.284069
| 22.62726
| 12.020282
| 7.700282
| 170.699381
| 19.686781
| 24.243605
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 5.731219
| 30.351141
| 37.126418
| 24.677455
| 13.213764
| 29.275855
| 11.75255
| 0
| 0
| 11.835812
| 37.891219
| 13.71668
| 60.367134
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 47.890217
| 14.325937
| 11.835812
| 25.683286
| 60.367134
| 0
| 0
| 0
| 93.06
| 12.207933
| 19.802129
| 0
| 43.036888
| 18.591155
| 0
| 7.109798
| 36.436815
| 18.199101
| 10.468082
| 4.736863
| 10.061441
| 0
| 23.238529
| 20.307412
| 2.965913
| -0.336154
| 9.179079
| 6.484503
| 0.088072
| 1.344538
| 0.434783
| 29
| 2
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 6
| 2
| 6
| 10
| 1
| 0
| 1
| 2
| 2.6032
| 108.2146
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O
|
3,230
| 13.039056
| 13.039056
| 0.005069
| -0.638686
| 0.736933
| 316.441
| 288.217
| 316.203845
| 126
| 0
| 0.30915
| -0.480821
| 0.480821
| 0.30915
| 1.130435
| 1.869565
| 2.565217
| 16.3681
| 9.405874
| 2.674019
| -2.621375
| 2.70583
| -2.591161
| 6.026555
| -0.181937
| 2.676037
| 1.79157
| 608.008044
| 16.620956
| 14.359722
| 14.359722
| 10.755325
| 9.225991
| 9.225991
| 9.214738
| 9.214738
| 8.458587
| 8.458587
| 7.368419
| 7.368419
| -1.12
| 173,273.41152
| 15.410174
| 4.488009
| 1.663956
| 138.077502
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 19.923495
| 80.611302
| 5.41499
| 5.41499
| 14.695602
| 11.75255
| 0
| 0
| 33.99869
| 65.214047
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 9.589074
| 33.99869
| 65.214047
| 12.15204
| 0
| 0
| 0
| 54.37
| 11.384296
| 14.695602
| 0
| 16.747887
| 17.619057
| 56.939678
| 0
| 0
| 6.923737
| 13.502673
| 0
| 0
| 0
| 25.06526
| 9.889532
| 0.034667
| 0.645055
| 0
| 7.753213
| 8.362273
| 0
| 0.8
| 23
| 1
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 4
| 0
| 4
| 4
| 4.2191
| 87.8358
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4=O)(C)C(=O)O
|
3,231
| 12.906013
| 12.906013
| 0.029146
| -0.86012
| 0.697654
| 316.441
| 288.217
| 316.203845
| 126
| 0
| 0.161892
| -0.384754
| 0.384754
| 0.161892
| 1.130435
| 1.826087
| 2.521739
| 16.28313
| 9.361734
| 2.67798
| -2.666991
| 2.700858
| -2.657191
| 5.896969
| -0.197281
| 2.453854
| 1.818373
| 618.376326
| 16.784093
| 14.522859
| 14.522859
| 10.626517
| 9.04504
| 9.04504
| 9.567749
| 9.567749
| 8.228414
| 8.228414
| 7.119888
| 7.119888
| -0.96
| 135,067.46998
| 15.560889
| 4.356589
| 1.697116
| 138.077502
| 5.106527
| 11.887211
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 32.923252
| 48.851995
| 23.671624
| 0
| 14.695602
| 11.56649
| 0
| 0
| 33.99869
| 65.400108
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 22.776984
| 9.589074
| 33.99869
| 59.296141
| 12.15204
| 0
| 0
| 0
| 54.37
| 11.518957
| 14.695602
| 0
| 22.531132
| 30.4607
| 25.683286
| 5.573105
| 0
| 13.847474
| 13.502673
| 0
| 0
| 0
| 25.447581
| 10.448504
| 0.425905
| 1.287689
| 0
| 3.927322
| 10.546332
| 0
| 0.8
| 23
| 1
| 3
| 5
| 0
| 5
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 5
| 0
| 5
| 5
| 3.3042
| 87.6538
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1(C2CCC34CC(=C)C(CC3C2(CC(=O)C1O)C)CC4=O)C
|
3,232
| 13.553994
| 13.553994
| 0.060965
| -1.770196
| 0.094982
| 685.7
| 642.356
| 685.325585
| 268
| 0
| 0.315719
| -0.393679
| 0.393679
| 0.315719
| 0.979167
| 1.625
| 2.229167
| 16.270022
| 10.017654
| 2.356695
| -2.312998
| 2.073085
| -2.640714
| 6.021912
| -0.135299
| 3.033489
| 2.516572
| 1,278.929364
| 35.965526
| 25.73165
| 25.73165
| 22.695217
| 14.67698
| 14.67698
| 10.678876
| 10.678876
| 7.029211
| 7.029211
| 4.414163
| 4.414163
| -5.1
| 10,787,543,658.757317
| 39.080157
| 18.898444
| 11.922854
| 272.963735
| 80.788561
| 29.864403
| 5.959555
| 29.535899
| 5.90718
| 6.031115
| 33.759628
| 4.794537
| 0
| 0
| 0
| 19.3864
| 31.75213
| 25.359571
| 48.881342
| 47.433747
| 0
| 42.534309
| 27.927075
| 61.617476
| 32.848033
| 11.896994
| 0
| 0
| 65.468979
| 4.794537
| 0
| 0
| 137.956374
| 28.767223
| 0
| 19.262465
| 16.889399
| 0
| 0
| 0
| 392.86
| 115.705586
| 48.881342
| 0
| 31.890711
| 6.199955
| 0
| 0
| 0
| 5.316789
| 42.209925
| 22.93467
| 0
| 0
| 94.229122
| 47.987848
| 21.445284
| -6.430657
| -9.749683
| -0.683615
| -2.464967
| 0
| 0.6
| 48
| 19
| 23
| 0
| 2
| 2
| 0
| 0
| 0
| 15
| 15
| 23
| 10
| 0
| 1
| 1
| 2
| -9.2304
| 164.1496
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 1
| 1
| 8
| 4
| 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
| 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
| 1
|
C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(C(CCN)O)N)N
|
3,233
| 12.098087
| 12.098087
| 0.278853
| -1.079537
| 0.68291
| 319.407
| 306.303
| 319.033685
| 108
| 0
| 0.323207
| -0.479913
| 0.479913
| 0.323207
| 1.380952
| 2.047619
| 2.666667
| 32.181198
| 10.125234
| 2.326641
| -2.095843
| 2.313021
| -2.327844
| 8.262915
| -0.139817
| 2.668572
| 2.184383
| 650.142393
| 15.405413
| 11.275979
| 12.908972
| 9.969234
| 6.176606
| 7.401351
| 4.460632
| 6.136398
| 2.71964
| 4.097419
| 1.83216
| 3.137062
| -1.92
| 51,151.182639
| 15.468486
| 6.689289
| 4.025051
| 131.689847
| 5.106527
| 10.86529
| 0
| 0
| 5.90718
| 5.969305
| 14.488984
| 0
| 0
| 0
| 60.387614
| 24.136313
| 0
| 4.905137
| 14.695602
| 46.252798
| 0
| 4.89991
| 0
| 6.923737
| 6.544756
| 52.449548
| 0
| 0
| 0
| 0
| 0
| 23.979758
| 32.748213
| 9.589074
| 0
| 12.487189
| 46.886096
| 0
| 6.07602
| 0
| 57.61
| 12.514062
| 9.589074
| 0
| 10.227714
| 4.905137
| 27.798351
| 0
| 6.07602
| 43.331593
| 0
| 17.324401
| 0.278853
| 6.167403
| 24.371999
| 8.778817
| 1.934527
| -1.433045
| 9.736673
| 3.678466
| 1.486307
| 0
| 0.133333
| 21
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 1
| 6
| 4
| 0
| 1
| 1
| 2
| 2.9187
| 87.7138
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O
|
3,234
| 12.391306
| 12.391306
| 0.102386
| 0.102386
| 0.753652
| 259.393
| 234.193
| 259.193614
| 104
| 0
| 0.166442
| -0.302618
| 0.302618
| 0.166442
| 1.157895
| 1.789474
| 2.368421
| 16.138845
| 9.965604
| 2.192594
| -2.281373
| 2.149935
| -2.353389
| 5.97317
| 0.088338
| 2.473429
| 1.92888
| 403.775171
| 13.664926
| 12.191961
| 12.191961
| 9.202709
| 7.559109
| 7.559109
| 5.677044
| 5.677044
| 4.075029
| 4.075029
| 2.801417
| 2.801417
| -1.15
| 25,130.041076
| 14.263146
| 6.854971
| 3.904294
| 116.361291
| 4.89991
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 44.533764
| 37.915429
| 18.026114
| 0
| 4.794537
| 5.783245
| 0
| 4.89991
| 5.917906
| 39.530761
| 19.634269
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 30.317424
| 6.420822
| 5.917906
| 49.031379
| 24.265468
| 0
| 0
| 0
| 20.31
| 0
| 4.794537
| 0
| 11.701151
| 0
| 31.618542
| 24.825916
| 0
| 12.132734
| 30.880118
| 0
| 0
| 0
| 14.828289
| 0
| 2.154577
| 0.387781
| 8.100631
| 4.937821
| 7.424234
| 0
| 0.588235
| 19
| 0
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 0
| 1
| 1
| 2
| 3.5537
| 79.6055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
|
3,235
| 12.877997
| 12.877997
| 0.14603
| -1.674683
| 0.165149
| 474.555
| 436.251
| 474.268964
| 190
| 0
| 0.326313
| -0.481161
| 0.481161
| 0.326313
| 0.757576
| 1.181818
| 1.545455
| 16.375558
| 9.96978
| 2.341315
| -2.286764
| 2.100256
| -2.597006
| 5.94396
| -0.14733
| 2.663791
| 5.414883
| 710.37822
| 26.041087
| 19.993248
| 19.993248
| 15.07607
| 10.872492
| 10.872492
| 9.196068
| 9.196068
| 4.904874
| 4.904874
| 3.055476
| 3.055476
| -2.73
| 3,642,316.173338
| 30.27
| 13.734264
| 10.621161
| 193.217882
| 37.003615
| 24.229489
| 0
| 11.814359
| 5.90718
| 11.938611
| 19.178149
| 4.794537
| 0
| 0
| 41.542423
| 24.17454
| 6.041841
| 6.420822
| 39.292268
| 29.66015
| 0
| 15.950366
| 23.487386
| 84.655396
| 0
| 0
| 0
| 0
| 21.684033
| 0
| 0
| 0
| 75.251062
| 23.972686
| 17.753718
| 54.384066
| 0
| 0
| 0
| 0
| 208.15
| 78.188113
| 29.079213
| 0
| 5.917906
| 6.420822
| 0
| 0
| 27.694949
| 13.847474
| 15.950366
| 15.946722
| 0
| 0
| 60.018874
| 35.218097
| 5.858292
| -6.118874
| -4.801155
| -1.971266
| 10.296032
| 0
| 0.761905
| 33
| 8
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 12
| 14
| 0
| 0
| 0
| 0
| -0.9536
| 118.7939
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N
|
3,236
| 11.966605
| 11.966605
| 0.107903
| -1.449798
| 0.559494
| 308.378
| 284.186
| 308.173607
| 122
| 0
| 0.325707
| -0.479717
| 0.479717
| 0.325707
| 1.227273
| 1.818182
| 2.318182
| 16.36872
| 9.99918
| 2.277776
| -2.21775
| 2.075816
| -2.517745
| 5.861777
| -0.143702
| 2.455778
| 2.605535
| 490.17899
| 16.698306
| 12.89864
| 12.89864
| 10.307438
| 7.316428
| 7.316428
| 5.827376
| 5.827376
| 3.310102
| 3.310102
| 2.14231
| 2.14231
| -1.92
| 50,667.613302
| 18.129801
| 8.50507
| 5.829328
| 129.882089
| 21.263511
| 12.145807
| 0
| 0
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 44.17931
| 24.323001
| 6.041841
| 0
| 19.802129
| 11.876485
| 0
| 5.316789
| 11.651574
| 44.876766
| 0
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 40.277188
| 16.009896
| 5.917906
| 25.831748
| 30.331835
| 0
| 0
| 0
| 112.65
| 30.064133
| 14.695602
| 0
| 5.917906
| 12.841643
| 5.563451
| 0
| 0
| 44.17931
| 5.316789
| 10.840195
| 0
| 0
| 23.092941
| 21.427132
| 6.746653
| -1.76491
| 7.43569
| -0.825728
| 3.721555
| 0
| 0.5
| 22
| 5
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 6
| 8
| 0
| 0
| 0
| 1
| 0.5328
| 83.1497
| 1
| 1
| 1
| 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)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
|
3,237
| 13.001101
| 13.001101
| 0.008275
| -0.866771
| 0.449518
| 480.686
| 432.302
| 480.345089
| 196
| 0
| 0.309107
| -0.465136
| 0.465136
| 0.309107
| 0.911765
| 1.558824
| 2.205882
| 16.535074
| 9.481189
| 2.62665
| -2.556967
| 2.657513
| -2.545964
| 5.738943
| -0.161745
| 3.09261
| 1.576592
| 755.178366
| 25.162408
| 21.983302
| 21.983302
| 15.823946
| 13.714007
| 13.714007
| 13.311579
| 13.311579
| 11.539978
| 11.539978
| 8.948339
| 8.948339
| -0.69
| 25,707,140.049405
| 26.375218
| 9.315733
| 4.04666
| 205.021366
| 25.162973
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 41.542423
| 90.780253
| 0
| 36.940654
| 29.95751
| 5.969305
| 0
| 0
| 58.173229
| 104.483218
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.418162
| 9.5314
| 58.173229
| 80.067353
| 0
| 0
| 0
| 0
| 107.22
| 24.415866
| 25.220647
| 0
| 52.809638
| 30.781422
| 25.683286
| 0
| 0
| 6.923737
| 34.618686
| 4.736863
| 5.861931
| 0
| 13.001101
| 42.87855
| -0.345152
| 0.947591
| 0
| 1.613899
| 13.208745
| 0
| 0.964286
| 34
| 4
| 6
| 3
| 1
| 4
| 0
| 0
| 0
| 6
| 4
| 6
| 5
| 3
| 1
| 4
| 4
| 3.39
| 129.5182
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
|
3,238
| 10.250665
| 10.250665
| 0.008305
| -0.008305
| 0.517639
| 388.68
| 340.296
| 388.370516
| 162
| 0
| 0.05429
| -0.39312
| 0.39312
| 0.05429
| 0.821429
| 1.535714
| 2.285714
| 16.265996
| 9.441083
| 2.5997
| -2.60881
| 2.679349
| -2.537451
| 5.092404
| -0.128873
| 2.989782
| 1.460258
| 540.380375
| 20.104084
| 19.551297
| 19.551297
| 13.253691
| 12.93454
| 12.93454
| 12.615505
| 12.615505
| 10.839255
| 10.839255
| 9.259973
| 9.259973
| -0.04
| 2,160,246.041455
| 21.201913
| 7.898978
| 3.501766
| 174.998655
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 53.881151
| 110.042718
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 52.255323
| 117.772512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 52.255323
| 111.668545
| 0
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 10.829981
| 54.266986
| 64.208216
| 0
| 0
| 34.618686
| 0
| 0
| 0
| 0
| 10.250665
| 1.153011
| 6.489103
| 0
| 16.59425
| 12.679638
| 0
| 1
| 28
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 4
| 0
| 4
| 4
| 7.4686
| 119.0768
| 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
| 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
|
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
|
3,239
| 6.106708
| 6.106708
| 0.249861
| 0.249861
| 0.778952
| 249.317
| 234.197
| 249.126597
| 94
| 0
| 0.19607
| -0.369494
| 0.369494
| 0.19607
| 1
| 1.736842
| 2.631579
| 15.327772
| 9.972776
| 2.3313
| -2.260053
| 2.386583
| -2.356328
| 5.982054
| 0.767991
| 2.7515
| 1.979722
| 675.199193
| 12.819626
| 10.582143
| 10.582143
| 9.343337
| 6.592653
| 6.592653
| 5.08899
| 5.08899
| 4.030863
| 4.030863
| 3.147003
| 3.147003
| -2.29
| 50,264.400896
| 10.61587
| 3.851201
| 1.477208
| 111.93165
| 10.633577
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 42.464569
| 29.177543
| 5.687386
| 12.586597
| 0
| 11.646941
| 0
| 0
| 10.726072
| 12.462662
| 11.444666
| 65.221291
| 0
| 0
| 10.633577
| 5.687386
| 0
| 0
| 12.504311
| 6.420822
| 0
| 22.732195
| 53.523341
| 0
| 0
| 0
| 41.62
| 0
| 0
| 0
| 6.041841
| 5.959555
| 12.965578
| 22.377741
| 0
| 0
| 58.423251
| 5.733667
| 0
| 0
| 6.622159
| 0
| 11.352264
| 0.633475
| 17.346658
| 0.964907
| 0.747203
| 0
| 0.1875
| 19
| 2
| 3
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 4
| 2.4668
| 77.3994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N
|
3,240
| 5.213597
| 5.213597
| 0.436852
| 0.436852
| 0.80053
| 234.259
| 220.147
| 234.111676
| 90
| 0
| 0.256829
| -0.480856
| 0.480856
| 0.256829
| 1
| 1.764706
| 2.411765
| 16.479509
| 10.431207
| 2.115128
| -2.063125
| 2.180001
| -2.066593
| 5.277128
| 0.375278
| 2.693202
| 2.546127
| 536.262855
| 12.413849
| 10.260052
| 10.260052
| 8.13456
| 5.144693
| 5.144693
| 3.591572
| 3.591572
| 2.225479
| 2.225479
| 1.488225
| 1.488225
| -2.11
| 9,019.533109
| 11.377619
| 4.404702
| 2.197931
| 99.221886
| 9.473726
| 0
| 0
| 11.759977
| 5.948339
| 0
| 0
| 4.983979
| 14.764463
| 0
| 0
| 13.847474
| 17.826662
| 19.913523
| 9.473726
| 0
| 0
| 19.748442
| 0
| 13.847474
| 14.219595
| 23.52059
| 0
| 17.708316
| 9.473726
| 0
| 11.759977
| 0
| 33.968037
| 0
| 13.847474
| 11.387856
| 12.132734
| 0
| 5.948339
| 0
| 62.06
| 0
| 0
| 0
| 0
| 17.708316
| 11.387856
| 0
| 24.967765
| 19.913841
| 15.066639
| 9.473726
| 11.864518
| 0
| 8.534722
| 4.279343
| 1.646277
| 1.532092
| 3.573912
| 0
| 3.752562
| 3.149907
| 0.363636
| 17
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 0
| 6
| 3
| 0
| 0
| 0
| 2
| 1.29634
| 61.732
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC
|
3,241
| 10.515914
| 10.515914
| 0.01046
| -0.01046
| 0.665708
| 306.515
| 276.275
| 306.201737
| 118
| 0
| 0.059619
| -0.392551
| 0.392551
| 0.059619
| 0.904762
| 1.714286
| 2.571429
| 32.171665
| 9.450982
| 2.625998
| -2.59533
| 2.695141
| -2.536987
| 8.072735
| -0.116492
| 3.121486
| 1.473731
| 464.482707
| 14.405413
| 13.553768
| 14.370265
| 10.02164
| 9.357397
| 10.300206
| 9.447387
| 10.930551
| 8.860696
| 10.261779
| 7.492484
| 8.856886
| 0.31
| 147,131.258847
| 13.72205
| 4.230468
| 1.698799
| 133.196397
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 0
| 13.847474
| 85.868178
| 10.499876
| 6.103966
| 5.106527
| 11.761885
| 0
| 0
| 34.501605
| 81.81789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 21.71037
| 0
| 34.501605
| 65.214047
| 0
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 11.518957
| 5.41499
| 40.592322
| 44.945751
| 0
| 0
| 25.609359
| 0
| 0
| 2.282083
| 0
| 12.580046
| 0.901143
| 3.753252
| 0
| 11.075487
| 5.074655
| 0
| 1
| 21
| 1
| 1
| 4
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 4
| 1
| 5
| 5
| 4.4839
| 88.2838
| 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
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C
|
3,242
| 13.699307
| 13.699307
| 0.109328
| -2.229254
| 0.091667
| 655.834
| 598.378
| 655.415628
| 264
| 0
| 0.250236
| -0.394246
| 0.394246
| 0.250236
| 0.956522
| 1.521739
| 1.956522
| 16.641514
| 9.792264
| 2.590335
| -2.545305
| 2.358982
| -2.792496
| 6.073962
| -0.314157
| 2.98238
| 3.404024
| 1,103.854212
| 35.731322
| 29.301309
| 29.301309
| 21.240544
| 16.133924
| 16.133924
| 13.390893
| 13.390893
| 9.219936
| 9.219936
| 5.64812
| 5.64812
| -2.94
| 1,971,493,677.793016
| 41.083223
| 17.279584
| 9.551179
| 272.677053
| 40.59473
| 18.369842
| 11.825086
| 23.50865
| 5.90718
| 0
| 29.289475
| 0
| 0
| 0
| 54.384066
| 44.945751
| 13.971409
| 30.333455
| 43.717141
| 35.698124
| 0
| 26.167064
| 17.753718
| 136.139044
| 13.654554
| 0
| 0
| 0
| 21.267154
| 0
| 0
| 0
| 112.10485
| 33.504086
| 17.753718
| 88.499837
| 0
| 0
| 0
| 0
| 203.47
| 83.668779
| 38.980278
| 0
| 24.163813
| 19.127804
| 6.923737
| 25.795056
| 13.847474
| 34.618686
| 21.267154
| 4.736863
| 5.923331
| 0
| 78.714008
| 32.99011
| -1.599181
| -6.236757
| -5.726632
| 0.973471
| 15.779248
| 1.515736
| 0.8125
| 46
| 6
| 14
| 0
| 1
| 1
| 0
| 0
| 0
| 10
| 6
| 14
| 17
| 0
| 1
| 1
| 1
| 0.0304
| 171.0454
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(C(=O)NC(C(=O)C)C(=O)NC(CC(C)C)C1(C(NC(C(O1)C)C=O)(C)CO)O)NC(=O)C(C(C)CC)N(C)C(=O)C
|
3,243
| 12.603342
| 12.603342
| 0.022631
| 0.022631
| 0.617872
| 380.532
| 348.276
| 380.246378
| 150
| 0
| 0.166442
| -0.372473
| 0.372473
| 0.166442
| 0.892857
| 1.428571
| 2
| 16.486125
| 9.983755
| 2.23942
| -2.36863
| 2.197182
| -2.487697
| 5.972244
| 0.017032
| 2.751486
| 1.4769
| 711.899712
| 19.769374
| 17.088874
| 17.088874
| 13.669035
| 10.375539
| 10.375539
| 7.587207
| 7.587207
| 5.466092
| 5.466092
| 3.869309
| 3.869309
| -2.01
| 2,736,341.56914
| 20.717292
| 10.51134
| 5.742451
| 168.656706
| 9.636773
| 0
| 5.783245
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 67.587408
| 12.487189
| 57.356778
| 6.103966
| 9.5314
| 5.783245
| 0
| 9.799819
| 5.917906
| 19.951441
| 45.87542
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 61.458485
| 4.736863
| 5.917906
| 35.872881
| 60.663671
| 0
| 0
| 0
| 32.78
| 0
| 4.794537
| 0
| 17.805117
| 0
| 51.438872
| 5.563451
| 0
| 43.32194
| 40.989025
| 4.736863
| 6.002695
| 0
| 17.499888
| 0
| 2.060105
| 0.261999
| 20.118574
| 0.121604
| 10.601802
| 0
| 0.458333
| 28
| 0
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 0
| 4
| 9
| 0
| 1
| 1
| 3
| 3.9008
| 113.6255
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
|
3,244
| 9.71177
| 9.71177
| 0.265625
| 0.265625
| 0.741473
| 231.339
| 210.171
| 231.162314
| 92
| 0
| 0.115391
| -0.507956
| 0.507956
| 0.115391
| 1.411765
| 2.235294
| 3.058824
| 16.254696
| 9.661968
| 2.385464
| -2.377485
| 2.445591
| -2.319244
| 5.418968
| 0.288623
| 2.387341
| 2.074311
| 442.548002
| 12.043606
| 10.739362
| 10.739362
| 8.066299
| 6.576715
| 6.576715
| 6.188627
| 6.188627
| 4.606651
| 4.606651
| 3.770072
| 3.770072
| -1.02
| 8,916.718727
| 11.092285
| 3.739648
| 1.845557
| 103.258287
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.990104
| 67.447427
| 6.544756
| 0
| 5.106527
| 0
| 0
| 4.89991
| 5.917906
| 31.601193
| 20.137185
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 30.143622
| 11.835812
| 5.917906
| 30.892283
| 18.199101
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 5.41499
| 5.749512
| 5.917906
| 43.478881
| 0
| 12.132734
| 24.937686
| 0
| 0
| 0
| 2.459974
| 9.71177
| 3.113681
| 1.199601
| 5.958838
| 3.652569
| 4.758528
| 2.228372
| 0.6
| 17
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 2
| 0
| 0
| 1
| 1
| 3
| 2.5478
| 69.3838
| 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
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCN(CC(C1)CC3=C2C=C(C=C3)O)C
|
3,245
| 12.234731
| 12.234731
| 0.100441
| -0.100441
| 0.727774
| 268.356
| 248.196
| 268.14633
| 104
| 0
| 0.138879
| -0.507956
| 0.507956
| 0.138879
| 1.3
| 2.15
| 3
| 16.254714
| 9.596866
| 2.515159
| -2.432618
| 2.573966
| -2.368048
| 5.876417
| -0.126477
| 2.741257
| 1.774238
| 628.305435
| 13.905413
| 11.855097
| 11.855097
| 9.593172
| 7.644546
| 7.644546
| 6.81453
| 6.81453
| 5.8829
| 5.8829
| 4.732013
| 4.732013
| -1.57
| 62,569.188964
| 12.192023
| 3.969159
| 1.478892
| 119.059368
| 5.106527
| 11.532757
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 24.639229
| 54.86083
| 17.753718
| 0
| 9.901065
| 5.783245
| 0
| 0
| 11.332897
| 44.945751
| 0
| 40.975129
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.889772
| 11.215359
| 11.332897
| 49.651833
| 29.848226
| 0
| 0
| 0
| 37.3
| 0
| 9.901065
| 0
| 5.41499
| 23.368569
| 32.104108
| 16.700008
| 6.066367
| 6.066367
| 19.066124
| 0
| 0
| 0
| 12.234731
| 9.644897
| 4.034898
| 1.758957
| 5.78508
| 7.114455
| 2.176983
| 0
| 0.5
| 20
| 1
| 2
| 3
| 0
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 0
| 2
| 0
| 2
| 4
| 3.7375
| 77.7068
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O
|
3,246
| 10.728191
| 10.728191
| 0.011155
| -0.520608
| 0.422571
| 194.186
| 184.106
| 194.057909
| 74
| 0
| 0.329987
| -0.507939
| 0.507939
| 0.329987
| 1.428571
| 2.142857
| 2.785714
| 16.522538
| 10.15276
| 1.990318
| -1.985337
| 2.224965
| -1.92681
| 5.870601
| -0.134275
| 2.185997
| 2.904853
| 368.38479
| 10.552042
| 7.597675
| 7.597675
| 6.630229
| 3.912428
| 3.912428
| 2.599612
| 2.599612
| 1.611273
| 1.611273
| 0.901271
| 0.901271
| -1.97
| 1,324.713906
| 10.113126
| 4.318275
| 2.515851
| 81.065103
| 14.949918
| 11.499024
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 24.275121
| 11.639472
| 7.109798
| 19.744455
| 12.045325
| 0
| 0
| 0
| 0
| 7.109798
| 29.838573
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 23.292158
| 9.5314
| 0
| 5.563451
| 24.275121
| 0
| 6.07602
| 0
| 66.76
| 5.969305
| 9.901065
| 0
| 11.499024
| 5.563451
| 6.07602
| 31.384919
| 0
| 0
| 4.736863
| 5.106527
| 4.372169
| 0
| 10.728191
| 18.404831
| 0.356852
| -0.5111
| 4.033606
| 2.523194
| 0
| 1.258925
| 0.1
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 1.284
| 50.8216
| 0
| 0
| 0
| 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
| 1
| 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)C=CC1=C(C=CC(=C1)O)O
|
3,247
| 10.035982
| 10.035982
| 0.181944
| -0.181944
| 0.473279
| 396.659
| 352.307
| 396.339216
| 162
| 0
| 0.058338
| -0.392773
| 0.392773
| 0.058338
| 1.034483
| 1.793103
| 2.517241
| 16.265892
| 9.608171
| 2.497378
| -2.436832
| 2.591821
| -2.351673
| 5.359091
| 0.111726
| 3.03569
| 1.748615
| 678.427391
| 21.181434
| 19.584677
| 19.584677
| 13.71907
| 12.161736
| 12.161736
| 10.876615
| 10.876615
| 8.630006
| 8.630006
| 6.245281
| 6.245281
| -1.08
| 2,806,428.60353
| 22.601765
| 9.37606
| 4.983265
| 179.611016
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 76.647911
| 91.944198
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 35.004521
| 92.089225
| 0
| 47.60233
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 35.004521
| 85.985259
| 47.60233
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 17.250803
| 37.016183
| 43.250317
| 5.573105
| 0
| 65.501702
| 0
| 0
| 0
| 0
| 10.035982
| 4.606198
| 3.575805
| 0
| 18.777482
| 16.254533
| 0
| 0.714286
| 29
| 1
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 3
| 0
| 3
| 3
| 7.641
| 125.6418
| 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
| 6
| 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)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
|
3,248
| 12.525868
| 12.525868
| 0.012601
| -0.217598
| 0.801651
| 325.412
| 302.228
| 325.179027
| 126
| 0
| 0.228031
| -0.394254
| 0.394254
| 0.228031
| 1.5
| 2.333333
| 3.125
| 16.252748
| 9.795197
| 2.351984
| -2.392083
| 2.401965
| -2.479059
| 5.989223
| -0.124738
| 2.997718
| 1.745962
| 823.126274
| 16.844571
| 14.042798
| 14.042798
| 11.579719
| 8.507042
| 8.507042
| 7.022256
| 7.022256
| 5.267512
| 5.267512
| 4.0101
| 4.0101
| -2.11
| 474,343.908586
| 15.419591
| 5.756504
| 2.355658
| 140.900778
| 15.407295
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 18.208754
| 43.158605
| 35.728207
| 12.524788
| 9.901065
| 22.383209
| 0
| 15.200677
| 5.917906
| 25.42824
| 20.19931
| 41.598868
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 53.180587
| 11.215359
| 5.917906
| 18.05064
| 30.471965
| 0
| 16.476029
| 0
| 68.36
| 0
| 4.794537
| 0
| 24.473809
| 12.586597
| 11.937522
| 22.086232
| 0
| 6.923737
| 52.720314
| 5.106527
| 0
| 0
| 18.160958
| 13.342381
| 4.994623
| -0.201492
| 6.423313
| 5.218301
| 2.473419
| 2.088495
| 0.421053
| 24
| 3
| 5
| 1
| 1
| 2
| 1
| 1
| 2
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 4
| 1.5346
| 94.5782
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
|
3,249
| 14.172704
| 14.172704
| 0.144164
| -2.042078
| 0.43401
| 581.673
| 546.393
| 581.263819
| 222
| 0
| 0.280216
| -0.360871
| 0.360871
| 0.280216
| 1.162791
| 1.976744
| 2.790698
| 16.692431
| 9.794895
| 2.695208
| -2.483708
| 2.460883
| -2.711438
| 6.004922
| -0.314666
| 3.699516
| 1.111581
| 1,701.84892
| 29.672633
| 24.247392
| 24.247392
| 20.676308
| 15.118173
| 15.118173
| 12.783565
| 12.783565
| 10.131707
| 10.131707
| 8.122608
| 8.122608
| -3.99
| 10,186,305,265.478508
| 26.623627
| 9.253323
| 3.791912
| 248.816172
| 20.307204
| 12.083682
| 0
| 17.539345
| 11.818226
| 0
| 28.920294
| 0
| 0
| 0
| 48.54059
| 61.5637
| 42.651944
| 5.917906
| 24.227002
| 34.197569
| 0
| 25.000496
| 5.917906
| 62.368578
| 20.137185
| 77.494155
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 92.410513
| 31.962118
| 5.917906
| 36.455735
| 60.8038
| 0
| 16.476029
| 0
| 118.21
| 35.544799
| 19.490139
| 0
| 24.277022
| 25.931156
| 28.63753
| 22.773323
| 4.89991
| 49.521895
| 33.530255
| 4.736863
| 6.228188
| 0
| 50.214053
| 16.106133
| 3.58252
| -3.766448
| 14.117412
| 6.380518
| 2.451
| 2.019957
| 0.424242
| 43
| 3
| 10
| 1
| 4
| 5
| 2
| 1
| 3
| 6
| 3
| 10
| 4
| 0
| 3
| 3
| 8
| 1.9908
| 157.9852
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
|
3,250
| 12.589838
| 12.589838
| 0
| -5.063345
| 0.327483
| 461.387
| 449.291
| 461.029365
| 156
| 0
| 1
| -0.744018
| 1
| 0.744018
| 0.90625
| 1.625
| 2.3125
| null | null | null | null | null | null | null | null | 2.726371
| 0.000003
| 1,375.312251
| 22.336134
| 16.45906
| 19.275557
| 14.663722
| 8.686611
| 10.094859
| 6.529848
| 7.877923
| 4.636142
| 5.512581
| 3.189001
| 3.878597
| -2.77
| 7,872,362.196812
| 23.883975
| 8.998531
| 4.403008
| 203.399405
| 4.55275
| 21.541497
| 0
| 11.56649
| 0
| 29.557286
| 20.00358
| 8.417797
| 0
| 15.429341
| 30.341488
| 29.838573
| 22.766375
| 10.592523
| 62.531413
| 49.77653
| 0
| 0
| 10.202815
| 0
| 5.226526
| 76.870416
| 0
| 0
| 34.783812
| 5.687386
| 0
| 0
| 46.374913
| 14.912664
| 0
| 27.048343
| 64.819425
| 0
| 10.981157
| 0
| 159.76
| 26.589753
| 32.974127
| 0
| 63.021471
| 17.202923
| 12.132734
| 12.142387
| 30.341488
| 0
| 10.202815
| 0
| 34.834779
| 0
| 24.241224
| 25.822277
| 0.185316
| -1.312624
| 10.192215
| 3.683491
| 0
| -5.063345
| 0
| 32
| 2
| 10
| 2
| 0
| 2
| 2
| 0
| 2
| 10
| 2
| 12
| 3
| 0
| 0
| 0
| 4
| -1.201
| 108.9537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC(=NN=C3C4=C(C=C(C=C4)N(O)O)C(=CC3=O)S(=O)(=O)[O-])C2=O.[Na+]
|
3,251
| 12.598102
| 12.598102
| 0.025266
| -4.813345
| 0.484838
| 439.405
| 426.301
| 439.047421
| 156
| 0
| 0.294781
| -0.287387
| 0.294781
| 0.287387
| 0.870968
| 1.612903
| 2.322581
| 32.239805
| 9.935676
| 2.31005
| -2.181908
| 2.318423
| -2.233849
| 7.950857
| -0.108389
| 2.726371
| 1.831353
| 1,368.892337
| 22.336134
| 15.498026
| 16.314522
| 14.663722
| 8.702518
| 10.142582
| 6.55079
| 7.940749
| 4.644711
| 5.538288
| 3.195582
| 3.898338
| -3.77
| 7,872,362.196812
| 20.500664
| 7.485088
| 3.732753
| 174.986005
| 0
| 16.328507
| 0
| 11.56649
| 10.118127
| 0
| 24.55633
| 0
| 8.417797
| 15.429341
| 30.341488
| 29.838573
| 22.766375
| 5.687386
| 32.974127
| 49.77653
| 0
| 0
| 10.202815
| 0
| 5.226526
| 76.870416
| 0
| 0
| 5.226526
| 5.687386
| 0
| 0
| 46.374913
| 14.912664
| 0
| 27.048343
| 64.819425
| 0
| 10.981157
| 0
| 156.93
| 26.589753
| 32.974127
| 0
| 33.464185
| 17.202923
| 6.066367
| 18.208754
| 30.341488
| 0
| 10.202815
| 0
| 32.921493
| 0
| 24.388378
| 25.909969
| 0.370926
| -1.262624
| 10.304281
| 3.764256
| 0
| -4.813345
| 0
| 31
| 3
| 10
| 2
| 0
| 2
| 2
| 0
| 2
| 9
| 3
| 11
| 3
| 0
| 0
| 0
| 4
| 2.1376
| 110.8051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC(=NN=C3C4=C(C=C(C=C4)N(O)O)C(=CC3=O)S(=O)(=O)O)C2=O
|
3,252
| 13.173258
| 13.173258
| 0.017002
| -1.292837
| 0.112348
| 708.842
| 652.394
| 708.372092
| 282
| 0
| 0.330661
| -0.45798
| 0.45798
| 0.330661
| 0.96
| 1.74
| 2.44
| 16.691975
| 9.414262
| 2.713009
| -2.649381
| 2.700753
| -2.686123
| 5.850127
| -0.283098
| 3.623658
| 0.956706
| 1,297.72041
| 35.639253
| 29.230525
| 29.230525
| 23.769773
| 18.74727
| 18.74727
| 16.788857
| 16.788857
| 14.51517
| 14.51517
| 11.678686
| 11.678686
| -1.52
| 133,075,421,959.41109
| 36.822209
| 13.715498
| 5.915929
| 292.802919
| 59.118016
| 25.100975
| 6.290027
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.923737
| 81.617133
| 36.671381
| 66.95757
| 63.912554
| 12.255466
| 0
| 0
| 34.501605
| 144.696405
| 26.427528
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 129.542051
| 33.273389
| 34.501605
| 84.476512
| 11.649125
| 0
| 0
| 0
| 201.67
| 64.945908
| 40.228239
| 0
| 81.434889
| 44.945751
| 18.280087
| 0
| 6.07602
| 6.923737
| 6.923737
| 23.684315
| 29.25651
| 0
| 25.063796
| 65.666235
| -2.78431
| -0.965054
| 0
| 2.013049
| 4.083107
| 0
| 0.891892
| 50
| 6
| 13
| 4
| 3
| 7
| 0
| 0
| 0
| 13
| 6
| 13
| 9
| 4
| 2
| 6
| 7
| 0.9227
| 174.0868
| 0
| 6
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)COCC7C(C(CC(O7)CO)O)O
|
3,253
| 14.073225
| 14.073225
| 0.093555
| -1.994406
| 0.237873
| 733.937
| 666.401
| 733.461241
| 298
| 0
| 0.311188
| -0.458937
| 0.458937
| 0.311188
| 0.882353
| 1.490196
| 2.039216
| 16.713665
| 9.736716
| 2.531649
| -2.487194
| 2.404144
| -2.608783
| 5.832879
| -0.317593
| 3.051689
| 2.183066
| 1,167.298166
| 38.963373
| 32.937949
| 32.937949
| 23.425519
| 18.494117
| 18.494117
| 16.471854
| 16.471854
| 11.821553
| 11.821553
| 8.410334
| 8.410334
| -1.3
| 26,903,252,120.26668
| 44.099455
| 17.014479
| 9.506327
| 303.594992
| 58.853724
| 29.696195
| 12.580053
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 27.694949
| 74.900232
| 37.326178
| 47.63984
| 63.542889
| 11.75255
| 0
| 4.89991
| 23.671624
| 179.177436
| 21.205142
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 147.647016
| 38.010252
| 23.671624
| 94.920658
| 0
| 0
| 0
| 0
| 193.91
| 107.535145
| 35.121711
| 0
| 31.408272
| 6.420822
| 0
| 27.881009
| 41.542423
| 25.918991
| 0
| 28.421178
| 37.053621
| 0
| 29.759212
| 57.61019
| -4.839054
| -4.976777
| -0.323755
| -9.707664
| 16.33118
| 5.176381
| 0.945946
| 51
| 5
| 14
| 0
| 3
| 3
| 0
| 0
| 0
| 14
| 5
| 14
| 7
| 0
| 3
| 3
| 3
| 1.7856
| 186.258
| 0
| 5
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
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| 1
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| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
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| 1
| 6
| 0
| 0
| 0
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| 0
| 0
| 0
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| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
|
3,254
| 14.294593
| 14.294593
| 0.043069
| -2.043392
| 0.16346
| 862.064
| 786.464
| 861.508585
| 348
| 0
| 0.311188
| -0.465958
| 0.465958
| 0.311188
| 0.85
| 1.466667
| 2.033333
| 16.723617
| 9.736697
| 2.538208
| -2.490675
| 2.408971
| -2.613711
| 5.833586
| -0.31858
| 3.171975
| 2.215057
| 1,441.07561
| 45.653607
| 38.245049
| 38.245049
| 27.751217
| 21.491006
| 21.491006
| 18.240758
| 18.240758
| 12.902057
| 12.902057
| 9.169375
| 9.169375
| -2.32
| 1,725,288,024,656.1074
| 52.026823
| 21.370037
| 12.228224
| 355.540545
| 63.220923
| 23.592229
| 18.68402
| 0
| 0
| 17.907916
| 19.178149
| 0
| 0
| 0
| 27.694949
| 81.823969
| 31.284337
| 73.130206
| 77.499162
| 23.691161
| 0
| 4.89991
| 23.671624
| 198.942817
| 27.812023
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 161.085981
| 57.073052
| 23.671624
| 114.686039
| 0
| 0
| 0
| 0
| 226.28
| 131.619563
| 39.604258
| 0
| 38.71099
| 6.420822
| 0
| 27.881009
| 48.46616
| 25.918991
| 0
| 37.894904
| 48.770264
| 0
| 55.631583
| 46.800256
| -5.055685
| -6.64454
| -0.442696
| -11.127013
| 17.890227
| 5.094269
| 0.906977
| 60
| 4
| 17
| 0
| 3
| 3
| 0
| 0
| 0
| 17
| 4
| 17
| 12
| 0
| 3
| 3
| 3
| 2.6798
| 215.9982
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
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| 3
| 8
| 0
| 0
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| 0
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| 0
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| 1
| 1
| 0
| 1
| 1
| 0
| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O
|
3,255
| 13.902632
| 13.902632
| 0.007822
| -1.672668
| 0.285419
| 703.911
| 638.391
| 703.450677
| 286
| 0
| 0.311176
| -0.459048
| 0.459048
| 0.311176
| 0.877551
| 1.469388
| 2.020408
| 16.71291
| 9.771577
| 2.497776
| -2.466926
| 2.382934
| -2.583774
| 5.826329
| -0.30742
| 3.004207
| 2.096459
| 1,101.893259
| 37.222886
| 31.750248
| 31.750248
| 22.560441
| 17.948191
| 17.948191
| 15.993326
| 15.993326
| 11.178813
| 11.178813
| 7.889459
| 7.889459
| -1.26
| 11,081,959,535.806955
| 42.15492
| 16.604945
| 9.996973
| 292.435816
| 53.747197
| 24.095144
| 12.580053
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 20.771212
| 81.321054
| 37.829094
| 47.136924
| 58.436362
| 11.75255
| 0
| 4.89991
| 17.753718
| 178.991376
| 21.205142
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 136.436522
| 38.010252
| 17.753718
| 100.838565
| 0
| 0
| 0
| 0
| 173.68
| 89.730028
| 30.015184
| 0
| 43.612339
| 12.841643
| 0
| 7.109798
| 55.389898
| 25.918991
| 0
| 28.421178
| 36.854973
| 0
| 29.475785
| 45.888034
| -4.181675
| -2.974377
| -0.283749
| -6.993903
| 15.404745
| 5.226834
| 0.944444
| 49
| 4
| 13
| 0
| 3
| 3
| 0
| 0
| 0
| 13
| 4
| 13
| 7
| 0
| 3
| 3
| 3
| 2.5688
| 180.3212
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
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| 0
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| 1
| 6
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| 1
| 1
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| 0
| 0
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| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(CC(C(=O)C(CC(C(CC(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)(C)O
|
3,256
| 14.210082
| 14.210082
| 0.076025
| -2.013456
| 0.248591
| 790.001
| 718.433
| 789.487456
| 320
| 0
| 0.311188
| -0.458937
| 0.458937
| 0.311188
| 0.890909
| 1.509091
| 2.054545
| 16.723273
| 9.736697
| 2.537321
| -2.490614
| 2.408175
| -2.613594
| 5.833052
| -0.318564
| 3.114555
| 2.240019
| 1,294.107492
| 41.954936
| 35.514339
| 35.514339
| 25.35737
| 19.940529
| 19.940529
| 17.28929
| 17.28929
| 12.352159
| 12.352159
| 8.756502
| 8.756502
| -1.79
| 173,986,302,056.9628
| 47.584461
| 18.857413
| 10.642569
| 327.170652
| 58.48406
| 23.592229
| 18.68402
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 34.618686
| 74.900232
| 37.705159
| 53.68168
| 67.967762
| 17.721856
| 0
| 4.89991
| 23.671624
| 192.521995
| 21.205142
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 148.509794
| 47.541652
| 23.671624
| 108.265217
| 0
| 0
| 0
| 0
| 199.98
| 113.50445
| 34.809721
| 0
| 37.829094
| 6.420822
| 0
| 27.881009
| 48.46616
| 25.918991
| 0
| 33.158041
| 43.612667
| 0
| 42.874669
| 46.564598
| -4.921734
| -5.587489
| -0.318662
| -9.679504
| 17.997737
| 5.20772
| 0.925
| 55
| 4
| 15
| 0
| 3
| 3
| 0
| 0
| 0
| 15
| 4
| 15
| 9
| 0
| 3
| 3
| 3
| 2.7465
| 200.4222
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
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| 2
| 7
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| 0
| 0
| 0
|
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
|
3,257
| 12.862814
| 12.862814
| 0.102686
| -1.224524
| 0.212356
| 835.895
| 827.831
| 835.655065
| 146
| 0
| 0.339675
| -0.505581
| 0.505581
| 0.339675
| 0.793103
| 1.310345
| 1.862069
| 126.915758
| 9.774374
| 2.547046
| -2.37485
| 2.598192
| -2.336527
| 14.116182
| 0.02223
| 3.002047
| 1.988416
| 1,190.849461
| 20.662408
| 14.095132
| 22.725125
| 13.768599
| 8.205814
| 12.520811
| 6.513679
| 10.995558
| 5.033107
| 8.679307
| 3.769471
| 7.346105
| -0.55
| 4,757,764.199409
| 20.358115
| 6.98076
| 2.680006
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| 19.686781
| 11.499024
| 17.100074
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 18.199101
| 108.562584
| 5.563451
| 30.971084
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| 96.332788
| 0
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| 0
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| 0
| 72.932737
| 0
| 22.998047
| 4.736863
| 0
| 22.998047
| 90.363483
| 16.18236
| 10.337914
| 14.280729
| 27.048343
| 36.398202
| 0
| 0
| 0
| 75.99
| 11.570356
| 15.007592
| 0
| 11.499024
| 48.033559
| 0
| 0
| 24.265468
| 57.314475
| 45.181741
| 9.473726
| 14.61834
| 8.16503
| 12.862814
| 21.003144
| 1.268292
| 0.616176
| 10.862871
| 0
| 0
| 0
| 0.05
| 29
| 2
| 5
| 0
| 2
| 2
| 3
| 0
| 3
| 5
| 2
| 9
| 0
| 0
| 0
| 0
| 5
| 6.0842
| 138.8951
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| 0
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| 0
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| 0
| 2
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| 1
| 1
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| 0
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| 0
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| 0
| 0
| 0
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| 0
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| 3
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| 6
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| 1
| 2
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| 4
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| 0
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| 0
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| 0
| 0
| 0
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| 2
| 2
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I
|
3,258
| 10.080199
| 10.080199
| 0.375706
| -1.169147
| 0.536249
| 291.267
| 278.163
| 291.096754
| 110
| 0
| 0.167448
| -0.393567
| 0.393567
| 0.167448
| 1.095238
| 1.952381
| 2.714286
| 16.562536
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| 2.434816
| -2.158483
| 2.310498
| -2.326304
| 5.846582
| -0.051067
| 3.170759
| 1.837369
| 799.248597
| 14.560113
| 10.811866
| 10.811866
| 10.202709
| 6.471038
| 6.471038
| 4.955598
| 4.955598
| 3.743806
| 3.743806
| 2.642761
| 2.642761
| -2.07
| 142,072.187815
| 12.654178
| 4.464024
| 1.687234
| 117.62443
| 20.056445
| 24.639219
| 23.038956
| 0
| 0
| 0
| 8.967794
| 14.951936
| 0
| 0
| 0
| 0
| 12.393687
| 12.934202
| 20.056445
| 16.811055
| 0
| 23.91973
| 0
| 24.5398
| 6.606882
| 25.048327
| 0
| 0
| 0
| 0
| 0
| 0
| 64.158093
| 4.736863
| 0
| 6.227901
| 25.048327
| 0
| 16.811055
| 0
| 117.93
| 24.5398
| 10.213055
| 0
| 6.606882
| 16.811055
| 0
| 10.89442
| 23.121702
| 0
| 14.951936
| 9.84339
| 8.755299
| 0
| 12.746821
| 29.058466
| 1.703029
| 0
| 0
| 2.445425
| -0.375706
| 0
| 0.416667
| 21
| 3
| 9
| 0
| 1
| 1
| 0
| 3
| 3
| 9
| 3
| 9
| 2
| 0
| 1
| 1
| 4
| -1.3095
| 69.2874
| 0
| 3
| 3
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)CO)O)O
|
3,259
| 6.188227
| 6.188227
| 0.496554
| 0.496554
| 0.691129
| 294.745
| 283.657
| 294.067224
| 102
| 0
| 0.158662
| -0.283341
| 0.283341
| 0.158662
| 1.047619
| 1.904762
| 2.761905
| 35.495691
| 10.004296
| 2.191515
| -2.111186
| 2.26262
| -2.063101
| 6.311175
| 0.87032
| 2.916571
| 1.996147
| 836.493131
| 14.23384
| 11.070078
| 11.826007
| 10.3265
| 6.618306
| 6.99627
| 4.809501
| 5.245937
| 3.517431
| 3.752529
| 2.553727
| 2.72583
| -2.46
| 141,955.334216
| 12.293556
| 4.823666
| 2.042422
| 126.295115
| 0
| 12.872076
| 5.824404
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 10.197364
| 41.932775
| 18.199101
| 16.149536
| 11.399071
| 0
| 17.312625
| 0
| 14.764463
| 4.992405
| 6.544756
| 0
| 76.832197
| 0
| 5.687386
| 0
| 0
| 0
| 11.60094
| 20.476148
| 6.544756
| 0
| 16.951307
| 59.850661
| 5.022633
| 5.687386
| 0
| 43.07
| 0
| 0
| 0
| 0
| 11.56739
| 28.350379
| 0
| 6.32732
| 40.965302
| 22.330098
| 16.593345
| 1.963395
| 6.188227
| 4.724136
| 8.803149
| 3.990817
| 0.823614
| 15.907405
| 1.713814
| 0.496554
| 0
| 0.0625
| 21
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 5
| 1
| 0
| 0
| 0
| 4
| 3.2717
| 82.154
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
|
3,260
| 12.355329
| 12.355329
| 0.114905
| -0.303137
| 0.584236
| 376.496
| 348.272
| 376.203845
| 146
| 0
| 0.343022
| -0.42293
| 0.42293
| 0.343022
| 1.071429
| 1.892857
| 2.714286
| 16.535907
| 9.552093
| 2.538414
| -2.496825
| 2.604358
| -2.434397
| 5.905078
| -0.022574
| 3.028334
| 1.371829
| 889.920899
| 19.302754
| 16.434554
| 16.434554
| 13.559499
| 10.642081
| 10.642081
| 9.169323
| 9.169323
| 7.868026
| 7.868026
| 6.334851
| 6.334851
| -2.13
| 4,301,990.802033
| 17.934016
| 6.734776
| 2.792043
| 166.284552
| 9.84339
| 5.749512
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 31.189205
| 97.08601
| 0
| 11.667418
| 14.637928
| 5.969305
| 0
| 0
| 17.250803
| 57.470539
| 0
| 65.221291
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 17.179799
| 6.420822
| 17.250803
| 66.430643
| 48.530937
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 17.488262
| 29.066681
| 25.683286
| 23.968546
| 12.132734
| 24.265468
| 19.056471
| 4.736863
| 5.630002
| 0
| 12.355329
| 10.534961
| 3.469166
| 2.252505
| 15.364089
| 6.497914
| 2.312701
| 0
| 0.48
| 28
| 1
| 3
| 3
| 0
| 3
| 2
| 0
| 2
| 3
| 1
| 3
| 2
| 2
| 0
| 2
| 5
| 5.1228
| 108.4663
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 5
| 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
|
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
|
3,261
| 12.604861
| 12.604861
| 0.051262
| 0.051262
| 0.622717
| 396.571
| 360.283
| 396.266445
| 158
| 0
| 0.305585
| -0.507956
| 0.507956
| 0.305585
| 1.137931
| 1.965517
| 2.793103
| 16.544643
| 9.551636
| 2.557042
| -2.500322
| 2.612353
| -2.447717
| 5.69269
| -0.157498
| 3.338982
| 1.251155
| 765.216986
| 20.009861
| 17.867794
| 17.867794
| 14.042662
| 12.056681
| 12.056681
| 10.588136
| 10.588136
| 9.128319
| 9.128319
| 7.552891
| 7.552891
| -1.51
| 7,571,514.663782
| 19.453302
| 7.63163
| 3.488034
| 174.776222
| 9.84339
| 11.853478
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 38.673391
| 91.877013
| 11.835812
| 0
| 14.637928
| 5.969305
| 0
| 0
| 23.168709
| 95.995469
| 0
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 17.179799
| 15.952222
| 23.168709
| 94.597584
| 18.199101
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 17.488262
| 29.924052
| 31.601193
| 56.072654
| 0
| 12.132734
| 12.990104
| 4.736863
| 6.136564
| 0
| 12.604861
| 9.858649
| 2.971627
| 3.188302
| 6.001155
| 13.917273
| 2.404903
| 0
| 0.730769
| 29
| 1
| 3
| 4
| 0
| 4
| 1
| 0
| 1
| 3
| 1
| 3
| 4
| 3
| 0
| 3
| 5
| 6.1305
| 113.7958
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
|
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
|
3,262
| 11.51307
| 11.51307
| 0.08212
| -0.268947
| 0.582081
| 356.462
| 328.238
| 356.198759
| 140
| 0
| 0.307524
| -0.461972
| 0.461972
| 0.307524
| 1.076923
| 1.884615
| 2.615385
| 16.54497
| 9.551647
| 2.555641
| -2.500005
| 2.611566
| -2.446257
| 5.690758
| -0.154372
| 2.897444
| 1.582827
| 739.657837
| 18.474327
| 15.917086
| 15.917086
| 12.380866
| 9.867149
| 9.867149
| 8.589698
| 8.589698
| 7.180843
| 7.180843
| 6.13403
| 6.13403
| -1.84
| 902,463.869141
| 17.567684
| 6.398481
| 2.834946
| 154.803118
| 9.473726
| 11.853478
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.990104
| 79.538285
| 19.262465
| 0
| 19.0628
| 11.938611
| 0
| 0
| 17.250803
| 71.318014
| 0
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 18.042577
| 20.746759
| 17.250803
| 69.920129
| 18.199101
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.457567
| 23.50323
| 32.104108
| 31.395199
| 0
| 6.066367
| 19.056471
| 9.473726
| 10.963513
| 0
| 22.731699
| 0
| 2.903185
| 2.124281
| 6.162099
| 6.721612
| 5.310277
| 0
| 0.636364
| 26
| 0
| 4
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 0
| 4
| 2
| 2
| 0
| 2
| 4
| 4.3997
| 97.922
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C
|
3,263
| 11.902879
| 11.902879
| 0.0582
| -0.179914
| 0.530091
| 384.516
| 352.26
| 384.23006
| 152
| 0
| 0.310397
| -0.461777
| 0.461777
| 0.310397
| 1.071429
| 1.857143
| 2.607143
| 16.545826
| 9.551626
| 2.556531
| -2.500341
| 2.612023
| -2.447372
| 5.716937
| -0.156744
| 3.031966
| 1.537826
| 769.868695
| 19.888541
| 17.331299
| 17.331299
| 13.456875
| 10.988469
| 10.988469
| 9.057659
| 9.057659
| 7.693782
| 7.693782
| 6.213348
| 6.213348
| -1.84
| 2,824,067.43373
| 19.475292
| 7.530891
| 3.248552
| 167.533002
| 9.473726
| 11.853478
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 26.837579
| 79.538285
| 18.256634
| 0
| 19.0628
| 11.938611
| 0
| 0
| 17.250803
| 84.159657
| 0
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 18.042577
| 20.746759
| 17.250803
| 82.761772
| 18.199101
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.457567
| 36.344873
| 25.683286
| 23.968546
| 0
| 19.913841
| 19.056471
| 9.473726
| 11.283347
| 0
| 23.511317
| 0
| 2.918443
| 2.319994
| 6.229252
| 7.606249
| 6.048064
| 0
| 0.666667
| 28
| 0
| 4
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 0
| 4
| 4
| 2
| 0
| 2
| 4
| 5.1799
| 107.156
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C
|
3,264
| 11.816899
| 11.816899
| 0.047719
| -0.047719
| 0.80897
| 328.452
| 300.228
| 328.203845
| 130
| 0
| 0.305293
| -0.507956
| 0.507956
| 0.305293
| 1.291667
| 2.125
| 2.916667
| 16.544564
| 9.551646
| 2.556164
| -2.500158
| 2.611612
| -2.44723
| 5.687806
| -0.156716
| 2.904923
| 1.597279
| 652.483984
| 16.896977
| 14.75491
| 14.75491
| 11.525024
| 9.539043
| 9.539043
| 8.252532
| 8.252532
| 7.185539
| 7.185539
| 5.956286
| 5.956286
| -1.51
| 421,205.088216
| 15.985367
| 5.785569
| 2.354946
| 143.957342
| 9.84339
| 11.853478
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 19.913841
| 79.538285
| 11.835812
| 0
| 14.637928
| 5.969305
| 0
| 0
| 17.250803
| 70.815098
| 0
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 17.179799
| 15.952222
| 17.250803
| 69.417213
| 18.199101
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 17.488262
| 29.924052
| 19.262465
| 30.389368
| 0
| 19.056471
| 12.990104
| 4.736863
| 5.825903
| 0
| 11.816899
| 9.769059
| 2.951262
| 2.320141
| 5.947447
| 7.380878
| 4.238411
| 0
| 0.666667
| 24
| 1
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 2
| 0
| 2
| 4
| 4.5701
| 92.8948
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
|
CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
|
3,265
| 12.207038
| 12.207038
| 0.00492
| 0.00492
| 0.739743
| 356.506
| 324.25
| 356.235145
| 142
| 0
| 0.305574
| -0.507956
| 0.507956
| 0.305574
| 1.269231
| 2.115385
| 2.923077
| 16.544628
| 9.551639
| 2.556537
| -2.500267
| 2.611867
| -2.447542
| 5.691885
| -0.157265
| 2.95642
| 1.512982
| 682.030546
| 18.31119
| 16.169123
| 16.169123
| 12.525024
| 10.539043
| 10.539043
| 9.002532
| 9.002532
| 7.631318
| 7.631318
| 6.252992
| 6.252992
| -1.51
| 1,105,420.068465
| 17.881557
| 6.902002
| 2.934772
| 156.687227
| 9.84339
| 11.853478
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 26.334663
| 85.959107
| 11.835812
| 0
| 14.637928
| 5.969305
| 0
| 0
| 17.250803
| 83.656741
| 0
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 17.179799
| 15.952222
| 17.250803
| 82.258856
| 18.199101
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 17.488262
| 29.924052
| 32.104108
| 30.389368
| 0
| 12.132734
| 19.913841
| 4.736863
| 5.97882
| 0
| 12.207038
| 9.807235
| 2.95571
| 2.372561
| 5.967913
| 9.467549
| 4.493174
| 0
| 0.695652
| 26
| 1
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 1
| 3
| 4
| 2
| 0
| 2
| 4
| 5.3503
| 102.1288
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
|
CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
|
3,266
| 12.497683
| 12.497683
| 0.204801
| -4.503717
| 0.374423
| 520.39
| 488.134
| 519.13443
| 184
| 0
| 0.469367
| -0.410197
| 0.469367
| 0.410197
| 1.181818
| 1.909091
| 2.575758
| 35.496755
| 9.552057
| 2.560278
| -2.502017
| 2.629287
| -2.44062
| 7.458601
| -0.021738
| 3.076199
| 1.481851
| 920.212734
| 23.802754
| 18.790296
| 21.196581
| 15.658164
| 11.614634
| 14.213975
| 9.71559
| 11.663492
| 8.047821
| 8.914991
| 6.576834
| 7.662628
| -0.82
| 21,654,041.567121
| 25.278226
| 10.041947
| 5.239993
| 204.510982
| 19.423596
| 5.749512
| 0
| 0
| 0
| 13.915937
| 4.523747
| 9.359585
| 0
| 23.20188
| 12.990104
| 84.953275
| 24.84952
| 6.103966
| 28.407019
| 37.117817
| 0
| 4.89991
| 17.250803
| 57.470539
| 24.84952
| 29.326004
| 0
| 5.749512
| 4.736863
| 4.794537
| 5.749512
| 31.024577
| 51.733459
| 15.509617
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 96.3
| 20.019904
| 19.146409
| 0
| 5.41499
| 54.773571
| 32.104108
| 16.026813
| 0
| 12.132734
| 12.990104
| 32.46249
| 22.327425
| 11.576884
| 32.734843
| 0
| 2.32134
| 2.437138
| 5.926055
| 4.54502
| 2.912789
| -4.503717
| 0.695652
| 33
| 2
| 7
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 2
| 10
| 7
| 2
| 0
| 2
| 4
| 5.299
| 127.0131
| 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
| 2
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
|
3,267
| 10.391005
| 10.391005
| 0.116066
| -0.565125
| 0.687428
| 288.387
| 264.195
| 288.172545
| 114
| 0
| 0.115371
| -0.507956
| 0.507956
| 0.115371
| 1.190476
| 2
| 2.809524
| 16.330575
| 9.552089
| 2.571515
| -2.494371
| 2.604109
| -2.443589
| 5.397619
| -0.050512
| 2.701313
| 1.710271
| 569.581908
| 14.775656
| 12.495977
| 12.495977
| 10.003856
| 8.184164
| 8.184164
| 7.591014
| 7.591014
| 6.683315
| 6.683315
| 5.556317
| 5.556317
| -1.06
| 89,570.131984
| 13.592467
| 4.467155
| 1.800651
| 125.175916
| 15.319582
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.990104
| 78.532454
| 0
| 12.207933
| 15.319582
| 0
| 0
| 0
| 17.250803
| 57.153684
| 0
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 27.527515
| 6.420822
| 17.250803
| 49.651833
| 18.199101
| 0
| 0
| 0
| 60.69
| 12.207933
| 15.319582
| 0
| 5.41499
| 23.50323
| 32.104108
| 11.126903
| 6.066367
| 6.066367
| 12.990104
| 0
| 0
| 0
| 0
| 30.202461
| 2.565348
| 1.875259
| 5.802599
| 3.803231
| 2.16777
| 0
| 0.666667
| 21
| 3
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 3
| 3
| 0
| 2
| 0
| 2
| 4
| 2.58
| 80.1204
| 0
| 2
| 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
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
|
3,268
| 12.490856
| 12.490856
| 0.212687
| -0.406461
| 0.443859
| 476.569
| 444.313
| 476.219889
| 184
| 0
| 0.343022
| -0.458575
| 0.458575
| 0.343022
| 0.942857
| 1.685714
| 2.4
| 16.591085
| 9.551613
| 2.605587
| -2.496951
| 2.617351
| -2.46394
| 5.90526
| -0.170692
| 3.093819
| 1.369608
| 1,141.115931
| 24.741912
| 20.490577
| 20.490577
| 16.757876
| 12.505116
| 12.505116
| 10.489795
| 10.489795
| 8.439835
| 8.439835
| 7.018353
| 7.018353
| -3.15
| 85,933,768.362129
| 23.585303
| 9.136725
| 4.347695
| 205.500222
| 14.210589
| 17.957445
| 0
| 0
| 0
| 17.907916
| 9.589074
| 4.794537
| 0
| 0
| 31.189205
| 85.250198
| 19.262465
| 5.563451
| 28.5942
| 17.907916
| 0
| 0
| 17.250803
| 71.001159
| 0
| 65.221291
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.115849
| 25.483622
| 17.250803
| 73.857296
| 48.530937
| 0
| 0
| 0
| 78.9
| 12.207933
| 14.383612
| 0
| 23.322906
| 29.066681
| 32.104108
| 24.974377
| 12.132734
| 30.331835
| 12.990104
| 14.210589
| 17.080624
| 0
| 36.173122
| 0
| 2.875108
| 0.676228
| 15.03195
| 3.708781
| 5.03752
| 0
| 0.482759
| 35
| 0
| 6
| 3
| 0
| 3
| 2
| 0
| 2
| 6
| 0
| 6
| 4
| 2
| 0
| 2
| 5
| 5.2352
| 128.9505
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5
|
3,269
| 10.560554
| 10.560554
| 0.114264
| -0.561473
| 0.829373
| 378.512
| 348.272
| 378.219495
| 148
| 0
| 0.119606
| -0.488906
| 0.488906
| 0.119606
| 1.071429
| 1.892857
| 2.714286
| 16.477046
| 9.552068
| 2.571823
| -2.494669
| 2.604698
| -2.443692
| 5.406387
| -0.050514
| 2.962243
| 1.348804
| 848.12639
| 19.302754
| 16.55087
| 16.55087
| 13.559499
| 10.717593
| 10.717593
| 9.342791
| 9.342791
| 7.919523
| 7.919523
| 6.376962
| 6.376962
| -1.84
| 4,148,691.807407
| 18.205237
| 6.892438
| 2.873113
| 166.917264
| 14.949918
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.32194
| 84.095905
| 0
| 12.207933
| 14.949918
| 0
| 0
| 0
| 17.250803
| 63.760566
| 0
| 65.221291
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 22.420988
| 13.027704
| 17.250803
| 55.215284
| 48.530937
| 0
| 0
| 0
| 49.69
| 12.207933
| 10.213055
| 0
| 5.41499
| 24.3606
| 37.85362
| 16.690354
| 0
| 18.199101
| 37.255573
| 4.736863
| 6.041563
| 0
| 0
| 20.862706
| 3.969948
| 2.517087
| 16.918665
| 3.975055
| 2.79831
| 0
| 0.52
| 28
| 2
| 3
| 3
| 0
| 3
| 2
| 0
| 2
| 3
| 2
| 3
| 3
| 2
| 0
| 2
| 5
| 4.4534
| 109.2296
| 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
| 1
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
|
3,270
| 12.263277
| 12.263277
| 0.19565
| -0.385529
| 0.437101
| 456.579
| 420.291
| 456.251189
| 180
| 0
| 0.310397
| -0.45838
| 0.45838
| 0.310397
| 0.969697
| 1.666667
| 2.363636
| 16.59187
| 9.551593
| 2.606874
| -2.497308
| 2.617851
| -2.465853
| 5.718865
| -0.173157
| 3.090366
| 1.594247
| 923.186703
| 23.750348
| 20.225146
| 20.225146
| 15.799411
| 12.526413
| 12.526413
| 10.029834
| 10.029834
| 8.248471
| 8.248471
| 6.566911
| 6.566911
| -2.37
| 26,445,131.321688
| 23.776973
| 9.474548
| 4.408629
| 195.902896
| 14.210589
| 17.957445
| 0
| 0
| 0
| 17.907916
| 14.383612
| 0
| 0
| 0
| 33.761316
| 73.117463
| 24.677455
| 0
| 28.5942
| 17.907916
| 0
| 0
| 17.250803
| 97.187361
| 0
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.115849
| 30.278159
| 17.250803
| 89.685509
| 18.199101
| 0
| 0
| 0
| 78.9
| 0
| 14.383612
| 0
| 35.530839
| 42.765695
| 32.104108
| 11.126903
| 20.771212
| 12.132734
| 12.990104
| 14.210589
| 17.200843
| 0
| 36.121303
| 0
| 2.418126
| 1.135975
| 6.068789
| 4.863891
| 7.607739
| 0
| 0.666667
| 33
| 0
| 6
| 3
| 0
| 3
| 1
| 0
| 1
| 6
| 0
| 6
| 6
| 2
| 0
| 2
| 4
| 5.1116
| 122.71
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)CC)C)C=CC(=C4)OC(=O)CC
|
3,271
| 12.349237
| 12.349237
| 0.059175
| -0.267095
| 0.580492
| 312.409
| 288.217
| 312.172545
| 122
| 0
| 0.307524
| -0.426723
| 0.426723
| 0.307524
| 1.217391
| 2.043478
| 2.826087
| 16.534688
| 9.554574
| 2.539595
| -2.478648
| 2.590955
| -2.419845
| 5.868077
| -0.131596
| 2.817085
| 1.646158
| 677.464401
| 16.18987
| 13.931487
| 13.931487
| 10.987019
| 8.833952
| 8.833952
| 7.787773
| 7.787773
| 6.668603
| 6.668603
| 5.559198
| 5.559198
| -1.64
| 238,674.671253
| 14.921148
| 5.185985
| 2.239396
| 136.959689
| 4.736863
| 11.532757
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 12.990104
| 73.117463
| 18.759549
| 0
| 14.325937
| 11.75255
| 0
| 0
| 17.250803
| 58.29031
| 0
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 11.75255
| 16.009896
| 17.250803
| 62.996392
| 18.199101
| 0
| 0
| 0
| 43.37
| 0
| 9.589074
| 0
| 11.384296
| 29.286475
| 38.52493
| 18.05064
| 0
| 12.132734
| 12.990104
| 4.736863
| 5.2322
| 0
| 23.495409
| 0
| 2.701452
| 2.677136
| 6.125635
| 6.201611
| 3.64989
| 0
| 0.6
| 23
| 0
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 0
| 3
| 1
| 2
| 0
| 2
| 4
| 4.0371
| 87.375
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C
|
3,272
| 12.407867
| 12.407867
| 0.112816
| -1.001736
| 0.642463
| 370.445
| 344.237
| 370.178024
| 144
| 0
| 0.311271
| -0.481219
| 0.481219
| 0.311271
| 1.185185
| 2
| 2.777778
| 16.535847
| 9.554573
| 2.539791
| -2.478667
| 2.591125
| -2.419869
| 5.868429
| -0.141763
| 2.944758
| 1.500775
| 797.892918
| 19.181434
| 15.701163
| 15.701163
| 12.880866
| 9.96879
| 9.96879
| 8.561939
| 8.561939
| 7.1817
| 7.1817
| 5.784706
| 5.784706
| -2.17
| 1,544,799.276035
| 18.205323
| 6.770796
| 3.172441
| 158.645329
| 9.84339
| 11.532757
| 0
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 12.990104
| 73.117463
| 11.835812
| 12.841643
| 24.227002
| 17.721856
| 0
| 0
| 17.250803
| 64.208216
| 0
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 22.828383
| 20.804433
| 17.250803
| 68.914298
| 18.199101
| 0
| 0
| 0
| 80.67
| 11.938611
| 14.383612
| 0
| 18.256634
| 29.286475
| 38.52493
| 11.126903
| 0
| 12.132734
| 12.990104
| 9.84339
| 5.319422
| 0
| 34.768991
| 8.667102
| 2.461902
| 1.021563
| 5.843959
| 5.488081
| 2.17898
| 0
| 0.590909
| 27
| 1
| 5
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 1
| 5
| 4
| 2
| 0
| 2
| 4
| 3.882
| 98.5708
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)CCC(=O)O
|
3,273
| 12.557777
| 12.557777
| 0.136382
| 0.136382
| 0.61251
| 325.452
| 298.236
| 325.204179
| 128
| 0
| 0.166427
| -0.491497
| 0.491497
| 0.166427
| 0.958333
| 1.625
| 2.333333
| 16.478367
| 10.020165
| 2.121371
| -2.183712
| 2.202691
| -2.276558
| 5.982686
| 0.09778
| 2.64299
| 1.930015
| 620.745688
| 17.20046
| 14.702503
| 14.702503
| 11.740713
| 8.754961
| 8.754961
| 5.780279
| 5.780279
| 4.230536
| 4.230536
| 2.684615
| 2.684615
| -2.13
| 307,348.072354
| 18.212156
| 9.886091
| 5.498939
| 144.807877
| 9.636773
| 12.356394
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 56.312044
| 37.20652
| 12.965578
| 5.563451
| 9.5314
| 5.783245
| 0
| 4.89991
| 0
| 26.689118
| 26.241151
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 36.924306
| 6.420822
| 0
| 36.189736
| 54.597304
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 5.783245
| 24.340667
| 26.055091
| 5.563451
| 0
| 42.464569
| 30.880118
| 4.736863
| 5.881975
| 0
| 14.863172
| 0
| 1.873853
| 0.833343
| 17.670456
| 1.257824
| 7.786044
| 0
| 0.380952
| 24
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 0
| 3
| 10
| 0
| 0
| 0
| 2
| 4.2227
| 98.8185
| 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
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2
|
3,274
| 11.150694
| 11.150694
| 0.126318
| -0.667338
| 0.477116
| 214.181
| 204.101
| 214.070205
| 82
| 0
| 0.434505
| -0.394544
| 0.434505
| 0.394544
| 1.733333
| 2.466667
| 3.066667
| 16.631727
| 10.512357
| 2.157288
| -2.019904
| 2.057203
| -2.295431
| 5.754099
| -0.396171
| 2.624177
| 2.598896
| 361.627088
| 11.259149
| 7.78962
| 7.78962
| 7.147066
| 4.179386
| 4.179386
| 2.685813
| 2.685813
| 1.604731
| 1.604731
| 1.002667
| 1.002667
| -1.96
| 2,692.405133
| 11.116687
| 5.053886
| 3.022028
| 84.688545
| 20.537634
| 12.393687
| 6.544756
| 0
| 5.90718
| 5.948339
| 4.794537
| 4.5671
| 0
| 0
| 4.983979
| 4.923311
| 6.544756
| 6.606882
| 14.824376
| 11.855519
| 0
| 14.867867
| 0
| 6.544756
| 13.151638
| 22.508005
| 0
| 0
| 5.316789
| 5.948339
| 0
| 0
| 38.639735
| 11.339294
| 10.114318
| 0
| 12.393687
| 0
| 0
| 0
| 110.29
| 10.830491
| 14.908855
| 0
| 25.644734
| 0
| 4.5671
| 12.393687
| 0
| 0
| 10.300767
| 5.106527
| 1.117765
| 0
| 24.395813
| 21.24747
| 0
| -0.792316
| 0
| 2.591384
| -0.226782
| 0
| 0.428571
| 15
| 2
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 2
| 8
| 5
| 0
| 0
| 0
| 1
| -1.1002
| 48.9769
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 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
| 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
|
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO
|
3,275
| 12.052313
| 12.052313
| 0.306157
| -0.428144
| 0.519152
| 289.339
| 270.187
| 289.153875
| 112
| 0
| 0.341414
| -0.462294
| 0.462294
| 0.341414
| 1.380952
| 2.142857
| 2.761905
| 16.532283
| 10.162926
| 2.182983
| -2.094497
| 2.262896
| -2.095491
| 6.038473
| 0.052694
| 2.874284
| 2.591236
| 685.97435
| 15.405413
| 12.674265
| 12.674265
| 10.078917
| 6.86554
| 6.86554
| 4.635779
| 4.635779
| 2.852412
| 2.852412
| 1.909943
| 1.909943
| -2.44
| 62,805.977418
| 14.958543
| 6.339963
| 3.013648
| 122.549874
| 4.736863
| 5.563451
| 5.647177
| 0
| 0
| 5.969305
| 5.425791
| 14.460319
| 10.200089
| 0
| 0
| 27.694949
| 18.453285
| 23.877336
| 9.5314
| 28.401778
| 0
| 14.764463
| 5.101408
| 34.239705
| 12.032673
| 17.957139
| 0
| 0
| 5.425791
| 5.687386
| 0
| 0
| 33.052336
| 11.281619
| 0
| 38.052937
| 17.495095
| 0
| 11.033401
| 0
| 81.4
| 5.969305
| 4.794537
| 0
| 0
| 30.049653
| 11.097909
| 6.196844
| 17.802384
| 20.771212
| 20.609859
| 4.736863
| 6.824707
| 0
| 16.366506
| 9.181829
| 5.397549
| -0.428144
| 0
| 3.175019
| 8.482534
| 0
| 0.428571
| 21
| 1
| 7
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 1
| 7
| 5
| 0
| 0
| 0
| 2
| 2.4356
| 81.5642
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
|
3,276
| 11.948595
| 11.948595
| 0.011731
| -1.132683
| 0.643897
| 303.141
| 291.045
| 302.011264
| 102
| 0
| 0.341224
| -0.480292
| 0.480292
| 0.341224
| 1.315789
| 1.947368
| 2.473684
| 35.498262
| 10.027184
| 2.178243
| -2.10312
| 2.352574
| -2.10083
| 6.448033
| -0.138809
| 2.382172
| 3.069177
| 537.689909
| 14.576986
| 10.203908
| 11.715766
| 8.879117
| 5.431069
| 6.186998
| 3.707868
| 4.463797
| 2.390542
| 3.255099
| 1.309082
| 1.770376
| -1.52
| 12,437.320904
| 15.537208
| 6.589862
| 3.719327
| 120.133751
| 9.84339
| 10.772145
| 12.390127
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.704553
| 24.12666
| 5.563451
| 5.022633
| 19.432465
| 34.95443
| 0
| 0
| 0
| 13.344559
| 6.606882
| 39.893492
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 23.46596
| 4.794537
| 0
| 23.702547
| 24.284774
| 10.045267
| 0
| 0
| 63.6
| 12.576187
| 9.589074
| 0
| 27.141475
| 11.993926
| 0
| 12.132734
| 6.923737
| 0
| 6.578936
| 33.04527
| 4.950929
| 11.930302
| 22.353996
| 8.559075
| 0.637373
| -1.306838
| 2.849104
| 0.504015
| 4.910933
| 0
| 0.230769
| 19
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 6
| 6
| 0
| 0
| 0
| 1
| 3.6057
| 73.3543
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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
|
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
|
3,277
| 8.903975
| 8.903975
| 0.188201
| 0.188201
| 0.389671
| 204.314
| 180.122
| 204.183778
| 86
| 0
| 0.058403
| -0.394757
| 0.394757
| 0.058403
| 0.857143
| 1.214286
| 1.428571
| 16.254111
| 10.207785
| 2.040385
| -2.167226
| 1.887374
| -2.404149
| 4.665592
| 0.228631
| 2.237968
| 3.348466
| 100.689626
| 10.811555
| 9.291768
| 9.291768
| 6.777917
| 5.464119
| 5.464119
| 3.48374
| 3.48374
| 2.417397
| 2.417397
| 1.228559
| 1.228559
| -0.16
| 1,217.454448
| 13.84
| 9.397152
| 6.317459
| 86.711922
| 20.846632
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 12.841643
| 25.173194
| 13.213764
| 10.213055
| 0
| 0
| 10.633577
| 0
| 38.772799
| 26.303277
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 48.600013
| 0
| 0
| 26.689118
| 0
| 0
| 0
| 0
| 64.52
| 0
| 0
| 0
| 25.297446
| 0
| 25.931156
| 0
| 0
| 13.847474
| 10.633577
| 10.213055
| 0
| 0
| 0
| 24.264945
| 0
| 0
| 0.400006
| 1.876401
| 6.125314
| 0
| 1
| 14
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 9
| 0
| 0
| 0
| 0
| -0.2926
| 58.335
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCC(CO)NCCNC(CC)CO
|
3,278
| 5.807246
| 5.807246
| 0.581135
| 0.581135
| 0.458667
| 395.499
| 366.267
| 395.209658
| 154
| 0
| 0.161349
| -0.489991
| 0.489991
| 0.161349
| 0.655172
| 1.241379
| 1.896552
| 16.52295
| 10.023277
| 2.126457
| -2.146607
| 2.348766
| -2.012815
| 5.877421
| 0.287266
| 2.714297
| 1.990835
| 955.008679
| 20.639617
| 17.657193
| 17.657193
| 14.193733
| 10.25328
| 10.25328
| 6.46764
| 6.46764
| 4.490305
| 4.490305
| 3.316864
| 3.316864
| -2.95
| 3,770,886.187122
| 20.775786
| 10.007568
| 4.912563
| 172.12847
| 18.947452
| 0
| 22.998047
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 6.066367
| 68.97646
| 18.003889
| 32.121456
| 18.947452
| 10.772448
| 0
| 4.983979
| 0
| 34.11577
| 26.427528
| 53.852425
| 0
| 22.998047
| 18.947452
| 0
| 22.998047
| 0
| 31.411506
| 6.420822
| 0
| 38.952328
| 42.595046
| 0
| 10.772448
| 0
| 49.81
| 0
| 0
| 0
| 0
| 32.848349
| 45.027875
| 0
| 0
| 64.223628
| 11.050346
| 18.947452
| 23.00584
| 0
| 4.645035
| 2.142703
| 2.098942
| 3.042768
| 12.121752
| 2.522944
| 10.25335
| 0
| 0.375
| 29
| 0
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 0
| 5
| 10
| 0
| 0
| 0
| 3
| 5.4204
| 115.667
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC
|
3,279
| 9.221389
| 9.221389
| 0.478889
| -1.151042
| 0.582971
| 144.601
| 135.529
| 144.034193
| 50
| 0
| 0.144219
| -0.37398
| 0.37398
| 0.144219
| 1.888889
| 2.444444
| 2.555556
| 35.495623
| 10.032929
| 2.14802
| -2.124884
| 2.093195
| -2.204645
| 6.249716
| 0.148815
| 1.888602
| 4.141053
| 145.485366
| 7.328427
| 5.264336
| 6.020265
| 4.181981
| 2.663168
| 3.099604
| 1.714801
| 1.966777
| 1.127674
| 1.253662
| 0.372238
| 0.580663
| -0.45
| 83.098485
| 8.55
| 3.55159
| 2.549918
| 60.336026
| 5.106527
| 5.601051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 24.445111
| 12.496842
| 5.535202
| 0
| 5.106527
| 11.60094
| 0
| 0
| 0
| 18.94561
| 0
| 11.611222
| 0
| 12.343784
| 0
| 0
| 0
| 11.60094
| 10.707578
| 0
| 12.343784
| 13.344559
| 11.611222
| 0
| 0
| 0
| 20.23
| 5.601051
| 5.106527
| 0
| 0
| 6.420822
| 0
| 11.611222
| 6.923737
| 0
| 5.920434
| 18.02429
| 0
| 5.207338
| 0
| 9.221389
| 0.074514
| 2.213333
| 0
| 6.856096
| 1.788441
| 0
| 0.428571
| 9
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 1.5132
| 39.0668
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C=CCl)(C#C)O
|
3,280
| 10.8388
| 10.8388
| 0.429954
| -0.459213
| 0.730808
| 165.192
| 154.104
| 165.078979
| 64
| 0
| 0.251962
| -0.493046
| 0.493046
| 0.251962
| 1.5
| 2.166667
| 2.75
| 16.47684
| 10.171326
| 2.057914
| -2.052793
| 2.15971
| -2.122411
| 5.950463
| 0.099643
| 2.054376
| 2.99763
| 283.611954
| 8.974691
| 6.910355
| 6.910355
| 5.753219
| 3.770056
| 3.770056
| 2.293423
| 2.293423
| 1.45236
| 1.45236
| 0.951569
| 0.951569
| -1.51
| 538.24658
| 8.585329
| 3.758873
| 1.75158
| 71.141187
| 10.47053
| 5.749512
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 19.056471
| 0
| 12.170333
| 9.5314
| 5.90718
| 0
| 0
| 5.733667
| 6.923737
| 6.606882
| 29.82892
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 12.514062
| 0
| 0
| 17.281726
| 24.265468
| 0
| 0
| 0
| 52.32
| 5.90718
| 4.794537
| 0
| 0
| 17.919845
| 0
| 0
| 24.265468
| 6.923737
| 0
| 10.47053
| 5.197454
| 0
| 10.8388
| 0
| 5.555863
| 0.089398
| 6.927546
| 0
| 2.390939
| 0
| 0.222222
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 1.1842
| 46.1289
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=CC=CC=C1C(=O)N
|
3,281
| 4.833333
| 4.833333
| 0.84375
| 0.84375
| 0.475268
| 74.123
| 64.043
| 74.073165
| 32
| 0
| 0.043708
| -0.382026
| 0.382026
| 0.043708
| 1.2
| 1.6
| 1.6
| 16.47149
| 10.80069
| 1.635249
| -1.858976
| 1.640016
| -1.837381
| 4.066771
| 0.161763
| 1.405639
| 2.19061
| 11.119415
| 4.12132
| 3.822462
| 3.822462
| 2.414214
| 1.991564
| 1.991564
| 0.781474
| 0.781474
| 0.408248
| 0.408248
| 0.204124
| 0.204124
| -0.04
| 11.245112
| 4.96
| 3.96
| 3.96
| 32.947623
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 13.213764
| 0
| 4.736863
| 0
| 0
| 0
| 0
| 13.847474
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 4.736863
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 9.23
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 13.847474
| 0
| 4.736863
| 4.833333
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.666667
| 0
| 1
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1.0428
| 22.167
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOCC
|
3,282
| 10.536064
| 10.536064
| 0.704282
| -0.768657
| 0.600262
| 167.208
| 154.104
| 167.094629
| 66
| 0
| 0.405526
| -0.429867
| 0.429867
| 0.405526
| 1.416667
| 2
| 2.416667
| 16.56492
| 9.852572
| 2.325362
| -2.304333
| 2.301819
| -2.371013
| 5.653397
| 0.033486
| 2.048449
| 2.614626
| 211.05865
| 9.027098
| 7.006731
| 7.006731
| 5.684269
| 4.146829
| 4.146829
| 3.120386
| 3.120386
| 2.220241
| 2.220241
| 1.591308
| 1.591308
| -1.17
| 491.627767
| 8.922336
| 3.484918
| 1.911243
| 72.26714
| 10.47053
| 0
| 5.601051
| 0
| 0
| 6.09324
| 0
| 4.794537
| 0
| 6.42335
| 12.341256
| 25.683286
| 0
| 0
| 9.5314
| 6.09324
| 0
| 0
| 5.733667
| 37.705159
| 0
| 0
| 0
| 12.343784
| 5.733667
| 4.794537
| 0
| 0
| 11.694291
| 4.736863
| 12.343784
| 32.104108
| 0
| 0
| 0
| 0
| 52.32
| 11.694291
| 4.794537
| 0
| 0
| 0
| 32.104108
| 0
| 0
| 0
| 5.920434
| 16.89388
| 4.930694
| 0
| 10.536064
| 0
| 4.223057
| 2.525694
| 0
| 9.201156
| 0
| 0
| 0.666667
| 12
| 2
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 1
| 0
| 1
| 1
| 1.4178
| 45.3174
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
C#CC1(CCCCC1)OC(=O)N
|
3,283
| 10.907209
| 10.907209
| 0.12764
| -0.91878
| 0.718002
| 296.41
| 272.218
| 296.17763
| 116
| 0
| 0.130336
| -0.507956
| 0.507956
| 0.130336
| 1.227273
| 2.045455
| 2.818182
| 16.286058
| 9.531586
| 2.605194
| -2.516282
| 2.636205
| -2.496125
| 5.402637
| -0.064646
| 2.790409
| 1.721705
| 658.161357
| 15.535169
| 13.17852
| 13.17852
| 10.483112
| 8.503345
| 8.503345
| 7.798061
| 7.798061
| 7.100474
| 7.100474
| 5.821907
| 5.821907
| -1.46
| 148,000.49097
| 14.152613
| 4.521896
| 1.664422
| 132.110792
| 10.213055
| 11.350563
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 18.910539
| 79.538285
| 5.41499
| 0
| 10.213055
| 0
| 0
| 0
| 17.250803
| 56.967624
| 0
| 29.326004
| 0
| 18.093296
| 0
| 0
| 5.749512
| 0
| 15.814106
| 6.420822
| 29.594587
| 56.072654
| 18.199101
| 0
| 0
| 0
| 40.46
| 5.601051
| 10.213055
| 0
| 5.41499
| 23.50323
| 38.52493
| 11.126903
| 0
| 12.132734
| 18.910539
| 6.42335
| 0
| 0
| 0
| 20.628043
| 1.69183
| 4.817586
| 5.87471
| 11.772469
| 2.215362
| 0
| 0.6
| 22
| 2
| 2
| 3
| 0
| 3
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 2
| 0
| 2
| 4
| 3.6126
| 86.5066
| 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
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
|
3,284
| 5.554592
| 5.554592
| 0.555581
| -2.25375
| 0.343474
| 384.487
| 362.311
| 383.987616
| 116
| 0
| 0.247642
| -0.321949
| 0.321949
| 0.247642
| 0.684211
| 0.947368
| 1.157895
| 32.947496
| 10.906054
| 2.233795
| -2.225664
| 2.673823
| -1.941034
| 8.757939
| 0.280237
| 2.294454
| 4.359572
| 279.341469
| 14.778175
| 11.695947
| 16.750788
| 8.949747
| 6.021071
| 14.478739
| 2.941576
| 15.927043
| 1.57049
| 13.565848
| 1.008732
| 13.7111
| 1.84
| 8,858.886044
| 20.84
| 11.413012
| 9.456847
| 134.442874
| 18.094989
| 0
| 0
| 11.387075
| 0
| 0
| 0
| 0
| 0
| 0
| 22.76345
| 51.308661
| 0
| 31.512413
| 18.094989
| 57.764237
| 0
| 0
| 0
| 27.694949
| 31.512413
| 0
| 0
| 0
| 0
| 0
| 0
| 34.150525
| 31.512413
| 41.708701
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 36.92
| 11.387075
| 0
| 0
| 0
| 31.512413
| 0
| 22.76345
| 0
| 27.694949
| 0
| 41.708701
| 22.21837
| 13.855792
| 0
| 0.661265
| -4.5075
| 0
| 0
| 0
| 9.883183
| 0
| 1
| 19
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 10
| 12
| 0
| 0
| 0
| 0
| 5.0053
| 95.123
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
|
3,285
| 7.24357
| 7.24357
| 0.293611
| 0.293611
| 0.392764
| 166.249
| 156.169
| 166.056469
| 58
| 0
| 0.091262
| -0.293588
| 0.293588
| 0.091262
| 1.727273
| 2.454545
| 3
| 32.116939
| 10.193008
| 1.960802
| -1.980615
| 2.042544
| -1.926596
| 7.969883
| 1.033739
| 2.045583
| 3.005889
| 270.549498
| 8.267585
| 6.333585
| 7.228012
| 5.236382
| 3.465431
| 3.912645
| 2.238014
| 2.685228
| 1.452241
| 1.71044
| 0.818829
| 0.957914
| -0.83
| 333.429987
| 8.268328
| 3.528921
| 2.048502
| 71.586295
| 0
| 0
| 0
| 0
| 0
| 0
| 10.393262
| 0
| 0
| 12.628789
| 6.923737
| 18.553556
| 17.454223
| 5.043717
| 0
| 17.672506
| 5.409284
| 4.983979
| 0
| 13.344559
| 0
| 29.586957
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 10.027696
| 6.420822
| 5.409284
| 18.181117
| 18.329578
| 0
| 0
| 0
| 36.74
| 0
| 0
| 0
| 0
| 5.043717
| 17.678201
| 0
| 12.263211
| 12.990104
| 17.612768
| 5.409284
| 0
| 3.929264
| 4.10966
| 7.537181
| 1.834707
| 0
| 3.670463
| 2.604985
| 2.035962
| 0
| 0.25
| 11
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 1.89917
| 49.4297
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1=NC=CC(=C1)C(=N)S
|
3,286
| 11.846204
| 11.846204
| 0.120059
| -0.914495
| 0.689207
| 312.453
| 284.229
| 312.20893
| 124
| 0
| 0.155197
| -0.377034
| 0.377034
| 0.155197
| 1.130435
| 1.869565
| 2.608696
| 16.285948
| 9.462469
| 2.630375
| -2.581366
| 2.668191
| -2.539456
| 5.912404
| -0.119005
| 2.804227
| 1.70241
| 626.243053
| 16.457819
| 14.399067
| 14.399067
| 10.839101
| 9.280285
| 9.280285
| 8.9683
| 8.9683
| 8.352348
| 8.352348
| 6.812482
| 6.812482
| -1.07
| 203,205.522346
| 15.457261
| 4.728617
| 1.835106
| 139.280147
| 5.106527
| 5.601051
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.42335
| 25.341013
| 74.19048
| 11.835812
| 0
| 9.901065
| 5.783245
| 0
| 0
| 28.583699
| 70.815098
| 0
| 11.649125
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 16.490823
| 4.794537
| 40.927483
| 65.214047
| 11.649125
| 0
| 0
| 0
| 37.3
| 5.601051
| 9.901065
| 0
| 10.829981
| 29.957785
| 38.52493
| 11.993926
| 0
| 6.07602
| 19.767909
| 6.42335
| 0
| 0
| 11.846204
| 10.983933
| 0.575131
| 4.925118
| 0
| 15.622071
| 4.630876
| 0
| 0.761905
| 23
| 1
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 3
| 0
| 3
| 4
| 3.8826
| 90.4928
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C
|
3,287
| 12.034676
| 12.034676
| 0.546336
| -2.419051
| 0.588579
| 242.346
| 223.194
| 242.056408
| 80
| 0
| 0.312675
| -0.313883
| 0.313883
| 0.312675
| 1.076923
| 1.538462
| 1.846154
| 33.098147
| 10.585344
| 2.223896
| -2.144913
| 2.694121
| -1.854886
| 8.887477
| 0.357331
| 2.123846
| 3.920874
| 152.223016
| 10.156854
| 8.615741
| 11.143161
| 6.181981
| 4.717642
| 9.523827
| 2.531435
| 10.143858
| 1.194264
| 9.105425
| 0.676098
| 7.781118
| 0.89
| 615.915452
| 13.89
| 8.219156
| 6.894762
| 89.527051
| 4.523747
| 0
| 0
| 0
| 0
| 5.772558
| 4.565048
| 0
| 0
| 0
| 36.610924
| 19.76538
| 11.505707
| 6.606882
| 9.088795
| 28.536007
| 0
| 0
| 0
| 33.612855
| 18.112589
| 0
| 0
| 0
| 0
| 0
| 0
| 28.536007
| 18.112589
| 9.088795
| 0
| 33.612855
| 0
| 0
| 0
| 0
| 26.3
| 5.772558
| 4.565048
| 0
| 0
| 6.606882
| 24.34735
| 22.76345
| 0
| 6.923737
| 13.847474
| 4.523747
| 17.349769
| 2.969352
| 0
| 0
| 0
| -0.56986
| 0
| 2.100032
| 6.622931
| 0
| 1
| 13
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 8
| 0
| 0
| 0
| 0
| 4.4174
| 64.7305
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCSP(=O)(OCC)SCCC
|
3,288
| 2.520809
| 2.520809
| 0.527048
| 0.527048
| 0.765195
| 312.482
| 288.29
| 312.16602
| 116
| 0
| 0.05529
| -0.338065
| 0.338065
| 0.05529
| 0.909091
| 1.409091
| 1.909091
| 32.166581
| 10.147724
| 2.246694
| -2.369906
| 2.473323
| -2.408912
| 7.993761
| 0.235711
| 2.554878
| 1.958548
| 591.337239
| 15.526733
| 13.620148
| 14.436645
| 10.740713
| 8.116857
| 8.933353
| 5.718349
| 6.802126
| 4.414525
| 5.544794
| 3.204493
| 4.300242
| -1.45
| 139,802.901473
| 15.445866
| 6.758275
| 2.878742
| 137.680038
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 49.874828
| 44.278718
| 22.377564
| 11.374773
| 0
| 23.136657
| 0
| 4.89991
| 0
| 36.604019
| 24.534179
| 48.530937
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.761885
| 30.57602
| 0
| 0
| 20.771212
| 58.321903
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 19.634269
| 21.16574
| 0
| 11.761885
| 79.101968
| 0
| 0
| 1.877971
| 7.720201
| 0
| 2.676308
| 0
| 18.011989
| 0
| 10.046864
| 0
| 0.368421
| 22
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 3
| 5
| 0
| 0
| 0
| 3
| 5.0196
| 96.396
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31
|
3,289
| 11.005556
| 11.005556
| 0.125
| -0.433449
| 0.538722
| 141.17
| 130.082
| 141.078979
| 56
| 0
| 0.232495
| -0.295941
| 0.295941
| 0.232495
| 1.6
| 2.2
| 2.4
| 16.174237
| 9.860395
| 2.400461
| -2.144421
| 2.291825
| -2.27669
| 6.050406
| -0.127696
| 2.090308
| 2.800002
| 188.045128
| 7.776021
| 6.23071
| 6.23071
| 4.582334
| 3.426015
| 3.426015
| 2.968291
| 2.968291
| 2.132179
| 2.132179
| 1.041912
| 1.041912
| -0.86
| 173.495556
| 7.249409
| 2.075497
| 0.916249
| 59.795979
| 0
| 0
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 0
| 13.847474
| 6.420822
| 6.420822
| 5.41499
| 9.589074
| 11.814359
| 0
| 5.316789
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 11.814359
| 9.589074
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 46.17
| 5.41499
| 9.589074
| 0
| 11.814359
| 6.420822
| 6.420822
| 0
| 0
| 13.847474
| 5.316789
| 0
| 0
| 0
| 21.701597
| 2.280417
| -0.433449
| -0.26912
| 0
| 1.076296
| 3.727593
| 0
| 0.714286
| 10
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 1
| 1
| 1
| 0.4492
| 36.1647
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1(CC(=O)NC1=O)C
|
3,290
| 11.790004
| 11.790004
| 0.1725
| -0.515139
| 0.738013
| 204.229
| 192.133
| 204.089878
| 78
| 0
| 0.324568
| -0.321722
| 0.324568
| 0.321722
| 1.266667
| 1.933333
| 2.466667
| 16.194318
| 10.08028
| 2.369736
| -2.090259
| 2.20401
| -2.298651
| 6.040696
| -0.126942
| 2.551194
| 2.271026
| 388.834212
| 10.836499
| 8.434919
| 8.434919
| 7.236382
| 4.905505
| 4.905505
| 3.375683
| 3.375683
| 2.475079
| 2.475079
| 1.689894
| 1.689894
| -1.84
| 3,785.972099
| 9.705022
| 3.726327
| 1.582908
| 87.883023
| 5.316789
| 6.041841
| 0
| 0
| 5.90718
| 6.031115
| 9.694447
| 4.794537
| 0
| 0
| 30.331835
| 12.487189
| 6.544756
| 0
| 9.589074
| 11.938294
| 0
| 10.216698
| 0
| 12.965578
| 6.544756
| 35.895287
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 23.38296
| 4.794537
| 0
| 18.52903
| 30.331835
| 0
| 0
| 0
| 49.41
| 6.041841
| 9.589074
| 0
| 11.938294
| 6.544756
| 5.563451
| 4.89991
| 6.923737
| 30.331835
| 5.316789
| 0
| 0
| 0
| 24.403368
| 2.65838
| 0.825741
| -0.1725
| 8.425038
| 0
| 2.193307
| 0
| 0.272727
| 15
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 4
| 2
| 0
| 1
| 1
| 2
| 1.2994
| 55.1017
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCN1C(=O)C(NC1=O)C2=CC=CC=C2
|
3,291
| 5.517238
| 5.517238
| 0.031958
| 0.031958
| 0.815319
| 217.312
| 198.16
| 217.146664
| 86
| 0
| 0.119531
| -0.493865
| 0.493865
| 0.119531
| 1.3125
| 2.0625
| 2.75
| 16.476059
| 9.911535
| 2.218405
| -2.311305
| 2.350583
| -2.309077
| 5.804224
| 0.339928
| 2.178278
| 2.41527
| 432.361524
| 11.759149
| 10.424756
| 10.424756
| 7.515969
| 5.76529
| 5.76529
| 4.814441
| 4.814441
| 2.761066
| 2.761066
| 2.21726
| 2.21726
| -1.44
| 3,672.577082
| 11.057618
| 3.853793
| 2.057732
| 97.318913
| 10.053652
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.07602
| 51.467155
| 11.250838
| 12.145807
| 4.736863
| 11.260491
| 0
| 0
| 0
| 33.233874
| 11.923671
| 29.838573
| 0
| 5.749512
| 10.053652
| 5.687386
| 5.749512
| 0
| 12.145807
| 0
| 0
| 33.2584
| 24.275121
| 0
| 5.573105
| 0
| 21.26
| 0
| 0
| 0
| 5.538925
| 6.606882
| 5.749512
| 16.823942
| 0
| 12.990104
| 44.296754
| 4.736863
| 5.517238
| 0
| 0
| 3.504008
| 3.767172
| 0.940283
| 6.217755
| 2.255019
| 9.215192
| 0
| 0.428571
| 16
| 1
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 2
| 2
| 0
| 0
| 0
| 2
| 3.6927
| 68.9637
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
|
3,292
| 11.276474
| 11.276474
| 0.089479
| -0.089479
| 0.647133
| 241.246
| 230.158
| 241.073893
| 90
| 0
| 0.182012
| -0.493743
| 0.493743
| 0.182012
| 1.222222
| 2.111111
| 2.944444
| 16.476635
| 10.190063
| 2.090908
| -2.069474
| 2.257336
| -1.991228
| 5.770903
| 0.339909
| 2.36476
| 2.260763
| 732.665005
| 12.535169
| 9.843167
| 9.843167
| 8.758351
| 5.73556
| 5.73556
| 3.90594
| 3.90594
| 2.634368
| 2.634368
| 1.841822
| 1.841822
| -2.36
| 18,303.242725
| 10.77263
| 4.14318
| 1.816154
| 103.178603
| 9.154014
| 16.960141
| 16.772058
| 0
| 0
| 0
| 4.794537
| 4.983979
| 0
| 0
| 0
| 31.189205
| 12.132734
| 6.606882
| 9.154014
| 11.099721
| 0
| 4.983979
| 0
| 6.923737
| 6.606882
| 46.62153
| 0
| 17.203687
| 10.165653
| 0
| 5.749512
| 0
| 11.59086
| 0
| 0
| 6.923737
| 45.609891
| 0
| 22.553896
| 0
| 52.33
| 0
| 4.794537
| 0
| 5.42879
| 23.644078
| 11.266213
| 12.132734
| 12.132734
| 19.056471
| 4.983979
| 9.154014
| 11.071726
| 0
| 15.708313
| 0
| 1.933588
| 1.219284
| 10.052295
| 0
| 2.514795
| 0
| 0.142857
| 18
| 0
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 0
| 4
| 2
| 0
| 0
| 0
| 3
| 2.6915
| 68.07
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2
|
3,293
| 11.107593
| 11.107593
| 0.073011
| -3.723219
| 0.900283
| 258.324
| 248.244
| 258.013284
| 86
| 0
| 0.264906
| -0.493834
| 0.493834
| 0.264906
| 1.5
| 2.25
| 2.875
| 32.247982
| 10.303172
| 2.140438
| -2.001288
| 2.275493
| -2.108026
| 7.908624
| 0.340545
| 2.600911
| 2.541725
| 618.715848
| 11.759149
| 8.504963
| 10.137956
| 7.50335
| 4.566562
| 6.929378
| 3.087326
| 5.85311
| 1.894678
| 4.232487
| 1.26195
| 2.946944
| -1.18
| 4,725.855771
| 11.309706
| 4.003138
| 2.156428
| 96.917175
| 4.736863
| 5.749512
| 0
| 4.339656
| 10.023291
| 0
| 0
| 18.540749
| 0
| 11.336786
| 0
| 25.122838
| 0
| 16.823503
| 13.15466
| 31.576698
| 0
| 4.983979
| 5.138974
| 11.263393
| 6.606882
| 18.199101
| 0
| 5.749512
| 9.875837
| 0
| 5.749512
| 11.336786
| 20.008657
| 10.023291
| 0
| 6.923737
| 22.538757
| 0
| 10.216621
| 0
| 82.28
| 10.023291
| 8.417797
| 0
| 4.339656
| 17.873095
| 16.036706
| 0
| 18.199101
| 6.923737
| 4.983979
| 9.875837
| 28.194539
| 1.040163
| 3.935219
| 5.006232
| 0.608776
| 0.694092
| 5.217417
| 0
| 2.443448
| -3.723219
| 0.222222
| 16
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 1
| 7
| 3
| 0
| 0
| 0
| 2
| 1.3424
| 62.1622
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N
|
3,294
| 12.419134
| 12.419134
| 0.065379
| -0.700973
| 0.658356
| 325.361
| 302.177
| 325.152537
| 128
| 0
| 0.35456
| -0.46875
| 0.46875
| 0.35456
| 1.130435
| 1.73913
| 2.217391
| 16.554478
| 10.046849
| 2.29662
| -2.195735
| 2.237445
| -2.24908
| 5.999668
| -0.139308
| 2.733478
| 3.346604
| 608.822027
| 17.784093
| 14.363703
| 14.363703
| 10.601573
| 7.290006
| 7.290006
| 5.953825
| 5.953825
| 2.922403
| 2.922403
| 2.052971
| 2.052971
| -2.31
| 67,544.244654
| 18.738333
| 7.302483
| 4.837359
| 134.845071
| 19.194567
| 11.294979
| 0
| 0
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 0
| 0
| 34.618686
| 11.257379
| 25.700953
| 28.5942
| 17.907916
| 0
| 4.983979
| 0
| 46.640558
| 13.71668
| 22.514759
| 0
| 0
| 0
| 0
| 0
| 0
| 42.209625
| 25.425948
| 6.923737
| 59.798782
| 0
| 0
| 0
| 0
| 94.69
| 23.508967
| 14.383612
| 0
| 29.848535
| 5.693928
| 0
| 7.109798
| 34.618686
| 0
| 9.720841
| 9.473726
| 14.945432
| 0
| 38.923832
| 0
| 0.180734
| -1.815398
| 0
| -0.232576
| 8.679492
| 1.23515
| 0.5625
| 23
| 1
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 1
| 7
| 5
| 0
| 0
| 0
| 1
| 2.17062
| 82.3747
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 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
|
CCOC(=O)C1=C(C(=C(N1)C)C(=O)OC(C)(C)C)CC(=O)OC
|
3,295
| 10.577963
| 10.577963
| 0.332176
| -0.575664
| 0.431633
| 149.215
| 138.127
| 149.05105
| 54
| 0
| 0.323248
| -0.464805
| 0.464805
| 0.323248
| 1.888889
| 2.444444
| 2.777778
| 32.116867
| 10.366799
| 2.10153
| -2.049154
| 1.866122
| -2.332688
| 7.798503
| -0.143542
| 1.869891
| 3.458823
| 96.958785
| 7.276021
| 5.332624
| 6.227051
| 4.218744
| 2.750515
| 3.38297
| 1.541116
| 1.906264
| 0.786042
| 1.179435
| 0.323833
| 0.472904
| -0.22
| 86.014981
| 8.78
| 4.639273
| 3.371679
| 59.969044
| 10.47053
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 12.628789
| 0
| 0
| 6.923737
| 5.752854
| 6.606882
| 9.5314
| 18.598094
| 0
| 0
| 5.733667
| 12.965578
| 12.359736
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 12.628789
| 24.370882
| 9.5314
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 52.32
| 6.041841
| 4.794537
| 0
| 5.969305
| 12.359736
| 0
| 0
| 6.923737
| 0
| 17.365652
| 5.733667
| 4.581713
| 3.821826
| 10.577963
| 0
| 5.25162
| -0.049769
| -0.575664
| 0
| 2.114532
| 0
| 0.8
| 9
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 4
| 3
| 0
| 0
| 0
| 0
| -0.1934
| 38.4614
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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
|
CCOC(=O)C(CS)N
|
3,296
| 11.132408
| 11.132408
| 0.09273
| -0.09273
| 0.207118
| 330.512
| 296.24
| 330.25588
| 134
| 0
| 0.305279
| -0.465969
| 0.465969
| 0.305279
| 0.708333
| 1.166667
| 1.625
| 16.531807
| 10.184401
| 1.979121
| -1.983152
| 2.003065
| -2.021963
| 5.686994
| -0.142691
| 2.576413
| 3.481558
| 425.250869
| 17.719486
| 15.45396
| 15.45396
| 11.80806
| 9.21384
| 9.21384
| 5.40533
| 5.40533
| 3.214715
| 3.214715
| 1.965995
| 1.965995
| -1.83
| 171,751.40399
| 22.17
| 19.217237
| 18.219579
| 148.230088
| 4.736863
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 67.683938
| 51.869489
| 6.420822
| 6.606882
| 9.5314
| 5.969305
| 0
| 0
| 0
| 65.214047
| 6.606882
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 0
| 12.576187
| 9.5314
| 0
| 65.214047
| 60.760201
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 13.027704
| 44.945751
| 0
| 0
| 6.923737
| 67.683938
| 4.736863
| 4.883039
| 0
| 11.132408
| 0
| 0
| -0.09273
| 0
| 29.284357
| 4.459592
| 0
| 0.5
| 24
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 14
| 0
| 0
| 0
| 0
| 6.4712
| 104.943
| 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
| 10
| 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
| 1
| 0
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC
|
3,297
| 14.33942
| 14.33942
| 0.103116
| -1.429878
| 0.674792
| 360.772
| 346.66
| 360.067698
| 128
| 0
| 0.340236
| -0.464003
| 0.464003
| 0.340236
| 1.28
| 2.04
| 2.76
| 35.495692
| 9.998746
| 2.326085
| -2.107562
| 2.279372
| -2.342073
| 6.317918
| -0.146341
| 2.718339
| 2.223948
| 882.374941
| 17.974327
| 13.253796
| 14.009725
| 12.007239
| 7.610659
| 7.988623
| 5.291294
| 5.72773
| 3.639986
| 3.875083
| 2.528568
| 2.700671
| -2.73
| 467,815.347824
| 17.104707
| 7.025287
| 3.389818
| 148.022895
| 10.053652
| 5.817221
| 0
| 6.041841
| 5.90718
| 5.969305
| 9.786942
| 9.184952
| 0
| 0
| 23.733674
| 37.255573
| 16.149536
| 18.005953
| 18.716352
| 34.876496
| 0
| 0
| 4.992405
| 12.965578
| 11.923671
| 64.431327
| 0
| 0
| 5.316789
| 10.077801
| 0
| 11.60094
| 30.236893
| 14.325937
| 5.817221
| 18.05064
| 47.456974
| 5.022633
| 0
| 0
| 67.76
| 23.735547
| 13.979489
| 0
| 17.882018
| 16.273471
| 0
| 12.132734
| 37.255573
| 0
| 10.309193
| 16.337803
| 19.257088
| 6.054465
| 28.745479
| 3.017791
| 1.143304
| -1.967373
| 9.296408
| 0
| 1.730615
| 0
| 0.166667
| 25
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 7
| 3
| 0
| 0
| 0
| 3
| 3.2003
| 92.5417
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
|
3,298
| 11.957565
| 11.957565
| 0.013162
| -0.343803
| 0.845305
| 290.363
| 268.187
| 290.163043
| 114
| 0
| 0.33761
| -0.462391
| 0.462391
| 0.33761
| 1.142857
| 1.809524
| 2.428571
| 16.532141
| 10.129152
| 2.136905
| -2.250865
| 2.117834
| -2.363478
| 5.935159
| -0.117059
| 2.48855
| 1.842061
| 478.800385
| 15.07914
| 12.431107
| 12.431107
| 10.185872
| 7.481758
| 7.481758
| 5.182805
| 5.182805
| 3.495688
| 3.495688
| 2.425193
| 2.425193
| -1.88
| 61,994.768024
| 15.507733
| 7.784296
| 4.861934
| 124.821278
| 10.053652
| 0
| 0
| 5.90718
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 6.420822
| 57.120362
| 5.687386
| 18.71509
| 14.325937
| 17.563871
| 0
| 4.89991
| 0
| 26.186202
| 31.55794
| 29.82892
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 43.017546
| 9.5314
| 0
| 36.544191
| 24.265468
| 0
| 0
| 0
| 58.64
| 0
| 9.589074
| 0
| 11.876485
| 24.402476
| 13.089513
| 19.262465
| 31.189205
| 0
| 10.216698
| 4.736863
| 4.916446
| 0
| 25.654629
| 2.854637
| 1.190683
| -0.356965
| 6.767576
| 3.593725
| 4.545936
| 0
| 0.5
| 21
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 1
| 5
| 5
| 0
| 1
| 1
| 2
| 2.2877
| 81.3192
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2CCCCC2
|
3,299
| 4.902778
| 4.902778
| 0.597222
| 0.597222
| 0.403496
| 60.1
| 52.036
| 60.068748
| 26
| 0
| 0.004613
| -0.329216
| 0.329216
| 0.004613
| 1
| 1.25
| 1.25
| 14.627759
| 10.708359
| 1.540742
| -1.715709
| 1.240214
| -2.114954
| 4.255808
| 0.976215
| 1.370951
| 1.974745
| 6
| 3.414214
| 2.568914
| 2.568914
| 1.914214
| 1.316497
| 1.316497
| 0.57735
| 0.57735
| 0.166667
| 0.166667
| 0
| 0
| -0.08
| 6.854753
| 3.92
| 2.92
| 1.92
| 25.783975
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 13.089513
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.04
| 0
| 0
| 0
| 0
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 0
| 9.805556
| 0
| 0
| 0
| 1.194444
| 0
| 1
| 4
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| -1.0962
| 18.1088
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CN)N
|
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