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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,700
| 12.514981
| 12.514981
| 0.019504
| -4.001737
| 0.870525
| 365.842
| 349.714
| 365.06009
| 126
| 0
| 0.269346
| -0.281911
| 0.281911
| 0.269346
| 1.291667
| 2
| 2.708333
| 35.495694
| 10.127572
| 2.272679
| -2.251103
| 2.300092
| -2.452983
| 7.888846
| 0.094573
| 2.823522
| 1.888549
| 914.533697
| 17.482763
| 12.86143
| 14.433856
| 11.269876
| 7.276215
| 9.200499
| 5.682998
| 7.620043
| 3.929166
| 5.321623
| 2.772443
| 3.843683
| -2.09
| 246,290.141501
| 16.756808
| 6.08427
| 3.101716
| 144.787721
| 0
| 4.895483
| 0
| 10.023291
| 5.90718
| 0
| 15.229241
| 13.556771
| 0
| 0
| 29.800041
| 43.173479
| 5.563451
| 16.75186
| 13.212334
| 33.218797
| 0
| 5.425791
| 5.138974
| 24.281883
| 5.008913
| 58.614106
| 0
| 0
| 15.573678
| 5.687386
| 0
| 11.60094
| 20.366818
| 16.444113
| 0
| 22.845177
| 47.360053
| 5.022633
| 0
| 0
| 92.5
| 15.930471
| 13.212334
| 0
| 21.523409
| 0
| 17.671659
| 18.199101
| 5.008913
| 31.189205
| 5.425791
| 16.739914
| 23.079966
| 5.844663
| 12.243395
| 6.882309
| 5.056233
| -0.430445
| 11.869849
| 0.818949
| 1.99793
| -4.001737
| 0.1875
| 24
| 3
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 8
| 3
| 0
| 0
| 0
| 3
| 2.0834
| 92.3784
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
|
3,701
| 6.142037
| 6.142037
| 0.392052
| 0.392052
| 0.838832
| 292.209
| 277.089
| 291.058155
| 98
| 0
| 0.059477
| -0.312948
| 0.312948
| 0.059477
| 1
| 1.736842
| 2.421053
| 35.498261
| 9.929449
| 2.302205
| -2.130206
| 2.440804
| -2.12641
| 6.415213
| 0.564451
| 2.807164
| 2.047586
| 609.44797
| 13.405413
| 10.659188
| 12.171046
| 9.202709
| 6.414546
| 7.170475
| 4.932012
| 5.746413
| 3.912734
| 4.651764
| 2.953333
| 3.259864
| -1.02
| 36,150.664395
| 12.985961
| 5.162909
| 2.268911
| 123.098829
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 53.533715
| 42.291582
| 11.959747
| 10.045267
| 0
| 23.20188
| 0
| 5.316789
| 0
| 18.380568
| 7.047672
| 69.200191
| 0
| 0
| 5.316789
| 0
| 0
| 23.20188
| 7.047672
| 0
| 0
| 35.070923
| 42.464569
| 10.045267
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 22.005014
| 6.420822
| 16.690354
| 0
| 19.180406
| 35.648624
| 23.20188
| 0
| 12.141256
| 0
| 4.628844
| 4.014733
| 0.392052
| 14.969469
| 1.063302
| 0
| 2.012566
| 0.25
| 19
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 3
| 4.7895
| 81.1647
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
|
3,702
| 5.883333
| 5.883333
| 0.174971
| 0.174971
| 0.857229
| 231.295
| 214.159
| 231.125929
| 90
| 0
| 0.12304
| -0.490514
| 0.490514
| 0.12304
| 1.411765
| 2.411765
| 3.294118
| 16.534315
| 10.098842
| 2.158151
| -2.236957
| 2.283486
| -2.412164
| 5.631423
| 0.00004
| 2.860897
| 1.635032
| 422.230428
| 11.501789
| 9.816132
| 9.816132
| 8.432653
| 6.168607
| 6.168607
| 4.43835
| 4.43835
| 3.217789
| 3.217789
| 2.305683
| 2.305683
| -1.32
| 18,893.36537
| 10.810198
| 4.899309
| 2.351767
| 101.426627
| 14.790515
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.284774
| 18.05064
| 18.652964
| 6.606882
| 9.473726
| 6.07602
| 0
| 5.316789
| 0
| 12.524788
| 26.303277
| 35.402024
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 32.407243
| 11.157685
| 0
| 11.126903
| 24.275121
| 0
| 6.07602
| 0
| 30.49
| 0
| 0
| 0
| 6.103966
| 6.606882
| 31.866728
| 11.126903
| 0
| 12.132734
| 23.535196
| 9.473726
| 11.499249
| 0
| 0
| 3.306077
| 2.584682
| 1.00155
| 6.218502
| 5.486805
| 3.23647
| 0
| 0.428571
| 17
| 1
| 3
| 1
| 1
| 2
| 1
| 0
| 1
| 3
| 1
| 3
| 3
| 0
| 1
| 1
| 3
| 1.6231
| 67.2847
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1COC(CN1)COC2=CC=CC3=C2CC=C3
|
3,703
| 12.657347
| 12.657347
| 0.037228
| -4.518272
| 0.4611
| 422.396
| 412.316
| 421.987857
| 144
| 0
| 0.294038
| -0.504967
| 0.504967
| 0.294038
| 0.892857
| 1.5
| 2.142857
| 32.241217
| 10.063964
| 2.308232
| -1.997772
| 2.36203
| -2.118393
| 7.856853
| 0.106479
| 3.101275
| 1.848792
| 1,432.795124
| 20.430357
| 13.610694
| 15.243687
| 12.964364
| 7.541076
| 10.421202
| 5.974619
| 8.817694
| 4.235123
| 5.934429
| 2.911816
| 3.925398
| -3.06
| 1,756,813.444087
| 18.310152
| 5.717745
| 2.787489
| 157.211726
| 10.090506
| 11.405613
| 5.749512
| 5.783245
| 20.236254
| 0
| 13.900037
| 4.992405
| 16.835594
| 0
| 0
| 36.398202
| 10.902925
| 21.041805
| 35.842158
| 48.321495
| 0
| 4.983979
| 4.992405
| 9.790967
| 0
| 47.655582
| 0
| 5.749512
| 0
| 5.687386
| 5.749512
| 0
| 47.52653
| 20.236254
| 0
| 16.051917
| 51.181574
| 0
| 10.902925
| 0
| 174.19
| 41.559977
| 26.736659
| 0
| 33.559376
| 0
| 24.265468
| 12.132734
| 0
| 0
| 9.976383
| 9.1055
| 63.366218
| 0
| 18.571263
| 10.4813
| 0.025514
| -1.159473
| 6.730213
| 0
| 0
| -9.015035
| 0
| 28
| 4
| 10
| 0
| 1
| 1
| 2
| 1
| 3
| 7
| 4
| 12
| 3
| 0
| 0
| 0
| 4
| 1.684
| 96.5622
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O
|
3,704
| 13.809626
| 13.809626
| 0.071249
| -0.833278
| 0.262823
| 613.803
| 566.427
| 613.362805
| 240
| 0
| 0.23859
| -0.391769
| 0.391769
| 0.23859
| 1
| 1.733333
| 2.466667
| 16.271516
| 9.912729
| 2.369304
| -2.420381
| 2.317458
| -2.614891
| 5.825752
| -0.132101
| 3.317934
| 1.28522
| 1,413.70199
| 31.976116
| 26.601724
| 26.601724
| 21.552665
| 16.010616
| 16.010616
| 13.57909
| 13.57909
| 8.704483
| 8.704483
| 6.56498
| 6.56498
| -3.63
| 9,690,025,118.395958
| 32.754084
| 14.643086
| 8.976638
| 266.218381
| 20.846632
| 6.041841
| 0
| 11.814359
| 0
| 0
| 24.372872
| 0
| 0
| 0
| 60.663671
| 61.933028
| 62.995122
| 18.249774
| 19.802129
| 11.814359
| 0
| 25.417375
| 5.917906
| 76.408973
| 26.179026
| 101.377531
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 86.778937
| 28.975474
| 5.917906
| 55.48768
| 79.123725
| 0
| 0
| 0
| 118.03
| 35.748446
| 19.802129
| 0
| 24.779937
| 32.475912
| 28.798562
| 0
| 6.196844
| 93.698093
| 25.417375
| 0
| 0
| 0
| 35.887265
| 28.505208
| 3.676629
| -0.781383
| 20.626343
| 3.260344
| 8.742259
| 0
| 0.472222
| 45
| 4
| 9
| 1
| 1
| 2
| 2
| 1
| 3
| 7
| 4
| 9
| 11
| 0
| 1
| 1
| 5
| 2.8669
| 174.067
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
|
3,705
| 11.283148
| 11.283148
| 0.020978
| 0.020978
| 0.473905
| 277.283
| 266.195
| 277.085127
| 102
| 0
| 0.198597
| -0.494076
| 0.494076
| 0.198597
| 0.857143
| 1.47619
| 2.190476
| 16.266472
| 10.085862
| 2.200424
| -1.978888
| 2.433814
| -1.765042
| 6.067657
| 0.460007
| 3.023592
| 2.134871
| 981.692097
| 14.396977
| 10.921478
| 10.921478
| 10.292025
| 6.534488
| 6.534488
| 4.879668
| 4.879668
| 3.706222
| 3.706222
| 2.783686
| 2.783686
| -3.08
| 144,176.975969
| 11.722368
| 4.208824
| 1.573856
| 118.759113
| 15.074484
| 5.687386
| 5.879988
| 0
| 0
| 0
| 0
| 0
| 0
| 4.907065
| 36.398202
| 17.309616
| 21.80585
| 11.257379
| 5.106527
| 27.493236
| 0
| 9.967957
| 5.176882
| 0
| 0
| 53.438002
| 0
| 17.137368
| 0
| 5.687386
| 5.879988
| 0
| 15.074484
| 0
| 4.907065
| 0
| 53.707818
| 0
| 33.063229
| 0
| 81.24
| 0
| 10.013593
| 0
| 5.879988
| 16.944766
| 21.80585
| 0
| 0
| 48.530937
| 15.144839
| 0
| 0
| 0
| 17.372919
| 14.952064
| 3.023601
| 0.020978
| 14.96377
| 0
| 0
| 0
| 0
| 21
| 3
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 3
| 5
| 2
| 0
| 0
| 0
| 4
| 4.4197
| 82.7112
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O
|
3,706
| 12.549463
| 12.549463
| 0.020776
| -4.412775
| 0.617878
| 342.332
| 332.252
| 342.031042
| 120
| 0
| 0.294035
| -0.494074
| 0.494074
| 0.294035
| 1.083333
| 1.833333
| 2.541667
| 32.239784
| 10.018009
| 2.298337
| -2.006036
| 2.353419
| -2.105178
| 7.854343
| 0.106516
| 3.023104
| 1.983164
| 1,158.424536
| 17.060113
| 12.016086
| 12.832582
| 11.359192
| 6.91036
| 8.350424
| 5.337747
| 6.759284
| 3.880915
| 4.730567
| 2.788347
| 3.295139
| -2.97
| 380,043.426492
| 14.611461
| 4.761693
| 2.042825
| 135.58309
| 10.090506
| 5.711685
| 5.879988
| 5.783245
| 10.118127
| 0
| 9.347287
| 4.992405
| 8.417797
| 0
| 12.132734
| 30.331835
| 16.466376
| 16.146321
| 22.871611
| 38.203368
| 0
| 4.983979
| 4.992405
| 4.895483
| 0
| 53.591472
| 0
| 5.879988
| 0
| 5.687386
| 5.879988
| 0
| 34.555983
| 10.118127
| 0
| 15.92144
| 52.352458
| 0
| 10.902925
| 0
| 119.82
| 10.118127
| 22.871611
| 0
| 33.220077
| 16.767538
| 0
| 18.199101
| 24.265468
| 0
| 9.976383
| 0
| 31.896777
| 0
| 19.144092
| 10.46486
| 1.439688
| -0.656062
| 10.540089
| 0
| 0
| -4.412775
| 0
| 24
| 3
| 7
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 3
| 8
| 2
| 0
| 0
| 0
| 4
| 2.4373
| 86.7476
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O
|
3,707
| 11.402751
| 11.402751
| 0.253095
| -4.015082
| 0.057173
| 754.007
| 704.615
| 753.302656
| 278
| 0
| 0.264352
| -0.343945
| 0.343945
| 0.264352
| 0.660377
| 1.245283
| 1.943396
| 32.241173
| 9.804329
| 2.449273
| -2.267853
| 2.506171
| -2.275484
| 7.855234
| -0.436191
| 3.452199
| 1.260751
| 2,419.30935
| 38.020086
| 30.864853
| 32.497847
| 25.09412
| 18.189466
| 21.407797
| 14.969321
| 18.113475
| 10.549628
| 12.158793
| 8.047521
| 9.185373
| -4.35
| 340,342,614,660.70624
| 38.376839
| 15.180305
| 8.258995
| 313.59782
| 4.89991
| 6.544756
| 5.711685
| 5.687386
| 20.236254
| 0
| 9.1055
| 0
| 21.41112
| 0
| 104.891246
| 73.040818
| 41.404466
| 22.306922
| 30.51662
| 58.867608
| 0
| 0
| 0
| 64.208216
| 29.49513
| 132.152488
| 0
| 0
| 4.89991
| 11.374773
| 0
| 0
| 60.823525
| 31.066235
| 0
| 64.505138
| 121.025585
| 0
| 21.544897
| 0
| 114.99
| 20.236254
| 25.941094
| 0
| 22.335688
| 38.772799
| 33.555945
| 21.899351
| 0
| 48.579202
| 103.919728
| 0
| 66.424009
| 0
| 2.282215
| 4.672889
| 6.374539
| -0.508355
| 25.333971
| 16.311981
| 10.13306
| -8.024308
| 0.325581
| 53
| 2
| 8
| 0
| 2
| 2
| 4
| 0
| 4
| 5
| 2
| 10
| 14
| 0
| 0
| 0
| 6
| 9.0555
| 217.8906
| 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
| 8
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 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
| 2
| 0
|
CC1(C2=C(C3=CC=CC=C3C=C2)[N+](=C1C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)CCCCS(=O)(=O)O)C
|
3,708
| 11.617957
| 11.617957
| 0.071161
| -0.836658
| 0.557149
| 380.444
| 356.252
| 380.173607
| 146
| 0
| 0.302972
| -0.493559
| 0.493559
| 0.302972
| 1.142857
| 1.892857
| 2.571429
| 16.477065
| 10.076001
| 2.165487
| -2.094585
| 2.303842
| -2.141274
| 5.908892
| -0.136812
| 2.90774
| 1.936929
| 992.689442
| 20.095647
| 15.850858
| 15.850858
| 13.452397
| 9.239702
| 9.239702
| 6.803506
| 6.803506
| 4.763773
| 4.763773
| 3.401039
| 3.401039
| -3.28
| 2,069,240.775403
| 19.480717
| 8.605735
| 4.515579
| 163.079545
| 20.144157
| 5.749512
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 30.331835
| 42.670563
| 29.562431
| 13.027704
| 19.432465
| 22.77941
| 0
| 4.5671
| 5.733667
| 32.730958
| 6.606882
| 65.351768
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 28.156994
| 22.554652
| 6.923737
| 29.662474
| 48.530937
| 0
| 10.902925
| 0
| 94.55
| 5.969305
| 9.589074
| 0
| 18.748823
| 25.321972
| 22.160304
| 5.563451
| 0
| 43.32194
| 16.699834
| 15.577058
| 7.880853
| 0
| 22.23893
| 9.657937
| 9.552373
| -0.563407
| 15.880238
| 0.670517
| 3.015893
| 0
| 0.272727
| 28
| 3
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 6
| 9
| 0
| 0
| 0
| 3
| 3.26942
| 107.4822
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N
|
3,709
| 11.629854
| 11.629854
| 0.130737
| -4.021323
| 0.366477
| 416.414
| 391.214
| 416.150109
| 154
| 0
| 0.325193
| -0.493558
| 0.493558
| 0.325193
| 1.172414
| 1.896552
| 2.551724
| 31.19089
| 10.076144
| 2.170498
| -2.097791
| 2.348468
| -2.141272
| 7.512488
| -0.116897
| 2.902335
| 1.906885
| 1,055.868744
| 21.018297
| 16.245286
| 17.139713
| 13.743002
| 9.35722
| 11.154823
| 7.048058
| 8.82464
| 4.822532
| 5.721334
| 3.448165
| 3.989207
| -2.6
| 2,637,038.198775
| 21.11712
| 8.822927
| 5.475255
| 168.810255
| 24.824453
| 5.749512
| 0
| 5.90718
| 0
| 7.595762
| 9.359585
| 0
| 0
| 0
| 30.331835
| 42.670563
| 23.141609
| 19.189614
| 23.883272
| 24.405867
| 0
| 4.5671
| 5.733667
| 26.310137
| 12.768792
| 65.351768
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 7.595762
| 33.029895
| 22.325163
| 6.923737
| 23.241653
| 48.530937
| 0
| 10.902925
| 0
| 114.78
| 13.502942
| 9.359585
| 0
| 25.610435
| 12.294268
| 27.723756
| 0
| 0
| 43.32194
| 16.699834
| 20.257354
| 18.768768
| 0
| 29.50968
| 0.893258
| 9.434251
| 0.185759
| 15.685265
| 0.171645
| 2.844917
| -4.021323
| 0.285714
| 29
| 4
| 7
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 3
| 8
| 9
| 0
| 0
| 0
| 3
| 2.97242
| 112.1405
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
|
3,710
| 8.904503
| 8.904503
| 0.101204
| 0.101204
| 0.631876
| 147.177
| 138.105
| 147.068414
| 56
| 0
| 0.070219
| -0.391599
| 0.391599
| 0.070219
| 1.272727
| 2.090909
| 2.909091
| 16.250347
| 10.17055
| 1.983509
| -1.897628
| 2.162066
| -1.763468
| 5.822985
| 0.283124
| 2.467091
| 2.760005
| 364.355169
| 7.681798
| 6.041072
| 6.041072
| 5.415015
| 3.574482
| 3.574482
| 2.517611
| 2.517611
| 1.845264
| 1.845264
| 1.262431
| 1.262431
| -1.28
| 656.246275
| 6.431461
| 2.398476
| 0.917224
| 64.481404
| 10.090506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 6.066367
| 22.66322
| 6.606882
| 5.106527
| 10.902925
| 0
| 4.983979
| 0
| 6.606882
| 0
| 36.025763
| 0
| 0
| 0
| 0
| 0
| 0
| 10.090506
| 6.606882
| 0
| 5.563451
| 30.462312
| 0
| 10.902925
| 0
| 36.02
| 0
| 0
| 0
| 6.606882
| 0
| 16.466376
| 0
| 0
| 30.462312
| 4.983979
| 5.106527
| 0
| 0
| 3.079074
| 10.010985
| 2.039028
| 0
| 7.931747
| 1.837963
| 0.101204
| 0
| 0.111111
| 11
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 2
| 1.6602
| 44.2215
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)CO
|
3,711
| 10.471002
| 10.471002
| 0.05931
| -4.32813
| 0.564711
| 255.21
| 241.098
| 255.066045
| 92
| 0
| 0.469076
| -0.36089
| 0.469076
| 0.36089
| 1.294118
| 2.058824
| 2.823529
| 31.204461
| 10.097415
| 2.124242
| -2.038202
| 2.353416
| -1.940622
| 7.458263
| 0.194938
| 2.666408
| 1.933657
| 545.149936
| 12.303119
| 9.166209
| 10.060636
| 8.061462
| 5.312077
| 6.842374
| 3.786851
| 5.026204
| 2.524833
| 3.043757
| 1.784539
| 2.151473
| -1.13
| 8,476.511921
| 12.33016
| 5.02064
| 3.411401
| 98.668678
| 14.770802
| 0
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 18.199101
| 24.471462
| 17.099769
| 6.606882
| 18.875619
| 18.725622
| 0
| 4.983979
| 0
| 12.841643
| 6.606882
| 36.025763
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 21.377684
| 15.509617
| 0
| 11.984273
| 30.462312
| 0
| 10.902925
| 0
| 82.55
| 7.822697
| 4.565048
| 0
| 6.606882
| 6.420822
| 22.887198
| 0
| 0
| 30.462312
| 9.507726
| 9.786823
| 14.867145
| 0
| 20.209584
| 1.142296
| 2.202147
| 0
| 7.931856
| 3.221348
| 0.05931
| -4.32813
| 0.272727
| 17
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 6
| 5
| 0
| 0
| 0
| 2
| 2.2098
| 64.6158
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O
|
3,712
| 12.804889
| 12.804889
| 0.013418
| -0.013418
| 0.480859
| 364.408
| 348.28
| 364.132411
| 134
| 0
| 0.252133
| -0.352765
| 0.352765
| 0.252133
| 1.035714
| 1.821429
| 2.678571
| 16.149817
| 9.968597
| 2.29837
| -2.078863
| 2.428497
| -2.121127
| 6.298985
| 0.096696
| 3.377068
| 1.948721
| 1,496.223699
| 18.827698
| 15.042798
| 15.042798
| 13.792025
| 9.406533
| 9.406533
| 7.257322
| 7.257322
| 5.86733
| 5.86733
| 4.802413
| 4.802413
| -3.78
| 7,708,813.37
| 15.294601
| 5.366491
| 1.76835
| 159.709197
| 14.867867
| 0
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 5.261892
| 0
| 36.398202
| 17.696186
| 45.667811
| 29.086896
| 4.794537
| 49.518879
| 5.261892
| 14.867867
| 0
| 19.510334
| 0
| 59.65784
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 15.458258
| 13.089513
| 11.331113
| 22.342262
| 48.530937
| 0
| 43.6117
| 0
| 73.61
| 0
| 10.056429
| 0
| 5.90718
| 19.510334
| 54.738603
| 0
| 0
| 30.331835
| 39.136189
| 0
| 2.23083
| 0
| 16.370193
| 16.508213
| 6.009983
| -0.013418
| 18.642937
| 0.434287
| 1.150309
| 0
| 0.130435
| 28
| 2
| 5
| 0
| 1
| 1
| 3
| 2
| 5
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 6
| 4.58608
| 110.2069
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 10
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C3C4=CC=CC=C4N(C3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5)CCC#N
|
3,713
| 12.987203
| 12.987203
| 0.170239
| -0.954711
| 0.767807
| 357.793
| 341.665
| 357.076786
| 128
| 0
| 0.307408
| -0.496743
| 0.496743
| 0.307408
| 1.16
| 1.84
| 2.44
| 35.495692
| 10.081298
| 2.21281
| -2.076583
| 2.303752
| -2.136959
| 6.302419
| -0.135729
| 2.856212
| 2.232372
| 973.24793
| 18.137464
| 13.745695
| 14.501624
| 11.917923
| 7.620538
| 7.998502
| 5.665014
| 6.10145
| 4.164154
| 4.41613
| 2.947005
| 3.072993
| -2.79
| 468,921.442908
| 17.0467
| 6.607182
| 3.104666
| 148.948094
| 9.84339
| 5.749512
| 0
| 0
| 5.90718
| 5.969305
| 14.156174
| 0
| 0
| 0
| 11.60094
| 54.951758
| 21.666237
| 19.04732
| 19.432465
| 34.38035
| 0
| 4.5671
| 0
| 13.344559
| 7.109798
| 64.308034
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 28.65991
| 11.215359
| 6.923737
| 21.615368
| 42.464569
| 5.022633
| 10.902925
| 0
| 68.53
| 5.969305
| 14.695602
| 0
| 12.328001
| 38.495901
| 0
| 4.5671
| 56.498104
| 0
| 0
| 16.337803
| 6.771391
| 5.886219
| 24.252772
| 10.472007
| 2.324916
| -0.583227
| 11.866282
| -0.170239
| 1.748579
| 1.542411
| 0.157895
| 25
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 6
| 4
| 0
| 0
| 0
| 3
| 3.92732
| 95.7473
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
|
3,714
| 13.458172
| 13.458172
| 0.05248
| -0.344468
| 0.163644
| 562.15
| 521.83
| 561.264586
| 212
| 0
| 0.310162
| -0.496743
| 0.496743
| 0.310162
| 0.9
| 1.55
| 2.2
| 35.495692
| 10.064605
| 2.221039
| -2.080881
| 2.307694
| -2.1435
| 6.302463
| -0.141093
| 3.180851
| 1.681141
| 1,436.842573
| 29.233476
| 24.474315
| 25.230244
| 19.099463
| 13.687608
| 14.065572
| 10.414067
| 10.850502
| 6.956117
| 7.208093
| 4.606898
| 4.732886
| -3.57
| 506,988,430.965761
| 30.96426
| 14.712106
| 8.462593
| 242.672728
| 9.473726
| 12.356394
| 0
| 0
| 5.90718
| 5.969305
| 14.156174
| 0
| 0
| 0
| 40.472294
| 114.406014
| 21.666237
| 19.04732
| 19.0628
| 34.38035
| 0
| 4.5671
| 0
| 66.722794
| 13.71668
| 99.255408
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 30.160264
| 15.952222
| 6.923737
| 74.993603
| 77.411943
| 5.022633
| 10.902925
| 0
| 57.53
| 0
| 9.589074
| 0
| 24.904189
| 27.546225
| 36.632962
| 16.719314
| 35.942365
| 31.198859
| 39.846989
| 21.074666
| 12.62613
| 6.015473
| 26.334913
| 1.346653
| 6.598147
| 0.11547
| 12.283887
| 10.637751
| 10.561178
| 1.591508
| 0.352941
| 40
| 0
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 0
| 6
| 12
| 0
| 0
| 0
| 3
| 8.80512
| 164.4835
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
|
3,715
| 12.948913
| 12.948913
| 0.230613
| -1.002224
| 0.723298
| 355.777
| 341.665
| 355.061136
| 126
| 0
| 0.307408
| -0.480985
| 0.480985
| 0.307408
| 1.16
| 1.84
| 2.44
| 35.495692
| 10.060622
| 2.21098
| -2.074298
| 2.282239
| -2.137103
| 6.302444
| -0.135731
| 2.856212
| 2.24945
| 1,002.431154
| 18.137464
| 13.323045
| 14.078974
| 11.917923
| 7.532543
| 7.910507
| 5.676372
| 6.112808
| 4.117126
| 4.369102
| 2.931842
| 3.05783
| -2.92
| 468,921.442908
| 16.92105
| 6.529275
| 3.05984
| 147.996071
| 5.106527
| 6.286161
| 0
| 0
| 5.90718
| 5.969305
| 18.950711
| 0
| 0
| 0
| 11.60094
| 54.951758
| 27.229689
| 11.937522
| 19.490139
| 40.66651
| 0
| 4.5671
| 0
| 13.344559
| 0
| 69.871485
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 27.836273
| 11.215359
| 6.923737
| 31.973357
| 42.464569
| 5.022633
| 10.902925
| 0
| 76.37
| 5.969305
| 19.490139
| 0
| 12.328001
| 44.596001
| 0
| 4.5671
| 49.388307
| 0
| 0
| 11.60094
| 1.477607
| 5.867049
| 35.236298
| 10.305141
| 2.494613
| -1.284948
| 11.352758
| 0.461526
| 1.701067
| 0
| 0.105263
| 25
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 6
| 4
| 0
| 0
| 0
| 3
| 3.73122
| 94.5828
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)C=O)CC(=O)O
|
3,716
| 12.356022
| 12.356022
| 0.009599
| -0.854256
| 0.940384
| 281.311
| 266.191
| 281.105193
| 106
| 0
| 0.310185
| -0.480789
| 0.480789
| 0.310185
| 1.142857
| 1.809524
| 2.428571
| 16.366447
| 10.0108
| 2.275035
| -2.164728
| 2.28751
| -2.225097
| 6.09489
| -0.137866
| 2.841064
| 1.866291
| 706.230089
| 14.982763
| 11.614183
| 11.614183
| 10.075387
| 6.802268
| 6.802268
| 5.199902
| 5.199902
| 3.89657
| 3.89657
| 2.548428
| 2.548428
| -2.62
| 86,481.992954
| 13.367084
| 5.05245
| 2.288972
| 122.184488
| 10.006437
| 0
| 0
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 0
| 30.331835
| 36.249741
| 11.250838
| 12.462662
| 14.695602
| 17.563871
| 0
| 0
| 0
| 19.3864
| 4.89991
| 65.221291
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 16.983012
| 11.339294
| 0
| 34.326535
| 48.530937
| 0
| 0
| 0
| 57.61
| 11.887211
| 9.589074
| 0
| 5.90718
| 6.544756
| 22.377741
| 0
| 36.089115
| 24.265468
| 0
| 5.106527
| 0
| 0
| 25.041391
| 9.012123
| 3.276768
| -1.414293
| 14.71195
| 0
| 2.205393
| 0
| 0.176471
| 21
| 1
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 3.0351
| 79.4483
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
|
3,717
| 13.736635
| 13.736635
| 0.024454
| -2.029941
| 0.526008
| 348.439
| 320.215
| 348.193674
| 138
| 0
| 0.152839
| -0.391921
| 0.391921
| 0.152839
| 1.24
| 1.88
| 2.48
| 16.379085
| 9.587245
| 2.750669
| -2.478157
| 2.710439
| -2.646908
| 5.948907
| -0.189626
| 3.051721
| 1.994985
| 706.875074
| 18.52458
| 15.230118
| 15.230118
| 11.545619
| 9.183183
| 9.183183
| 9.267912
| 9.267912
| 7.931807
| 7.931807
| 6.429544
| 6.429544
| -1.01
| 409,022.187387
| 17.406138
| 4.827118
| 1.708816
| 147.609078
| 20.42611
| 17.808984
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 32.923252
| 47.659476
| 5.917906
| 12.021872
| 25.220647
| 5.783245
| 0
| 0
| 34.501605
| 51.924754
| 6.606882
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 50.62522
| 4.794537
| 34.501605
| 34.11577
| 23.298249
| 0
| 0
| 0
| 97.99
| 35.748762
| 25.220647
| 0
| 28.607152
| 11.491011
| 6.420822
| 0
| 19.075777
| 6.923737
| 13.847474
| 0
| 0
| 0
| 13.736635
| 43.045426
| -2.582085
| -0.288054
| 0
| 1.340184
| 7.497895
| 0
| 0.75
| 25
| 4
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 4
| 5
| 1
| 2
| 0
| 2
| 4
| 0.8152
| 91.3612
| 0
| 4
| 3
| 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
| 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
|
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
|
3,718
| 13.973032
| 13.973032
| 0.10638
| -1.994732
| 0.126453
| 810.732
| 780.492
| 810.19217
| 300
| 0
| 0.339755
| -0.450454
| 0.450454
| 0.339755
| 0.283333
| 0.433333
| 0.55
| 16.669134
| 9.829448
| 2.614977
| -2.467464
| 2.365488
| -2.687899
| 5.927656
| -0.223134
| 3.305655
| 1.429984
| 1,979.316634
| 41.848149
| 30.902769
| 30.902769
| 29.262061
| 17.926192
| 17.926192
| 12.669748
| 12.669748
| 8.784969
| 8.784969
| 5.977278
| 5.977278
| -8.28
| 34,526,486,350,915.88
| 39.935981
| 18.775209
| 9.455485
| 339.05864
| 28.421178
| 0
| 36.623798
| 0
| 0
| 35.815832
| 29.903871
| 28.767223
| 0
| 0
| 0
| 72.796405
| 74.362123
| 33.380709
| 57.188401
| 35.815832
| 0
| 29.903871
| 0
| 36.623798
| 0
| 180.539237
| 0
| 0
| 0
| 0
| 0
| 0
| 102.343501
| 28.421178
| 0
| 62.147932
| 147.158528
| 0
| 0
| 0
| 235.14
| 72.43963
| 28.767223
| 0
| 33.380709
| 0
| 0
| 147.158528
| 0
| 0
| 29.903871
| 28.421178
| 36.160725
| 0
| 107.620762
| 0
| -0.638278
| -6.508722
| 16.86866
| 3.496854
| 0
| 0
| 0.142857
| 60
| 0
| 18
| 1
| 0
| 1
| 0
| 6
| 6
| 18
| 0
| 18
| 12
| 1
| 0
| 1
| 7
| 3.7236
| 200.643
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 6
| 6
| 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
| 6
| 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
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
|
3,719
| 11.232576
| 11.232576
| 0.319769
| -3.818503
| 0.299644
| 240.148
| 227.044
| 240.039889
| 88
| 0
| 0.328477
| -0.38991
| 0.38991
| 0.328477
| 1
| 1.533333
| 2.133333
| 31.191143
| 9.794306
| 2.565725
| -2.389022
| 2.556973
| -2.597553
| 7.526706
| -0.185591
| 2.480401
| 2.270003
| 281.713826
| 11.378315
| 7.670987
| 8.565414
| 6.833004
| 4.558122
| 6.320875
| 4.016279
| 5.867156
| 2.974954
| 4.430884
| 2.151298
| 3.855395
| -0.01
| 2,281.9693
| 11.474668
| 3.494809
| 1.74082
| 85.464896
| 29.843268
| 24.415866
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 5.917906
| 12.265876
| 34.408317
| 7.595762
| 0
| 0
| 5.917906
| 30.519832
| 6.16191
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 62.001263
| 9.088795
| 5.917906
| 0
| 0
| 0
| 0
| 0
| 127.45
| 44.0335
| 29.884569
| 0
| 6.16191
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 0
| 15.916696
| 0
| 9.181204
| 37.694523
| 0
| -0.824784
| 0
| -7.34358
| 0
| -3.818503
| 1
| 15
| 5
| 7
| 1
| 1
| 2
| 0
| 0
| 0
| 6
| 5
| 8
| 0
| 1
| 1
| 2
| 2
| -2.356
| 47.0825
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C2C(C(C(C(C2OP1(=O)O)O)O)O)O
|
3,720
| 13.005103
| 13.005103
| 0.041928
| -1.360405
| 0.175417
| 541.001
| 507.737
| 540.198692
| 204
| 0
| 0.305403
| -0.507967
| 0.507967
| 0.305403
| 0.837838
| 1.432432
| 1.918919
| 35.495664
| 10.001955
| 2.311165
| -2.265152
| 2.121134
| -2.583607
| 6.282612
| -0.139958
| 2.807491
| 2.92035
| 998.968058
| 28.283728
| 21.039354
| 21.795283
| 17.242198
| 11.512529
| 12.047051
| 8.843214
| 9.110475
| 5.284695
| 5.548107
| 3.289735
| 3.475995
| -3.67
| 41,786,062.220948
| 31.360003
| 14.784338
| 10.860481
| 219.060676
| 31.480209
| 23.875034
| 5.783245
| 23.628719
| 0
| 5.969305
| 28.767223
| 0
| 0
| 11.60094
| 25.980209
| 30.537829
| 13.344559
| 18.342666
| 38.980278
| 46.982209
| 0
| 21.267154
| 5.917906
| 64.703955
| 5.880003
| 29.82892
| 0
| 5.749512
| 21.267154
| 0
| 5.749512
| 11.60094
| 75.641691
| 35.188045
| 5.917906
| 39.679222
| 24.265468
| 0
| 0
| 0
| 191
| 77.767364
| 33.87375
| 0
| 12.170333
| 5.563451
| 0
| 25.980209
| 25.980209
| 0
| 21.267154
| 16.707467
| 0
| 5.476252
| 72.936026
| 28.249198
| 0.657361
| -5.48575
| 1.433728
| -0.578664
| 5.922959
| 0
| 0.5
| 37
| 6
| 12
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 6
| 13
| 14
| 0
| 0
| 0
| 1
| -0.1477
| 133.6994
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
|
3,721
| 11.470155
| 11.470155
| 0.125665
| -1.073262
| 0.44791
| 627.942
| 616.854
| 627.785301
| 114
| 0
| 0.337448
| -0.477584
| 0.477584
| 0.337448
| 1
| 1.571429
| 2
| 126.914741
| 10.089703
| 2.24138
| -2.176076
| 2.352112
| -2.227159
| 14.115495
| -0.118805
| 2.329034
| 3.544565
| 631.663933
| 16.317473
| 11.012959
| 17.485454
| 9.662479
| 5.610033
| 8.84628
| 4.066578
| 7.302826
| 2.43687
| 5.896534
| 1.557442
| 5.836144
| -0.18
| 23,220.471488
| 18.868031
| 7.894554
| 4.642495
| 161.785095
| 15.740105
| 0
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 0
| 67.772612
| 33.096047
| 14.82102
| 19.490139
| 91.243663
| 0
| 5.316789
| 0
| 20.392231
| 5.316789
| 21.83745
| 0
| 0
| 10.633577
| 5.687386
| 0
| 67.772612
| 22.890192
| 16.133831
| 10.710547
| 29.768915
| 0
| 0
| 0
| 0
| 95.5
| 5.969305
| 19.490139
| 0
| 23.922567
| 18.391202
| 3.570182
| 13.847474
| 0
| 67.772612
| 10.633577
| 0
| 1.738682
| 5.900734
| 33.878969
| 14.697286
| 1.25977
| -1.566819
| 0
| 0
| 2.951377
| 0
| 0.25
| 21
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 9
| 4
| 0
| 0
| 0
| 1
| 2.7931
| 103.3767
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
|
3,722
| 13.643804
| 13.643804
| 0.01414
| -1.622715
| 0.059189
| 1,550.188
| 1,505.836
| 1,549.713303
| 346
| 0
| 0.253135
| -0.393615
| 0.393615
| 0.253135
| 0.419355
| 0.629032
| 0.806452
| 126.917796
| 10.050508
| 2.352812
| -2.321157
| 2.401023
| -2.454497
| 14.119194
| -0.11665
| 3.210844
| 2.841564
| 1,756.23998
| 47.333252
| 32.594445
| 45.539435
| 28.996722
| 17.938123
| 24.410618
| 13.179868
| 19.652363
| 8.418471
| 14.77708
| 5.260692
| 14.717338
| -0.72
| 4,641,548,711,425.406
| 57.407421
| 27.180972
| 15.150932
| 436.289547
| 77.02572
| 0
| 0
| 11.814359
| 23.628719
| 0
| 28.767223
| 0
| 0
| 0
| 0
| 135.545224
| 47.166865
| 117.94618
| 74.72597
| 182.363075
| 0
| 21.267154
| 0
| 44.367306
| 75.495886
| 43.6749
| 0
| 0
| 31.066974
| 11.374773
| 0
| 135.545224
| 177.617723
| 9.589074
| 21.421094
| 55.279429
| 0
| 0
| 0
| 0
| 339.09
| 105.479951
| 74.72597
| 0
| 81.228698
| 0
| 23.647294
| 0
| 135.545224
| 0
| 21.267154
| 0
| 0.675686
| 10.645269
| 83.758209
| 98.465185
| -0.515919
| -4.601809
| 0
| -6.949139
| -3.090816
| 0
| 0.485714
| 62
| 13
| 21
| 0
| 0
| 0
| 2
| 0
| 2
| 15
| 13
| 27
| 22
| 0
| 0
| 0
| 2
| -1.5869
| 272.95
| 0
| 9
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 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
|
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
|
3,723
| 12.384079
| 12.384079
| 0.024499
| -0.601991
| 0.222871
| 437.189
| 425.093
| 436.97602
| 122
| 0
| 0.203192
| -0.50426
| 0.50426
| 0.203192
| 1.208333
| 1.916667
| 2.5
| 126.912704
| 10.010856
| 2.151439
| -2.07065
| 2.331178
| -2.015255
| 14.11195
| 0.103484
| 2.56968
| 2.458398
| 883.280132
| 17.853007
| 12.447417
| 14.604915
| 11.366611
| 6.619991
| 7.69874
| 4.756028
| 5.918219
| 3.184363
| 4.006674
| 1.968155
| 2.593542
| -2.73
| 189,683.491238
| 17.621162
| 7.228018
| 3.599932
| 150.935791
| 20.056445
| 11.642326
| 22.998047
| 5.783245
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 0
| 64.562178
| 5.563451
| 10.67998
| 24.850982
| 34.450136
| 5.261892
| 0
| 0
| 0
| 7.109798
| 50.602025
| 0
| 29.067269
| 4.736863
| 0
| 22.998047
| 22.590871
| 28.212625
| 0
| 14.901295
| 15.92144
| 35.90494
| 0
| 6.07602
| 0
| 110.78
| 11.532757
| 25.376011
| 0
| 28.385092
| 9.133634
| 6.066367
| 31.384919
| 6.066367
| 28.660092
| 0
| 4.736863
| 5.547795
| 1.906667
| 12.384079
| 37.850195
| 0.406596
| -1.20425
| 8.474389
| 1.3575
| 0
| 1.39703
| 0.058824
| 24
| 3
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 3
| 7
| 4
| 0
| 0
| 0
| 2
| 3.20648
| 95.0679
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 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
|
COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O
|
3,724
| 11.634374
| 11.634374
| 0.781582
| -0.993233
| 0.407239
| 485.35
| 469.222
| 485.005881
| 134
| 0
| 0.138029
| -0.337438
| 0.337438
| 0.138029
| 0.925926
| 1.666667
| 2.333333
| 126.912704
| 10.065096
| 2.153393
| -2.029591
| 2.330424
| -1.87367
| 14.111919
| 0.686567
| 3.141337
| 1.859452
| 1,107.997108
| 18.802754
| 14.517091
| 17.491086
| 13.114194
| 8.318384
| 10.955211
| 6.033755
| 8.65904
| 4.230543
| 5.837554
| 2.886554
| 3.949014
| -2.32
| 2,417,823.902917
| 18.062438
| 7.736143
| 3.86256
| 173.252177
| 4.983979
| 5.824404
| 0
| 0
| 0
| 0
| 9.192877
| 4.983979
| 0
| 0
| 24.265468
| 58.989073
| 54.605046
| 11.387856
| 4.208898
| 33.39044
| 0
| 14.951936
| 0
| 4.895483
| 6.255769
| 76.62754
| 0
| 33.902615
| 0
| 0
| 0
| 22.590871
| 25.416603
| 10.799569
| 3.570182
| 0
| 77.952841
| 0
| 33.902615
| 0
| 58.64
| 10.799569
| 4.208898
| 0
| 0
| 0
| 42.368281
| 0
| 18.649456
| 42.464569
| 50.757929
| 4.983979
| 12.79188
| 2.309838
| 13.268831
| 0
| 4.901089
| 0.781582
| 19.881407
| 5.234161
| 0
| -0.993233
| 0.047619
| 27
| 1
| 4
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 1
| 6
| 4
| 0
| 0
| 0
| 4
| 5.1477
| 117.7401
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=CC=C4)I
|
3,725
| 9.582778
| 9.582778
| 0.258704
| -0.258704
| 0.449648
| 184.964
| 180.932
| 184.933762
| 30
| 0
| 0.226754
| -0.369011
| 0.369011
| 0.226754
| 2
| 2.2
| 2.2
| 126.912704
| 10.784514
| 1.78829
| -1.71166
| 1.723646
| -2.099307
| 14.108954
| -0.114858
| 1.378783
| 2.847379
| 44.912609
| 4.284457
| 2.57067
| 4.728168
| 2.270056
| 1.113614
| 2.639196
| 0.599943
| 1.362734
| 0.131706
| 0.883512
| 0
| 0
| 0.2
| 9.651484
| 5.2
| 2.438095
| 4.2
| 43.867444
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 22.590871
| 0
| 0
| 4.427552
| 4.794537
| 28.49805
| 0
| 0
| 5.733667
| 0
| 4.427552
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 22.590871
| 10.334732
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 4.427552
| 0
| 0
| 0
| 22.590871
| 5.733667
| 0
| 0.414444
| 1.90287
| 9.582778
| 0
| 4.645278
| -0.258704
| 0
| 0
| 0
| 0
| 0.5
| 5
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| -0.0933
| 28.0814
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)N)I
|
3,726
| 9.709352
| 9.709352
| 0.274644
| 0.274644
| 0.693777
| 396.953
| 391.913
| 396.84606
| 66
| 0
| 0.154726
| -0.504591
| 0.504591
| 0.154726
| 1.230769
| 2
| 2.769231
| 126.913722
| 10.187703
| 2.074034
| -2.033631
| 2.308911
| -1.849147
| 14.113702
| 0.476308
| 2.14624
| 2.966873
| 470.36651
| 9.422285
| 6.459757
| 10.774754
| 6.198377
| 3.616069
| 5.773567
| 2.588389
| 4.91277
| 1.768987
| 3.483801
| 1.157207
| 3.066574
| -0.11
| 1,131.068422
| 9.445221
| 3.564249
| 1.608395
| 102.650626
| 5.106527
| 5.516701
| 5.749512
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 6.066367
| 57.314475
| 15.15325
| 3.570182
| 5.106527
| 56.084666
| 0
| 4.983979
| 0
| 0
| 0
| 31.536309
| 0
| 5.749512
| 0
| 0
| 5.749512
| 45.181741
| 10.090506
| 0
| 7.140365
| 0
| 24.395945
| 0
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 5.749512
| 5.516701
| 12.526589
| 0
| 6.196844
| 18.199101
| 50.16572
| 0
| 1.954722
| 4.347745
| 4.142807
| 10.710293
| 0.679444
| 0.274644
| 5.774973
| 1.688704
| 0
| 0
| 0
| 13
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 3.1496
| 68.8418
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C(C=C2I)I)O)N=C1
|
3,727
| 3.503917
| 3.503917
| 0.550983
| 0.550983
| 0.842257
| 303.187
| 285.043
| 303.048398
| 78
| 0
| 0.013001
| -0.311728
| 0.311728
| 0.013001
| 1.142857
| 1.714286
| 2.214286
| 126.912704
| 10.072016
| 2.03627
| -2.162019
| 2.083608
| -2.333209
| 14.111916
| 0.487507
| 2.072596
| 2.474555
| 266.155148
| 10.552042
| 9.049173
| 11.206671
| 6.575387
| 5.081552
| 6.160301
| 4.053005
| 5.298637
| 2.072997
| 2.792163
| 1.602004
| 1.961587
| -0.09
| 1,144.072756
| 11.981891
| 5.708981
| 4.419469
| 100.432756
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.980209
| 53.631615
| 15.653864
| 0
| 0
| 22.590871
| 0
| 5.316789
| 0
| 39.275715
| 0
| 33.399102
| 0
| 0
| 5.316789
| 0
| 0
| 22.590871
| 12.083682
| 6.420822
| 3.570182
| 26.334663
| 24.265468
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 12.083682
| 6.420822
| 9.133634
| 0
| 0
| 72.944339
| 0
| 1.301687
| 2.334459
| 0
| 3.503917
| 1.408394
| 0
| 9.861294
| 1.10625
| 6.603999
| 0
| 0.5
| 14
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 0
| 0
| 0
| 1
| 3.2202
| 70.5967
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NC(C)CC1=CC=C(C=C1)I
|
3,728
| 13.014816
| 13.014816
| 0.013288
| -1.288209
| 0.114256
| 821.141
| 794.933
| 820.880323
| 192
| 0
| 0.253135
| -0.393615
| 0.393615
| 0.253135
| 0.764706
| 1.147059
| 1.470588
| 126.914741
| 10.058013
| 2.317538
| -2.283589
| 2.37868
| -2.406985
| 14.115503
| -0.116547
| 2.790683
| 3.725516
| 850.49868
| 26.162408
| 17.963825
| 24.43632
| 15.902391
| 9.822637
| 13.058884
| 7.09942
| 10.335667
| 4.419985
| 7.599289
| 2.659213
| 7.387536
| -0.42
| 11,636,813.98334
| 31.60978
| 14.975329
| 8.319287
| 236.070692
| 46.172651
| 0
| 0
| 5.90718
| 11.814359
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 67.772612
| 23.583432
| 68.631955
| 45.022776
| 91.181537
| 0
| 10.633577
| 0
| 25.235636
| 44.354825
| 21.83745
| 0
| 0
| 15.533487
| 5.687386
| 0
| 67.772612
| 106.127518
| 4.794537
| 10.710547
| 27.639715
| 0
| 0
| 0
| 0
| 199.89
| 55.854084
| 34.809721
| 0
| 47.159105
| 0
| 4.89991
| 6.923737
| 22.590871
| 45.181741
| 10.633577
| 10.213055
| 0.761738
| 5.465988
| 39.624842
| 61.336491
| 0.18151
| -1.890866
| 0
| -3.707193
| -1.41251
| 0
| 0.526316
| 34
| 8
| 12
| 0
| 0
| 0
| 1
| 0
| 1
| 9
| 8
| 15
| 12
| 0
| 0
| 0
| 1
| -1.6275
| 146.5642
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
|
3,729
| 12.845982
| 12.845982
| 0.062224
| -1.17688
| 0.142315
| 777.088
| 754.912
| 776.854109
| 174
| 0
| 0.253135
| -0.393615
| 0.393615
| 0.253135
| 0.83871
| 1.225806
| 1.548387
| 126.914741
| 10.063999
| 2.304255
| -2.24576
| 2.371869
| -2.380047
| 14.115502
| -0.120503
| 2.740593
| 3.594567
| 786.325159
| 23.877951
| 16.232154
| 22.704649
| 14.508544
| 8.732481
| 11.968728
| 6.244268
| 9.480516
| 4.010657
| 7.189961
| 2.301707
| 7.171331
| -0.38
| 3,090,418.644247
| 28.652658
| 13.356646
| 7.304163
| 218.546574
| 41.066124
| 6.606882
| 0
| 0
| 17.721539
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 67.772612
| 23.707367
| 49.376351
| 39.916249
| 91.181537
| 0
| 10.633577
| 0
| 12.207933
| 44.85774
| 21.83745
| 0
| 0
| 15.533487
| 5.687386
| 0
| 67.772612
| 95.41994
| 4.794537
| 10.710547
| 20.715977
| 0
| 0
| 0
| 0
| 179.66
| 49.750118
| 29.703194
| 0
| 33.473984
| 7.140365
| 4.89991
| 7.047672
| 0
| 67.772612
| 10.633577
| 10.213055
| 0.920589
| 5.522468
| 38.931579
| 51.098433
| 0.347948
| -1.955886
| 0
| -2.35376
| -2.373071
| 1.388367
| 0.470588
| 31
| 7
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 7
| 14
| 10
| 0
| 0
| 0
| 1
| -1.3785
| 135.9404
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
|
3,730
| 12.760245
| 12.760245
| 0.007985
| -0.693459
| 0.058731
| 665.009
| 592.433
| 664.527805
| 274
| 0
| 0.161331
| -0.511907
| 0.511907
| 0.161331
| 0.851064
| 1.489362
| 2.085106
| 16.578886
| 9.853912
| 2.508733
| -2.350724
| 2.446491
| -2.44124
| 5.913522
| -0.171608
| 3.596507
| 1.781475
| 1,008.534426
| 35.689505
| 31.744921
| 31.744921
| 21.811112
| 18.820941
| 18.820941
| 16.605275
| 16.605275
| 11.738903
| 11.738903
| 7.696952
| 7.696952
| -1.25
| 6,055,038,228.394244
| 41.919293
| 18.660813
| 12.542388
| 287.146673
| 29.899835
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 73.962759
| 96.312324
| 29.747644
| 47.481098
| 34.694373
| 5.783245
| 0
| 0
| 41.425342
| 182.091259
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 67.931288
| 14.268263
| 41.425342
| 140.369325
| 23.987225
| 0
| 0
| 0
| 116.45
| 29.514001
| 25.220647
| 0
| 47.421967
| 24.17454
| 57.787395
| 6.07602
| 6.923737
| 40.694706
| 40.694706
| 9.473726
| 12.756242
| 0
| 12.760245
| 42.951554
| -0.980857
| 0.978156
| 0
| 11.937845
| 22.430147
| 0
| 0.875
| 47
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 0
| 7
| 4
| 7
| 20
| 0
| 2
| 2
| 2
| 8.3448
| 191.1012
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O
|
3,731
| 12.828016
| 12.828016
| 0.080869
| -0.781261
| 0.043069
| 709.018
| 636.442
| 708.517634
| 290
| 0
| 0.30285
| -0.511907
| 0.511907
| 0.30285
| 0.82
| 1.46
| 2.06
| 16.578987
| 9.851597
| 2.508874
| -2.350724
| 2.446673
| -2.44124
| 5.913588
| -0.17161
| 3.626559
| 1.766779
| 1,119.32139
| 37.973963
| 32.80749
| 32.80749
| 23.166954
| 19.395119
| 19.395119
| 17.129441
| 17.129441
| 11.892982
| 11.892982
| 8.018012
| 8.018012
| -1.78
| 21,842,290,114.906178
| 44.380884
| 19.887579
| 13.646951
| 302.467371
| 35.006363
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 60.618201
| 102.733146
| 36.168466
| 47.481098
| 44.595437
| 11.75255
| 0
| 0
| 41.425342
| 181.588343
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 79.007121
| 19.0628
| 41.425342
| 139.86641
| 23.987225
| 0
| 0
| 0
| 153.75
| 35.483306
| 30.015184
| 0
| 71.596507
| 25.683286
| 38.52493
| 6.07602
| 6.923737
| 40.694706
| 33.770969
| 14.580253
| 12.746372
| 0
| 23.659239
| 51.903804
| -1.008519
| -0.810217
| 0
| 10.820867
| 19.688454
| 0
| 0.853659
| 50
| 5
| 9
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 5
| 9
| 22
| 0
| 2
| 2
| 2
| 7.7996
| 197.68
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)O)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O
|
3,732
| 12.88791
| 12.88791
| 0.003802
| -1.359493
| 0.138912
| 777.088
| 754.912
| 776.854109
| 174
| 0
| 0.253419
| -0.394149
| 0.394149
| 0.253419
| 0.774194
| 1.129032
| 1.419355
| 126.914741
| 10.06244
| 2.300307
| -2.219828
| 2.356375
| -2.423511
| 14.115501
| -0.122694
| 2.722654
| 3.66266
| 776.325159
| 23.877951
| 16.155184
| 22.627679
| 14.529712
| 8.778798
| 12.015045
| 6.303238
| 9.539485
| 3.950697
| 7.186944
| 2.213325
| 6.628989
| -0.38
| 3,037,175.139955
| 28.652658
| 13.356646
| 7.304163
| 218.336602
| 41.483003
| 6.103966
| 0
| 0
| 17.721539
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 74.696349
| 3.570182
| 62.465863
| 39.916249
| 91.181537
| 0
| 10.633577
| 0
| 25.111385
| 31.744316
| 21.83745
| 0
| 0
| 15.950366
| 5.687386
| 0
| 67.772612
| 87.869352
| 4.794537
| 10.710547
| 27.639715
| 0
| 0
| 0
| 0
| 188.45
| 62.336715
| 39.916249
| 0
| 27.524836
| 0
| 0
| 6.923737
| 22.590871
| 45.181741
| 15.950366
| 0
| 0.745923
| 5.408687
| 37.877571
| 53.967503
| 0.115853
| -2.177345
| -1.890152
| -1.359493
| -0.828547
| 0
| 0.470588
| 31
| 8
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 8
| 14
| 10
| 0
| 0
| 0
| 1
| -1.0143
| 135.7551
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
|
3,733
| 11.071727
| 11.071727
| 0.33658
| -0.73961
| 0.428417
| 570.934
| 558.838
| 570.800223
| 94
| 0
| 0.306317
| -0.481018
| 0.481018
| 0.306317
| 1.411765
| 2
| 2.470588
| 126.914741
| 9.967236
| 2.200631
| -2.15012
| 2.310438
| -2.169713
| 14.11547
| -0.14131
| 2.256219
| 3.143861
| 448.832951
| 13.162772
| 9.13562
| 15.608115
| 7.879117
| 5.026535
| 8.262782
| 3.693957
| 7.097088
| 2.593022
| 5.680195
| 1.488144
| 5.299738
| 0.68
| 4,363.528483
| 15.736561
| 6.732833
| 3.818893
| 141.337275
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.923737
| 92.244074
| 10.710547
| 11.605292
| 9.901065
| 79.429303
| 0
| 0
| 5.917906
| 19.76538
| 5.733667
| 22.340365
| 0
| 0
| 5.733667
| 5.687386
| 0
| 67.772612
| 11.075833
| 11.215359
| 16.628453
| 18.90801
| 6.066367
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 5.917906
| 12.841643
| 21.961385
| 0
| 0
| 12.990104
| 67.772612
| 10.840195
| 3.090207
| 6.642783
| 11.071727
| 9.10261
| 7.784842
| -1.07619
| 2.002499
| 1.177465
| 1.897391
| 0
| 0.363636
| 17
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 6
| 4
| 0
| 0
| 0
| 1
| 3.7359
| 94.1262
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O
|
3,734
| 13.178972
| 13.178972
| 0.10086
| -1.160924
| 0.164792
| 791.115
| 766.923
| 790.869759
| 180
| 0
| 0.255447
| -0.393615
| 0.393615
| 0.255447
| 1
| 1.5625
| 2.09375
| 126.914741
| 10.06485
| 2.300756
| -2.239848
| 2.360005
| -2.379469
| 14.115502
| -0.1192
| 2.742754
| 3.574176
| 855.49417
| 24.585057
| 17.193189
| 23.665684
| 14.991707
| 9.102244
| 12.338491
| 6.616631
| 9.852879
| 4.048775
| 7.285023
| 2.478599
| 6.865791
| -0.38
| 4,759,313.771914
| 29.651626
| 14.119001
| 7.842641
| 225.230827
| 40.696459
| 6.606882
| 0
| 5.90718
| 11.814359
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 67.772612
| 30.817165
| 49.376351
| 39.546584
| 91.181537
| 0
| 10.216698
| 0
| 12.207933
| 52.384417
| 21.83745
| 0
| 0
| 10.633577
| 5.687386
| 0
| 67.772612
| 102.32312
| 9.5314
| 10.710547
| 20.715977
| 0
| 0
| 0
| 0
| 168.66
| 43.143236
| 24.596666
| 0
| 36.510684
| 10.710547
| 0
| 19.057379
| 0
| 67.772612
| 10.633577
| 14.949918
| 5.874051
| 5.630631
| 39.451993
| 42.444132
| 0.46272
| -1.638447
| 0
| -2.307465
| -1.679679
| 2.788731
| 0.5
| 32
| 6
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 6
| 14
| 11
| 0
| 0
| 0
| 1
| -0.4065
| 140.5776
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
|
3,735
| 11.950424
| 11.950424
| 0.008302
| -1.146338
| 0.457039
| 613.915
| 604.843
| 613.769651
| 108
| 0
| 0.337462
| -0.477583
| 0.477583
| 0.337462
| 1
| 1.5
| 1.9
| 126.914741
| 10.084864
| 2.269855
| -2.164432
| 2.351657
| -2.240594
| 14.115497
| -0.113757
| 2.330788
| 3.775166
| 616.42118
| 15.610366
| 10.305852
| 16.778347
| 9.21732
| 5.152926
| 8.389173
| 3.63241
| 6.868657
| 2.285967
| 5.522215
| 1.461953
| 5.849146
| -0.18
| 15,415.833653
| 17.870454
| 7.19527
| 3.524655
| 155.420152
| 15.740105
| 0
| 0
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 0
| 67.772612
| 17.541591
| 23.954654
| 19.490139
| 91.243663
| 0
| 5.316789
| 0
| 6.923737
| 12.364461
| 21.83745
| 0
| 0
| 10.633577
| 5.687386
| 0
| 67.772612
| 29.937864
| 4.794537
| 10.710547
| 27.639715
| 0
| 0
| 0
| 0
| 95.5
| 11.876485
| 19.490139
| 0
| 17.034083
| 16.397933
| 0
| 13.971409
| 0
| 67.772612
| 10.633577
| 0
| 1.250051
| 5.614603
| 34.615756
| 14.373478
| 0.596619
| -1.877322
| 0
| 0
| 1.323545
| 1.46327
| 0.181818
| 20
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 9
| 3
| 0
| 0
| 0
| 1
| 2.5166
| 99.2462
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I
|
3,736
| 14.225693
| 14.225693
| 0.008724
| -1.628464
| 0.035293
| 1,626.239
| 1,577.855
| 1,625.729347
| 376
| 0
| 0.253431
| -0.394135
| 0.394135
| 0.253431
| 0.38806
| 0.58209
| 0.746269
| 126.917797
| 10.040898
| 2.366873
| -2.286172
| 2.399001
| -2.486378
| 14.119197
| -0.125765
| 3.287124
| 2.861721
| 1,881.384803
| 51.358196
| 34.96103
| 47.90602
| 31.397628
| 19.171237
| 25.643732
| 14.213198
| 20.685693
| 9.876103
| 16.234711
| 5.829257
| 15.568504
| -0.84
| 49,022,930,602,200.62
| 62.278232
| 29.008206
| 15.109932
| 463.402133
| 92.345303
| 6.420822
| 0
| 11.814359
| 23.628719
| 0
| 28.767223
| 0
| 0
| 0
| 0
| 135.545224
| 21.235709
| 149.347592
| 90.045552
| 182.363075
| 0
| 21.267154
| 0
| 55.00405
| 76.750219
| 43.6749
| 0
| 0
| 31.066974
| 11.374773
| 0
| 135.545224
| 212.255036
| 9.589074
| 21.421094
| 47.852776
| 0
| 0
| 0
| 0
| 399.78
| 143.302185
| 90.045552
| 0
| 55.049672
| 0
| 9.799819
| 14.095344
| 135.545224
| 0
| 21.267154
| 0
| -0.072387
| 10.140785
| 85.884621
| 127.64071
| -1.343271
| -5.890884
| -5.642155
| -7.481589
| -6.773025
| 2.423862
| 0.513514
| 67
| 16
| 24
| 0
| 0
| 0
| 2
| 0
| 2
| 18
| 16
| 30
| 24
| 0
| 0
| 0
| 2
| -3.8943
| 286.3534
| 0
| 12
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 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
|
CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I
|
3,737
| 12.415276
| 12.415276
| 0.152321
| -1.055892
| 0.160706
| 1,139.764
| 1,125.652
| 1,139.512024
| 182
| 0
| 0.337436
| -0.477584
| 0.477584
| 0.337436
| 0.617647
| 0.941176
| 1.235294
| 126.917795
| 10.12964
| 2.215733
| -2.139217
| 2.329192
| -2.171171
| 14.119144
| -0.117621
| 2.702746
| 1.940119
| 1,095.619514
| 25.739758
| 16.778335
| 29.723325
| 15.844019
| 9.259411
| 15.731906
| 6.722155
| 13.528416
| 4.354419
| 9.915048
| 2.776746
| 10.981343
| 0.7
| 12,679,316.288942
| 30.920951
| 14.018756
| 8.09818
| 276.313343
| 20.846632
| 0
| 0
| 11.814359
| 0
| 11.938611
| 9.589074
| 9.589074
| 0
| 0
| 0
| 160.519601
| 27.122372
| 29.64204
| 29.391204
| 170.672966
| 0
| 0
| 0
| 25.683286
| 10.633577
| 44.680731
| 0
| 0
| 10.633577
| 11.374773
| 0
| 135.545224
| 33.966025
| 9.589074
| 21.421094
| 46.399264
| 12.132734
| 0
| 0
| 0
| 132.8
| 11.938611
| 29.391204
| 0
| 35.782906
| 38.497145
| 7.140365
| 0
| 12.132734
| 90.363483
| 55.815318
| 0
| 3.609274
| 11.866858
| 47.860839
| 24.421024
| 1.246964
| -2.636565
| 3.408332
| 1.276607
| 0
| 0
| 0.2
| 34
| 4
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 14
| 9
| 0
| 0
| 0
| 2
| 6.8482
| 178.832
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
|
3,738
| 12.241233
| 12.241233
| 0.132059
| -1.070758
| 0.144878
| 1,215.815
| 1,197.671
| 1,215.528068
| 212
| 0
| 0.337436
| -0.477584
| 0.477584
| 0.337436
| 0.589744
| 0.923077
| 1.25641
| 126.917795
| 10.173424
| 2.214362
| -2.136715
| 2.325287
| -2.226453
| 14.119147
| -0.120882
| 2.820669
| 1.65864
| 1,180.059118
| 29.275292
| 19.417293
| 32.362283
| 18.344019
| 10.491462
| 16.963957
| 7.232592
| 14.038853
| 4.507072
| 10.067701
| 2.820298
| 11.024895
| 0.58
| 146,632,001.161875
| 35.774712
| 17.637568
| 10.976267
| 304.383863
| 35.057221
| 13.213764
| 0
| 11.814359
| 0
| 11.938611
| 9.589074
| 9.589074
| 0
| 0
| 0
| 147.677958
| 14.280729
| 56.069568
| 43.601792
| 170.672966
| 0
| 0
| 0
| 0
| 50.274869
| 44.680731
| 0
| 0
| 10.633577
| 11.374773
| 0
| 135.545224
| 73.607317
| 23.799663
| 21.421094
| 20.715977
| 12.132734
| 0
| 0
| 0
| 160.49
| 23.75297
| 29.391204
| 0
| 50.768195
| 32.795866
| 0
| 0
| 12.132734
| 135.545224
| 10.633577
| 14.210589
| 19.449663
| 11.751379
| 47.468616
| 24.190127
| 1.113787
| -2.992164
| 3.36426
| 0
| 0.207666
| 0
| 0.272727
| 39
| 4
| 11
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 4
| 17
| 14
| 0
| 0
| 0
| 2
| 5.3376
| 192.821
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 6
| 0
|
C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
|
3,739
| 12.954469
| 12.954469
| 0.001581
| -1.210941
| 0.110049
| 807.114
| 782.922
| 806.864673
| 186
| 0
| 0.253135
| -0.394518
| 0.394518
| 0.253135
| 0.787879
| 1.212121
| 1.545455
| 126.914741
| 10.060609
| 2.315518
| -2.270784
| 2.376829
| -2.399053
| 14.115502
| -0.120948
| 2.789867
| 3.709167
| 819.292701
| 25.292164
| 17.093581
| 23.566076
| 15.546549
| 9.417723
| 12.65397
| 6.560496
| 9.796743
| 4.195723
| 7.375027
| 2.56
| 7.288323
| -0.42
| 8,370,571.54108
| 30.610694
| 14.859595
| 8.052111
| 229.70575
| 46.172651
| 6.606882
| 0
| 0
| 17.721539
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 67.772612
| 23.204451
| 55.983232
| 45.022776
| 91.181537
| 0
| 10.633577
| 0
| 12.207933
| 50.961707
| 21.83745
| 0
| 0
| 15.533487
| 5.687386
| 0
| 67.772612
| 106.630433
| 4.794537
| 10.710547
| 20.715977
| 0
| 0
| 0
| 0
| 199.89
| 56.357
| 34.809721
| 0
| 47.159105
| 0
| 4.89991
| 0
| 22.590871
| 45.181741
| 10.633577
| 10.213055
| 0.705264
| 5.410536
| 39.358137
| 60.801073
| 0.112975
| -2.164084
| 0
| -2.421882
| -3.275352
| 0
| 0.5
| 33
| 8
| 12
| 0
| 0
| 0
| 1
| 0
| 1
| 9
| 8
| 15
| 12
| 0
| 0
| 0
| 1
| -2.016
| 141.9692
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
|
3,740
| 13.434808
| 13.434808
| 0.012637
| -1.313589
| 0.195023
| 1,268.883
| 1,247.715
| 1,268.565851
| 232
| 0
| 0.337462
| -0.477583
| 0.477583
| 0.337462
| 0.72093
| 1.186047
| 1.674419
| 126.917795
| 10.067301
| 2.309859
| -2.236824
| 2.380118
| -2.358925
| 14.119179
| -0.116268
| 2.918773
| 2.504383
| 1,551.518419
| 32.919403
| 22.180238
| 35.125227
| 20.023957
| 11.60356
| 18.076055
| 8.280173
| 14.752668
| 5.611868
| 12.02742
| 3.477794
| 12.73461
| -0.4
| 768,087,005.53378
| 38.781382
| 16.952399
| 8.698571
| 326.955714
| 36.380119
| 0
| 0
| 11.814359
| 17.721539
| 5.969305
| 23.972686
| 4.794537
| 0
| 0
| 0
| 135.545224
| 34.704202
| 61.060946
| 38.980278
| 182.4252
| 0
| 15.950366
| 0
| 6.923737
| 44.008437
| 43.6749
| 0
| 0
| 26.167064
| 11.374773
| 0
| 135.545224
| 79.509997
| 9.589074
| 21.421094
| 48.355692
| 0
| 0
| 0
| 0
| 194.24
| 36.142781
| 33.87375
| 0
| 57.710557
| 16.397933
| 0
| 25.918991
| 45.181741
| 90.363483
| 21.267154
| 5.106527
| 1.762687
| 11.070985
| 77.589343
| 29.033756
| 0.528507
| -4.139638
| 0
| 0
| 0.414737
| 2.959623
| 0.25
| 43
| 6
| 13
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 6
| 19
| 10
| 0
| 0
| 0
| 2
| 3.4453
| 209.0014
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 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
|
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I
|
3,741
| 12.949494
| 12.949494
| 0.031563
| -1.256091
| 0.139865
| 791.115
| 766.923
| 790.869759
| 180
| 0
| 0.253135
| -0.394544
| 0.394544
| 0.253135
| 0.875
| 1.375
| 1.8125
| 126.914741
| 10.059133
| 2.315323
| -2.282809
| 2.378371
| -2.403191
| 14.115502
| -0.116546
| 2.741271
| 3.743479
| 855.49417
| 24.585057
| 16.939261
| 23.411756
| 15.008544
| 9.247942
| 12.484189
| 6.532505
| 9.768752
| 4.108352
| 7.287656
| 2.553586
| 7.281909
| -0.38
| 4,788,183.740349
| 29.651626
| 14.119001
| 7.56806
| 224.911516
| 41.066124
| 0
| 0
| 5.90718
| 11.814359
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 67.772612
| 23.583432
| 62.527989
| 39.916249
| 91.181537
| 0
| 10.633577
| 0
| 19.13167
| 44.354825
| 21.83745
| 0
| 0
| 15.533487
| 5.687386
| 0
| 67.772612
| 94.917024
| 4.794537
| 10.710547
| 27.639715
| 0
| 0
| 0
| 0
| 179.66
| 43.143236
| 29.703194
| 0
| 46.625623
| 7.140365
| 0
| 11.823647
| 0
| 67.772612
| 10.633577
| 10.213055
| 0.919764
| 5.559421
| 39.356824
| 51.753064
| 0.353634
| -1.716819
| 0
| -2.43819
| -0.761033
| 0
| 0.5
| 32
| 7
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 7
| 14
| 11
| 0
| 0
| 0
| 1
| -0.9884
| 140.5574
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I
|
3,742
| 10.420375
| 10.420375
| 0.182389
| -0.754369
| 0.777085
| 189.214
| 178.126
| 189.078979
| 72
| 0
| 0.303179
| -0.481222
| 0.481222
| 0.303179
| 1.357143
| 2.142857
| 2.928571
| 16.365133
| 10.094531
| 2.039675
| -1.946113
| 2.181485
| -1.960076
| 5.830709
| -0.136463
| 2.577165
| 2.29077
| 459.0104
| 9.966255
| 7.656427
| 7.656427
| 6.770857
| 4.539538
| 4.539538
| 3.253236
| 3.253236
| 2.283123
| 2.283123
| 1.580054
| 1.580054
| -1.77
| 2,461.192503
| 8.811833
| 3.53637
| 1.61503
| 81.37281
| 10.090506
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 18.199101
| 18.05064
| 23.52059
| 0
| 9.901065
| 16.87223
| 0
| 4.983979
| 0
| 12.841643
| 0
| 36.025763
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 11.215359
| 0
| 11.984273
| 30.462312
| 0
| 10.902925
| 0
| 53.09
| 5.969305
| 4.794537
| 0
| 6.420822
| 6.420822
| 16.466376
| 0
| 0
| 30.462312
| 4.983979
| 5.106527
| 0
| 0
| 13.539332
| 9.693379
| 2.135082
| -0.754369
| 7.905622
| 2.64762
| 0
| 0
| 0.181818
| 14
| 2
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 3
| 3
| 0
| 0
| 0
| 2
| 2.1851
| 54.2555
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
|
3,743
| 12.205541
| 12.205541
| 0.049815
| -0.049815
| 0.719754
| 280.323
| 264.195
| 280.109944
| 106
| 0
| 0.192821
| -0.490877
| 0.490877
| 0.192821
| 1
| 1.761905
| 2.47619
| 16.488366
| 10.118306
| 2.081094
| -2.098821
| 2.246637
| -2.058997
| 5.795817
| 0.242252
| 2.468318
| 2.146952
| 816.736205
| 14.819626
| 11.998248
| 11.998248
| 10.13103
| 6.932967
| 6.932967
| 5.165498
| 5.165498
| 3.130731
| 3.130731
| 2.22556
| 2.22556
| -2.55
| 73,210.32591
| 13.433854
| 5.444483
| 2.817473
| 122.344872
| 9.154014
| 17.092779
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 25.980209
| 17.696186
| 11.490191
| 9.154014
| 10.969244
| 0
| 0
| 0
| 19.951441
| 0
| 64.820631
| 0
| 17.073211
| 10.165653
| 0
| 5.749512
| 0
| 6.103966
| 0
| 0
| 13.847474
| 63.808992
| 0
| 22.292943
| 0
| 39.44
| 0
| 4.794537
| 0
| 11.532757
| 22.479004
| 5.563451
| 6.066367
| 18.199101
| 44.17931
| 0
| 9.154014
| 11.516596
| 0
| 12.205541
| 0.560914
| 1.372578
| 1.264499
| 16.41959
| 0.075443
| 3.918173
| 0
| 0.166667
| 21
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 4.2472
| 83.684
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3
|
3,744
| 12.584593
| 12.584593
| 0.002118
| -0.572452
| 0.666103
| 332.464
| 302.224
| 332.22202
| 132
| 0
| 0.315556
| -0.461346
| 0.461346
| 0.315556
| 1.208333
| 1.791667
| 2.291667
| 16.545115
| 9.938015
| 2.534003
| -2.493113
| 2.436514
| -2.619802
| 5.780608
| -0.967649
| 2.740209
| 1.664558
| 557.50651
| 17.319626
| 15.01996
| 15.01996
| 11.462581
| 9.182461
| 9.182461
| 7.876699
| 7.876699
| 6.541156
| 6.541156
| 4.819631
| 4.819631
| -1.39
| 286,965.627287
| 17.433592
| 6.84875
| 2.975538
| 144.568037
| 14.326421
| 12.021872
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 19.410926
| 25.683286
| 31.780076
| 19.120958
| 5.969305
| 0
| 0
| 0
| 69.678156
| 13.654554
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 53.442906
| 9.5314
| 0
| 51.012118
| 30.331835
| 0
| 0
| 0
| 46.53
| 5.917906
| 9.901065
| 0
| 18.680154
| 18.125522
| 22.888126
| 12.841643
| 0
| 30.331835
| 20.895146
| 4.736863
| 6.96493
| 0
| 12.584593
| 9.647626
| 0.825538
| -0.856017
| 11.214244
| 4.357741
| 4.39474
| 2.366605
| 0.65
| 24
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 5
| 0
| 2
| 2
| 3
| 2.8541
| 93.5132
| 0
| 1
| 1
| 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
| 1
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
|
3,745
| 12.561579
| 12.561579
| 0.029123
| -0.029123
| 0.719754
| 280.323
| 264.195
| 280.109944
| 106
| 0
| 0.199993
| -0.490877
| 0.490877
| 0.199993
| 1.047619
| 1.809524
| 2.52381
| 16.488327
| 10.058812
| 2.096456
| -2.09675
| 2.229821
| -2.069929
| 5.820903
| 0.242236
| 2.476317
| 2.120978
| 816.736205
| 14.819626
| 11.998248
| 11.998248
| 10.147867
| 6.92587
| 6.92587
| 5.169099
| 5.169099
| 3.202651
| 3.202651
| 2.271088
| 2.271088
| -2.55
| 75,567.304552
| 13.433854
| 5.444483
| 2.676445
| 122.344872
| 9.154014
| 17.595695
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 31.54366
| 6.066367
| 17.053642
| 9.154014
| 10.969244
| 0
| 0
| 0
| 19.951441
| 0
| 65.017427
| 0
| 16.876415
| 10.165653
| 0
| 5.749512
| 0
| 6.103966
| 0
| 0
| 13.847474
| 64.005788
| 0
| 22.096147
| 0
| 39.44
| 0
| 4.794537
| 0
| 11.532757
| 22.282208
| 5.563451
| 6.263163
| 18.199101
| 44.17931
| 0
| 9.154014
| 11.235255
| 0
| 12.561579
| 0.562462
| 1.937651
| 0.701955
| 14.825696
| 1.594313
| 3.914423
| 0
| 0.166667
| 21
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 4.2472
| 83.684
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
|
3,746
| 11.347731
| 11.347731
| 0.1425
| -0.1425
| 0.672265
| 179.223
| 166.119
| 179.105862
| 70
| 0
| 0.264991
| -0.287212
| 0.287212
| 0.264991
| 1.384615
| 2
| 2.538462
| 16.153188
| 10.249364
| 2.02753
| -2.086832
| 1.937693
| -2.41108
| 5.930875
| 0.092734
| 2.153613
| 2.497784
| 271.44812
| 9.681798
| 7.742213
| 7.742213
| 6.198377
| 4.157915
| 4.157915
| 2.989051
| 2.989051
| 1.416884
| 1.416884
| 0.785342
| 0.785342
| -1.42
| 895.903098
| 9.666356
| 4.567743
| 3.208672
| 77.342202
| 0
| 0
| 0
| 0
| 5.90718
| 0
| 15.204307
| 5.425791
| 0
| 0
| 0
| 25.980209
| 23.998979
| 0
| 4.794537
| 5.90718
| 0
| 15.835561
| 0
| 19.889315
| 0
| 30.089873
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 16.932999
| 0
| 0
| 24.205463
| 24.526421
| 0
| 0
| 0
| 54.02
| 0
| 4.794537
| 0
| 11.949021
| 5.563451
| 0
| 0
| 24.526421
| 13.847474
| 15.835561
| 0
| 0
| 0
| 15.170335
| 0
| 6.005583
| -0.1425
| 3.555636
| 3.175174
| 3.902438
| 0
| 0.333333
| 13
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 1
| 0.7244
| 49.9749
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)NNC(=O)C1=CC=NC=C1
|
3,747
| 13.360507
| 13.360507
| 0.201511
| -0.479614
| 0.586744
| 428.54
| 400.316
| 428.23246
| 164
| 0
| 0.255681
| -0.293991
| 0.293991
| 0.255681
| 1.03125
| 1.78125
| 2.46875
| 16.157712
| 9.96907
| 2.48726
| -2.225292
| 2.398838
| -2.401716
| 6.079013
| -0.130988
| 3.57549
| 1.383609
| 1,113.598605
| 21.968045
| 18.419973
| 18.419973
| 15.699439
| 11.529244
| 11.529244
| 8.739491
| 8.739491
| 6.601482
| 6.601482
| 4.87604
| 4.87604
| -3.35
| 44,096,039.757309
| 20.547005
| 8.648957
| 3.720411
| 187.503378
| 0
| 11.374545
| 0
| 5.824404
| 5.90718
| 0
| 14.686852
| 0
| 5.213385
| 10.197364
| 74.717139
| 41.166204
| 11.984273
| 6.544756
| 4.794537
| 11.7428
| 0
| 25.524044
| 4.992405
| 63.95317
| 0
| 54.094388
| 0
| 22.514759
| 0
| 0
| 0
| 0
| 42.805768
| 11.339294
| 0
| 57.43294
| 53.523341
| 0
| 22.514759
| 0
| 87.13
| 5.538925
| 4.794537
| 0
| 5.90718
| 12.369161
| 73.035177
| 0
| 0
| 23.099011
| 57.879706
| 4.992405
| 0
| 0
| 20.298826
| 14.466062
| 3.68808
| 1.753601
| 16.440255
| 7.011854
| 2.757988
| 0
| 0.4
| 32
| 1
| 7
| 1
| 1
| 2
| 2
| 1
| 3
| 5
| 1
| 7
| 7
| 1
| 0
| 1
| 5
| 4.7774
| 123.7587
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 5
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
|
3,748
| 13.581173
| 13.581173
| 0.095133
| -1.863974
| 0.355956
| 586.689
| 548.385
| 586.279135
| 226
| 0
| 0.414728
| -0.458198
| 0.458198
| 0.414728
| 1.069767
| 1.837209
| 2.55814
| 16.557199
| 9.856923
| 2.45191
| -2.393221
| 2.404968
| -2.483057
| 5.900349
| -0.17184
| 3.406014
| 1.163284
| 1,685.119955
| 29.87974
| 24.856449
| 24.856449
| 20.817049
| 15.654706
| 15.654706
| 12.23591
| 12.23591
| 9.965617
| 9.965617
| 7.470644
| 7.470644
| -3.76
| 8,813,764,337.667715
| 28.036227
| 10.749004
| 4.534533
| 249.755563
| 28.947172
| 12.356394
| 5.601051
| 0
| 5.559267
| 12.062545
| 4.794537
| 14.573053
| 0
| 0
| 20.268296
| 81.443362
| 35.644481
| 29.012765
| 24.169328
| 22.96547
| 0
| 19.350898
| 0
| 83.587756
| 26.179026
| 56.873078
| 0
| 17.137368
| 10.29613
| 4.794537
| 5.749512
| 0
| 68.740837
| 34.704911
| 0
| 74.62621
| 29.060005
| 0
| 22.290781
| 0
| 114.2
| 11.570356
| 19.490139
| 0
| 24.680211
| 60.361202
| 34.871471
| 32.351978
| 23.623571
| 17.032644
| 11.823647
| 14.457704
| 12.71627
| 0
| 48.533878
| 12.035384
| 2.384836
| -0.2656
| 7.767862
| 6.261552
| 7.649151
| 0
| 0.515152
| 43
| 1
| 10
| 0
| 4
| 4
| 1
| 2
| 3
| 9
| 1
| 10
| 4
| 0
| 2
| 2
| 7
| 4.0911
| 159.9458
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
|
3,749
| 11.625644
| 11.625644
| 0.056914
| -1.04535
| 0.145994
| 486.737
| 436.337
| 486.37091
| 198
| 0
| 0.145205
| -0.396376
| 0.396376
| 0.145205
| 1.2
| 1.885714
| 2.485714
| 16.294326
| 9.53112
| 2.545081
| -2.542377
| 2.549567
| -2.563554
| 5.735767
| -0.146308
| 2.803037
| 2.283285
| 857.208911
| 26.440947
| 23.232652
| 23.232652
| 16.373393
| 13.481064
| 13.481064
| 12.062493
| 12.062493
| 9.621722
| 9.621722
| 6.56674
| 6.56674
| -1.49
| 23,211,617.000458
| 29.738458
| 12.16552
| 6.263352
| 213.461663
| 15.319582
| 6.286161
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 61.794606
| 95.464607
| 17.939778
| 12.207933
| 20.114119
| 6.286161
| 0
| 0
| 28.583699
| 99.012963
| 13.213764
| 46.596499
| 0
| 0
| 0
| 0
| 0
| 0
| 40.420557
| 4.794537
| 28.583699
| 93.411912
| 46.596499
| 0
| 0
| 0
| 77.76
| 11.016041
| 20.114119
| 0
| 24.54666
| 49.513025
| 24.700908
| 11.146209
| 0
| 13.847474
| 58.922766
| 0
| 0
| 0
| 11.625644
| 31.705545
| 2.773574
| 0.921763
| 0
| 14.919382
| 14.970759
| 0
| 0.709677
| 35
| 3
| 4
| 2
| 0
| 2
| 0
| 0
| 0
| 4
| 3
| 4
| 10
| 1
| 0
| 1
| 2
| 6.3252
| 144.8904
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC=C(C(C1(C)C)C=CC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)CO)C)C
|
3,750
| 5.994742
| 5.994742
| 0.040317
| 0.040317
| 0.81381
| 256.096
| 249.04
| 255.007851
| 82
| 0
| 0.224876
| -0.367629
| 0.367629
| 0.224876
| 0.9375
| 1.5625
| 2.1875
| 35.496787
| 10.185393
| 2.091386
| -2.041446
| 2.280226
| -2.03924
| 6.347544
| 1.086428
| 2.199469
| 2.617551
| 523.167709
| 11.706742
| 7.984321
| 9.496179
| 7.558551
| 4.284989
| 5.040918
| 2.999583
| 3.843219
| 1.839313
| 2.403998
| 1.198675
| 1.572842
| -1.59
| 4,025.027912
| 10.912299
| 4.112336
| 2.150428
| 101.433755
| 11.467335
| 0
| 5.824404
| 11.896679
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 23.20188
| 18.199101
| 10.586085
| 5.022633
| 0
| 35.098558
| 0
| 14.951936
| 0
| 0
| 11.467335
| 28.244368
| 0
| 11.387856
| 11.467335
| 11.896679
| 0
| 23.20188
| 14.951936
| 0
| 0
| 0
| 18.199101
| 10.045267
| 11.387856
| 0
| 90.71
| 0
| 0
| 0
| 11.896679
| 21.433123
| 0
| 0
| 18.199101
| 0
| 14.951936
| 34.669215
| 0
| 11.848713
| 11.546479
| 0.991995
| 11.497999
| 0.383874
| 4.953162
| 0
| 0
| 0
| 0
| 16
| 4
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 2
| 7
| 1
| 0
| 0
| 0
| 2
| 2.0098
| 64.1078
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl
|
3,751
| 12.946917
| 12.946917
| 0.525642
| -1.484341
| 0.740782
| 349.386
| 330.234
| 349.131408
| 132
| 0
| 0.172434
| -0.384179
| 0.384179
| 0.172434
| 0.807692
| 1.384615
| 2.115385
| 16.300031
| 9.705494
| 2.497574
| -2.341864
| 2.389733
| -2.506189
| 6.084239
| -0.149252
| 2.984018
| 1.800941
| 991.673541
| 18.421921
| 14.241041
| 14.241041
| 12.502908
| 8.529092
| 8.529092
| 6.772933
| 6.772933
| 5.249067
| 5.249067
| 3.958794
| 3.958794
| -2.76
| 1,188,295.714092
| 16.694677
| 6.196235
| 2.397759
| 150.049569
| 14.780154
| 12.207933
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 48.530937
| 17.19327
| 24.14744
| 11.835812
| 19.802129
| 22.469415
| 0
| 4.5671
| 7.047672
| 24.043745
| 0
| 71.92105
| 0
| 0
| 0
| 0
| 0
| 0
| 38.554577
| 16.636746
| 0
| 22.962715
| 60.794147
| 0
| 10.902925
| 0
| 79.53
| 35.610235
| 19.802129
| 0
| 0
| 11.126903
| 10.902925
| 0
| 36.528679
| 35.88024
| 0
| 0
| 1.851992
| 0
| 25.786227
| 22.087047
| 2.002688
| -3.155529
| 16.126907
| -1.209789
| 0
| 1.84379
| 0.238095
| 26
| 2
| 5
| 1
| 0
| 1
| 2
| 1
| 3
| 5
| 2
| 5
| 2
| 1
| 0
| 1
| 4
| 1.9193
| 96.8706
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(C2=CC=CC=C21)C3C(C(=O)C(C(C3=O)O)C4=CC=CC=C4)O
|
3,752
| 12.626448
| 12.626448
| 0.4789
| -1.486573
| 0.891479
| 326.348
| 308.204
| 326.115424
| 124
| 0
| 0.172353
| -0.496768
| 0.496768
| 0.172353
| 0.75
| 1.208333
| 1.666667
| 16.465358
| 9.706046
| 2.490253
| -2.344352
| 2.365796
| -2.506241
| 6.067865
| -0.149298
| 2.618298
| 1.950112
| 738.112281
| 17.26722
| 13.124726
| 13.124726
| 11.540913
| 7.667787
| 7.667787
| 5.833598
| 5.833598
| 4.461148
| 4.461148
| 3.172399
| 3.172399
| -2.5
| 316,499.8251
| 16.361023
| 6.549149
| 2.723753
| 139.062318
| 14.949918
| 17.957445
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 42.464569
| 23.259637
| 0
| 18.94561
| 24.538992
| 11.56649
| 0
| 0
| 0
| 24.043745
| 7.109798
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 41.097275
| 9.589074
| 0
| 22.962715
| 54.597304
| 0
| 0
| 0
| 83.83
| 35.610235
| 19.802129
| 0
| 0
| 16.876415
| 0
| 7.109798
| 54.597304
| 0
| 0
| 4.736863
| 5.063579
| 0
| 25.228095
| 20.830005
| 1.002586
| -2.608944
| 15.093217
| -2.963053
| 0
| 1.521183
| 0.263158
| 24
| 2
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 2
| 5
| 3
| 1
| 0
| 1
| 3
| 1.4362
| 86.9456
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
|
COC1=CC=C(C=C1)C2C(C(=O)C(C(C2=O)O)C3=CC=CC=C3)O
|
3,753
| 12.428253
| 12.428253
| 0.083608
| -1.721468
| 0.122643
| 569.609
| 526.265
| 569.290822
| 228
| 0
| 0.249972
| -0.387541
| 0.387541
| 0.249972
| 1.025641
| 1.666667
| 2.25641
| 16.721141
| 9.829534
| 2.527274
| -2.490737
| 2.322108
| -2.697355
| 5.806402
| -0.330012
| 2.887094
| 1.839343
| 811.394
| 29.231322
| 21.815118
| 21.815118
| 18.264494
| 12.789926
| 12.789926
| 10.502038
| 10.502038
| 7.495958
| 7.495958
| 5.222676
| 5.222676
| -1.13
| 192,017,100.411481
| 32.385388
| 13.2348
| 6.854916
| 224.680278
| 82.527723
| 60.536748
| 12.580053
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 20.392231
| 19.131354
| 18.690564
| 59.487681
| 5.90718
| 0
| 10.633577
| 17.201002
| 104.586883
| 26.744067
| 0
| 0
| 0
| 27.83458
| 0
| 0
| 0
| 159.639262
| 23.741989
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 297.72
| 97.149504
| 40.540229
| 0
| 26.117216
| 0
| 0
| 13.971409
| 0
| 0
| 10.633577
| 36.148454
| 22.723028
| 0
| 12.428253
| 78.54824
| 15.752574
| -0.85653
| -2.915937
| -16.25354
| 0.633671
| 1.523575
| 0.954545
| 39
| 15
| 17
| 1
| 2
| 3
| 0
| 0
| 0
| 16
| 12
| 17
| 9
| 1
| 2
| 3
| 3
| -7.5244
| 130.2912
| 0
| 7
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O
|
3,754
| 12.003541
| 12.003541
| 0.099599
| -0.199444
| 0.728702
| 235.674
| 225.594
| 235.05124
| 82
| 0
| 0.226776
| -0.394217
| 0.394217
| 0.226776
| 1.5625
| 2.3125
| 3.0625
| 35.495705
| 9.922229
| 2.340562
| -2.196103
| 2.322433
| -2.277907
| 6.507418
| 0.101932
| 2.600746
| 2.401846
| 580.295301
| 11.447229
| 8.749554
| 9.505483
| 7.609061
| 5.042864
| 5.420828
| 4.025959
| 4.403923
| 3.052047
| 3.434654
| 2.319941
| 2.560015
| -1.55
| 6,845.163935
| 9.660078
| 2.979955
| 0.99757
| 97.403866
| 10.300767
| 11.390967
| 0
| 5.783245
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 11.60094
| 11.984273
| 25.352723
| 10.743971
| 4.794537
| 23.09587
| 0
| 4.5671
| 17.773744
| 6.420822
| 6.544756
| 33.747
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 22.606786
| 13.468494
| 0
| 21.615368
| 21.918574
| 0
| 0
| 0
| 60.38
| 0
| 4.794537
| 0
| 11.480284
| 22.982656
| 17.547725
| 0
| 0
| 17.811615
| 4.992405
| 17.334607
| 1.809552
| 6.06472
| 16.365393
| 0.295972
| 9.09119
| -0.199444
| 0
| 2.809566
| 0.697894
| 1.842935
| 0.272727
| 16
| 2
| 4
| 1
| 1
| 2
| 0
| 1
| 1
| 4
| 1
| 5
| 0
| 0
| 0
| 0
| 3
| 0.9757
| 61.9179
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C2CCN=C3C2=C1C(=O)C(=C3Cl)N
|
3,755
| 13.119221
| 13.119221
| 0.178703
| -2.222042
| 0.316073
| 480.466
| 452.242
| 480.163162
| 186
| 0
| 0.347712
| -0.466789
| 0.466789
| 0.347712
| 1.176471
| 1.852941
| 2.470588
| 16.623327
| 9.375245
| 2.852769
| -2.673371
| 2.720856
| -2.799836
| 5.958884
| -0.29765
| 3.079807
| 1.796008
| 1,020.386559
| 24.955301
| 19.217993
| 19.217993
| 15.882677
| 11.248744
| 11.248744
| 10.379642
| 10.379642
| 9.124764
| 9.124764
| 7.990844
| 7.990844
| -2.34
| 31,952,091.369918
| 23.404132
| 7.094265
| 2.404416
| 194.532189
| 34.267034
| 18.311899
| 5.783245
| 11.705017
| 0
| 17.907916
| 9.589074
| 9.589074
| 0
| 0
| 12.496842
| 25.338485
| 23.671624
| 25.738552
| 53.445183
| 23.691161
| 0
| 0
| 28.583699
| 63.312916
| 13.71668
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 88.848305
| 38.125601
| 28.583699
| 27.192033
| 11.649125
| 0
| 0
| 0
| 165.89
| 88.395743
| 34.497731
| 0
| 13.027704
| 5.573105
| 14.033535
| 6.07602
| 13.847474
| 0
| 0
| 18.947452
| 21.984064
| 0
| 50.892832
| 34.03898
| -4.232153
| -6.117362
| 0
| -6.103566
| 4.211788
| 1.075416
| 0.73913
| 34
| 3
| 11
| 3
| 2
| 5
| 0
| 0
| 0
| 11
| 3
| 11
| 2
| 2
| 2
| 4
| 5
| -1.3442
| 108.5444
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
|
3,756
| 11.909028
| 11.909028
| 0.314909
| -0.335642
| 0.781641
| 222.248
| 208.136
| 222.111676
| 86
| 0
| 0.331978
| -0.338721
| 0.338721
| 0.331978
| 1.4375
| 2.125
| 2.75
| 16.161358
| 10.205836
| 2.126768
| -2.098888
| 2.037576
| -2.384939
| 5.682247
| 0.499942
| 2.694122
| 2.859441
| 632.28694
| 11.869879
| 9.519945
| 9.519945
| 7.519745
| 5.149546
| 5.149546
| 4.252339
| 4.252339
| 2.459056
| 2.459056
| 1.705042
| 1.705042
| -1.85
| 5,116.136821
| 10.660625
| 3.622232
| 1.461383
| 91.54887
| 4.983979
| 5.516701
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 13.847474
| 5.917906
| 13.592428
| 6.32732
| 0
| 11.163878
| 0
| 19.102156
| 12.965578
| 20.392231
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.102156
| 13.592428
| 5.917906
| 13.847474
| 15.916394
| 0
| 11.163878
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 23.62654
| 4.5671
| 17.942092
| 0
| 13.847474
| 9.967957
| 0
| 2.625787
| 0
| 30.429527
| 0
| 0.153108
| 0.314909
| 0
| 1.43287
| 4.569818
| 1.473981
| 0.5
| 16
| 1
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 1
| 6
| 2
| 0
| 0
| 0
| 2
| 0.0793
| 60.4327
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
|
3,757
| 11.552106
| 11.552106
| 0.266724
| -0.30761
| 0.780777
| 231.255
| 218.151
| 231.100777
| 88
| 0
| 0.287061
| -0.360911
| 0.360911
| 0.287061
| 1.352941
| 2.117647
| 2.764706
| 16.460164
| 10.211255
| 2.089575
| -2.044697
| 2.004165
| -2.364677
| 5.912442
| 0.092276
| 2.771744
| 1.811845
| 493.461665
| 12.087576
| 9.434919
| 9.434919
| 8.25402
| 5.25957
| 5.25957
| 3.616079
| 3.616079
| 2.197861
| 2.197861
| 1.359843
| 1.359843
| -2.14
| 11,452.846198
| 11.348512
| 5.267646
| 3.154499
| 98.78004
| 4.523095
| 5.760247
| 5.693928
| 0
| 5.90718
| 0
| 10.220329
| 5.425791
| 0
| 0
| 35.488499
| 12.487189
| 12.611123
| 0
| 9.317632
| 5.90718
| 0
| 16.008246
| 0
| 13.468494
| 0
| 53.415829
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 11.063843
| 6.544756
| 6.923737
| 21.812164
| 40.921297
| 0
| 0
| 0
| 67.16
| 0
| 4.794537
| 0
| 11.601108
| 12.305004
| 5.563451
| 0
| 12.990104
| 30.331835
| 16.008246
| 4.523095
| 4.811627
| 0
| 11.552106
| 3.61431
| 6.731191
| 0.301843
| 11.359368
| 0
| 2.296221
| 0
| 0.166667
| 17
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 5
| 4
| 0
| 0
| 0
| 2
| 1.41762
| 61.9879
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2
|
3,758
| 6.367262
| 6.367262
| 0.26074
| -0.313605
| 0.461691
| 416.135
| 402.023
| 413.986024
| 130
| 0
| 0.102253
| -0.36681
| 0.36681
| 0.102253
| 1
| 1.76
| 2.4
| 35.499021
| 10.094597
| 2.18021
| -2.208035
| 2.321252
| -2.125974
| 6.357617
| 0.028103
| 3.064299
| 1.857108
| 832.037333
| 17.81119
| 13.00225
| 16.025965
| 12.041714
| 7.495191
| 9.007049
| 5.425171
| 7.083207
| 3.735754
| 5.006398
| 2.443814
| 3.480557
| -1.23
| 599,588.301611
| 18.557796
| 8.434163
| 4.688935
| 165.605808
| 9.303963
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 58.536494
| 24.265468
| 43.611123
| 19.478958
| 4.736863
| 46.40376
| 0
| 9.551078
| 0
| 19.255605
| 0
| 86.336646
| 0
| 0
| 0
| 0
| 0
| 46.40376
| 9.551078
| 17.888501
| 0
| 17.230869
| 55.11921
| 20.090533
| 0
| 0
| 27.05
| 0
| 0
| 0
| 12.710848
| 26.63529
| 11.126903
| 0
| 42.855999
| 16.83031
| 4.983979
| 51.140623
| 8.045336
| 24.832039
| 4.063054
| 2.249368
| 1.578234
| 0
| 10.715192
| 4.988751
| 0.805803
| 0
| 0.166667
| 25
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 7
| 6
| 0
| 0
| 0
| 3
| 6.4548
| 102.681
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
|
3,759
| 12.647824
| 12.647824
| 0.033856
| -0.699065
| 0.488213
| 420.461
| 396.269
| 420.157288
| 160
| 0
| 0.189091
| -0.507822
| 0.507822
| 0.189091
| 1.032258
| 1.774194
| 2.451613
| 16.494679
| 9.916097
| 2.348028
| -2.285744
| 2.530833
| -2.150725
| 5.838404
| 0.237454
| 2.657899
| 2.060838
| 1,270.059419
| 22.446865
| 17.814944
| 17.814944
| 14.667612
| 9.999564
| 9.999564
| 8.216997
| 8.216997
| 5.224653
| 5.224653
| 3.758518
| 3.758518
| -3.67
| 6,838,618.878802
| 20.596647
| 7.541335
| 3.542543
| 179.251586
| 24.473596
| 46.18596
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 17.222229
| 52.324525
| 17.696186
| 11.126903
| 24.473596
| 0
| 0
| 0
| 0
| 40.219737
| 0
| 68.913948
| 0
| 45.645445
| 10.165653
| 0
| 22.998047
| 0
| 15.319582
| 6.420822
| 0
| 44.925818
| 56.775406
| 0
| 22.647398
| 0
| 100.13
| 6.103966
| 20.114119
| 0
| 45.985298
| 22.636662
| 11.146209
| 18.199101
| 6.066367
| 39.846989
| 0
| 9.154014
| 12.102532
| 0
| 12.647824
| 31.99222
| 2.7439
| 0.335105
| 5.870759
| 3.201905
| 7.605756
| 0
| 0.24
| 31
| 3
| 6
| 1
| 2
| 3
| 1
| 0
| 1
| 6
| 3
| 6
| 3
| 0
| 0
| 0
| 4
| 5.4368
| 117.9654
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C2=C(C3=C(C4=C(C=C(C=C4)O)OC3C=C(C)C)OC2=CC1=O)O)O)C
|
3,760
| 10.189259
| 10.189259
| 0.070423
| -0.700093
| 0.59222
| 239.315
| 218.147
| 239.152144
| 96
| 0
| 0.157262
| -0.50426
| 0.50426
| 0.157262
| 1.176471
| 1.823529
| 2.294118
| 16.303643
| 9.989884
| 2.200636
| -2.251677
| 2.290611
| -2.383766
| 5.410077
| 0.120895
| 2.28135
| 2.852399
| 365.682249
| 12.999636
| 10.512849
| 10.512849
| 7.951596
| 5.912861
| 5.912861
| 4.529098
| 4.529098
| 2.709357
| 2.709357
| 1.817149
| 1.817149
| -1.26
| 4,813.649063
| 13.803532
| 5.887784
| 3.610932
| 101.918561
| 20.636371
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.837579
| 24.117007
| 12.083682
| 6.103966
| 15.319582
| 0
| 0
| 5.316789
| 0
| 45.379681
| 0
| 23.762553
| 0
| 11.499024
| 5.316789
| 0
| 11.499024
| 0
| 27.403264
| 0
| 0
| 38.859451
| 18.199101
| 0
| 0
| 0
| 72.72
| 6.103966
| 15.319582
| 0
| 23.582705
| 5.563451
| 6.420822
| 12.132734
| 6.066367
| 20.771212
| 5.316789
| 0
| 0
| 0
| 0
| 32.080248
| 0.5975
| -0.382623
| 4.601527
| 0.078662
| 6.024686
| 0
| 0.538462
| 17
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 4
| 5
| 0
| 0
| 0
| 1
| 1.9078
| 67.0821
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C
|
3,761
| 11.219213
| 11.219213
| 2.921682
| -4.946443
| 0.472871
| 184.491
| 182.475
| 183.971433
| 62
| 0
| 0.42843
| -0.293544
| 0.42843
| 0.293544
| 1.2
| 1.6
| 1.7
| 35.495762
| 10.695384
| 2.405001
| -2.121453
| 2.263938
| -2.273934
| 6.197368
| -0.245593
| 1.602158
| 3.734824
| 101.556411
| 8.361807
| 4.330736
| 5.086665
| 4.337223
| 1.98168
| 2.418116
| 1.254395
| 1.650787
| 0.479693
| 0.829998
| 0.167467
| 0.245228
| -0.1
| 76.903591
| 9.9
| 3.337834
| 3.837557
| 57.713624
| 0
| 0
| 0
| 5.563148
| 0
| 12.787804
| 4.736863
| 0
| 21.952075
| 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
| 58.597099
| 4.324691
| 0
| 0
| -2.9375
| 0
| 0
| -4.946443
| -3.510069
| 0
| 1
| 10
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 7
| 2
| 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(F)(F)F)(OC(F)F)Cl
|
3,762
| 12.450133
| 12.450133
| 0.111488
| -0.111488
| 0.775103
| 268.268
| 256.172
| 268.073559
| 100
| 0
| 0.199993
| -0.507966
| 0.507966
| 0.199993
| 1.1
| 1.85
| 2.55
| 16.465882
| 10.055357
| 2.09362
| -2.043014
| 2.235224
| -2.041697
| 5.821756
| 0.414068
| 2.482774
| 2.209024
| 815.994751
| 14.11252
| 10.790761
| 10.790761
| 9.685872
| 6.078006
| 6.078006
| 4.387465
| 4.387465
| 3.160084
| 3.160084
| 2.075862
| 2.075862
| -2.75
| 49,486.652699
| 12.292334
| 4.735394
| 2.010112
| 114.409222
| 14.260541
| 23.345207
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 29.82892
| 6.066367
| 18.059473
| 14.260541
| 10.969244
| 0
| 0
| 0
| 0
| 7.109798
| 58.95106
| 0
| 22.625927
| 10.165653
| 0
| 11.499024
| 0
| 12.216325
| 0
| 0
| 0
| 57.939421
| 0
| 22.096147
| 0
| 59.67
| 0
| 9.901065
| 0
| 11.178302
| 27.845659
| 0
| 18.395897
| 37.441633
| 0
| 0
| 9.154014
| 10.608645
| 0
| 12.450133
| 9.783506
| 1.535561
| 0.793238
| 11.508901
| 1.427071
| 0
| 1.55961
| 0.0625
| 20
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 4
| 2
| 0
| 0
| 0
| 3
| 3.1742
| 76.1368
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
|
3,763
| 10.258287
| 10.258287
| 0.53588
| -0.781019
| 0.520549
| 127.143
| 118.071
| 127.063329
| 50
| 0
| 0.330827
| -0.477881
| 0.477881
| 0.330827
| 1.777778
| 2.555556
| 2.888889
| 16.365814
| 10.120112
| 2.078543
| -2.083201
| 2.021059
| -2.226045
| 5.86221
| -0.132399
| 1.900373
| 2.565103
| 151.13685
| 6.690234
| 5.054132
| 5.054132
| 4.30453
| 2.935315
| 2.935315
| 1.988639
| 1.988639
| 1.338615
| 1.338615
| 0.816793
| 0.816793
| -0.83
| 129.225339
| 6.292399
| 2.63905
| 1.536009
| 53.374145
| 10.423316
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.07602
| 12.965578
| 12.117861
| 0
| 9.901065
| 5.969305
| 0
| 5.316789
| 0
| 6.420822
| 13.089513
| 11.649125
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 6.420822
| 11.649125
| 0
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 0
| 18.538683
| 6.544756
| 0
| 6.07602
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.258287
| 11.472037
| 0.53588
| -0.781019
| 0
| 2.362269
| 1.48588
| 0
| 0.5
| 9
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| -0.0093
| 33.2055
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC=C1C(=O)O
|
3,764
| 6.300481
| 6.300481
| 0.00527
| -0.604221
| 0.503127
| 401.397
| 386.277
| 397.860608
| 90
| 0
| 0.089111
| -0.121503
| 0.121503
| 0.089111
| 1.466667
| 1.933333
| 2.2
| 79.919764
| 9.980849
| 2.320193
| -2.282384
| 2.372589
| -2.297354
| 9.097188
| 0.559486
| 2.111487
| 4.30926
| 225.197616
| 12.276021
| 8.7956
| 14.23538
| 6.631863
| 4.560009
| 7.666841
| 4.07447
| 8.385612
| 2.236883
| 6.106178
| 0.973687
| 2.362346
| 1.57
| 954.392295
| 16.57
| 6.488504
| 5.628403
| 123.979021
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 50.039763
| 26.689118
| 20.063722
| 4.874172
| 0
| 66.662707
| 0
| 0
| 0
| 41.264636
| 5.33009
| 11.611222
| 0
| 0
| 0
| 0
| 0
| 66.662707
| 19.905608
| 0
| 0
| 26.689118
| 11.611222
| 0
| 0
| 0
| 0
| 4.874172
| 0
| 0
| 9.701346
| 16.783198
| 6.420822
| 0
| 0
| 13.847474
| 38.438823
| 34.80282
| -0.104848
| 25.272766
| -0.604221
| 1.040667
| 0
| 0
| 0
| 1.478156
| 7.750813
| 0
| 0.8
| 15
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 6
| 0
| 0
| 0
| 0
| 5.6725
| 79.252
| 0
| 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
| 1
| 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
|
CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Cl)Br
|
3,765
| 10.749537
| 10.749537
| 0.303333
| -0.303333
| 0.316579
| 137.142
| 130.086
| 137.058912
| 52
| 0
| 0.264783
| -0.290143
| 0.290143
| 0.264783
| 1.5
| 2.1
| 2.6
| 16.151963
| 10.252677
| 1.984717
| -1.949718
| 1.927678
| -2.293493
| 5.929347
| 0.095331
| 2.048167
| 2.852628
| 221.694355
| 7.397341
| 5.242213
| 5.242213
| 4.842535
| 2.753214
| 2.753214
| 1.70935
| 1.70935
| 1.073604
| 1.073604
| 0.586622
| 0.586622
| -1.42
| 237.587417
| 6.69655
| 2.931903
| 1.294592
| 58.037404
| 0
| 0
| 0
| 0
| 5.90718
| 0
| 15.204307
| 5.84267
| 0
| 0
| 0
| 12.132734
| 17.957139
| 0
| 4.794537
| 5.90718
| 0
| 10.40977
| 5.84267
| 0
| 0
| 30.089873
| 0
| 0
| 11.268462
| 0
| 0
| 0
| 10.891158
| 0
| 0
| 10.357989
| 24.526421
| 0
| 0
| 0
| 68.01
| 0
| 4.794537
| 0
| 5.90718
| 5.563451
| 0
| 12.393687
| 12.132734
| 5.425791
| 4.983979
| 5.84267
| 0
| 0
| 14.490796
| 0
| 2.526111
| 4.580779
| 3.171019
| 3.06463
| 0
| 0
| 0
| 10
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| -0.3149
| 35.8906
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CN=CC=C1C(=O)NN
|
3,766
| 11.788475
| 11.788475
| 0.266821
| -1.790325
| 0.322584
| 313.266
| 298.146
| 313.091
| 120
| 0
| 0.335251
| -0.479243
| 0.479243
| 0.335251
| 1.090909
| 1.727273
| 2.318182
| 16.566773
| 9.981591
| 2.464992
| -2.384579
| 2.193435
| -2.651587
| 5.931192
| -0.234949
| 2.518726
| 1.991297
| 540.781239
| 16.275656
| 11.156965
| 11.156965
| 10.413591
| 6.298955
| 6.298955
| 4.621649
| 4.621649
| 3.127273
| 3.127273
| 1.914958
| 1.914958
| -2.11
| 78,020.055564
| 16.263792
| 6.767072
| 3.374378
| 123.8832
| 25.162973
| 18.311899
| 12.331868
| 0
| 5.90718
| 5.969305
| 15.204307
| 10.220329
| 0
| 0
| 0
| 12.132734
| 17.957139
| 0
| 34.752047
| 11.876485
| 0
| 15.835561
| 0
| 30.643767
| 0
| 30.089873
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 67.93034
| 9.5314
| 0
| 10.357989
| 24.526421
| 0
| 0
| 0
| 161.24
| 42.520252
| 24.908657
| 0
| 5.563451
| 0
| 0
| 24.526421
| 0
| 0
| 15.835561
| 9.84339
| 4.931356
| 0
| 26.457033
| 37.752716
| 4.752201
| -2.086669
| 2.876635
| -5.516605
| 0
| 0
| 0.416667
| 22
| 6
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 6
| 10
| 4
| 0
| 1
| 1
| 2
| -2.7918
| 69.1561
| 1
| 3
| 3
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=CC=C1C(=O)NNC2C(C(C(C(O2)C(=O)O)O)O)O
|
3,767
| 11.252677
| 11.252677
| 0.326702
| -4.140158
| 0.460365
| 231.233
| 222.161
| 231.031377
| 82
| 0
| 0.279313
| -0.286407
| 0.286407
| 0.279313
| 1.4
| 2
| 2.533333
| 32.239753
| 10.251882
| 2.06215
| -2.041209
| 1.936341
| -2.398134
| 7.852348
| 0.093623
| 2.168752
| 2.446931
| 430.808336
| 11.311555
| 7.543928
| 8.360425
| 6.988982
| 3.872675
| 5.48184
| 2.593041
| 4.045545
| 1.398998
| 1.908138
| 0.783021
| 1.037591
| -1.51
| 1,847.776283
| 11.564129
| 4.823127
| 4.492973
| 86.240954
| 0
| 5.876788
| 0
| 0
| 16.025307
| 0
| 19.757057
| 5.425791
| 8.417797
| 0
| 0
| 12.132734
| 17.957139
| 0
| 17.765084
| 16.025307
| 0
| 15.835561
| 0
| 0
| 5.876788
| 30.089873
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 29.738493
| 10.118127
| 0
| 10.357989
| 24.526421
| 0
| 0
| 0
| 108.39
| 21.902095
| 13.212334
| 0
| 0
| 5.563451
| 0
| 24.526421
| 0
| 0
| 15.835561
| 4.55275
| 28.911532
| 0
| 14.963705
| 0
| 4.491984
| -1.259123
| 2.925514
| 2.856546
| 0
| -4.140158
| 0.142857
| 15
| 3
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 8
| 4
| 0
| 0
| 0
| 1
| -0.8387
| 51.2545
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CN=CC=C1C(=O)NNCS(=O)(=O)O
|
3,768
| 12.957629
| 12.957629
| 0.031082
| -5.706674
| 0.040405
| 768.526
| 738.286
| 768.130586
| 278
| 0
| 0.478293
| -0.755811
| 0.755811
| 0.478293
| 0.942308
| 1.615385
| 2.326923
| 31.270373
| 10.000589
| 2.495197
| -2.262048
| 2.582438
| -2.465205
| 7.600487
| -0.765422
| 3.754412
| 1.052457
| 2,075.322722
| 37.53444
| 26.280128
| 28.068983
| 24.564988
| 14.964186
| 17.920225
| 11.413144
| 14.414278
| 8.065805
| 10.631915
| 5.495491
| 7.548388
| -4.19
| 259,741,782,948.80988
| 37.563296
| 14.677309
| 7.628276
| 290.757418
| 55.677741
| 47.927304
| 41.97384
| 0
| 19.957778
| 7.822697
| 28.228948
| 23.827615
| 4.5671
| 0
| 0
| 12.132734
| 29.586957
| 19.541084
| 76.331055
| 44.31756
| 0
| 24.503014
| 5.733667
| 49.079601
| 18.947431
| 72.33147
| 0
| 0
| 20.927846
| 5.817863
| 0
| 15.645394
| 111.350522
| 31.961948
| 0
| 38.735231
| 55.641116
| 0
| 11.163878
| 0
| 351.05
| 89.629184
| 48.932104
| 0
| 33.672095
| 0
| 17.091263
| 47.684052
| 0
| 0
| 28.770293
| 25.464808
| 51.964912
| 0
| 63.418164
| 42.205472
| 11.422867
| -1.52947
| 4.07749
| -5.247846
| -1.995392
| -11.205085
| 0.37037
| 52
| 9
| 23
| 0
| 2
| 2
| 0
| 4
| 4
| 20
| 7
| 25
| 13
| 0
| 2
| 2
| 6
| -3.0219
| 164.8278
| 0
| 4
| 4
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
|
3,769
| 12.963546
| 12.963546
| 0.036999
| -5.456674
| 0.039929
| 769.534
| 738.286
| 769.137862
| 278
| 0
| 0.480708
| -0.387419
| 0.480708
| 0.387419
| 0.884615
| 1.519231
| 2.173077
| 31.270373
| 10.000589
| 2.502635
| -2.200529
| 2.60453
| -2.4652
| 7.607561
| -0.765416
| 3.754412
| 1.052457
| 2,075.322722
| 37.53444
| 26.319094
| 28.107948
| 24.564988
| 14.981612
| 17.972502
| 11.434486
| 14.478304
| 8.074017
| 10.67564
| 5.502416
| 7.593286
| -4.19
| 259,741,782,948.80988
| 37.563296
| 14.677309
| 7.628276
| 290.757418
| 51.153994
| 47.927304
| 41.97384
| 0
| 12.135081
| 15.645394
| 28.187647
| 24.082032
| 8.877731
| 0
| 0
| 12.132734
| 29.586957
| 19.541084
| 76.331055
| 44.31756
| 0
| 24.503014
| 5.733667
| 49.079601
| 18.947431
| 72.33147
| 0
| 0
| 16.034435
| 5.817863
| 0
| 15.645394
| 116.243933
| 31.961948
| 0
| 38.735231
| 55.641116
| 0
| 11.163878
| 0
| 348.22
| 89.629184
| 48.932104
| 0
| 33.672095
| 0
| 17.091263
| 47.684052
| 0
| 0
| 24.246545
| 29.988555
| 52.447273
| 0
| 61.164798
| 42.26385
| 11.474304
| -1.508344
| 4.097694
| -5.030765
| -1.905114
| -10.892585
| 0.37037
| 52
| 10
| 23
| 0
| 2
| 2
| 0
| 4
| 4
| 19
| 8
| 25
| 13
| 0
| 2
| 2
| 6
| -2.3899
| 167.0466
| 0
| 4
| 4
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
|
3,770
| 10.548796
| 10.548796
| 0.130787
| -0.14213
| 0.498563
| 128.175
| 116.079
| 128.094963
| 52
| 0
| 0.220127
| -0.369437
| 0.369437
| 0.220127
| 1.444444
| 2
| 2.333333
| 16.146863
| 9.978561
| 2.165856
| -2.182906
| 2.088314
| -2.344822
| 5.761851
| -0.121994
| 1.900373
| 2.312192
| 107.625488
| 6.690234
| 5.391376
| 5.391376
| 4.30453
| 3.305078
| 3.305078
| 2.426643
| 2.426643
| 1.741521
| 1.741521
| 1.106441
| 1.106441
| -0.57
| 129.225339
| 6.548624
| 2.823853
| 1.676857
| 54.609405
| 11.050456
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 25.931156
| 5.917906
| 0
| 4.794537
| 5.90718
| 0
| 5.316789
| 11.651574
| 12.841643
| 13.089513
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 18.996693
| 4.794537
| 5.917906
| 12.841643
| 0
| 0
| 0
| 0
| 55.12
| 0
| 4.794537
| 0
| 11.825086
| 0
| 25.931156
| 0
| 0
| 0
| 5.316789
| 5.733667
| 0
| 0
| 10.548796
| 3.161806
| 5.100463
| -0.011343
| 0
| 1.824074
| 1.876204
| 0
| 0.833333
| 9
| 3
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 1
| 1
| 1
| -0.5287
| 34.7881
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCCC1C(=O)N
|
3,771
| 10.326574
| 10.326574
| 0.091435
| -0.64213
| 0.526443
| 129.159
| 118.071
| 129.078979
| 52
| 0
| 0.306087
| -0.481025
| 0.481025
| 0.306087
| 1.444444
| 2
| 2.333333
| 16.366501
| 9.987902
| 2.184579
| -2.173735
| 2.09844
| -2.310626
| 5.69537
| -0.142046
| 1.900373
| 2.312192
| 107.625488
| 6.690234
| 5.261239
| 5.261239
| 4.30453
| 3.240009
| 3.240009
| 2.362511
| 2.362511
| 1.688393
| 1.688393
| 1.068874
| 1.068874
| -0.57
| 129.225339
| 6.548624
| 2.823853
| 1.676857
| 54.063748
| 10.423316
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 25.931156
| 0
| 5.917906
| 9.901065
| 5.969305
| 0
| 5.316789
| 5.917906
| 12.841643
| 13.089513
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 5.917906
| 12.841643
| 0
| 0
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 5.917906
| 0
| 25.931156
| 0
| 0
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.326574
| 11.616713
| 0
| -0.733565
| 0
| 1.574074
| 1.716204
| 0
| 0.833333
| 9
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 1
| 1
| 1
| 0.0706
| 33.2295
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCCC1C(=O)O
|
3,772
| 11.400123
| 11.400123
| 0.016936
| -0.016936
| 0.70721
| 207.273
| 190.137
| 207.125929
| 82
| 0
| 0.308855
| -0.465125
| 0.465125
| 0.308855
| 1.6
| 2.4
| 3
| 16.540155
| 9.890902
| 2.34981
| -2.130052
| 2.276255
| -2.176961
| 5.741962
| -0.140835
| 2.756301
| 2.064705
| 356.259022
| 10.836499
| 9.271782
| 9.271782
| 7.219545
| 5.488698
| 5.488698
| 4.219416
| 4.219416
| 3.273928
| 3.273928
| 2.283174
| 2.283174
| -1.25
| 4,051.762157
| 10.273987
| 4.088366
| 1.91338
| 90.039308
| 9.303963
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.923737
| 24.974377
| 24.85635
| 12.524788
| 9.5314
| 5.969305
| 0
| 4.5671
| 18.883484
| 19.76538
| 6.606882
| 24.023506
| 0
| 0
| 0
| 0
| 0
| 0
| 17.143287
| 22.999894
| 11.835812
| 19.038487
| 18.329578
| 0
| 0
| 0
| 31.23
| 0
| 4.794537
| 0
| 11.887211
| 12.524788
| 12.841643
| 5.693928
| 0
| 19.310883
| 17.557204
| 4.736863
| 7.216092
| 0
| 11.400123
| 0
| 1.274769
| 0.437694
| 4.142294
| 3.856731
| 2.636667
| 2.035631
| 0.583333
| 15
| 0
| 3
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 0
| 1
| 1
| 2
| 1.7668
| 57.347
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1C(COC1=O)CC2=CC=CN2C
|
3,773
| 12.894221
| 12.894221
| 0.283368
| -0.813681
| 0.713115
| 353.53
| 320.266
| 353.25874
| 140
| 0
| 0.232283
| -0.368604
| 0.368604
| 0.232283
| 0.884615
| 1.269231
| 1.576923
| 16.147887
| 9.707103
| 2.430759
| -2.445752
| 2.368262
| -2.569587
| 5.903706
| -0.949206
| 2.628307
| 2.560828
| 660.002382
| 19.372033
| 16.775229
| 16.775229
| 12.247577
| 9.50696
| 9.50696
| 8.00958
| 8.00958
| 6.281793
| 6.281793
| 3.829691
| 3.829691
| -2.13
| 487,603.42673
| 20.185206
| 8.046693
| 3.681037
| 157.974079
| 10.216698
| 5.41499
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 60.663671
| 38.821852
| 6.420822
| 25.67611
| 9.277568
| 5.90718
| 0
| 0
| 5.733667
| 51.614443
| 13.592428
| 71.790574
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 36.066321
| 10.209528
| 0
| 45.242673
| 60.663671
| 0
| 0
| 0
| 43.09
| 5.41499
| 4.794537
| 0
| 5.90718
| 18.504503
| 22.15469
| 0
| 0
| 60.663671
| 34.742621
| 5.733667
| 0.897517
| 0
| 12.894221
| 0
| 7.198051
| -0.283368
| 20.886555
| 0.68375
| 9.865067
| 2.274874
| 0.434783
| 26
| 2
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 1
| 3
| 8
| 0
| 0
| 0
| 2
| 4.1115
| 108.7988
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C
|
3,774
| 8.055556
| 8.055556
| 0.166667
| -0.166667
| 0.428405
| 60.096
| 52.032
| 60.057515
| 26
| 0
| 0.048348
| -0.393707
| 0.393707
| 0.048348
| 1.5
| 1.5
| 1.5
| 16.263643
| 10.503602
| 1.688227
| -1.798301
| 1.645781
| -1.848437
| 4.204004
| 0.215625
| 0.811278
| 2.32379
| 8
| 3.57735
| 3.024564
| 3.024564
| 1.732051
| 1.412899
| 1.412899
| 1.093748
| 1.093748
| 0
| 0
| 0
| 0
| -0.04
| 3.245112
| 3.96
| 1.297838
| 1,128.96
| 26.263369
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 6.103966
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 19.951441
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.103966
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 8.055556
| 0
| 0
| 0
| -0.166667
| 3.444444
| 0
| 1
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0.3871
| 17.3548
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)O
|
3,775
| 12.18556
| 12.18556
| 0.000453
| -0.526335
| 0.203993
| 424.622
| 380.27
| 424.318875
| 174
| 0
| 0.305545
| -0.462953
| 0.462953
| 0.305545
| 0.933333
| 1.633333
| 2.333333
| 16.541639
| 9.856515
| 2.400863
| -2.218061
| 2.378885
| -2.22303
| 5.778068
| -0.146997
| 2.942654
| 2.304521
| 513.668373
| 22.35516
| 19.353012
| 19.353012
| 14.345443
| 12.069763
| 12.069763
| 9.07762
| 9.07762
| 6.030811
| 6.030811
| 4.341685
| 4.341685
| -1.2
| 2,768,204.904247
| 26.834722
| 15.579314
| 11.261807
| 182.827485
| 14.949918
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 44.759064
| 64.208216
| 19.262465
| 18.311899
| 24.538992
| 11.75255
| 0
| 0
| 11.835812
| 122.553792
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 40.277504
| 14.325937
| 11.835812
| 104.241893
| 12.15204
| 0
| 0
| 0
| 83.83
| 12.207933
| 19.802129
| 0
| 29.692329
| 38.52493
| 25.683286
| 19.262465
| 0
| 25.999515
| 6.923737
| 4.736863
| 5.114389
| 0
| 23.707404
| 20.681028
| 0
| 0.096961
| 0
| 13.529748
| 5.870471
| 0
| 0.84
| 30
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 2
| 5
| 16
| 1
| 0
| 1
| 1
| 5.1223
| 120.0636
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O
|
3,776
| 12.394633
| 12.394633
| 0.089074
| 0.089074
| 0.778715
| 230.311
| 212.167
| 230.141913
| 90
| 0
| 0.274601
| -0.285064
| 0.285064
| 0.274601
| 1.117647
| 1.705882
| 2.176471
| 16.143417
| 10.048675
| 2.172733
| -2.071484
| 2.165617
| -2.207712
| 5.33685
| 0.629586
| 2.511736
| 2.73026
| 576.259945
| 12.576986
| 10.766777
| 10.766777
| 8.036581
| 5.876217
| 5.876217
| 4.629898
| 4.629898
| 3.176091
| 3.176091
| 2.253785
| 2.253785
| -1.77
| 7,726.100858
| 11.707729
| 4.24246
| 1.816536
| 101.291935
| 0
| 0
| 0
| 0
| 5.559267
| 0
| 9.47634
| 4.681803
| 0
| 0
| 32.046576
| 24.974377
| 18.305051
| 5.687386
| 0
| 0
| 0
| 9.363606
| 7.047672
| 26.689118
| 0
| 51.943019
| 0
| 5.687386
| 5.559267
| 0
| 0
| 0
| 9.363606
| 7.047672
| 6.923737
| 31.02276
| 35.126373
| 0
| 5.687386
| 0
| 26.93
| 0
| 4.794537
| 0
| 11.477173
| 0
| 16.944766
| 0
| 4.681803
| 48.985047
| 13.847474
| 0
| 3.650463
| 0
| 12.394633
| 0
| 2.936487
| 0.248761
| 9.737988
| 0
| 6.105463
| 1.926204
| 0.357143
| 17
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 3
| 2
| 0
| 0
| 0
| 2
| 2.60782
| 69.836
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
|
3,777
| 9.729491
| 9.729491
| 0.177992
| -0.681574
| 0.563272
| 211.261
| 194.125
| 211.120843
| 84
| 0
| 0.157261
| -0.50426
| 0.50426
| 0.157261
| 1.2
| 1.866667
| 2.4
| 16.303591
| 10.089636
| 2.095683
| -2.142663
| 2.269696
| -2.273585
| 5.40734
| 0.170889
| 2.182166
| 2.652574
| 325.609115
| 11.422285
| 8.935499
| 8.935499
| 7.002908
| 4.937299
| 4.937299
| 3.826898
| 3.826898
| 2.103692
| 2.103692
| 1.212914
| 1.212914
| -1.26
| 1,870.116015
| 11.81278
| 4.999959
| 3.416335
| 89.188677
| 20.636371
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.913841
| 17.696186
| 12.586597
| 6.103966
| 15.319582
| 0
| 0
| 5.316789
| 0
| 25.993282
| 6.544756
| 23.762553
| 0
| 11.499024
| 5.316789
| 0
| 11.499024
| 0
| 27.906179
| 0
| 0
| 25.514892
| 18.199101
| 0
| 0
| 0
| 72.72
| 6.103966
| 10.213055
| 0
| 11.499024
| 18.150049
| 0
| 12.132734
| 6.066367
| 13.847474
| 5.316789
| 5.106527
| 0
| 0
| 0
| 31.154389
| 0.581898
| -0.389939
| 4.609126
| -0.681574
| 4.392767
| 0
| 0.454545
| 15
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 4
| 4
| 0
| 0
| 0
| 1
| 1.1292
| 57.8701
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NCC(C1=CC(=C(C=C1)O)O)O
|
3,778
| 10.135881
| 10.135881
| 0.047731
| -0.943004
| 0.44641
| 236.136
| 228.072
| 236.028065
| 90
| 0
| 0.294458
| -0.37059
| 0.37059
| 0.294458
| 0.9375
| 1.3125
| 1.625
| 16.969202
| 10.11336
| 2.505152
| -2.134428
| 2.298775
| -2.352471
| 4.944368
| -0.769086
| 2.69573
| 1.948118
| 278.903661
| 11.706742
| 7.884028
| 7.884028
| 7.575387
| 4.432101
| 4.432101
| 3.330833
| 3.330833
| 2.405466
| 2.405466
| 1.830944
| 1.830944
| -1.68
| 5,167.713715
| 10.82515
| 4.058236
| 1.968417
| 88.220509
| 19.148903
| 12.207933
| 12.207933
| 0
| 10.173238
| 0
| 0
| 0
| 0
| 20.228637
| 0
| 0
| 0
| 13.213764
| 29.322141
| 0
| 0
| 0
| 0
| 24.415866
| 13.213764
| 20.228637
| 0
| 0
| 0
| 0
| 0
| 0
| 47.802868
| 19.148903
| 20.228637
| 0
| 0
| 0
| 0
| 0
| 123.2
| 34.589104
| 20.228637
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 9.675177
| 9.473726
| 10.24
| 0
| 28.922107
| 18.385754
| 0
| 0
| 0
| -3.119067
| -0.095461
| 0
| 1
| 16
| 0
| 10
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 0
| 10
| 4
| 0
| 2
| 2
| 2
| -1.0622
| 43.2148
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
|
3,779
| 4.598539
| 4.598539
| 0.459271
| 0.459271
| 0.856976
| 285.416
| 266.264
| 285.129969
| 104
| 0
| 0.146617
| -0.322827
| 0.322827
| 0.146617
| 1.15
| 1.9
| 2.7
| 32.166581
| 10.189711
| 2.250683
| -2.344642
| 2.462409
| -2.371956
| 7.993683
| 0.31851
| 2.463674
| 2.03157
| 566.675909
| 14.11252
| 12.075798
| 12.892295
| 9.664704
| 6.824412
| 7.640909
| 5.31817
| 6.401947
| 3.710852
| 4.814556
| 2.275945
| 3.343075
| -1.52
| 47,893.826412
| 13.462475
| 5.462619
| 2.410006
| 124.169802
| 9.799819
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 23.894619
| 45.284549
| 23.678924
| 10.58287
| 0
| 23.267134
| 0
| 9.883888
| 0
| 22.756545
| 25.54001
| 42.595046
| 0
| 0
| 4.89991
| 11.505249
| 0
| 11.761885
| 36.565829
| 0
| 0
| 6.923737
| 52.386013
| 0
| 0
| 0
| 19.37
| 0
| 0
| 0
| 0
| 6.041841
| 12.362619
| 15.478353
| 11.761885
| 12.263211
| 66.134714
| 0
| 0
| 1.803961
| 11.718758
| 0
| 1.261481
| 1.073981
| 13.17811
| 1.875648
| 3.182105
| 4.239288
| 0.3125
| 20
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 0
| 4
| 3
| 0
| 0
| 0
| 3
| 3.6344
| 84.957
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C
|
3,780
| 12.543978
| 12.543978
| 0.004892
| -3.924158
| 0.633355
| 335.341
| 322.237
| 335.057592
| 120
| 0
| 0.264599
| -0.492954
| 0.492954
| 0.264599
| 1.347826
| 2.043478
| 2.695652
| 32.233428
| 10.084129
| 2.389367
| -2.277691
| 2.315328
| -2.376107
| 7.891016
| 0.099706
| 2.907487
| 2.127942
| 929.394314
| 16.775656
| 12.269634
| 13.08613
| 10.819404
| 6.583589
| 8.023652
| 4.942834
| 6.880516
| 3.398842
| 5.2143
| 2.279928
| 3.673893
| -2.81
| 168,046.914734
| 15.099816
| 5.127455
| 2.343544
| 131.609335
| 14.946411
| 5.760247
| 11.514902
| 11.666345
| 10.023291
| 0
| 9.099753
| 8.417797
| 0
| 0
| 17.289397
| 19.056471
| 18.677491
| 4.895483
| 22.841957
| 21.624399
| 0
| 9.461879
| 0
| 11.819221
| 12.364461
| 53.235673
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 35.817121
| 10.023291
| 6.923737
| 16.118236
| 51.330553
| 0
| 0
| 0
| 112.74
| 21.689636
| 18.318862
| 0
| 21.973837
| 5.760247
| 4.305216
| 31.31314
| 12.990104
| 0
| 10.473452
| 4.523095
| 30.558605
| 0
| 12.447988
| 16.28217
| -0.379966
| -0.580029
| 7.326128
| 0
| 1.653732
| -2.725295
| 0.142857
| 23
| 2
| 8
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 2
| 9
| 2
| 0
| 0
| 0
| 3
| 1.63902
| 80.2388
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=NO1)NC(=C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)O
|
3,781
| 10.329117
| 10.329117
| 0.099047
| -0.639097
| 0.735711
| 301.386
| 278.202
| 301.167794
| 118
| 0
| 0.118876
| -0.507967
| 0.507967
| 0.118876
| 1
| 1.636364
| 2.272727
| 16.478275
| 10.027224
| 2.179346
| -2.245124
| 2.195579
| -2.410961
| 5.275218
| 0.123698
| 2.536873
| 1.821811
| 556.304769
| 15.949383
| 12.937985
| 12.937985
| 10.558551
| 7.468963
| 7.468963
| 5.516816
| 5.516816
| 3.498831
| 3.498831
| 2.286162
| 2.286162
| -2.04
| 92,951.027025
| 16.332574
| 7.82306
| 4.755362
| 130.930025
| 20.266706
| 18.105906
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 43.676394
| 12.083682
| 6.103966
| 14.949918
| 0
| 0
| 5.316789
| 0
| 32.035122
| 6.606882
| 60.160755
| 0
| 11.499024
| 10.053652
| 0
| 11.499024
| 0
| 28.903618
| 0
| 0
| 25.514892
| 54.597304
| 0
| 0
| 0
| 61.72
| 6.103966
| 10.213055
| 0
| 17.833193
| 6.606882
| 11.312963
| 0
| 24.265468
| 44.17931
| 5.316789
| 4.736863
| 5.692655
| 0
| 0
| 22.941473
| 0.772202
| 1.031553
| 16.232788
| -0.639097
| 4.468426
| 0
| 0.333333
| 22
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 4
| 7
| 0
| 0
| 0
| 2
| 2.8712
| 87.0633
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
|
3,782
| 12.885905
| 12.885905
| 0.30876
| -0.721713
| 0.8181
| 371.393
| 350.225
| 371.148121
| 142
| 0
| 0.336507
| -0.46558
| 0.46558
| 0.336507
| 1.111111
| 1.777778
| 2.407407
| 16.563552
| 9.796001
| 2.389264
| -2.301227
| 2.408146
| -2.326149
| 6.008219
| -0.142615
| 3.079856
| 2.256031
| 970.635367
| 19.714814
| 15.82242
| 15.82242
| 12.845443
| 8.537552
| 8.537552
| 6.560204
| 6.560204
| 4.356549
| 4.356549
| 3.293652
| 3.293652
| -3.16
| 1,213,346.325572
| 18.625736
| 7.221758
| 3.298349
| 155.708613
| 14.790515
| 11.033401
| 0
| 0
| 0
| 11.938611
| 0
| 14.218113
| 0
| 0
| 12.132734
| 49.638094
| 11.394079
| 30.277879
| 23.691839
| 22.972012
| 0
| 15.630115
| 0
| 39.716821
| 7.109798
| 46.30284
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 35.465701
| 19.0628
| 0
| 39.176306
| 45.368428
| 0
| 11.033401
| 0
| 103.55
| 17.856517
| 9.589074
| 0
| 6.103966
| 39.137141
| 0
| 7.109798
| 45.89405
| 0
| 15.630115
| 14.102765
| 15.262489
| 0
| 25.464018
| 10.905189
| 3.45473
| -1.774339
| 5.302599
| -0.30876
| 7.059947
| 1.300795
| 0.368421
| 27
| 1
| 8
| 0
| 1
| 1
| 1
| 1
| 2
| 8
| 1
| 8
| 4
| 0
| 0
| 0
| 3
| 2.5822
| 96.3247
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
|
3,783
| 12.514052
| 12.514052
| 0.041079
| -0.542214
| 0.510997
| 298.298
| 284.186
| 298.095357
| 112
| 0
| 0.260885
| -0.288636
| 0.288636
| 0.260885
| 1.045455
| 1.636364
| 2.181818
| 16.466948
| 9.937942
| 2.316007
| -2.265838
| 2.294403
| -2.407166
| 6.249011
| -0.128851
| 2.548409
| 1.924075
| 734.05951
| 15.68987
| 11.704594
| 11.704594
| 10.630229
| 6.941008
| 6.941008
| 5.109735
| 5.109735
| 3.76608
| 3.76608
| 2.737176
| 2.737176
| -2.73
| 122,909.778561
| 14.217519
| 5.572723
| 2.230727
| 125.839424
| 0
| 0
| 0
| 5.90718
| 11.814359
| 0
| 24.490774
| 5.480097
| 0
| 0
| 24.265468
| 23.93978
| 29.478705
| 0
| 19.590865
| 28.493988
| 0
| 10.380006
| 0
| 12.841643
| 6.544756
| 47.525105
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 34.373458
| 4.794537
| 0
| 33.557621
| 36.398202
| 0
| 10.772448
| 0
| 86.71
| 5.90718
| 14.383612
| 0
| 24.779937
| 22.933949
| 10.286134
| 5.480097
| 24.265468
| 12.132734
| 0
| 5.207253
| 0
| 0
| 37.201844
| 10.002402
| 2.528217
| -1.239053
| 10.703781
| 0.334746
| 0.134731
| 0
| 0.1875
| 22
| 2
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 6
| 4
| 0
| 0
| 0
| 3
| 1.7214
| 78.4782
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO
|
3,784
| 11.106227
| 11.106227
| 0.198639
| -0.39298
| 0.631692
| 233.292
| 222.204
| 233.05105
| 82
| 0
| 0.247304
| -0.288626
| 0.288626
| 0.247304
| 1.25
| 2
| 2.6875
| 32.133474
| 10.078819
| 2.094431
| -2.021628
| 2.290499
| -2.20109
| 7.133419
| -0.127969
| 2.77904
| 2.294456
| 478.7738
| 11.380469
| 8.512269
| 9.328765
| 7.808862
| 4.857356
| 5.737009
| 3.352745
| 4.268861
| 2.258456
| 3.264214
| 1.530243
| 2.462384
| -1.65
| 7,558.987782
| 10.854196
| 4.916843
| 2.291382
| 97.318401
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 10.00179
| 5.480097
| 0
| 11.336786
| 30.331835
| 22.573333
| 4.877147
| 6.420822
| 10.00179
| 17.243966
| 0
| 5.480097
| 0
| 6.420822
| 0
| 47.341717
| 0
| 10.440599
| 5.480097
| 0
| 0
| 11.336786
| 11.114433
| 11.215359
| 0
| 5.563451
| 41.778265
| 0
| 10.440599
| 0
| 49.33
| 5.90718
| 4.794537
| 0
| 6.420822
| 0
| 16.00405
| 0
| 16.816882
| 41.778265
| 0
| 5.207253
| 0
| 1.593485
| 12.17956
| 10.445661
| 3.676317
| -0.39298
| 11.79932
| 0.198639
| 0
| 0
| 0.083333
| 16
| 2
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 2
| 2.463
| 63.3882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1=CC=C(C=C1)C2=C(C=CS2)CC(=O)NO
|
3,785
| 10.971921
| 10.971921
| 0.152587
| -0.318582
| 0.565153
| 193.246
| 178.126
| 193.110279
| 76
| 0
| 0.245672
| -0.288627
| 0.288627
| 0.245672
| 1.428571
| 2.071429
| 2.642857
| 16.467153
| 10.007139
| 2.104502
| -2.077595
| 2.085431
| -2.256461
| 5.764137
| -0.132532
| 2.258348
| 2.37652
| 284.598823
| 10.388905
| 8.233777
| 8.233777
| 6.736382
| 4.716242
| 4.716242
| 3.401375
| 3.401375
| 2.266627
| 2.266627
| 1.269138
| 1.269138
| -1.35
| 1,616.976847
| 10.729051
| 5.395062
| 3.183573
| 83.71577
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 10.00179
| 5.480097
| 0
| 0
| 37.255573
| 18.405095
| 5.917906
| 0
| 10.00179
| 5.90718
| 0
| 5.480097
| 5.917906
| 19.76538
| 0
| 35.895287
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 11.114433
| 11.215359
| 5.917906
| 18.90801
| 30.331835
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 11.825086
| 0
| 12.841643
| 5.563451
| 12.403834
| 30.331835
| 0
| 5.207253
| 0
| 0
| 10.971921
| 8.402849
| 2.875113
| -0.471169
| 9.984851
| 1.603009
| 1.800093
| 0
| 0.363636
| 14
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 4
| 0
| 0
| 0
| 1
| 1.7607
| 53.8562
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC1=CC=CC=C1)C(=O)NO
|
3,786
| 12.456898
| 12.456898
| 0.07088
| -0.533056
| 0.392579
| 248.326
| 228.166
| 248.152478
| 98
| 0
| 0.232643
| -0.410795
| 0.410795
| 0.232643
| 1.166667
| 1.944444
| 2.555556
| 16.434835
| 9.668951
| 2.590534
| -2.33925
| 2.470662
| -2.463018
| 6.198636
| -0.12707
| 2.602014
| 2.040447
| 421.509929
| 12.639982
| 10.61423
| 10.61423
| 8.734746
| 6.968648
| 6.968648
| 5.811448
| 5.811448
| 4.798472
| 4.798472
| 3.888183
| 3.888183
| -1.32
| 20,274.89627
| 11.752613
| 4.108089
| 1.439902
| 107.131381
| 10.524042
| 11.25061
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.570218
| 32.104108
| 0
| 5.41499
| 10.00179
| 11.618865
| 0
| 5.316789
| 10.570703
| 56.905498
| 0
| 12.15204
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 22.365043
| 4.794537
| 5.41499
| 51.366573
| 17.307753
| 0
| 0
| 0
| 61.69
| 10.953916
| 10.00179
| 0
| 5.90718
| 5.711685
| 44.945751
| 6.420822
| 0
| 6.07602
| 16.548521
| 0
| 0
| 0
| 12.456898
| 16.16872
| -0.355116
| 0.07088
| 0
| 11.991952
| 0
| 0
| 0.714286
| 18
| 2
| 4
| 2
| 1
| 3
| 0
| 0
| 0
| 3
| 2
| 4
| 0
| 1
| 1
| 2
| 3
| 2.3758
| 68.6042
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC2(CC1)C(=NO)C3(CCCC=C3)NC2=O
|
3,787
| 11.98875
| 11.98875
| 0.130509
| -0.266204
| 0.52977
| 223.316
| 202.148
| 223.157229
| 90
| 0
| 0.249095
| -0.288619
| 0.288619
| 0.249095
| 1.125
| 1.6875
| 2.125
| 16.467537
| 9.399947
| 2.621687
| -2.639382
| 2.689912
| -2.591057
| 5.818838
| -0.176521
| 2.100215
| 2.010991
| 333.841757
| 11.604448
| 10.175453
| 10.175453
| 7.388106
| 6.334456
| 6.334456
| 7.351306
| 7.351306
| 5.209461
| 5.209461
| 5.819506
| 5.819506
| -0.57
| 3,645.973935
| 10.575571
| 2.8107
| 1.269436
| 96.560719
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 10.00179
| 5.480097
| 0
| 0
| 13.847474
| 55.272817
| 0
| 5.41499
| 10.00179
| 5.90718
| 0
| 5.480097
| 22.162877
| 52.372404
| 0
| 0
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 11.114433
| 4.794537
| 22.162877
| 52.372404
| 0
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 11.32217
| 16.747887
| 19.262465
| 19.262465
| 0
| 5.480097
| 13.847474
| 5.207253
| 0
| 0
| 11.98875
| 8.963151
| 2.319306
| 0.567222
| 0
| 6.754559
| 4.657012
| 0
| 0.923077
| 16
| 2
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 4
| 0
| 4
| 4
| 2.4884
| 59.7682
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC3CC(C1)(CC(C3)(C2)C(=O)NO)C
|
3,788
| 11.949117
| 11.949117
| 0.234758
| -0.234758
| 0.81107
| 362.267
| 342.107
| 361.067741
| 116
| 0
| 0.274346
| -0.268588
| 0.274346
| 0.268588
| 1
| 1.545455
| 2.090909
| 79.918731
| 9.946218
| 2.135146
| -2.17372
| 2.303497
| -2.235742
| 9.10345
| 0.022948
| 2.545967
| 2.08389
| 666.973611
| 16.275656
| 13.288319
| 14.874316
| 10.430428
| 7.150143
| 7.943141
| 5.378422
| 6.171421
| 4.106154
| 5.295651
| 2.383162
| 2.97791
| -1.65
| 81,572.77654
| 16.715932
| 7.073522
| 3.392719
| 139.324666
| 0
| 6.606882
| 0
| 0
| 5.90718
| 0
| 9.632126
| 5.480097
| 0
| 0
| 34.129045
| 67.64494
| 10.036171
| 0
| 9.632126
| 21.837124
| 0
| 5.480097
| 0
| 34.301831
| 0
| 68.185264
| 0
| 0
| 5.480097
| 0
| 0
| 15.929944
| 5.90718
| 11.444471
| 27.694949
| 38.175246
| 34.804555
| 0
| 0
| 0
| 38.33
| 0
| 4.794537
| 0
| 5.90718
| 12.170333
| 10.036171
| 22.253806
| 12.132734
| 18.199101
| 49.104989
| 4.837589
| 1.138492
| 3.626355
| 17.381702
| 0
| 8.982272
| -0.234758
| 9.027065
| 0
| 8.662204
| 0
| 0.277778
| 22
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 4
| 4
| 0
| 0
| 0
| 2
| 4.54438
| 91.7872
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=C(C(=C1CONC(=O)C2=CC=CC=C2)C)C)Br)C
|
3,789
| 12.053909
| 12.053909
| 0.315877
| -1.125375
| 0.838181
| 242.274
| 228.162
| 242.094294
| 92
| 0
| 0.19532
| -0.496768
| 0.496768
| 0.19532
| 1.055556
| 1.666667
| 2.222222
| 16.465306
| 9.999591
| 2.181141
| -2.097679
| 2.195108
| -2.115659
| 5.994421
| 0.074721
| 2.465084
| 2.201002
| 517.194795
| 12.957819
| 10.037213
| 10.037213
| 8.719545
| 5.634097
| 5.634097
| 3.905972
| 3.905972
| 2.738195
| 2.738195
| 1.699859
| 1.699859
| -2.13
| 16,092.070017
| 12.33016
| 5.469298
| 2.574916
| 105.652625
| 9.84339
| 11.853478
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 29.82892
| 5.563451
| 7.109798
| 14.637928
| 5.783245
| 0
| 0
| 0
| 6.103966
| 7.109798
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 17.99957
| 0
| 0
| 22.025407
| 54.597304
| 0
| 0
| 0
| 46.53
| 6.103966
| 9.901065
| 0
| 5.783245
| 16.876415
| 0
| 0
| 55.640734
| 6.066367
| 0
| 4.736863
| 5.020232
| 0
| 12.053909
| 9.988177
| 1.060621
| 0.365374
| 15.571938
| -1.125375
| 0
| 1.565123
| 0.133333
| 18
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 3
| 4
| 0
| 0
| 0
| 2
| 2.6115
| 68.7263
| 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
| 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
| 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
|
COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)O
|
3,790
| 12.321058
| 12.321058
| 0.169201
| -0.169201
| 0.746553
| 358.438
| 332.23
| 358.189257
| 140
| 0
| 0.251188
| -0.49287
| 0.49287
| 0.251188
| 1
| 1.692308
| 2.307692
| 16.50819
| 10.142758
| 2.101597
| -2.116993
| 2.27014
| -2.224116
| 5.943842
| 0.095023
| 2.657965
| 1.886574
| 714.251163
| 18.940947
| 15.742979
| 15.742979
| 12.528407
| 8.398831
| 8.398831
| 6.048128
| 6.048128
| 3.82938
| 3.82938
| 2.311464
| 2.311464
| -2.73
| 622,601.666851
| 19.592834
| 9.67514
| 5.667
| 154.219888
| 24.427287
| 12.356394
| 11.499024
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 49.990631
| 18.652964
| 14.219595
| 19.005126
| 5.90718
| 0
| 10.216698
| 0
| 6.544756
| 41.466577
| 53.591472
| 0
| 17.248535
| 19.527377
| 0
| 17.248535
| 0
| 52.273667
| 6.544756
| 0
| 15.92144
| 42.464569
| 0
| 0
| 0
| 60.03
| 0
| 4.794537
| 0
| 5.90718
| 30.214114
| 17.85772
| 0
| 32.418696
| 38.360812
| 10.216698
| 14.210589
| 16.068499
| 0
| 14.388582
| 2.898806
| 1.518588
| 1.770705
| 12.794356
| 0
| 1.941144
| 7.11932
| 0.35
| 26
| 1
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 1
| 6
| 9
| 0
| 0
| 0
| 2
| 2.5742
| 101.2072
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
|
3,791
| 12.801516
| 12.801516
| 0.064479
| -1.158501
| 0.174394
| 705.647
| 667.343
| 704.239307
| 256
| 0
| 0.350101
| -0.490791
| 0.490791
| 0.350101
| 0.918367
| 1.591837
| 2.22449
| 35.496838
| 10.056853
| 2.453772
| -2.37108
| 2.402557
| -2.460909
| 6.346739
| -0.1903
| 3.884755
| 0.925298
| 1,907.319691
| 33.959244
| 27.361089
| 28.872947
| 23.813632
| 16.407602
| 17.163531
| 12.301757
| 13.145393
| 9.150018
| 9.697824
| 6.240378
| 6.792839
| -4.36
| 199,522,788,933.96677
| 33.151736
| 14.24216
| 7.044519
| 293.884457
| 24.010408
| 43.987077
| 0
| 5.787111
| 0
| 5.689743
| 0
| 23.709221
| 10.197364
| 0
| 36.191984
| 74.00823
| 48.139883
| 23.358742
| 14.210589
| 34.576652
| 0
| 29.112048
| 0
| 44.745971
| 49.192609
| 111.804997
| 0
| 11.436898
| 20.226426
| 11.374773
| 5.749512
| 23.20188
| 74.608804
| 21.805593
| 0
| 31.873588
| 90.506535
| 10.045267
| 5.687386
| 0
| 104.7
| 5.787111
| 4.794537
| 0
| 24.380307
| 28.822482
| 55.411518
| 11.009123
| 34.036277
| 44.17931
| 49.24663
| 37.412469
| 23.656892
| 12.739593
| 21.589064
| 9.504828
| 3.642023
| -0.410188
| 21.581289
| 5.187874
| 8.480847
| 0
| 0.371429
| 49
| 0
| 12
| 0
| 2
| 2
| 3
| 2
| 5
| 12
| 0
| 14
| 11
| 0
| 2
| 2
| 7
| 5.5773
| 188.176
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
|
3,792
| 9.336675
| 9.336675
| 0.212501
| 0.212501
| 0.720621
| 297.314
| 282.194
| 297.111341
| 112
| 0
| 0.162416
| -0.507964
| 0.507964
| 0.162416
| 0.954545
| 1.636364
| 2.318182
| 16.507831
| 10.168099
| 2.105582
| -2.116894
| 2.339403
| -1.973748
| 5.925538
| 0.355521
| 2.55612
| 2.070042
| 803.590247
| 15.526733
| 12.199589
| 12.199589
| 10.70704
| 6.638031
| 6.638031
| 4.61849
| 4.61849
| 3.270695
| 3.270695
| 2.164173
| 2.164173
| -3.02
| 133,930.457076
| 13.940059
| 5.767689
| 2.581947
| 126.910528
| 19.897042
| 17.894695
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 30.331835
| 17.139978
| 19.736296
| 14.580253
| 22.408174
| 0
| 9.967957
| 0
| 0
| 19.536384
| 42.725522
| 0
| 17.248535
| 14.790515
| 11.505249
| 17.248535
| 0
| 29.29408
| 0
| 0
| 0
| 42.725522
| 0
| 10.902925
| 0
| 76.5
| 0
| 5.106527
| 0
| 5.749512
| 17.316886
| 16.590311
| 6.32732
| 44.55143
| 6.066367
| 15.284746
| 9.473726
| 10.605919
| 0
| 8.52936
| 13.354167
| 1.556957
| 2.087022
| 10.382413
| 1.48313
| 0
| 3.167699
| 0.125
| 22
| 2
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 2
| 6
| 4
| 0
| 0
| 0
| 3
| 3.0962
| 84.0315
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)O)OC
|
3,793
| 9.576837
| 9.576837
| 0.175464
| 0.175464
| 0.673846
| 376.21
| 362.098
| 375.021853
| 118
| 0
| 0.162416
| -0.506773
| 0.506773
| 0.162416
| 1.043478
| 1.782609
| 2.478261
| 79.918731
| 10.167986
| 2.110898
| -2.120577
| 2.34794
| -1.975886
| 9.103473
| 0.355521
| 2.568914
| 2.076879
| 870.558542
| 16.396977
| 12.500203
| 14.0862
| 11.117724
| 6.74368
| 7.536678
| 4.737807
| 5.592144
| 3.351071
| 3.986229
| 2.204063
| 2.582855
| -2.54
| 195,630.530885
| 15.359313
| 6.293746
| 3.001182
| 140.778076
| 19.897042
| 17.894695
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 40.195412
| 17.139978
| 24.209015
| 14.580253
| 38.338118
| 0
| 9.967957
| 0
| 0
| 19.536384
| 41.131875
| 0
| 17.248535
| 14.790515
| 11.505249
| 17.248535
| 15.929944
| 29.29408
| 0
| 0
| 0
| 41.131875
| 0
| 10.902925
| 0
| 76.5
| 0
| 5.106527
| 0
| 5.749512
| 21.789606
| 16.590311
| 6.32732
| 38.485063
| 6.066367
| 31.21469
| 9.473726
| 11.224392
| 3.291548
| 8.552016
| 13.592313
| 1.516161
| 2.018341
| 8.747968
| 1.478214
| 0
| 3.16238
| 0.125
| 23
| 2
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 2
| 7
| 4
| 0
| 0
| 0
| 3
| 3.8587
| 91.7315
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC
|
3,794
| 9.816999
| 9.816999
| 0.138427
| 0.138427
| 0.559806
| 455.106
| 442.002
| 452.932365
| 124
| 0
| 0.162416
| -0.505579
| 0.505579
| 0.162416
| 0.958333
| 1.583333
| 2.208333
| 79.919764
| 10.167869
| 2.121737
| -2.125938
| 2.376334
| -1.978446
| 9.108941
| 0.355521
| 2.582644
| 2.094923
| 895.448491
| 17.26722
| 12.800818
| 15.972811
| 11.528407
| 6.849329
| 8.435325
| 4.860115
| 6.568789
| 3.420284
| 4.629261
| 2.257092
| 3.443549
| -2.06
| 285,557.737462
| 16.785786
| 6.81995
| 3.112354
| 154.645624
| 19.897042
| 17.894695
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 50.058989
| 17.139978
| 28.681735
| 14.580253
| 54.268062
| 0
| 9.967957
| 0
| 0
| 19.536384
| 39.538227
| 0
| 17.248535
| 14.790515
| 11.505249
| 17.248535
| 31.859888
| 29.29408
| 0
| 0
| 0
| 39.538227
| 0
| 10.902925
| 0
| 76.5
| 0
| 5.106527
| 0
| 5.749512
| 26.262325
| 16.590311
| 6.32732
| 32.418696
| 6.066367
| 47.144633
| 9.473726
| 11.781521
| 6.624763
| 8.574672
| 13.830459
| 1.475365
| 1.949661
| 7.133199
| 1.473298
| 0
| 3.157062
| 0.125
| 24
| 2
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 2
| 8
| 4
| 0
| 0
| 0
| 3
| 4.6212
| 99.4315
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC
|
3,795
| 12.641181
| 12.641181
| 0.212467
| 0.212467
| 0.54588
| 331.459
| 306.259
| 331.193614
| 128
| 0
| 0.163672
| -0.296236
| 0.296236
| 0.163672
| 0.88
| 1.56
| 2.28
| 16.13816
| 10.023565
| 2.134116
| -2.259143
| 2.172176
| -2.319772
| 5.995329
| 0.095241
| 2.64683
| 1.656998
| 838.850422
| 17.648054
| 14.982336
| 14.982336
| 12.13103
| 8.932654
| 8.932654
| 6.784929
| 6.784929
| 4.656306
| 4.656306
| 3.090013
| 3.090013
| -2.45
| 578,522.913121
| 17.375532
| 8.085109
| 4.54927
| 149.646112
| 0
| 0
| 5.783245
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 66.730038
| 36.249741
| 31.115627
| 0
| 4.794537
| 16.555693
| 0
| 4.89991
| 0
| 32.854893
| 6.544756
| 83.923308
| 0
| 0
| 0
| 0
| 0
| 0
| 23.269752
| 6.544756
| 0
| 36.189736
| 72.796405
| 0
| 10.772448
| 0
| 20.31
| 0
| 4.794537
| 0
| 5.783245
| 12.462662
| 24.039189
| 10.949676
| 0
| 36.398202
| 55.145587
| 0
| 0
| 0
| 14.996618
| 2.296561
| 2.093955
| 0.212467
| 24.99964
| 0.544994
| 6.022432
| 0
| 0.26087
| 25
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 3
| 2
| 0
| 2
| 7
| 0
| 0
| 0
| 3
| 5.3232
| 104.8835
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 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
|
CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3
|
3,796
| 5.341199
| 5.341199
| 0.647557
| 0.647557
| 0.79404
| 281.315
| 266.195
| 281.116427
| 106
| 0
| 0.162416
| -0.492842
| 0.492842
| 0.162416
| 0.904762
| 1.619048
| 2.333333
| 16.507801
| 10.169066
| 2.103639
| -2.115442
| 2.337436
| -1.973077
| 5.92517
| 0.355521
| 2.545592
| 2.104184
| 760.066876
| 14.65649
| 11.829726
| 11.829726
| 10.313193
| 6.50374
| 6.50374
| 4.437642
| 4.437642
| 3.177179
| 3.177179
| 2.140896
| 2.140896
| -2.82
| 93,820.350332
| 13.176433
| 5.663674
| 2.57892
| 122.116295
| 14.790515
| 12.145183
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 18.199101
| 18.199101
| 17.139978
| 19.736296
| 9.473726
| 22.408174
| 0
| 9.967957
| 0
| 0
| 19.536384
| 48.79189
| 0
| 11.499024
| 14.790515
| 11.505249
| 11.499024
| 0
| 24.187552
| 0
| 0
| 0
| 48.79189
| 0
| 10.902925
| 0
| 56.27
| 0
| 0
| 0
| 0
| 11.499024
| 22.408174
| 6.32732
| 14.219595
| 42.464569
| 15.284746
| 9.473726
| 10.637853
| 0
| 8.595317
| 4.162287
| 1.757746
| 2.025394
| 13.580022
| 1.527304
| 0
| 3.214076
| 0.125
| 21
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 1
| 5
| 4
| 0
| 0
| 0
| 3
| 3.3906
| 82.3667
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC=C3)OC
|
3,797
| 11.339058
| 11.339058
| 0.03171
| -0.03171
| 0.514523
| 182.222
| 172.142
| 182.073165
| 68
| 0
| 0.184761
| -0.289314
| 0.289314
| 0.184761
| 1.071429
| 1.785714
| 2.5
| 16.137692
| 10.046828
| 2.005099
| -1.990244
| 2.153932
| -1.919565
| 6.058885
| 0.10426
| 2.271175
| 2.617311
| 497.316652
| 9.966255
| 7.734157
| 7.734157
| 6.808862
| 4.466432
| 4.466432
| 3.130305
| 3.130305
| 2.219379
| 2.219379
| 1.460439
| 1.460439
| -1.89
| 2,243.920686
| 8.696948
| 3.462418
| 1.443423
| 82.679813
| 0
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 42.977138
| 22.914836
| 5.563451
| 0
| 4.794537
| 16.555693
| 0
| 0
| 0
| 0
| 0
| 60.682977
| 0
| 0
| 0
| 0
| 0
| 0
| 5.783245
| 0
| 0
| 10.357989
| 55.119525
| 0
| 10.772448
| 0
| 17.07
| 0
| 4.794537
| 0
| 5.783245
| 5.563451
| 10.772448
| 6.07602
| 0
| 42.464569
| 6.578936
| 0
| 0
| 0
| 11.339058
| 2.229919
| 0.693241
| -0.03171
| 13.63124
| 1.337407
| 3.467511
| 0
| 0
| 14
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 3.2085
| 58.4755
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CC(=O)C1=CC2=CC=CC=C2C=C1
|
3,798
| 14.280084
| 14.280084
| 0.043949
| -1.016248
| 0.203288
| 709.682
| 664.322
| 708.252247
| 252
| 0
| 0.307992
| -0.507967
| 0.507967
| 0.307992
| 0.93617
| 1.617021
| 2.319149
| 79.918732
| 9.953667
| 2.340291
| -2.314866
| 2.294049
| -2.547501
| 9.10269
| -0.149485
| 3.319575
| 1.740586
| 1,633.829852
| 34.41312
| 27.802314
| 29.388311
| 22.226162
| 16.012011
| 16.805009
| 12.850945
| 13.643943
| 8.669861
| 9.346727
| 6.277093
| 6.866132
| -4.12
| 13,012,586,326.495592
| 35.729036
| 15.647174
| 9.244985
| 283.993588
| 30.360856
| 17.833193
| 0
| 17.721539
| 0
| 5.969305
| 19.178149
| 0
| 0
| 0
| 55.828434
| 84.786709
| 30.289325
| 23.169825
| 29.021539
| 50.523713
| 0
| 20.517465
| 11.835812
| 84.531461
| 7.047672
| 75.91016
| 0
| 5.749512
| 10.633577
| 0
| 5.749512
| 15.929944
| 63.91658
| 30.335833
| 11.835812
| 71.049895
| 64.783257
| 0
| 10.902925
| 0
| 140.83
| 42.013154
| 24.284676
| 0
| 36.334147
| 23.008291
| 22.039481
| 17.032644
| 26.104143
| 51.960417
| 37.62352
| 4.736863
| 6.474385
| 3.599385
| 59.211347
| 16.660143
| 3.287347
| -1.926431
| 11.202982
| 2.762202
| 9.266645
| 1.545328
| 0.444444
| 47
| 4
| 10
| 0
| 1
| 1
| 2
| 1
| 3
| 6
| 4
| 11
| 3
| 0
| 0
| 0
| 4
| 5.7018
| 184.3459
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
|
3,799
| 6.33037
| 6.33037
| 0.565263
| 0.565263
| 0.305355
| 525.331
| 498.115
| 523.098434
| 174
| 0
| 0.281901
| -0.326189
| 0.326189
| 0.281901
| 0.757576
| 1.30303
| 1.818182
| 35.500448
| 10.230112
| 2.299907
| -2.225393
| 2.44904
| -2.347298
| 6.427657
| -0.669982
| 3.240603
| 1.802085
| 1,189.628041
| 23.861078
| 19.170591
| 22.194307
| 15.853304
| 11.19154
| 12.703397
| 7.729279
| 9.35808
| 6.059821
| 7.504121
| 4.61101
| 5.242626
| -1.85
| 28,798,380.169473
| 24.280145
| 9.79204
| 4.120067
| 214.745914
| 9.799819
| 5.820974
| 11.033401
| 0
| 5.824404
| 0
| 0
| 9.134199
| 0
| 0
| 52.47978
| 45.903703
| 31.298267
| 44.554819
| 4.5671
| 74.887954
| 0
| 4.5671
| 0
| 40.784462
| 22.889332
| 68.15342
| 0
| 0
| 14.366919
| 11.374773
| 0
| 46.40376
| 17.656612
| 13.089513
| 0
| 33.519353
| 42.238483
| 20.090533
| 17.109422
| 0
| 15.29
| 0
| 0
| 0
| 0
| 20.090533
| 60.232578
| 0
| 0
| 24.265468
| 64.857028
| 46.40376
| 4.516214
| 25.32148
| 4.516214
| 2.261053
| 4.29251
| 2.190519
| 7.791331
| 6.393215
| 11.828574
| 0
| 0.32
| 33
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 3
| 0
| 8
| 6
| 0
| 0
| 0
| 4
| 7.8032
| 143.12
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
|
CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl
|
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