Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,700
| 6.480285
| 6.480285
| 0.249002
| 0.249002
| 0.427957
| 347.37
| 330.234
| 347.115758
| 130
| 0
| 0.230801
| -0.492845
| 0.492845
| 0.230801
| 0.807692
| 1.576923
| 2.346154
| 16.696796
| 9.945153
| 2.181548
| -2.149499
| 2.444711
| -1.946604
| 6.229949
| 0.173741
| 3.116614
| 1.942682
| 1,199.655923
| 17.836134
| 14.458902
| 14.458902
| 12.70704
| 8.302437
| 8.302437
| 6.276715
| 6.276715
| 4.975659
| 4.975659
| 3.805727
| 3.805727
| -3.34
| 1,892,174.187488
| 14.957414
| 5.326974
| 1.909967
| 149.359464
| 24.681119
| 0
| 22.998047
| 6.792942
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 51.876732
| 16.459835
| 14.219595
| 18.947452
| 38.004732
| 0
| 0
| 0
| 0
| 26.746205
| 42.464569
| 0
| 22.998047
| 24.681119
| 5.687386
| 22.998047
| 0
| 21.012537
| 0
| 0
| 0
| 42.464569
| 0
| 32.317345
| 0
| 62.94
| 0
| 0
| 0
| 6.792942
| 17.18641
| 43.816369
| 0
| 14.219595
| 30.331835
| 12.132734
| 24.681119
| 22.046007
| 0
| 0
| 6.157787
| 7.164098
| 2.881218
| 14.068397
| 0
| 0.249002
| 3.266824
| 0.142857
| 26
| 2
| 5
| 0
| 1
| 1
| 4
| 0
| 4
| 5
| 1
| 5
| 2
| 0
| 0
| 0
| 5
| 4.4743
| 102.5994
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C2=CC(=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)N)OC
|
2,701
| 5.626542
| 5.626542
| 0.273449
| 0.273449
| 0.408941
| 348.378
| 330.234
| 348.123034
| 130
| 0
| 0.230801
| -0.492841
| 0.492841
| 0.230801
| 0.846154
| 1.615385
| 2.384615
| 16.6968
| 9.998229
| 2.214586
| -2.118728
| 2.409483
| -2.283123
| 6.147481
| -0.642277
| 3.116614
| 1.942682
| 1,199.655923
| 17.836134
| 14.828765
| 14.828765
| 12.70704
| 8.404106
| 8.404106
| 6.390647
| 6.390647
| 5.034164
| 5.034164
| 3.867174
| 3.867174
| -3.21
| 1,892,174.187488
| 15.076945
| 5.392889
| 1.93968
| 149.814134
| 18.947452
| 7.047672
| 29.194891
| 12.309643
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 6.066367
| 35.71806
| 5.386224
| 30.378268
| 23.514551
| 32.447822
| 0
| 0
| 7.047672
| 0
| 21.012537
| 42.595046
| 0
| 22.998047
| 23.514551
| 0
| 22.998047
| 0
| 21.012537
| 7.047672
| 0
| 0
| 42.595046
| 0
| 32.447822
| 0
| 40.8
| 0
| 0
| 0
| 6.792942
| 0
| 55.445869
| 0
| 14.219595
| 19.180406
| 35.029411
| 18.947452
| 24.30492
| 0
| 0
| 5.539528
| 1.13937
| 3.056387
| 12.39749
| 2.086353
| 0.273449
| 5.36917
| 0.190476
| 26
| 0
| 5
| 0
| 1
| 1
| 3
| 1
| 4
| 4
| 0
| 5
| 2
| 0
| 0
| 0
| 5
| 3.7166
| 99.363
| 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
| 1
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 0
| 0
| 4
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
|
2,702
| 10.926111
| 10.926111
| 0.139769
| -1.195093
| 0.503691
| 187.151
| 178.079
| 187.048072
| 72
| 0
| 0.320676
| -0.48007
| 0.48007
| 0.320676
| 1.153846
| 1.538462
| 1.846154
| 16.374001
| 9.973525
| 2.337299
| -2.238692
| 2.092136
| -2.525268
| 5.915949
| -0.147112
| 2.025521
| 2.679753
| 237.608517
| 10.008072
| 6.688086
| 6.688086
| 6.002908
| 3.73789
| 3.73789
| 2.895237
| 2.895237
| 1.86215
| 1.86215
| 1.216575
| 1.216575
| -1.43
| 652.217654
| 9.65643
| 3.525769
| 2.251193
| 73.545969
| 10.213055
| 17.866927
| 0
| 0
| 0
| 11.938611
| 19.7004
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 24.596666
| 17.721856
| 0
| 5.316789
| 0
| 24.925325
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.018592
| 14.383612
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 103.7
| 24.022292
| 14.383612
| 0
| 18.624888
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 31.846927
| 19.458674
| 0
| -2.724861
| -2.134537
| -0.279537
| 0
| 0
| 0.571429
| 13
| 3
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 3
| 6
| 2
| 0
| 1
| 1
| 1
| -1.1547
| 40.2243
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
C1C(NC(CC1=O)C(=O)O)C(=O)O
|
2,703
| 11.339015
| 11.339015
| 0.180716
| -0.681272
| 0.622428
| 406.607
| 364.271
| 406.30831
| 166
| 0
| 0.30285
| -0.48123
| 0.48123
| 0.30285
| 1
| 1.689655
| 2.413793
| 16.365286
| 9.40199
| 2.612434
| -2.651324
| 2.667726
| -2.605866
| 5.661056
| -0.195166
| 2.662287
| 1.581947
| 619.944612
| 20.974327
| 18.646866
| 18.646866
| 13.664375
| 12.244408
| 12.244408
| 11.715917
| 11.715917
| 10.470867
| 10.470867
| 8.926365
| 8.926365
| -0.61
| 2,736,279.66806
| 21.615577
| 7.819748
| 3.563654
| 176.018761
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 27.192033
| 104.124812
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 46.337417
| 103.608182
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 46.337417
| 91.400249
| 0
| 0
| 0
| 0
| 77.76
| 5.969305
| 15.007592
| 0
| 29.458735
| 35.507436
| 32.104108
| 32.104108
| 0
| 0
| 20.771212
| 5.106527
| 0
| 0
| 11.12145
| 30.726914
| 0.502002
| 2.317856
| 0
| 10.459967
| 7.205145
| 0
| 0.96
| 29
| 3
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 3
| 4
| 4
| 4
| 0
| 4
| 4
| 4.868
| 113.2644
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)O)C1CCCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
|
2,704
| 13.653997
| 13.653997
| 0.103125
| -1.30995
| 0.324575
| 526.634
| 488.33
| 526.279135
| 206
| 0
| 0.245676
| -0.364827
| 0.364827
| 0.245676
| 1
| 1.736842
| 2.447368
| 16.583622
| 9.978125
| 2.418349
| -2.343409
| 2.217013
| -2.642615
| 5.987299
| -0.144069
| 3.623935
| 1.477951
| 1,054.683387
| 27.285882
| 22.163924
| 22.163924
| 18.152704
| 13.575866
| 13.575866
| 10.968477
| 10.968477
| 7.46936
| 7.46936
| 5.099847
| 5.099847
| -3.27
| 349,710,526.309411
| 27.756446
| 12.063059
| 6.975791
| 222.773212
| 25.587138
| 29.768414
| 5.783245
| 23.628719
| 0
| 0
| 23.972686
| 0
| 0
| 0
| 43.173479
| 45.094212
| 19.3864
| 6.606882
| 28.709549
| 29.411964
| 0
| 20.850276
| 0
| 94.982462
| 13.151638
| 35.895287
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 77.231926
| 35.13037
| 0
| 64.356677
| 30.331835
| 0
| 0
| 0
| 137.21
| 35.478807
| 23.972686
| 0
| 30.122392
| 51.676568
| 11.984273
| 0
| 18.747384
| 30.331835
| 15.950366
| 4.736863
| 5.011047
| 0
| 66.933607
| 8.484782
| -0.428741
| -1.477442
| 6.96836
| 4.008837
| 4.082883
| 0
| 0.607143
| 38
| 3
| 10
| 0
| 3
| 3
| 1
| 0
| 1
| 6
| 3
| 10
| 9
| 0
| 3
| 3
| 4
| 1.0165
| 138.7961
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C3CO3)CC4=CC=CC=C4)C
|
2,705
| 8.048611
| 8.048611
| 1.905093
| -1.972222
| 0.40905
| 165.403
| 162.379
| 163.919862
| 44
| 0
| 0.240005
| -0.364688
| 0.364688
| 0.240005
| 1.142857
| 1.285714
| 1.285714
| 35.582515
| 10.751798
| 2.277062
| -2.103959
| 2.277876
| -2.23177
| 6.674114
| -0.035458
| 1.31432
| 3.541197
| 56.445472
| 6.07735
| 3.105671
| 5.373458
| 2.943376
| 1.37202
| 2.505913
| 0.915281
| 3.284221
| 0.29277
| 0.87831
| 0
| 0
| 0.79
| 17.086166
| 7.79
| 2.374989
| 3.379102
| 55.602459
| 10.213055
| 0
| 6.290027
| 3.792536
| 0
| 0
| 0
| 0
| 0
| 0
| 34.80282
| 0
| 0
| 0
| 10.213055
| 34.80282
| 0
| 0
| 0
| 10.082563
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34.80282
| 20.295617
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.46
| 10.082563
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.015874
| -1.972222
| 14.696759
| 0
| 16.097222
| 0
| 0
| 0
| -1.905093
| 0
| 0
| 1
| 7
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0.6673
| 28.5156
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(Cl)(Cl)Cl)(O)O
|
2,706
| 10.445115
| 10.445115
| 0.214655
| -0.7435
| 0.711061
| 304.217
| 285.065
| 303.079284
| 106
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.105263
| 1.684211
| 2.157895
| 35.496753
| 10.077904
| 2.050526
| -2.225519
| 2.163923
| -2.269504
| 6.182859
| -0.13661
| 2.388632
| 2.554183
| 375.537284
| 14.087576
| 10.817753
| 12.329611
| 9.168234
| 6.34679
| 7.415835
| 4.278752
| 5.034681
| 2.866448
| 3.20451
| 1.891212
| 2.299288
| -0.93
| 16,338.240946
| 16.12534
| 9.050251
| 6.168099
| 123.673062
| 10.006437
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 23.20188
| 12.132734
| 30.537829
| 36.957728
| 0
| 9.901065
| 34.858571
| 0
| 0
| 0
| 19.262465
| 29.749429
| 29.82892
| 0
| 0
| 4.89991
| 5.687386
| 0
| 23.20188
| 35.925352
| 11.215359
| 0
| 18.405095
| 24.265468
| 0
| 0
| 0
| 40.54
| 5.969305
| 4.794537
| 0
| 6.420822
| 18.180829
| 30.761172
| 0
| 0
| 24.265468
| 4.89991
| 28.308407
| 0
| 11.541974
| 12.585025
| 8.59484
| 2.254613
| 0.389936
| 8.142549
| 1.67234
| 1.540945
| 0
| 0.5
| 19
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 5
| 9
| 0
| 0
| 0
| 1
| 3.3779
| 80.6688
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 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(=CC=C1CCCC(=O)O)N(CCCl)CCCl
|
2,707
| 11.698511
| 11.698511
| 0.200727
| -1.445118
| 0.220231
| 423.205
| 407.077
| 422.028371
| 148
| 0
| 0.305948
| -0.481219
| 0.481219
| 0.305948
| 1.185185
| 1.777778
| 2.259259
| 35.539169
| 10.021186
| 2.267445
| -2.241802
| 2.211238
| -2.446522
| 6.5304
| -0.384454
| 2.619487
| 2.852743
| 695.562259
| 20.560113
| 13.709832
| 15.22169
| 12.611969
| 7.498249
| 8.371121
| 5.286008
| 6.382273
| 3.319277
| 3.715669
| 1.946879
| 2.072867
| -2.43
| 498,027.267126
| 22.6107
| 10.65418
| 7.769221
| 162.711832
| 20.266706
| 12.710848
| 4.83627
| 0
| 11.594566
| 11.938611
| 24.49793
| 0
| 0
| 0
| 23.20188
| 17.696186
| 12.132734
| 23.806795
| 34.25684
| 46.735056
| 0
| 5.316789
| 0
| 29.82372
| 6.606882
| 39.943238
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.20188
| 50.467149
| 19.120475
| 10.114318
| 24.509061
| 24.265468
| 0
| 0
| 0
| 156.07
| 59.199703
| 29.604457
| 0
| 11.250838
| 0
| 12.132734
| 12.132734
| 0
| 0
| 5.316789
| 33.04527
| 4.868399
| 10.899354
| 42.30665
| 31.924242
| 0.001291
| -2.88744
| 3.678365
| -2.238128
| -0.497178
| 0
| 0.4
| 27
| 3
| 10
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 3
| 12
| 10
| 0
| 0
| 0
| 1
| 1.3247
| 93.3097
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
|
2,708
| 6.046993
| 6.046993
| 0.316821
| 0.316821
| 0.853075
| 300.833
| 279.665
| 300.139326
| 110
| 0
| 0.06022
| -0.303825
| 0.303825
| 0.06022
| 0.809524
| 1.380952
| 2
| 35.495691
| 9.962368
| 2.245678
| -2.381406
| 2.296506
| -2.457216
| 6.300891
| 0.127002
| 2.52403
| 1.928963
| 559.532015
| 14.65649
| 12.374321
| 13.13025
| 10.237183
| 7.468707
| 7.846671
| 5.704016
| 6.140452
| 4.20407
| 4.456046
| 2.974607
| 3.100596
| -1.35
| 89,330.484981
| 14.581575
| 6.608743
| 3.461054
| 131.495252
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 54.065509
| 30.307309
| 31.201659
| 6.041841
| 0
| 11.60094
| 0
| 9.799819
| 0
| 6.041841
| 33.226698
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 43.026517
| 0
| 0
| 17.168744
| 54.597304
| 5.022633
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 31.201659
| 11.126903
| 0
| 12.132734
| 59.312061
| 11.60094
| 0
| 6.046993
| 4.957328
| 0.795314
| 2.66623
| 0
| 19.351223
| 0
| 4.435736
| 2.191621
| 0.333333
| 21
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 3
| 0
| 1
| 1
| 3
| 3.6768
| 88.807
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
2,709
| 6.676782
| 6.676782
| 0.130401
| -1.42912
| 0.480073
| 411.798
| 403.734
| 407.813422
| 104
| 0
| 0.159388
| -0.121375
| 0.159388
| 0.121375
| 0.777778
| 1.277778
| 1.833333
| 35.540477
| 9.79956
| 2.873337
| -2.392287
| 2.781458
| -2.502171
| 6.625542
| 0.298766
| 2.693503
| 2.202987
| 399.338918
| 13.671208
| 8.694924
| 14.742356
| 8.113932
| 5.433331
| 8.690932
| 5.242421
| 9.825539
| 4.647996
| 10.554149
| 3.819842
| 8.222826
| 2.32
| 10,895.21969
| 15.224729
| 4.194025
| 1.328401
| 145.432366
| 0
| 9.748345
| 4.333354
| 0
| 0
| 0
| 0
| 0
| 0
| 69.605639
| 23.20188
| 12.338728
| 5.917906
| 21.508351
| 0
| 92.807519
| 0
| 0
| 11.835812
| 42.010872
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 92.807519
| 35.59005
| 0
| 11.835812
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 24.835874
| 0
| 0
| 22.589988
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 92.807519
| -1.42912
| 51.48686
| -2.264051
| -1.871775
| 0
| -0.372685
| 0
| 0.58966
| 0
| 0
| 1
| 18
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 3
| 0
| 3
| 3
| 5.2084
| 81.766
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C1Cl)Cl)C3(C(C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
|
2,710
| 10.453944
| 10.453944
| 0.229193
| 0.229193
| 0.873453
| 299.761
| 285.649
| 299.08254
| 106
| 0
| 0.145458
| -0.287943
| 0.287943
| 0.145458
| 1.190476
| 1.952381
| 2.666667
| 35.495691
| 10.091227
| 2.165017
| -2.186066
| 2.153712
| -2.314413
| 6.301081
| -0.01194
| 2.631677
| 2.418329
| 815.160888
| 14.819626
| 11.492728
| 12.248657
| 10.185872
| 6.549122
| 6.927086
| 4.68539
| 5.121826
| 3.317872
| 3.552969
| 2.343132
| 2.515235
| -2.17
| 81,645.161612
| 13.796676
| 5.675617
| 2.680121
| 126.854849
| 0
| 12.380376
| 0
| 0
| 0
| 0
| 10.199658
| 10.055622
| 0
| 0
| 41.932775
| 18.199101
| 22.852407
| 11.05427
| 5.207253
| 23.133599
| 0
| 5.063218
| 9.984809
| 0
| 13.592428
| 69.692902
| 0
| 0
| 10.57588
| 0
| 0
| 11.60094
| 29.698519
| 0
| 0
| 5.563451
| 58.515746
| 5.022633
| 5.697039
| 0
| 48.19
| 0
| 5.207253
| 0
| 6.544756
| 16.555292
| 16.139332
| 5.063218
| 13.114039
| 42.464569
| 9.984809
| 11.60094
| 0
| 6.115296
| 8.60308
| 13.756247
| 1.575528
| 0.56204
| 15.107251
| 0
| 0.229193
| 1.662476
| 0.125
| 21
| 1
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 5
| 1
| 0
| 0
| 0
| 3
| 1.8492
| 83.0365
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
|
2,711
| 5.848516
| 5.848516
| 0.124071
| 0.124071
| 0.172866
| 505.458
| 475.218
| 504.203196
| 182
| 0
| 0.218054
| -0.369289
| 0.369289
| 0.218054
| 0.588235
| 0.941176
| 1.294118
| 35.496785
| 10.173369
| 1.985325
| -2.050676
| 2.133918
| -2.258133
| 6.305231
| 0.653283
| 2.782197
| 1.605501
| 931.485721
| 24.760938
| 18.715627
| 20.227485
| 16.312571
| 10.649496
| 11.405425
| 7.151926
| 8.024798
| 4.317092
| 4.821044
| 2.700016
| 2.951993
| -3.5
| 23,218,432.962047
| 26.749937
| 14.608368
| 11.39021
| 208.785028
| 33.568247
| 0
| 0
| 23.838218
| 0
| 0
| 9.984809
| 0
| 9.984809
| 0
| 36.043523
| 61.37258
| 34.509552
| 0
| 0
| 58.414871
| 0
| 0
| 42.904289
| 25.683286
| 23.72309
| 58.576203
| 0
| 0
| 33.568247
| 11.374773
| 0
| 23.20188
| 36.927731
| 0
| 0
| 25.683286
| 68.500555
| 10.045267
| 0
| 0
| 177.58
| 0
| 0
| 0
| 23.838218
| 23.134779
| 37.058059
| 0
| 48.530937
| 0
| 30.603196
| 46.13655
| 0
| 11.697032
| 16.475783
| 7.113163
| 24.762868
| 0.564225
| 14.136609
| 3.682544
| 1.123332
| 0
| 0.272727
| 34
| 10
| 10
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 6
| 12
| 9
| 0
| 0
| 0
| 2
| 3.3366
| 144.841
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 5
| 0
|
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
|
2,712
| 12.749807
| 12.749807
| 0.048986
| -1.033395
| 0.622765
| 404.934
| 375.702
| 404.175437
| 152
| 0
| 0.303142
| -0.450641
| 0.450641
| 0.303142
| 1.107143
| 1.785714
| 2.428571
| 35.495705
| 9.475969
| 2.672231
| -2.572389
| 2.676411
| -2.57771
| 6.322535
| -0.184691
| 2.899239
| 1.790032
| 826.458959
| 20.482763
| 17.14035
| 17.896279
| 13.049002
| 10.383689
| 10.761653
| 9.718395
| 10.125596
| 8.564714
| 8.894302
| 7.134916
| 7.550809
| -1.42
| 1,615,357.5254
| 19.877406
| 6.287113
| 2.457111
| 171.266825
| 4.736863
| 0
| 17.167541
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 31.524434
| 73.845679
| 23.791836
| 0
| 19.120475
| 29.136735
| 0
| 0
| 28.583699
| 71.820929
| 0
| 22.757431
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 23.136846
| 19.120475
| 28.583699
| 66.219879
| 22.757431
| 0
| 0
| 0
| 60.44
| 5.601051
| 14.383612
| 0
| 40.201588
| 23.791836
| 31.256391
| 6.923737
| 12.999757
| 0
| 19.923495
| 16.337803
| 5.786958
| 6.707071
| 36.647415
| 0.68876
| -0.531681
| 0.584334
| 0
| 8.484141
| 7.327446
| 0
| 0.695652
| 28
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 5
| 2
| 2
| 0
| 2
| 4
| 4.7517
| 106.59
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C
|
2,713
| 8.577929
| 8.577929
| 0.097099
| -1.14204
| 0.506368
| 368.206
| 356.11
| 369.028825
| 62
| 0
| null | null | null | null | 1.909091
| 2.545455
| 2.909091
| null | null | null | null | null | null | null | null | 1.972583
| 3.428336
| 125.050045
| 8.690234
| 6.509447
| 12.763106
| 5.201907
| 3.343544
| 13.999388
| 2.101509
| 9.131903
| 1.27527
| 6.541788
| 0.643346
| 5.435082
| 0.455065
| 226.846993
| 11.455065
| 7.122962
| 6.837655
| 81.667656
| 0
| 0
| 0
| 0
| 0
| 81.889984
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.870981
| 14.280451
| 0
| 5.316789
| 5.733667
| 10.033542
| 13.654554
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 8.249337
| 30.584172
| 28.076444
| 0
| 0
| 0
| 3.929576
| 0
| 0
| 68.68
| 23.339581
| 0
| 0
| 12.135081
| 6.544756
| 3.929576
| 0
| 7.109798
| 0
| 5.316789
| 23.514405
| 6.026404
| -1.14204
| 8.577929
| 2.58321
| 4.982269
| 0
| -0.265473
| 0.097099
| 0.533287
| 7.329536
| 0.8
| 11
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 6
| 5
| 0
| 0
| 0
| 0
| -0.3358
| 40.5899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
COC(CNC(=[OH+])N)C[Hg]Cl
|
2,714
| 10.264649
| 10.264649
| 0.057099
| -1.162448
| 0.688135
| 367.198
| 356.11
| 368.021548
| 62
| 0
| null | null | null | null | 1.909091
| 2.545455
| 2.909091
| null | null | null | null | null | null | null | null | 1.972583
| 3.428336
| 125.050045
| 8.690234
| 6.470482
| 12.724141
| 5.201907
| 3.324061
| 13.979906
| 2.08052
| 9.110914
| 1.268381
| 6.5349
| 0.639369
| 5.431105
| 0.455065
| 226.846993
| 11.455065
| 7.122962
| 6.837655
| 81.667656
| 0
| 0
| 0
| 0
| 0
| 81.889984
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.870981
| 14.280451
| 0
| 5.316789
| 5.733667
| 10.033542
| 13.654554
| 0
| 0
| 0
| 11.050456
| 4.794537
| 0
| 8.249337
| 25.789635
| 28.076444
| 0
| 0
| 0
| 3.929576
| 0
| 0
| 64.35
| 29.370695
| 4.794537
| 0
| 6.103966
| 6.544756
| 3.929576
| 0
| 7.109798
| 0
| 5.316789
| 18.719867
| 5.970849
| -1.162448
| 10.264649
| 2.472099
| 4.871158
| 0
| -0.515473
| 0.057099
| 0.470787
| 7.293503
| 0.8
| 11
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 5
| 0
| 0
| 0
| 0
| 0.3243
| 39.0431
| 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
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
COC(CNC(=O)N)C[Hg]Cl
|
2,715
| 11.996251
| 11.996251
| 0.058455
| -3.309545
| 0.781206
| 273.741
| 261.645
| 273.022642
| 92
| 0
| 0.224153
| -0.324978
| 0.324978
| 0.224153
| 1.294118
| 1.882353
| 2.470588
| 35.495692
| 10.174687
| 2.376916
| -2.31896
| 2.310417
| -2.420014
| 7.912517
| -0.130448
| 2.267915
| 2.460046
| 538.3399
| 12.629392
| 9.259136
| 10.831562
| 7.915521
| 5.143432
| 7.236818
| 4.025539
| 6.642465
| 2.84092
| 5.13477
| 1.947592
| 3.927161
| -1.07
| 5,932.865266
| 12.388578
| 4.308807
| 2.301831
| 105.100303
| 4.89991
| 0
| 15.211126
| 5.90718
| 0
| 0
| 4.794537
| 8.417797
| 0
| 0
| 23.733674
| 17.696186
| 18.491127
| 5.752854
| 13.212334
| 27.345373
| 0
| 4.89991
| 0
| 11.794694
| 12.800526
| 34.851553
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 32.025412
| 14.63179
| 0
| 17.358146
| 24.265468
| 5.022633
| 0
| 0
| 54.45
| 15.211126
| 13.212334
| 0
| 18.080855
| 10.586085
| 0
| 11.947582
| 24.265468
| 0
| 0
| 11.60094
| 23.992502
| 5.756734
| 12.847774
| -0.350043
| 0.574028
| -0.246769
| 6.525756
| 0.058455
| 0
| -1.797325
| 0.363636
| 17
| 0
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 0
| 6
| 1
| 0
| 1
| 1
| 2
| 1.6155
| 65.3668
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl
|
2,716
| 10.858782
| 10.858782
| 0.371041
| -0.371041
| 0.549166
| 221.643
| 213.579
| 221.024356
| 76
| 0
| 0.3076
| -0.424384
| 0.424384
| 0.3076
| 1.4
| 2.2
| 2.933333
| 35.495691
| 10.181047
| 2.07356
| -2.052422
| 2.289352
| -2.017767
| 6.351293
| -0.131319
| 2.222444
| 2.658679
| 524.97689
| 10.836499
| 8.028426
| 8.784355
| 7.181541
| 4.399186
| 4.77715
| 3.038735
| 3.445935
| 1.933129
| 2.262718
| 1.349143
| 1.564634
| -1.61
| 2,960.294819
| 9.926625
| 3.8662
| 1.920541
| 91.640933
| 4.736863
| 5.516701
| 5.749512
| 0
| 0
| 5.969305
| 9.778516
| 0
| 0
| 0
| 11.60094
| 24.265468
| 18.506805
| 5.022633
| 9.5314
| 28.47317
| 0
| 4.983979
| 0
| 6.923737
| 0
| 35.484945
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 10.953284
| 4.794537
| 0
| 6.923737
| 30.462312
| 5.022633
| 10.902925
| 0
| 39.19
| 0
| 4.794537
| 0
| 5.969305
| 16.288846
| 5.386224
| 6.923737
| 24.395945
| 6.066367
| 4.983979
| 16.337803
| 5.022423
| 5.98508
| 14.992161
| 1.367517
| 0.597407
| 0.061829
| 6.936838
| 1.630614
| 1.350576
| 0
| 0.090909
| 15
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 4
| 1
| 0
| 0
| 0
| 2
| 2.8135
| 58.062
| 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
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=C2C(=C(C=C1)Cl)C=CC=N2
|
2,717
| 6.037305
| 6.037305
| 0.441519
| 0.441519
| 0.756412
| 319.88
| 293.672
| 319.181526
| 120
| 0
| 0.073705
| -0.381999
| 0.381999
| 0.073705
| 1.227273
| 2
| 2.727273
| 35.495691
| 10.111199
| 2.072328
| -2.204192
| 2.248227
| -2.25281
| 6.308865
| 0.294823
| 2.51256
| 1.954332
| 595.902004
| 15.949383
| 13.772027
| 14.527956
| 10.63456
| 8.168001
| 8.545965
| 5.73448
| 6.170916
| 4.112581
| 4.347678
| 2.745652
| 2.911995
| -1.32
| 92,030.062691
| 17.040493
| 8.348732
| 4.586609
| 138.230157
| 10.216698
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 25.448414
| 63.665118
| 28.334928
| 5.516701
| 0
| 28.191251
| 0
| 9.883888
| 0
| 39.654696
| 24.951058
| 35.484945
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 35.559998
| 0
| 0
| 33.612855
| 30.462312
| 5.022633
| 10.902925
| 0
| 28.16
| 0
| 0
| 0
| 0
| 6.041841
| 41.123279
| 12.965578
| 0
| 30.462312
| 35.971888
| 11.60094
| 0
| 6.037305
| 6.855185
| 5.466121
| 2.073932
| 0
| 8.345931
| 4.210529
| 10.122109
| 0
| 0.5
| 22
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 4
| 8
| 0
| 0
| 0
| 2
| 4.8106
| 96.8597
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
|
2,718
| 11.546848
| 11.546848
| 0.15037
| -4.093197
| 0.763029
| 295.729
| 289.681
| 294.948825
| 92
| 0
| 0.285291
| -0.344498
| 0.344498
| 0.285291
| 1.352941
| 2
| 2.588235
| 35.495694
| 10.292364
| 2.252006
| -2.135312
| 2.326138
| -2.163267
| 7.905495
| 0.595945
| 2.13485
| 2.822318
| 723.730856
| 12.844935
| 8.084069
| 10.472991
| 7.716162
| 4.133748
| 7.498095
| 3.177711
| 6.715534
| 2.030057
| 4.682163
| 1.301055
| 3.442354
| -1.16
| 4,303.857521
| 12.300954
| 3.667479
| 2.136502
| 102.400407
| 5.316789
| 16.129502
| 0
| 10.023291
| 10.023291
| 0
| 0
| 13.556771
| 8.417797
| 4.397711
| 11.60094
| 12.132734
| 0
| 10.71002
| 16.835594
| 43.673444
| 0
| 0
| 9.536685
| 9.790967
| 5.316789
| 17.155367
| 0
| 0
| 10.455762
| 5.687386
| 0
| 11.60094
| 23.174129
| 20.046582
| 0
| 0
| 26.321412
| 5.022633
| 0
| 0
| 118.69
| 24.942066
| 16.835594
| 0
| 15.605503
| 0
| 12.404902
| 6.066367
| 0
| 0
| 9.7145
| 16.739914
| 48.68748
| 5.700464
| -0.741836
| 7.297503
| 0.15037
| 0
| 2.046821
| 0.9768
| 0
| -8.006492
| 0
| 17
| 3
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 2
| 10
| 1
| 0
| 0
| 0
| 2
| 0.1299
| 62.1257
| 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
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
|
2,719
| 6.872769
| 6.872769
| 0.649142
| 0.649142
| 0.500502
| 380.871
| 359.703
| 380.117922
| 138
| 0
| 0.118979
| -0.496768
| 0.496768
| 0.118979
| 0.592593
| 1.111111
| 1.62963
| 35.495705
| 9.948142
| 2.136391
| -2.141472
| 2.365762
| -1.937246
| 6.529535
| 0.41422
| 2.742573
| 2.173447
| 928.597102
| 19.225404
| 15.530913
| 16.286842
| 13.155728
| 8.490201
| 8.868166
| 5.877941
| 6.255906
| 4.300063
| 4.707263
| 2.838059
| 3.182265
| -2.91
| 1,631,853.078497
| 18.868462
| 8.650508
| 4.26178
| 164.324601
| 14.210589
| 17.248535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.866408
| 65.221291
| 5.573105
| 26.361679
| 14.210589
| 22.206331
| 0
| 0
| 0
| 0
| 21.329393
| 89.486759
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 11.60094
| 21.329393
| 0
| 0
| 16.690354
| 72.796405
| 0
| 10.605391
| 0
| 27.69
| 0
| 0
| 0
| 0
| 5.032286
| 39.511995
| 0
| 21.329393
| 72.796405
| 0
| 25.811529
| 15.914671
| 6.872769
| 0
| 0.649142
| 3.791386
| 2.358904
| 23.408568
| 0
| 0
| 4.949005
| 0.130435
| 27
| 0
| 3
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 0
| 4
| 6
| 0
| 0
| 0
| 3
| 5.8678
| 110.751
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC(=CC=C3)OC
|
2,720
| 9.529599
| 9.529599
| 0.026235
| -0.026235
| 0.729523
| 214.051
| 209.011
| 212.974819
| 66
| 0
| 0.160159
| -0.504272
| 0.504272
| 0.160159
| 1.230769
| 2
| 2.769231
| 35.496835
| 10.181388
| 2.081576
| -2.027193
| 2.349145
| -1.804079
| 6.391472
| 0.480399
| 2.14624
| 2.966873
| 470.36651
| 9.422285
| 6.459757
| 7.971615
| 6.198377
| 3.616069
| 4.371998
| 2.588389
| 3.402789
| 1.768987
| 2.369812
| 1.157207
| 1.673274
| -0.99
| 1,131.068422
| 8.601279
| 3.05275
| 1.321162
| 84.733482
| 5.106527
| 5.516701
| 5.749512
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 23.20188
| 18.199101
| 11.583068
| 10.045267
| 5.106527
| 34.104805
| 0
| 4.983979
| 0
| 0
| 0
| 34.441211
| 0
| 5.749512
| 0
| 0
| 5.749512
| 23.20188
| 10.090506
| 0
| 0
| 0
| 24.395945
| 10.045267
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 10.772145
| 15.925558
| 0
| 6.066367
| 18.329578
| 0
| 4.983979
| 23.20188
| 0
| 11.61722
| 3.983519
| 10.939938
| 0.430556
| -0.026235
| 5.032472
| 1.578086
| 0
| 0
| 0
| 13
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 3.2472
| 53.4278
| 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=C2Cl)Cl)O)N=C1
|
2,721
| 9.059691
| 9.059691
| 0.277222
| 0.277222
| 0.612519
| 156.612
| 147.54
| 156.034193
| 54
| 0
| 0.11571
| -0.507944
| 0.507944
| 0.11571
| 1.2
| 1.6
| 2
| 35.495691
| 10.139403
| 1.993129
| -2.011776
| 2.239387
| -1.790472
| 6.316561
| 0.474208
| 1.82359
| 3.310533
| 232.429658
| 7.723615
| 5.979879
| 6.735808
| 4.609061
| 3.06729
| 3.445254
| 2.393548
| 2.771513
| 1.421208
| 2.01739
| 0.923043
| 1.032152
| -0.69
| 153.18156
| 7.417411
| 2.506569
| 1.241726
| 65.258787
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 37.107112
| 5.022633
| 0
| 5.106527
| 11.60094
| 0
| 0
| 0
| 13.847474
| 0
| 28.28227
| 0
| 5.749512
| 0
| 0
| 5.749512
| 11.60094
| 5.106527
| 0
| 13.847474
| 11.126903
| 12.132734
| 5.022633
| 0
| 0
| 20.23
| 0
| 0
| 0
| 5.749512
| 0
| 16.149536
| 0
| 12.132734
| 13.847474
| 0
| 16.707467
| 0
| 5.838519
| 0
| 9.793765
| 1.83179
| 0.277222
| 3.296296
| 0
| 3.740185
| 0
| 0.25
| 10
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 2.66244
| 42.5908
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=CC(=C1Cl)C)O
|
2,722
| 10.248885
| 10.248885
| 0.008842
| -0.925423
| 0.81606
| 245.662
| 233.566
| 245.045486
| 88
| 0
| 0.404084
| -0.490758
| 0.490758
| 0.404084
| 1.375
| 2
| 2.5625
| 35.495691
| 10.320464
| 2.069453
| -2.112788
| 2.149882
| -2.266003
| 6.301048
| 0.041935
| 2.253381
| 2.281228
| 341.177195
| 11.966255
| 8.428238
| 9.184167
| 7.575387
| 4.563443
| 4.941407
| 3.048788
| 3.485223
| 1.674003
| 1.92598
| 0.949679
| 1.075667
| -1.46
| 3,389.084392
| 12.608776
| 6.194329
| 4.85836
| 97.717175
| 20.313921
| 25.067242
| 0
| 0
| 0
| 6.09324
| 0
| 4.794537
| 0
| 0
| 11.60094
| 24.265468
| 5.022633
| 0
| 19.37479
| 17.69418
| 0
| 0
| 5.733667
| 6.103966
| 13.213764
| 29.288102
| 0
| 5.749512
| 10.47053
| 4.794537
| 5.749512
| 11.60094
| 30.517498
| 4.736863
| 0
| 0
| 24.265468
| 5.022633
| 0
| 0
| 81.78
| 12.197206
| 9.901065
| 0
| 13.213764
| 10.772145
| 0
| 0
| 24.265468
| 0
| 4.736863
| 22.07147
| 9.613236
| 5.68263
| 10.248885
| 9.931942
| 4.736918
| 0.571782
| 6.6809
| -1.839147
| -0.182703
| 0
| 0.3
| 16
| 3
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 6
| 5
| 0
| 0
| 0
| 1
| 1.175
| 58.4892
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1OCC(COC(=O)N)O)Cl
|
2,723
| 5.966028
| 5.966028
| 0.320247
| 0.320247
| 0.824007
| 274.795
| 255.643
| 274.123676
| 100
| 0
| 0.047834
| -0.309365
| 0.309365
| 0.047834
| 1.105263
| 1.842105
| 2.421053
| 35.495691
| 9.916624
| 2.149342
| -2.191251
| 2.270868
| -2.166549
| 6.300881
| 0.388957
| 2.417397
| 2.258475
| 493.9172
| 13.664926
| 11.382758
| 12.138687
| 9.164704
| 6.477084
| 6.855048
| 4.950691
| 5.387127
| 3.182153
| 3.43413
| 2.14979
| 2.275779
| -1.38
| 22,742.870001
| 14.038108
| 6.689859
| 4.049073
| 119.595956
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 29.800041
| 56.889842
| 22.831311
| 0
| 0
| 11.60094
| 0
| 9.883888
| 0
| 12.338728
| 20.6401
| 64.941426
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 30.523989
| 0
| 0
| 23.596107
| 48.661413
| 5.022633
| 0
| 0
| 16.13
| 0
| 0
| 0
| 0
| 5.917906
| 23.682139
| 5.563451
| 0
| 30.462312
| 42.178333
| 11.60094
| 0
| 5.966028
| 6.70458
| 0.774195
| 2.385762
| 0.320247
| 14.170506
| 2.902339
| 1.031614
| 4.189173
| 0.3125
| 19
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 3
| 5
| 0
| 0
| 0
| 2
| 3.8186
| 80.703
| 0
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
|
2,724
| 6.209384
| 6.209384
| 0.797538
| 0.797538
| 0.791805
| 318.873
| 299.721
| 318.095747
| 110
| 0
| 0.05673
| -0.339551
| 0.339551
| 0.05673
| 1.047619
| 1.809524
| 2.619048
| 35.495692
| 10.174863
| 2.2242
| -2.328329
| 2.481149
| -2.248646
| 7.993774
| 0.402149
| 2.464689
| 1.943763
| 642.437277
| 14.819626
| 12.343412
| 13.915838
| 10.147867
| 7.136711
| 8.331172
| 5.490301
| 7.010513
| 3.574795
| 4.94016
| 2.588412
| 3.830862
| -1.16
| 72,649.159941
| 14.763801
| 6.304372
| 3.20327
| 135.25342
| 9.799819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.495559
| 57.392757
| 21.358357
| 11.374773
| 0
| 34.737597
| 0
| 4.89991
| 0
| 16.211789
| 32.084767
| 47.487203
| 0
| 0
| 4.89991
| 11.374773
| 0
| 23.362825
| 32.084767
| 0
| 0
| 6.420822
| 52.255536
| 5.022633
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 0
| 24.532968
| 21.16574
| 0
| 17.828252
| 60.293366
| 11.60094
| 0
| 8.033372
| 7.222372
| 0.797538
| 2.514795
| 0
| 14.766852
| 1.122971
| 2.0881
| 4.231779
| 0.294118
| 21
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 4.8944
| 92.194
| 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
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
|
2,725
| 11.702012
| 11.702012
| 0.005974
| -3.827371
| 0.879458
| 276.745
| 263.641
| 276.033541
| 94
| 0
| 0.328193
| -0.33733
| 0.33733
| 0.328193
| 1.294118
| 1.882353
| 2.411765
| 35.495692
| 10.364339
| 2.161341
| -2.072487
| 2.130152
| -2.391216
| 7.896641
| 0.245586
| 2.260517
| 2.750346
| 484.777404
| 12.888905
| 9.234572
| 10.806998
| 7.953526
| 5.016715
| 6.877843
| 3.31532
| 5.434158
| 1.886558
| 3.485427
| 1.069326
| 2.123795
| -1.27
| 4,729.001746
| 13.793573
| 5.880637
| 4.239006
| 105.21646
| 5.316789
| 0
| 0
| 0
| 10.023291
| 6.031115
| 0
| 17.934429
| 0
| 0
| 18.524677
| 30.68629
| 11.56739
| 4.895483
| 13.212334
| 27.655346
| 0
| 10.038883
| 0
| 18.240042
| 6.544756
| 29.288102
| 0
| 0
| 10.038883
| 4.794537
| 0
| 11.60094
| 20.993668
| 10.023291
| 0
| 13.344559
| 29.160952
| 5.022633
| 0
| 0
| 75.27
| 16.054406
| 13.212334
| 0
| 4.895483
| 11.56739
| 6.420822
| 24.265468
| 0
| 11.645832
| 5.316789
| 11.60094
| 25.30994
| 5.641496
| 11.224398
| 2.844288
| 0
| 0
| 4.816813
| 0.730568
| 2.287645
| -3.827371
| 0.3
| 17
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 7
| 4
| 0
| 0
| 0
| 1
| 1.7379
| 65.4632
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
|
2,726
| 11.157757
| 11.157757
| 0.130385
| -0.470123
| 0.818819
| 213.664
| 201.568
| 213.055656
| 76
| 0
| 0.411371
| -0.446592
| 0.446592
| 0.411371
| 1.5
| 2.214286
| 2.785714
| 35.495691
| 10.304344
| 2.04381
| -2.087312
| 2.145181
| -2.173295
| 6.304322
| 0.129676
| 2.011035
| 2.559926
| 325.652966
| 10.552042
| 8.081212
| 8.837141
| 6.575387
| 4.309001
| 4.686965
| 3.089411
| 3.525847
| 1.413758
| 1.648855
| 0.927625
| 1.117913
| -1.22
| 1,087.970162
| 10.858247
| 4.86182
| 3.661951
| 88.019367
| 4.736863
| 0
| 0
| 0
| 0
| 6.09324
| 5.316789
| 4.794537
| 0
| 0
| 17.667307
| 32.046576
| 10.71002
| 6.103966
| 9.5314
| 23.381566
| 0
| 0
| 0
| 19.951441
| 5.316789
| 29.288102
| 0
| 0
| 5.316789
| 10.481923
| 0
| 11.60094
| 12.197206
| 4.736863
| 0
| 13.847474
| 24.265468
| 5.022633
| 0
| 0
| 38.33
| 6.09324
| 4.794537
| 0
| 6.103966
| 10.71002
| 0
| 0
| 38.112943
| 0
| 5.316789
| 16.337803
| 4.900872
| 5.741914
| 11.157757
| 3.144719
| 0.627917
| 0
| 6.893298
| -0.600508
| 3.578476
| 0
| 0.3
| 14
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 3.2969
| 56.6917
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)OC(=O)NC1=CC(=CC=C1)Cl
|
2,727
| 6.208828
| 6.208828
| 0.798371
| 0.798371
| 0.654221
| 315.869
| 297.725
| 315.084848
| 108
| 0
| 0.041247
| -0.309092
| 0.309092
| 0.041247
| 1.047619
| 1.809524
| 2.619048
| 35.495692
| 9.958149
| 2.199397
| -2.222351
| 2.455341
| -2.118561
| 7.9922
| 0.417073
| 2.464689
| 2.062891
| 691.367724
| 14.819626
| 12.266442
| 13.838868
| 10.147867
| 7.070193
| 8.264654
| 5.448453
| 6.968666
| 3.553702
| 4.940618
| 2.530384
| 3.788896
| -1.22
| 72,649.159941
| 14.706242
| 6.266454
| 3.179692
| 135.168926
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 47.637946
| 61.481641
| 21.358357
| 0
| 0
| 28.935929
| 0
| 4.89991
| 0
| 16.211789
| 20.6401
| 64.690126
| 0
| 0
| 0
| 0
| 0
| 23.362825
| 25.54001
| 0
| 0
| 17.547725
| 58.331557
| 5.022633
| 5.573105
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 17.988211
| 26.490974
| 0
| 17.828252
| 61.469476
| 11.60094
| 0
| 8.033649
| 4.816678
| 0.798371
| 3.879332
| 0
| 14.779815
| 3.375995
| 1.050306
| 4.210297
| 0.222222
| 21
| 0
| 1
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 5.188
| 92.267
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
|
2,728
| 5.937656
| 5.937656
| 0.05213
| -2.918479
| 0.548341
| 350.591
| 339.503
| 348.926284
| 102
| 0
| 0.381356
| -0.403962
| 0.403962
| 0.381356
| 1.166667
| 1.722222
| 2.222222
| 35.49902
| 10.470711
| 2.237519
| -2.204641
| 2.50534
| -2.032199
| 8.072979
| 0.215805
| 2.261184
| 3.006125
| 464.616237
| 13.759149
| 9.652878
| 13.631588
| 8.414833
| 5.017495
| 8.707427
| 2.922029
| 7.029482
| 1.627235
| 4.972433
| 1.004627
| 3.594529
| 0.39
| 6,946.358281
| 16.444377
| 7.246563
| 4.494248
| 125.741182
| 4.523747
| 5.022633
| 5.15311
| 5.879988
| 0
| 6.718607
| 9.047494
| 0
| 4.983979
| 0
| 34.80282
| 19.913841
| 11.806856
| 18.236397
| 13.571241
| 53.328283
| 0
| 4.983979
| 0
| 13.847474
| 13.213764
| 21.264744
| 0
| 5.879988
| 4.523747
| 0
| 5.879988
| 41.521427
| 18.197742
| 20.85435
| 0
| 13.847474
| 6.066367
| 15.198376
| 0
| 0
| 40.58
| 6.718607
| 0
| 0
| 21.078365
| 13.213764
| 0
| 6.066367
| 13.847474
| 0
| 4.983979
| 60.180917
| 16.056113
| 22.67465
| 3.902197
| 0.498873
| 0
| 0.05213
| 1.421967
| 0
| 1.366292
| 0
| 0.444444
| 18
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 0
| 9
| 6
| 0
| 0
| 0
| 1
| 4.7181
| 77.432
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
|
2,729
| 13.684067
| 13.684067
| 0.018439
| -2.854047
| 0.141817
| 478.885
| 455.701
| 478.114293
| 176
| 0
| 0.211251
| -0.507174
| 0.507174
| 0.211251
| 1.151515
| 1.757576
| 2.30303
| 35.495692
| 9.53128
| 2.679409
| -2.525943
| 2.571815
| -2.698169
| 6.35866
| -0.169109
| 2.694601
| 2.049595
| 1,197.02139
| 24.781574
| 17.957199
| 18.713128
| 15.183205
| 10.075904
| 10.453868
| 9.078666
| 9.485867
| 7.056474
| 7.371444
| 5.565973
| 5.914762
| -2.92
| 10,976,432.092453
| 23.245326
| 7.037537
| 2.748762
| 192.732503
| 31.266304
| 17.081781
| 17.267395
| 11.56649
| 0
| 0
| 19.283521
| 0
| 0
| 0
| 11.60094
| 39.572637
| 27.995001
| 17.206343
| 39.916249
| 34.70984
| 0
| 4.89991
| 17.56948
| 30.588501
| 14.095344
| 45.311579
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 11.60094
| 73.520517
| 19.984662
| 11.835812
| 24.471462
| 29.162043
| 5.022633
| 5.759165
| 0
| 181.62
| 74.967475
| 39.916249
| 0
| 22.570358
| 0
| 0
| 38.051725
| 0
| 0
| 0
| 17.334607
| 0
| 6.272376
| 41.27906
| 54.173249
| -1.14587
| -8.396196
| 1.233971
| -0.278771
| 1.333426
| 2.973199
| 0.409091
| 33
| 7
| 10
| 3
| 0
| 3
| 1
| 0
| 1
| 10
| 6
| 11
| 1
| 2
| 0
| 2
| 4
| 0.2824
| 115.1214
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O
|
2,730
| 11.963106
| 11.963106
| 0.062538
| -4.05896
| 0.75604
| 338.772
| 327.684
| 338.012806
| 114
| 0
| 0.253985
| -0.363115
| 0.363115
| 0.253985
| 1.181818
| 1.863636
| 2.545455
| 35.495694
| 9.94495
| 2.425807
| -2.24659
| 2.361603
| -2.39892
| 7.888828
| 0.047441
| 2.713494
| 2.229557
| 897.465892
| 16.120956
| 11.076973
| 12.649399
| 10.232017
| 6.205257
| 8.129541
| 4.900328
| 6.837374
| 3.511417
| 4.903874
| 2.469706
| 3.540946
| -1.93
| 86,096.454294
| 14.984563
| 4.786022
| 2.18672
| 131.122101
| 10.423316
| 4.895483
| 5.724986
| 10.023291
| 5.90718
| 0
| 4.794537
| 13.556771
| 0
| 0
| 35.866408
| 18.199101
| 16.690354
| 5.022633
| 18.318862
| 27.531411
| 0
| 5.316789
| 5.138974
| 10.620469
| 0
| 64.177557
| 0
| 0
| 10.455762
| 0
| 0
| 11.60094
| 19.431504
| 15.748277
| 0
| 21.484892
| 47.360053
| 5.022633
| 0
| 0
| 109.49
| 21.655456
| 18.318862
| 0
| 15.481568
| 11.126903
| 6.066367
| 12.132734
| 24.265468
| 0
| 5.316789
| 16.739914
| 23.118859
| 5.833688
| 11.642478
| 18.350087
| -1.030959
| -0.453513
| 10.376098
| 0
| 0
| -4.05896
| 0.071429
| 22
| 4
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 3
| 8
| 2
| 0
| 0
| 0
| 3
| 0.9242
| 79.7322
| 0
| 1
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O
|
2,731
| 10.634883
| 10.634883
| 0.456235
| -0.456235
| 0.653514
| 169.567
| 165.535
| 168.993056
| 56
| 0
| 0.416783
| -0.407862
| 0.416783
| 0.407862
| 1.454545
| 2.272727
| 3.090909
| 35.495691
| 10.317574
| 1.985644
| -1.855209
| 2.148177
| -1.922461
| 6.306971
| 0.55515
| 2.274388
| 2.920939
| 442.882454
| 7.844935
| 5.426512
| 6.182441
| 5.25402
| 3.039389
| 3.417353
| 2.155001
| 2.591437
| 1.380996
| 1.616094
| 0.924229
| 1.096332
| -1.22
| 479.895771
| 6.487694
| 2.134223
| 1.031576
| 66.591833
| 4.417151
| 0
| 5.58302
| 0
| 0
| 5.756063
| 4.983979
| 4.794537
| 0
| 0
| 11.60094
| 18.199101
| 5.022633
| 5.516701
| 4.417151
| 22.700661
| 0
| 4.983979
| 0
| 0
| 0
| 33.772335
| 0
| 0
| 5.756063
| 0
| 0
| 11.60094
| 4.983979
| 0
| 0
| 0
| 27.410789
| 5.022633
| 11.099721
| 0
| 46
| 5.756063
| 4.794537
| 0
| 0
| 16.122354
| 0
| 0
| 18.199101
| 0
| 4.983979
| 16.018091
| 4.753117
| 5.664222
| 13.127475
| 0.578287
| 1.154537
| -0.456235
| 4.956373
| 0
| 0
| 0
| 0
| 11
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 1.7745
| 41.8447
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 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=C1Cl)NC(=O)O2
|
2,732
| 10.66455
| 10.66455
| 0.104707
| -0.563272
| 0.653454
| 185.566
| 181.534
| 184.987971
| 62
| 0
| 0.416786
| -0.506248
| 0.506248
| 0.416786
| 1.5
| 2.25
| 3
| 35.495691
| 10.290791
| 2.046925
| -1.92631
| 2.264833
| -1.922525
| 6.321892
| 0.473634
| 2.300222
| 2.915475
| 442.847412
| 8.715178
| 5.796375
| 6.552304
| 5.664704
| 3.179662
| 3.557626
| 2.314299
| 2.721499
| 1.488413
| 1.791146
| 0.960129
| 1.123792
| -1.42
| 708.468225
| 7.241017
| 2.28193
| 0.966892
| 71.386067
| 9.523678
| 5.749512
| 5.58302
| 0
| 0
| 5.756063
| 4.983979
| 4.794537
| 0
| 0
| 11.60094
| 6.066367
| 6.066367
| 10.539334
| 9.523678
| 22.700661
| 0
| 4.983979
| 0
| 0
| 0
| 27.705967
| 0
| 5.749512
| 5.756063
| 0
| 5.749512
| 11.60094
| 10.090506
| 0
| 0
| 0
| 21.344422
| 5.022633
| 11.099721
| 0
| 66.23
| 5.756063
| 4.794537
| 0
| 10.772145
| 11.099721
| 0
| 12.132734
| 0
| 0
| 9.401129
| 16.707467
| 4.673951
| 5.583204
| 13.073254
| 9.298805
| 0.768241
| -0.667978
| 2.714969
| 0
| 0
| 0
| 0
| 12
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| 1.4801
| 43.5095
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 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
| 0
| 0
| 0
| 0
|
C1=C2C(=CC(=C1Cl)O)OC(=O)N2
|
2,733
| 10.023784
| 10.023784
| 0.171925
| -0.171925
| 0.499104
| 384.648
| 340.296
| 384.339216
| 158
| 0
| 0.058338
| -0.392773
| 0.392773
| 0.058338
| 1.107143
| 1.892857
| 2.642857
| 16.265891
| 9.604381
| 2.498997
| -2.441918
| 2.594861
| -2.35546
| 5.358435
| 0.09285
| 2.993568
| 1.695899
| 609.751825
| 20.31119
| 18.973947
| 18.973947
| 13.308386
| 12.067549
| 12.067549
| 10.831498
| 10.831498
| 8.353356
| 8.353356
| 6.658703
| 6.658703
| -0.82
| 1,818,820.023247
| 21.878531
| 9.329706
| 4.835094
| 173.935677
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 76.834599
| 86.026292
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 29.086615
| 104.427953
| 0
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 29.086615
| 98.323987
| 35.450289
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 5.41499
| 42.934089
| 62.512782
| 5.573105
| 0
| 46.425925
| 0
| 0
| 0
| 0
| 10.023784
| 4.715786
| 3.369499
| 0
| 18.220764
| 14.086832
| 0
| 0.777778
| 28
| 1
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 6
| 3
| 0
| 3
| 3
| 7.619
| 121.1888
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
|
2,734
| 11.307175
| 11.307175
| 0.144495
| -0.829615
| 0.109128
| 412.611
| 368.259
| 412.318875
| 170
| 0
| 0.30811
| -0.468914
| 0.468914
| 0.30811
| 0.862069
| 1.37931
| 1.793103
| 17.235287
| 10.016849
| 2.338301
| -2.323512
| 2.283138
| -2.380053
| 5.696111
| -0.428234
| 2.748461
| 1.994098
| 436.986956
| 21.21105
| 19.087001
| 19.087001
| 14.154126
| 11.813166
| 11.813166
| 8.219537
| 8.219537
| 5.697413
| 5.697413
| 3.701755
| 3.701755
| -0.91
| 2,326,066.255071
| 26.1256
| 16.840835
| 12.396431
| 177.982484
| 9.473726
| 6.103966
| 0
| 5.787111
| 0
| 5.969305
| 4.794537
| 4.887571
| 4.887571
| 0
| 96.470438
| 12.496842
| 13.530619
| 13.530619
| 24.043405
| 5.969305
| 0
| 0
| 0
| 121.547961
| 14.219595
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 32.079978
| 24.043405
| 0
| 109.656883
| 12.15204
| 0
| 0
| 0
| 53.99
| 11.891078
| 4.794537
| 0
| 12.390127
| 0
| 12.841643
| 90.580479
| 7.109798
| 12.15204
| 11.6606
| 14.512005
| 10.17005
| 0
| 22.090824
| 0
| 0
| -1.148929
| 0
| 22.876483
| 2.272556
| 2.989016
| 0.875
| 29
| 0
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 5
| 18
| 0
| 0
| 0
| 1
| 6.6502
| 116.4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
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| 0
| 0
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| 0
| 0
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| 0
| 0
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| 1
| 2
| 0
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| 0
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| 0
| 0
| 0
| 0
| 2
| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
|
CCCCCCCCCCCCCCCCC1(C=CC(OO1)CC(=O)OC)OC
|
2,735
| 14.62099
| 14.62099
| 0.039193
| -2.712266
| 0.019631
| 1,588.972
| 1,454.908
| 1,587.917731
| 636
| 0
| 0.33485
| -0.479316
| 0.479316
| 0.33485
| 0.714286
| 1.303571
| 1.875
| 16.565753
| 9.724295
| 2.470373
| -2.37978
| 2.357261
| -2.593008
| 5.947311
| -0.174551
| 0.816473
| 2.687565
| 3,315.315457
| 85.729864
| 68.786083
| 68.786083
| 51.941907
| 38.862232
| 38.862232
| 32.561109
| 32.561109
| 21.649483
| 21.649483
| 13.876923
| 13.876923
| -7.13
| 150,437,424,203,404,120,000,000,000,000
| 100.945207
| 47.656663
| 31.922465
| 660.018523
| 101.282674
| 17.991178
| 18.249774
| 17.721539
| 0
| 29.846526
| 28.767223
| 14.383612
| 0
| 0
| 136.073593
| 147.305522
| 47.501362
| 104.090828
| 128.483143
| 53.351311
| 0
| 15.950366
| 64.091135
| 298.520504
| 7.109798
| 95.707575
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 236.530983
| 62.098286
| 64.091135
| 188.835486
| 95.707575
| 0
| 0
| 0
| 489.63
| 221.843269
| 109.535691
| 0
| 37.043502
| 42.747402
| 32.606397
| 79.693978
| 73.617958
| 24.30408
| 22.874103
| 18.947452
| 23.035604
| 0
| 120.207465
| 152.425295
| -1.814184
| -18.011532
| -5.55235
| 0.673091
| 27.878281
| 1.15833
| 0.698795
| 112
| 16
| 29
| 0
| 2
| 2
| 0
| 0
| 0
| 24
| 16
| 29
| 29
| 0
| 1
| 1
| 2
| 5.2646
| 417.1095
| 2
| 11
| 11
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 9
| 7
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O
|
2,736
| 14.302783
| 14.302783
| 0.051174
| -2.593014
| 0.028816
| 1,472.9
| 1,342.868
| 1,471.906773
| 592
| 0
| 0.33485
| -0.479255
| 0.479255
| 0.33485
| 0.721154
| 1.307692
| 1.884615
| 16.552577
| 9.724296
| 2.463255
| -2.37011
| 2.352981
| -2.590727
| 5.9463
| -0.170133
| 0.805968
| 2.490241
| 3,002.950927
| 79.5836
| 64.829668
| 64.829668
| 48.24353
| 36.740073
| 36.740073
| 31.041986
| 31.041986
| 20.751258
| 20.751258
| 13.27134
| 13.27134
| -6.07
| 150,061,045,009,923,960,000,000,000
| 94.010457
| 44.28113
| 29.245435
| 616.327931
| 91.439283
| 11.887211
| 12.145807
| 17.721539
| 0
| 17.907916
| 23.972686
| 9.589074
| 0
| 0
| 136.073593
| 153.726344
| 41.080541
| 103.773972
| 109.050678
| 41.4127
| 0
| 15.950366
| 64.091135
| 285.995716
| 7.109798
| 95.707575
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 213.381878
| 47.772349
| 64.091135
| 182.414664
| 95.707575
| 0
| 0
| 0
| 426.03
| 190.959048
| 94.840089
| 0
| 31.470398
| 48.320506
| 24.993683
| 80.727755
| 86.617715
| 24.30408
| 22.874103
| 14.210589
| 17.12524
| 0
| 93.686802
| 143.35521
| -1.486718
| -13.613406
| -5.182041
| 6.619122
| 28.659617
| 1.169507
| 0.708861
| 104
| 15
| 25
| 0
| 2
| 2
| 0
| 0
| 0
| 21
| 15
| 25
| 25
| 0
| 1
| 1
| 2
| 5.8781
| 394.9767
| 1
| 11
| 11
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 7
| 6
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O
|
2,737
| 14.601394
| 14.601394
| 0.02346
| -2.692413
| 0.021863
| 1,514.937
| 1,382.889
| 1,513.917337
| 608
| 0
| 0.33485
| -0.479316
| 0.479316
| 0.33485
| 0.719626
| 1.317757
| 1.897196
| 16.564402
| 9.773018
| 2.448838
| -2.37977
| 2.338455
| -2.593008
| 5.945232
| -0.174531
| 0.822649
| 2.690132
| 3,094.735085
| 81.652514
| 66.22948
| 66.22948
| 49.732365
| 37.886725
| 37.886725
| 31.613261
| 31.613261
| 20.657692
| 20.657692
| 13.51918
| 13.51918
| -6.56
| 1,259,495,925,848,471,500,000,000,000
| 96.518476
| 46.834272
| 32.885449
| 633.219338
| 91.439283
| 17.991178
| 18.249774
| 17.721539
| 0
| 23.877221
| 23.972686
| 14.383612
| 0
| 0
| 149.921068
| 145.796776
| 47.501362
| 85.462073
| 113.845215
| 47.382005
| 0
| 15.950366
| 64.594051
| 298.837359
| 0
| 95.707575
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 212.241386
| 52.566886
| 64.594051
| 195.256307
| 95.707575
| 0
| 0
| 0
| 443.1
| 192.653856
| 99.634626
| 0
| 54.662559
| 42.747402
| 18.917663
| 58.075049
| 80.541695
| 51.999029
| 22.874103
| 14.210589
| 18.242131
| 0
| 107.219766
| 140.704988
| 0.025143
| -15.516574
| -4.962234
| 4.377286
| 29.992827
| 0
| 0.703704
| 107
| 15
| 26
| 0
| 2
| 2
| 0
| 0
| 0
| 21
| 15
| 26
| 28
| 0
| 1
| 1
| 2
| 6.7506
| 404.7607
| 2
| 10
| 10
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 6
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(CC(C)C)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)C)O)O)C)O)O)C(C(=O)O)O
|
2,738
| 14.552989
| 14.552989
| 0.039193
| -2.634258
| 0.021559
| 1,588.972
| 1,454.908
| 1,587.917731
| 636
| 0
| 0.33485
| -0.479316
| 0.479316
| 0.33485
| 0.723214
| 1.3125
| 1.892857
| 16.556952
| 9.724295
| 2.463495
| -2.364702
| 2.355296
| -2.582859
| 5.947007
| -0.167558
| 0.810598
| 2.656725
| 3,317.315457
| 85.729864
| 68.786083
| 68.786083
| 51.941907
| 38.862232
| 38.862232
| 32.551601
| 32.551601
| 21.71978
| 21.71978
| 13.830223
| 13.830223
| -7.13
| 955,439,294,686,884,400,000,000,000,000
| 100.945207
| 47.656663
| 31.922465
| 660.018523
| 101.282674
| 17.991178
| 18.249774
| 17.721539
| 0
| 29.846526
| 28.767223
| 14.383612
| 0
| 0
| 136.073593
| 147.305522
| 47.501362
| 104.090828
| 128.483143
| 53.351311
| 0
| 15.950366
| 64.091135
| 298.520504
| 7.109798
| 95.707575
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 236.530983
| 62.098286
| 64.091135
| 188.835486
| 95.707575
| 0
| 0
| 0
| 489.63
| 215.422447
| 109.535691
| 0
| 43.464324
| 42.747402
| 32.606397
| 79.693978
| 73.617958
| 24.30408
| 22.874103
| 18.947452
| 22.664271
| 0
| 119.107149
| 152.667225
| -1.753912
| -17.60937
| -5.451772
| 1.244647
| 27.97343
| 1.15833
| 0.698795
| 112
| 16
| 29
| 0
| 2
| 2
| 0
| 0
| 0
| 24
| 16
| 29
| 27
| 0
| 1
| 1
| 2
| 5.2646
| 417.1095
| 2
| 11
| 11
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 9
| 7
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 2
| 0
| 0
| 0
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 1
| 1
| 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
|
CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C)C(C(=O)O)O
|
2,739
| 11.380648
| 11.380648
| 0.289259
| -1.242729
| 0.739203
| 190.154
| 184.106
| 190.026609
| 70
| 0
| 0.371458
| -0.475371
| 0.475371
| 0.371458
| 1.285714
| 2
| 2.714286
| 16.407137
| 10.195489
| 2.08773
| -1.966741
| 2.105997
| -2.053955
| 5.86836
| 0.066278
| 2.174252
| 2.856132
| 553.295708
| 10.129392
| 7.05871
| 7.05871
| 6.681541
| 3.944804
| 3.944804
| 2.776213
| 2.776213
| 1.845407
| 1.845407
| 1.209337
| 1.209337
| -2.1
| 1,815.500437
| 8.496118
| 2.990703
| 1.264784
| 78.400105
| 9.523678
| 5.58302
| 5.42879
| 5.760247
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 12.132734
| 12.132734
| 6.066367
| 5.386224
| 14.318216
| 16.93855
| 0
| 0
| 0
| 0
| 0
| 46.31541
| 0
| 0
| 5.42879
| 0
| 0
| 0
| 11.075833
| 0
| 0
| 10.554785
| 39.543523
| 0
| 10.969244
| 0
| 67.51
| 5.969305
| 9.589074
| 0
| 16.772058
| 5.386224
| 6.066367
| 0
| 24.265468
| 0
| 0
| 9.523678
| 5.004491
| 0
| 21.944846
| 9.022663
| -0.054028
| -1.581895
| 7.497257
| 0
| 0
| 0
| 0
| 14
| 1
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 4
| 1
| 0
| 0
| 0
| 2
| 1.4912
| 49.4433
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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(=O)C=C(O2)C(=O)O
|
2,740
| 15.088457
| 15.088457
| 0.018332
| -1.946557
| 0.104143
| 1,167.258
| 1,084.602
| 1,166.514518
| 460
| 0
| 0.302602
| -0.50674
| 0.50674
| 0.302602
| 0.768293
| 1.414634
| 2.036585
| 16.73565
| 9.742583
| 2.540415
| -2.488147
| 2.481018
| -2.605991
| 6.110523
| -0.31393
| 1.977785
| 1.015751
| 2,598.457816
| 60.133852
| 48.271677
| 48.271677
| 38.558804
| 28.009469
| 28.009469
| 23.285338
| 23.285338
| 17.162283
| 17.162283
| 12.836341
| 12.836341
| -4.26
| 574,648,782,868,849,600
| 63.754553
| 25.754637
| 12.951585
| 474.706407
| 102.431438
| 59.473385
| 42.644503
| 6.290027
| 0
| 11.938611
| 19.178149
| 0
| 0
| 0
| 13.847474
| 71.045655
| 76.56461
| 72.995171
| 121.609586
| 34.277549
| 0
| 0
| 23.671624
| 223.345278
| 27.433359
| 28.823089
| 0
| 17.248535
| 4.736863
| 0
| 17.248535
| 0
| 220.215299
| 77.646789
| 30.595361
| 103.060991
| 12.132734
| 0
| 10.772448
| 0
| 350.11
| 187.100368
| 55.235831
| 4.794537
| 72.109365
| 0
| 0
| 60.971015
| 34.618686
| 0
| 0
| 61.579218
| 78.092286
| 0
| 53.007665
| 90.796405
| -1.428701
| -7.514002
| 3.055818
| -21.666966
| 14.75209
| 2.655406
| 0.754386
| 82
| 8
| 25
| 1
| 5
| 6
| 2
| 0
| 2
| 25
| 8
| 25
| 17
| 0
| 5
| 5
| 8
| 1.53492
| 280.9809
| 0
| 6
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 2
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 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
|
CC1C(C(COC1C2COC(C(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)OC6CC(C(C(O6)C)OC(=O)C)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O
|
2,741
| 10.739846
| 10.739846
| 0.038588
| -0.664352
| 0.642278
| 168.236
| 152.108
| 168.11503
| 68
| 0
| 0.307181
| -0.480995
| 0.480995
| 0.307181
| 1.416667
| 1.916667
| 2.166667
| 16.367577
| 10.084162
| 2.601889
| -1.963491
| 2.587992
| -2.024953
| 5.757317
| -0.138974
| 2.315215
| 2.734058
| 234.223134
| 9.516508
| 8.087513
| 8.087513
| 5.369915
| 4.249098
| 4.249098
| 4.407076
| 4.407076
| 2.689628
| 2.689628
| 1.819529
| 1.819529
| -0.79
| 419.053923
| 9.299206
| 2.611711
| 1.379954
| 73.284052
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 25.496599
| 25.180371
| 0
| 5.917906
| 9.901065
| 5.969305
| 0
| 0
| 17.250803
| 27.694949
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 17.250803
| 27.694949
| 11.649125
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 17.250803
| 0
| 0
| 5.573105
| 0
| 27.694949
| 6.07602
| 5.106527
| 0
| 0
| 10.739846
| 8.842918
| 1.166806
| -0.601944
| 0
| 2.068241
| 8.034135
| 0
| 0.7
| 12
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 0
| 1
| 1
| 2.3094
| 47.8278
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CC1C(C1(C)C)C(=O)O)C
|
2,742
| 11.36174
| 11.36174
| 0.127219
| -0.376517
| 0.700111
| 254.241
| 244.161
| 254.057909
| 94
| 0
| 0.185586
| -0.506896
| 0.506896
| 0.185586
| 0.842105
| 1.526316
| 2.263158
| 16.347086
| 10.061194
| 2.177815
| -2.107138
| 2.40055
| -1.987409
| 5.759917
| 0.442879
| 2.379436
| 2.312775
| 759.04704
| 13.405413
| 9.829726
| 9.829726
| 9.147867
| 5.70232
| 5.70232
| 4.177451
| 4.177451
| 2.857045
| 2.857045
| 2.003068
| 2.003068
| -2.75
| 26,973.28779
| 11.346641
| 4.170293
| 1.929519
| 108.079423
| 14.630206
| 28.58297
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 0
| 23.762553
| 0
| 14.630206
| 0
| 0
| 0
| 0
| 0
| 0
| 58.754264
| 0
| 34.146421
| 5.42879
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 0
| 57.742625
| 0
| 22.647398
| 0
| 70.67
| 0
| 15.007592
| 0
| 28.251513
| 5.760247
| 11.629819
| 12.132734
| 0
| 30.331835
| 0
| 4.417151
| 5.570324
| 0
| 11.36174
| 19.637373
| 0.53531
| 0.167054
| 12.894866
| 0
| 0
| 0
| 0
| 19
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 3
| 2.8228
| 70.3656
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
|
2,743
| 13.715432
| 13.715432
| 0.006052
| -1.298822
| 0.136974
| 623.711
| 582.383
| 623.306747
| 242
| 0
| 0.326104
| -0.479709
| 0.479709
| 0.326104
| 0.8
| 1.311111
| 1.8
| 16.371897
| 9.987215
| 2.355755
| -2.319388
| 2.110332
| -2.645449
| 5.943648
| -0.142008
| 2.991117
| 1.769652
| 1,354.572054
| 32.932146
| 25.233371
| 25.233371
| 21.421632
| 14.70217
| 14.70217
| 11.262341
| 11.262341
| 7.150359
| 7.150359
| 4.908338
| 4.908338
| -5.14
| 4,497,218,837.024471
| 34.3514
| 16.638231
| 11.134723
| 260.797168
| 42.530665
| 24.167363
| 5.959555
| 11.814359
| 0
| 17.969725
| 14.581479
| 14.383612
| 0
| 0
| 74.511145
| 29.886452
| 19.3864
| 6.041841
| 34.185741
| 35.743639
| 0
| 26.583943
| 16.643978
| 69.739965
| 6.544756
| 71.790574
| 0
| 0
| 32.31761
| 4.794537
| 0
| 0
| 82.710654
| 32.019792
| 5.917906
| 37.816021
| 65.656075
| 0
| 0
| 0
| 224.34
| 59.993289
| 34.185741
| 0
| 37.684682
| 17.547725
| 0
| 0
| 60.663671
| 13.847474
| 31.576348
| 5.733667
| 0
| 0
| 68.149921
| 32.525216
| 7.238285
| -3.959632
| 10.925651
| 0.511619
| 3.942273
| 0
| 0.419355
| 45
| 9
| 14
| 0
| 1
| 1
| 2
| 0
| 2
| 8
| 8
| 14
| 15
| 0
| 0
| 0
| 3
| 0.3697
| 166.1535
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 1
| 1
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O
|
2,744
| 12.045791
| 12.045791
| 0.153462
| -0.252523
| 0.748289
| 269.304
| 254.184
| 269.116427
| 102
| 0
| 0.255219
| -0.397046
| 0.397046
| 0.255219
| 0.95
| 1.6
| 2.2
| 16.150787
| 10.152076
| 2.073366
| -2.081699
| 2.180187
| -2.13042
| 6.055823
| -0.113738
| 2.412381
| 2.097675
| 635.821815
| 14.535169
| 11.012649
| 11.012649
| 9.558551
| 6.095641
| 6.095641
| 4.299911
| 4.299911
| 2.676448
| 2.676448
| 1.713524
| 1.713524
| -2.82
| 31,949.571215
| 13.607942
| 5.880451
| 3.351087
| 116.345983
| 16.367245
| 0
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 0
| 12.132734
| 36.398202
| 18.174575
| 11.374773
| 9.589074
| 28.876518
| 0
| 0
| 0
| 6.923737
| 16.367245
| 54.094388
| 0
| 0
| 16.367245
| 17.062159
| 0
| 0
| 11.814359
| 4.794537
| 0
| 17.281726
| 48.530937
| 0
| 0
| 0
| 84.22
| 0
| 9.589074
| 0
| 11.814359
| 22.62561
| 0
| 6.923737
| 48.530937
| 0
| 10.633577
| 5.733667
| 0
| 0
| 22.95212
| 5.374536
| 7.981051
| -0.405986
| 13.668914
| 0
| 1.429365
| 0
| 0.066667
| 20
| 4
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 2
| 2.4795
| 79.5533
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N
|
2,745
| 4.649526
| 4.649526
| 0.123704
| 0.123704
| 0.903201
| 262.356
| 244.212
| 262.146999
| 100
| 0
| 0.100821
| -0.371708
| 0.371708
| 0.100821
| 0.9
| 1.5
| 2
| 15.08346
| 9.852828
| 2.585804
| -2.188896
| 2.587996
| -2.252849
| 5.914083
| 0.795466
| 3.056212
| 1.797239
| 591.482503
| 13.416003
| 11.419387
| 11.419387
| 9.91065
| 7.303907
| 7.303907
| 5.653851
| 5.653851
| 4.568807
| 4.568807
| 3.5186
| 3.5186
| -2.09
| 110,512.613651
| 11.713178
| 4.480082
| 1.678073
| 119.111672
| 5.316789
| 5.83562
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 60.663671
| 17.547725
| 17.877653
| 6.544756
| 0
| 5.83562
| 0
| 5.316789
| 10.910311
| 11.835812
| 13.089513
| 71.790574
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 18.925133
| 5.41499
| 5.917906
| 17.547725
| 65.656075
| 0
| 0
| 0
| 24.39
| 0
| 0
| 0
| 5.41499
| 5.917906
| 19.510334
| 16.962523
| 0
| 0
| 70.972864
| 0
| 0
| 0
| 4.649526
| 3.462807
| 2.943333
| 1.715283
| 21.739124
| 1.159583
| 1.913676
| 0
| 0.277778
| 20
| 1
| 2
| 1
| 1
| 2
| 2
| 0
| 2
| 2
| 1
| 2
| 3
| 1
| 0
| 1
| 4
| 2.9943
| 82.0757
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4
|
2,746
| 12.501496
| 12.501496
| 0.284832
| -1.008609
| 0.635664
| 341.433
| 318.249
| 341.140927
| 128
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.304348
| 1.913043
| 2.478261
| 32.166906
| 9.812421
| 2.640686
| -2.446343
| 2.504024
| -2.723415
| 8.013147
| -0.16105
| 2.733555
| 1.709744
| 558.925243
| 16.991199
| 13.372355
| 14.188852
| 10.672156
| 7.999626
| 8.879279
| 7.266078
| 9.036963
| 5.159518
| 6.731048
| 3.840113
| 5.46551
| -1.28
| 112,152.280168
| 16.573337
| 5.374436
| 2.516109
| 138.882444
| 21.056893
| 17.457554
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 19.262465
| 26.689118
| 4.747022
| 5.538925
| 19.490139
| 29.54555
| 0
| 10.216698
| 5.733667
| 73.695085
| 0
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 55.533604
| 14.383612
| 0
| 45.951583
| 0
| 0
| 0
| 0
| 112.73
| 28.338935
| 19.490139
| 0
| 17.188232
| 12.841643
| 19.262465
| 16.661795
| 0
| 13.847474
| 5.316789
| 5.733667
| -0.586431
| 1.42216
| 37.705976
| 11.839016
| 5.304384
| -1.61915
| -1.529495
| 4.172877
| 3.623996
| 0
| 0.8
| 23
| 4
| 7
| 1
| 2
| 3
| 0
| 0
| 0
| 5
| 3
| 8
| 3
| 1
| 2
| 3
| 3
| 0.2797
| 85.6619
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 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
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C
|
2,747
| 11.416261
| 11.416261
| 0.309654
| -0.309654
| 0.718567
| 207.273
| 190.137
| 207.125929
| 82
| 0
| 0.282812
| -0.42511
| 0.42511
| 0.282812
| 1.266667
| 1.933333
| 2.6
| 16.476468
| 9.861237
| 2.18923
| -2.224857
| 2.313445
| -2.232601
| 5.186573
| 0.156294
| 2.244837
| 2.373205
| 402.573413
| 10.836499
| 9.07026
| 9.07026
| 7.181541
| 5.61121
| 5.61121
| 4.442533
| 4.442533
| 3.203471
| 3.203471
| 2.408361
| 2.408361
| -1.25
| 3,070.937167
| 10.273987
| 4.088366
| 2.05911
| 89.319581
| 5.207253
| 0
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 4.730408
| 0
| 19.262465
| 31.395199
| 11.984273
| 5.693928
| 5.207253
| 0
| 0
| 4.730408
| 0
| 44.945751
| 0
| 33.743918
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 9.937661
| 0
| 6.923737
| 49.279394
| 16.927271
| 0
| 0
| 0
| 42.23
| 0
| 10.00179
| 0
| 5.559267
| 5.917906
| 28.82943
| 25.328832
| 0
| 12.990104
| 0
| 0
| 0.822407
| 0
| 11.416261
| 9.678411
| 1.417729
| 0.357731
| 3.392573
| 5.851668
| 1.896554
| 0
| 0.583333
| 15
| 1
| 3
| 1
| 0
| 1
| 0
| 1
| 1
| 3
| 1
| 3
| 1
| 1
| 0
| 1
| 2
| 2.44172
| 58.4495
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)N(C(=C1)C2CCCCC2)O
|
2,748
| 11.591481
| 11.591481
| 0.189306
| -0.309798
| 0.886859
| 333.453
| 310.269
| 333.139865
| 124
| 0
| 0.285946
| -0.493032
| 0.493032
| 0.285946
| 1.173913
| 1.869565
| 2.478261
| 32.166729
| 9.763319
| 2.311839
| -2.327232
| 2.358024
| -2.272308
| 8.149272
| -0.11847
| 2.85001
| 1.525626
| 578.434424
| 16.286246
| 13.469492
| 14.285989
| 11.039425
| 8.273378
| 9.153031
| 6.891271
| 8.0668
| 4.759399
| 5.740798
| 3.270708
| 4.130386
| -1.49
| 207,617.508093
| 16.370671
| 6.952345
| 4.282072
| 140.908608
| 4.736863
| 5.749512
| 0
| 5.90718
| 5.239212
| 0
| 14.905863
| 0
| 0
| 0
| 50.080821
| 36.95865
| 5.41499
| 11.85682
| 14.325937
| 22.908276
| 0
| 5.316789
| 5.41499
| 50.698605
| 6.606882
| 29.82892
| 0
| 5.749512
| 10.053652
| 4.794537
| 5.749512
| 11.761885
| 23.003211
| 11.215359
| 5.41499
| 44.591297
| 24.265468
| 0
| 0
| 0
| 55.4
| 0
| 9.589074
| 0
| 16.396329
| 11.835812
| 29.68173
| 32.104108
| 0
| 24.265468
| 12.240526
| 4.736863
| 5.973036
| 1.070357
| 22.776338
| 1.760524
| 1.346427
| 0.685834
| 7.881026
| 7.011219
| 3.078571
| 0
| 0.555556
| 23
| 1
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 1
| 5
| 5
| 1
| 1
| 2
| 3
| 3.9299
| 91.7507
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
|
2,749
| 13.291118
| 13.291118
| 0.265828
| -0.98637
| 0.61994
| 417.506
| 386.258
| 417.226371
| 164
| 0
| 0.327563
| -0.479668
| 0.479668
| 0.327563
| 1.2
| 1.9
| 2.566667
| 16.533961
| 10.022945
| 2.420235
| -2.418695
| 2.242286
| -2.614526
| 5.874495
| -0.174172
| 2.902559
| 1.734614
| 741.54837
| 21.509861
| 17.457397
| 17.457397
| 14.507239
| 10.782504
| 10.782504
| 7.823123
| 7.823123
| 5.74971
| 5.74971
| 4.261187
| 4.261187
| -2.45
| 5,816,449.964157
| 22.240046
| 10.540583
| 5.370008
| 176.690825
| 9.84339
| 12.083682
| 0
| 0
| 5.90718
| 11.938611
| 19.914775
| 9.80345
| 0
| 0
| 30.331835
| 51.012118
| 13.089513
| 12.648723
| 24.227002
| 17.84579
| 0
| 15.334614
| 0
| 63.574189
| 19.696395
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 70.79206
| 25.541296
| 0
| 44.591297
| 30.331835
| 0
| 0
| 0
| 99.18
| 24.094828
| 19.490139
| 0
| 18.483367
| 38.772799
| 18.405095
| 5.008913
| 6.923737
| 35.340748
| 5.316789
| 4.736863
| 5.235602
| 0
| 37.596671
| 16.085449
| 1.105498
| -1.635099
| 7.765943
| 3.67201
| 3.340593
| 0
| 0.590909
| 30
| 2
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 2
| 8
| 8
| 0
| 2
| 2
| 3
| 1.5955
| 110.4185
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O
|
2,750
| 13.27501
| 13.27501
| 0.00246
| -0.924261
| 0.226119
| 492.528
| 464.304
| 492.189651
| 188
| 0
| 0.336567
| -0.459805
| 0.459805
| 0.336567
| 0.972222
| 1.638889
| 2.277778
| 16.62863
| 9.800044
| 2.380802
| -2.299944
| 2.397147
| -2.324973
| 5.995635
| -0.384484
| 2.864272
| 1.937627
| 1,215.63779
| 26.078775
| 20.354475
| 20.354475
| 17.328606
| 11.307858
| 11.307858
| 8.027692
| 8.027692
| 5.555692
| 5.555692
| 3.931755
| 3.931755
| -4.24
| 85,384,500.129516
| 26.366245
| 12.459574
| 6.453512
| 208.754507
| 19.527377
| 13.213764
| 0
| 0
| 5.687386
| 11.938611
| 10.114318
| 9.589074
| 0
| 0
| 48.54059
| 31.050397
| 30.63661
| 28.594308
| 28.722974
| 23.702017
| 0
| 5.316789
| 0
| 19.76538
| 26.930443
| 104.454833
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 43.792365
| 23.799663
| 10.114318
| 30.892283
| 83.213611
| 0
| 6.07602
| 0
| 117
| 22.779828
| 19.703393
| 0
| 36.654241
| 16.95753
| 5.563451
| 25.308899
| 25.989862
| 36.407855
| 5.316789
| 14.210589
| 15.813279
| 0
| 37.25606
| 14.485055
| 2.497714
| -2.230522
| 15.394464
| 3.538775
| 3.593514
| 1.484994
| 0.259259
| 36
| 1
| 9
| 0
| 1
| 1
| 2
| 0
| 2
| 8
| 1
| 9
| 10
| 0
| 0
| 0
| 3
| 4.2758
| 133.6431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC
|
2,751
| 12.296988
| 12.296988
| 0.109476
| -0.109476
| 0.817664
| 342.439
| 316.231
| 342.194343
| 134
| 0
| 0.247899
| -0.493561
| 0.493561
| 0.247899
| 1.2
| 2
| 2.8
| 16.476813
| 9.941064
| 2.209379
| -2.308851
| 2.222425
| -2.377936
| 5.793424
| -0.132313
| 2.647983
| 1.451789
| 777.850082
| 17.648054
| 14.792914
| 14.792914
| 12.13103
| 9.148834
| 9.148834
| 6.820134
| 6.820134
| 5.014686
| 5.014686
| 3.483926
| 3.483926
| -2.3
| 573,415.436522
| 17.520699
| 8.187298
| 4.618877
| 147.537671
| 14.620751
| 5.749512
| 0
| 11.466447
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 19.262465
| 43.527933
| 36.479626
| 6.606882
| 9.5314
| 16.810105
| 0
| 9.883888
| 0
| 50.987592
| 13.654554
| 40.685639
| 0
| 5.749512
| 10.29613
| 0
| 5.749512
| 0
| 35.487463
| 4.794537
| 0
| 44.945751
| 35.126373
| 0
| 10.902925
| 0
| 62.4
| 0
| 9.589074
| 0
| 11.466447
| 25.490366
| 29.49408
| 25.328832
| 6.066367
| 30.146683
| 4.983979
| 4.736863
| 5.757218
| 0
| 28.304071
| 0.935378
| 0.686019
| 0.9715
| 9.295259
| 7.270406
| 0.513003
| 1.933813
| 0.5
| 25
| 1
| 5
| 1
| 0
| 1
| 1
| 1
| 2
| 3
| 1
| 5
| 6
| 1
| 0
| 1
| 3
| 3.4782
| 98.9407
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3
|
2,752
| 11.418944
| 11.418944
| 0.08957
| 0.08957
| 0.755913
| 369.469
| 342.253
| 369.216475
| 144
| 0
| 0.224213
| -0.493588
| 0.493588
| 0.224213
| 1.148148
| 2.037037
| 2.925926
| 16.47678
| 9.95353
| 2.193827
| -2.218027
| 2.283843
| -2.183895
| 5.934905
| -0.115936
| 3.168056
| 1.22188
| 782.429302
| 18.476481
| 15.692927
| 15.692927
| 13.292826
| 10.117527
| 10.117527
| 7.504215
| 7.504215
| 5.517184
| 5.517184
| 4.010847
| 4.010847
| -2.44
| 2,867,838.425786
| 17.948184
| 8.499675
| 4.45872
| 159.029449
| 10.053652
| 5.749512
| 5.824404
| 5.90718
| 0
| 0
| 4.794537
| 4.681803
| 0
| 5.098682
| 19.262465
| 66.293431
| 18.52903
| 12.648723
| 9.5314
| 11.594566
| 0
| 20.207255
| 0
| 70.250057
| 11.923671
| 29.586957
| 0
| 5.749512
| 10.053652
| 5.687386
| 5.749512
| 0
| 32.721317
| 17.63618
| 0
| 68.79627
| 18.199101
| 0
| 0
| 0
| 81.93
| 0
| 4.794537
| 0
| 5.90718
| 19.069544
| 48.508041
| 32.104108
| 0
| 18.199101
| 25.524044
| 4.736863
| 7.947111
| 0
| 11.418944
| 15.242677
| 2.061951
| 1.967681
| 6.377731
| 10.473845
| 0.676726
| 0
| 0.6
| 27
| 1
| 7
| 1
| 1
| 2
| 1
| 1
| 2
| 6
| 1
| 7
| 7
| 1
| 0
| 1
| 4
| 3.4647
| 101.7647
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
|
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
|
2,753
| 9.867529
| 9.867529
| 0.318397
| -0.615648
| 0.663846
| 219.288
| 202.152
| 219.137162
| 86
| 0
| 0.101304
| -0.397657
| 0.397657
| 0.101304
| 1.5
| 2.1875
| 2.75
| 16.267244
| 10.048206
| 2.09366
| -2.144731
| 2.180099
| -2.274562
| 5.549391
| 0.171386
| 2.261103
| 2.765935
| 395.740613
| 12.129392
| 9.565636
| 9.565636
| 7.540913
| 5.252367
| 5.252367
| 4.037238
| 4.037238
| 2.302024
| 2.302024
| 1.343172
| 1.343172
| -1.57
| 3,267.293509
| 12.4993
| 5.496328
| 3.227788
| 95.697622
| 16.156983
| 6.069221
| 0
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 19.913841
| 17.696186
| 18.273984
| 11.667418
| 5.106527
| 5.687386
| 5.261892
| 5.316789
| 0
| 25.993282
| 12.278424
| 29.326004
| 0
| 6.069221
| 11.050456
| 5.687386
| 0
| 0
| 17.693125
| 0
| 11.331113
| 31.078344
| 18.199101
| 0
| 0
| 0
| 82.07
| 6.103966
| 5.106527
| 0
| 0
| 29.400886
| 0
| 0
| 18.199101
| 19.916696
| 5.316789
| 10.995559
| 0
| 0
| 0
| 21.814715
| 7.153708
| 0
| 7.328503
| -0.615648
| 4.485389
| 0
| 0.416667
| 16
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 4
| 4
| 0
| 0
| 0
| 1
| 1.17188
| 63.6679
| 0
| 1
| 1
| 1
| 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
| 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
| 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
|
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
|
2,754
| 8.42713
| 8.42713
| 0.50375
| 0.50375
| 0.234659
| 252.347
| 236.219
| 252.115716
| 92
| 0
| 0.203943
| -0.354752
| 0.354752
| 0.203943
| 1.705882
| 2.529412
| 3.117647
| 32.166491
| 10.386483
| 2.004052
| -2.057153
| 2.108601
| -2.351383
| 7.980548
| 0.930264
| 2.730725
| 2.130941
| 405.173776
| 12.510225
| 9.94856
| 10.765056
| 8.274387
| 5.199365
| 6.354066
| 3.26261
| 4.367782
| 2.109848
| 3.080209
| 1.175218
| 2.050346
| -1.68
| 8,399.709922
| 13.385274
| 7.570081
| 4.781785
| 104.925543
| 10.300767
| 0
| 6.193156
| 5.959555
| 0
| 0
| 10.309193
| 4.983979
| 17.023777
| 0
| 0
| 6.923737
| 30.792064
| 12.021248
| 0
| 17.72144
| 5.261892
| 20.601534
| 4.992405
| 12.676591
| 19.345282
| 17.715176
| 0
| 6.193156
| 10.633577
| 0
| 0
| 11.761885
| 35.272794
| 5.752854
| 18.378785
| 11.387856
| 11.319725
| 0
| 0
| 0
| 88.89
| 0
| 0
| 0
| 0
| 5.959555
| 29.43832
| 0
| 25.136877
| 13.116893
| 25.593939
| 5.261892
| 0
| 1.785019
| 11.151356
| 13.923213
| 2.210137
| 2.322918
| 0
| 3.535713
| 2.773132
| 1.631845
| 0.5
| 17
| 3
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 7
| 5
| 0
| 0
| 0
| 1
| 0.5974
| 69.5971
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 3
| 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
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1=C(N=CN1)CSCCNC(=NC)NC#N
|
2,755
| 11.029075
| 11.029075
| 0.222922
| -0.443088
| 0.883424
| 294.398
| 272.222
| 294.173213
| 114
| 0
| 0.095186
| -0.386748
| 0.386748
| 0.095186
| 1.318182
| 2.181818
| 2.954545
| 16.269159
| 9.733556
| 2.417008
| -2.502683
| 2.413731
| -2.544127
| 5.818019
| -0.04444
| 2.604457
| 1.669231
| 693.399591
| 15.104084
| 12.728028
| 12.728028
| 10.775188
| 8.159934
| 8.159934
| 6.608463
| 6.608463
| 5.519814
| 5.519814
| 4.288712
| 4.288712
| -1.71
| 208,236.764066
| 13.918984
| 5.488134
| 2.161924
| 130.834939
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 9.883888
| 0
| 0
| 6.578936
| 24.275121
| 48.918397
| 24.169665
| 11.620667
| 5.106527
| 10.902925
| 0
| 9.883888
| 11.835812
| 24.98745
| 13.089513
| 54.747086
| 0
| 0
| 0
| 0
| 0
| 0
| 34.121769
| 0
| 11.835812
| 24.509061
| 49.183635
| 0
| 10.902925
| 0
| 36.36
| 6.103966
| 5.106527
| 0
| 6.041841
| 11.835812
| 35.976711
| 6.420822
| 0
| 30.462312
| 28.605211
| 0
| 0
| 0
| 6.855309
| 12.098907
| 1.969713
| 1.265403
| 10.269908
| 5.761886
| 6.112208
| 0
| 0.421053
| 22
| 1
| 3
| 0
| 3
| 3
| 1
| 1
| 2
| 3
| 1
| 3
| 3
| 0
| 3
| 3
| 5
| 3.1646
| 88.4748
| 0
| 1
| 1
| 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
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
|
2,756
| 6.060185
| 6.060185
| 0.157986
| 0.157986
| 0.521026
| 154.253
| 136.109
| 154.135765
| 64
| 0
| 0.066176
| -0.36913
| 0.36913
| 0.066176
| 1.090909
| 1.636364
| 1.909091
| 16.526691
| 9.688271
| 2.474823
| -2.535062
| 2.486582
| -2.533481
| 4.972062
| -0.229208
| 1.837454
| 2.223992
| 160.956703
| 8.112884
| 7.814026
| 7.814026
| 5.019385
| 4.720527
| 4.720527
| 4.929692
| 4.929692
| 3.535889
| 3.535889
| 2.744105
| 2.744105
| -0.04
| 293.992616
| 7.600932
| 2.007032
| 1.099289
| 69.125613
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.372404
| 0
| 11.202102
| 4.736863
| 0
| 0
| 0
| 5.917906
| 57.6566
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.202102
| 4.736863
| 5.917906
| 46.454498
| 0
| 0
| 0
| 0
| 9.23
| 0
| 0
| 0
| 11.202102
| 0
| 5.917906
| 25.683286
| 0
| 0
| 20.771212
| 4.736863
| 6.060185
| 0
| 0
| 0
| 0.378472
| 0.823449
| 0
| 5.314676
| 6.756551
| 0
| 1
| 11
| 0
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 2
| 3
| 3
| 2.7441
| 45.527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 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
|
CC1(C2CCC(O1)(CC2)C)C
|
2,757
| 12.599722
| 12.599722
| 0.046971
| -0.046971
| 0.626351
| 417.506
| 386.258
| 417.226371
| 164
| 0
| 0.246161
| -0.492692
| 0.492692
| 0.246161
| 0.866667
| 1.466667
| 2
| 16.530026
| 10.1354
| 2.242088
| -2.340849
| 2.380159
| -2.505969
| 5.917339
| -0.132226
| 3.31929
| 1.539909
| 755.972838
| 21.509861
| 18.056244
| 18.056244
| 14.549575
| 10.325111
| 10.325111
| 7.481334
| 7.481334
| 5.607017
| 5.607017
| 3.854705
| 3.854705
| -2.74
| 7,709,448.770775
| 21.956679
| 10.337461
| 5.240981
| 177.512393
| 24.010408
| 0
| 11.499024
| 17.563871
| 0
| 0
| 14.488984
| 0
| 0
| 0
| 0
| 36.613849
| 45.344559
| 27.874149
| 23.799663
| 17.89038
| 0
| 14.699729
| 0
| 12.841643
| 67.142687
| 23.772206
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 0
| 93.656776
| 9.589074
| 0
| 18.405095
| 18.208754
| 0
| 6.07602
| 0
| 71.55
| 0
| 9.589074
| 0
| 11.814359
| 49.972318
| 31.494608
| 0
| 45.614167
| 9.799819
| 4.89991
| 14.210589
| 16.027215
| 0
| 30.786726
| 0
| 0.784904
| 1.756838
| 3.5973
| 5.514303
| 4.860543
| 4.672172
| 0.545455
| 30
| 0
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 0
| 8
| 7
| 0
| 2
| 2
| 3
| 1.4922
| 113.966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3
|
2,758
| 2.617264
| 2.617264
| 0.331341
| 0.331341
| 0.593592
| 368.524
| 340.3
| 368.225249
| 142
| 0
| 0.060252
| -0.375093
| 0.375093
| 0.060252
| 0.642857
| 1.142857
| 1.678571
| 15.264779
| 9.962421
| 2.247616
| -2.391469
| 2.289397
| -2.453902
| 5.315968
| 0.138787
| 2.773404
| 1.404439
| 811.209145
| 19.020451
| 16.322266
| 16.322266
| 13.898979
| 10.185845
| 10.185845
| 7.370337
| 7.370337
| 5.457228
| 5.457228
| 3.981359
| 3.981359
| -2.84
| 4,689,493.166231
| 18.519924
| 9.384748
| 4.706026
| 168.289362
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 97.071526
| 29.311131
| 26.179026
| 6.041841
| 0
| 0
| 0
| 9.799819
| 0
| 12.462662
| 26.179026
| 119.961835
| 0
| 0
| 0
| 0
| 0
| 0
| 35.978845
| 6.420822
| 0
| 22.732195
| 103.271481
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 32.599847
| 16.690354
| 0
| 0
| 113.0713
| 0
| 0
| 0
| 5.068144
| 0
| 4.119578
| 0
| 32.788333
| 5.568411
| 4.288867
| 0
| 0.230769
| 28
| 0
| 2
| 0
| 1
| 1
| 3
| 0
| 3
| 2
| 0
| 2
| 6
| 0
| 1
| 1
| 4
| 5.15
| 117.159
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1C=CCC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
|
2,759
| 2.62706
| 2.62706
| 0.337417
| 0.337417
| 0.596666
| 368.524
| 340.3
| 368.225249
| 142
| 0
| 0.060219
| -0.297133
| 0.297133
| 0.060219
| 0.642857
| 1.142857
| 1.678571
| 15.269526
| 9.962131
| 2.252722
| -2.391513
| 2.288841
| -2.472947
| 5.483145
| 0.11758
| 2.773404
| 1.398667
| 811.209145
| 19.020451
| 16.322266
| 16.322266
| 13.898979
| 10.178996
| 10.178996
| 7.373533
| 7.373533
| 5.476133
| 5.476133
| 3.99087
| 3.99087
| -2.68
| 4,689,493.166231
| 18.672581
| 9.495928
| 4.776071
| 168.289362
| 0
| 0
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 103.147546
| 16.690354
| 32.723782
| 6.041841
| 0
| 6.07602
| 0
| 9.799819
| 0
| 6.041841
| 32.723782
| 113.761881
| 0
| 0
| 0
| 0
| 0
| 0
| 42.523601
| 0
| 0
| 22.732195
| 97.071526
| 0
| 6.07602
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 32.723782
| 16.690354
| 0
| 0
| 112.947366
| 0
| 0
| 0
| 5.17169
| 0
| 4.033891
| 0
| 32.701248
| 4.513873
| 5.412632
| 0
| 0.230769
| 28
| 0
| 2
| 0
| 1
| 1
| 3
| 0
| 3
| 2
| 0
| 2
| 6
| 0
| 1
| 1
| 4
| 5.107
| 118.216
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
|
2,760
| 12.084881
| 12.084881
| 0.088479
| -1.340957
| 0.862078
| 262.221
| 252.141
| 262.058971
| 98
| 0
| 0.359992
| -0.476355
| 0.476355
| 0.359992
| 1.421053
| 2.105263
| 2.736842
| 16.696777
| 10.146702
| 2.206749
| -2.087457
| 2.343939
| -2.222015
| 5.911738
| 0.068629
| 2.839844
| 2.4291
| 749.848645
| 13.56855
| 10.043548
| 10.043548
| 9.113392
| 5.692702
| 5.692702
| 4.021265
| 4.021265
| 2.951508
| 2.951508
| 2.05516
| 2.05516
| -2.57
| 32,524.735838
| 11.516453
| 3.975071
| 1.621392
| 106.529094
| 14.580253
| 0
| 11.499024
| 17.915661
| 0
| 5.969305
| 9.47634
| 4.794537
| 5.098682
| 0
| 0
| 12.990104
| 12.611123
| 10.902925
| 19.37479
| 16.87223
| 0
| 9.780485
| 0
| 13.468494
| 6.792942
| 28.04999
| 0
| 11.499024
| 14.902516
| 0
| 11.499024
| 0
| 27.64926
| 6.544756
| 0
| 17.412202
| 16.927271
| 0
| 10.902925
| 0
| 90.65
| 17.092024
| 9.589074
| 0
| 12.179167
| 23.560481
| 0
| 10.74817
| 6.066367
| 6.923737
| 5.098682
| 14.580253
| 11.899571
| 0
| 23.120457
| 13.121411
| -0.582902
| -0.374506
| 3.140354
| 0
| 2.342283
| 0
| 0.25
| 19
| 1
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 1
| 7
| 2
| 0
| 0
| 0
| 3
| 0.8433
| 64.7593
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 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
|
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3
|
2,761
| 10.935818
| 10.935818
| 0.15497
| -1.246205
| 0.861535
| 289.158
| 275.046
| 288.032
| 98
| 0
| 0.346953
| -0.478304
| 0.478304
| 0.346953
| 1.388889
| 1.888889
| 2.277778
| 35.539343
| 10.101502
| 2.518667
| -2.21095
| 2.590266
| -2.373475
| 6.510314
| -0.151698
| 2.878438
| 2.071622
| 465.62963
| 13.552042
| 10.113497
| 11.625355
| 8.221981
| 5.624463
| 6.380392
| 5.004302
| 6.546689
| 2.99648
| 3.831911
| 1.681379
| 2.241962
| -0.93
| 11,444.668582
| 13.500473
| 4.318693
| 2.727929
| 115.656
| 9.84339
| 10.082866
| 5.601051
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 23.20188
| 12.132734
| 37.964482
| 5.917906
| 0
| 14.637928
| 29.171185
| 0
| 0
| 0
| 36.120607
| 0
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 21.010238
| 4.794537
| 0
| 31.749654
| 24.265468
| 0
| 0
| 0
| 46.53
| 15.90371
| 4.794537
| 0
| 5.917906
| 5.749512
| 11.984273
| 13.847474
| 12.132734
| 12.132734
| 0
| 33.04527
| 4.75477
| 11.972087
| 10.935818
| 8.964114
| -0.204093
| -0.334986
| 7.207622
| 0.746958
| 3.013266
| 0
| 0.461538
| 18
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 5
| 4
| 1
| 0
| 1
| 2
| 3.5898
| 70.5798
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl
|
2,762
| 14.607685
| 14.607685
| 0.137208
| -1.275102
| 0.89323
| 331.347
| 313.203
| 331.13322
| 126
| 0
| 0.340723
| -0.477497
| 0.477497
| 0.340723
| 1.25
| 1.958333
| 2.583333
| 19.142216
| 10.090181
| 2.276383
| -2.297744
| 2.377073
| -2.434892
| 5.932587
| 0.069456
| 3.403899
| 1.948598
| 882.760257
| 16.844571
| 13.088144
| 13.088144
| 11.558551
| 8.133883
| 8.133883
| 6.373312
| 6.373312
| 4.72911
| 4.72911
| 3.313858
| 3.313858
| -2.41
| 672,746.570569
| 15.137295
| 5.592173
| 2.447862
| 137.043071
| 19.890325
| 11.380672
| 0
| 5.42879
| 0
| 5.969305
| 4.794537
| 9.184952
| 0
| 0
| 0
| 24.974377
| 43.803934
| 11.204087
| 14.29148
| 22.559616
| 0
| 9.883888
| 0
| 18.883484
| 31.078935
| 39.933578
| 0
| 0
| 15.645489
| 10.077801
| 0
| 0
| 41.821958
| 0
| 5.817221
| 29.241473
| 23.124115
| 0
| 10.902925
| 0
| 74.57
| 17.215317
| 19.086017
| 0
| 16.991517
| 24.2936
| 25.931156
| 12.263211
| 6.066367
| 9.467009
| 5.316789
| 0
| 16.43241
| 0
| 25.714566
| 12.619629
| 0.159436
| -1.755301
| 3.078098
| 3.290534
| 2.960628
| 0
| 0.411765
| 24
| 2
| 6
| 1
| 1
| 2
| 1
| 1
| 2
| 5
| 2
| 7
| 3
| 1
| 1
| 2
| 4
| 1.5833
| 88.479
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
|
2,763
| 5.829074
| 5.829074
| 0.573148
| 0.573148
| 0.834168
| 216.284
| 200.156
| 216.126263
| 84
| 0
| 0.145042
| -0.485424
| 0.485424
| 0.145042
| 1.3125
| 2.1875
| 2.9375
| 16.478833
| 10.11128
| 2.259921
| -2.103419
| 2.435375
| -2.245893
| 5.845232
| 0.369129
| 3.039762
| 1.682843
| 410.14855
| 10.794682
| 9.277747
| 9.277747
| 7.932653
| 5.922263
| 5.922263
| 4.355966
| 4.355966
| 3.044102
| 3.044102
| 2.033323
| 2.033323
| -1.51
| 13,143.932736
| 9.697303
| 4.160619
| 2.031504
| 95.533066
| 10.053652
| 18.192014
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 18.199101
| 30.389368
| 6.544756
| 6.544756
| 4.736863
| 5.83562
| 0
| 5.316789
| 4.992405
| 18.759549
| 19.696395
| 29.82892
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 25.532015
| 0
| 0
| 24.323001
| 29.257873
| 0
| 0
| 0
| 33.62
| 0
| 0
| 0
| 0
| 6.606882
| 30.59255
| 18.405095
| 0
| 6.066367
| 28.508295
| 4.736863
| 5.829074
| 0
| 4.32145
| 3.216151
| 1.362127
| 2.737663
| 8.358135
| 2.610257
| 2.398476
| 0
| 0.461538
| 16
| 1
| 3
| 1
| 1
| 2
| 1
| 0
| 1
| 3
| 1
| 3
| 4
| 1
| 0
| 1
| 3
| 1.9445
| 64.2167
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC1C2=CC=CC=C2OCC3=NCCN3
|
2,764
| 9.615833
| 9.615833
| 0.284028
| -0.953287
| 0.46442
| 101.105
| 94.049
| 101.047678
| 40
| 0
| 0.327524
| -0.478081
| 0.478081
| 0.327524
| 1.857143
| 2.428571
| 2.571429
| 16.364526
| 10.496181
| 1.787214
| -1.739035
| 1.651916
| -1.946492
| 5.791485
| -0.130945
| 1.612197
| 3.264167
| 87.690584
| 5.698671
| 3.794619
| 3.794619
| 3.270056
| 1.866236
| 1.866236
| 0.976309
| 0.976309
| 0.396511
| 0.396511
| 0.168859
| 0.168859
| -0.83
| 29.01955
| 6.17
| 3.363424
| 5.17
| 41.440121
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.07602
| 0
| 12.620777
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 0
| 6.544756
| 12.15204
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.620589
| 4.794537
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 6.544756
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.615833
| 7.902222
| 4.926667
| -0.953287
| 0
| 2.391204
| 0.284028
| 0
| 0.25
| 7
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| -0.4141
| 25.8302
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CC(=O)O)N
|
2,765
| 4.875
| 4.875
| 0
| -0.472222
| 0.659756
| 298.03
| 293.998
| 296.939945
| 38
| 0
| null | null | null | null | 1
| 1
| 1
| null | null | null | null | null | null | null | null | 0.918296
| -0
| 7.60964
| 2.707107
| 2.226857
| 6.010923
| 1.414214
| 0.239046
| 5.870021
| 0.045175
| 3.327989
| 0
| 0
| 0
| 0
| 1.188312
| 2.754888
| 16.387125
| 19.005779
| 37.349678
| 47.771957
| 12.301093
| 0
| 0
| 0
| 0
| 35.317037
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.480761
| 18.836276
| 0
| 0
| 0
| 0
| 0
| 12.301093
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| 16.480761
| 0
| 0
| 0
| 0
| 12.301093
| 0
| 67
| 16.480761
| 0
| 0
| 12.301093
| 0
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| -0.472222
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.75
| 0
| 5
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 2.8107
| 22.2748
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
[NH2-].[NH2-].Cl[Pt+2]Cl
|
2,766
| 4.875
| 4.875
| 0.472222
| -0.472222
| 0.620967
| 265.984
| 265.984
| 264.901399
| 22
| 0
| null | null | null | null | 1.333333
| 1.333333
| 1.333333
| null | null | null | null | null | null | null | null | 0.918296
| 1.632993
| 2.754888
| 2.707107
| 1.072157
| 4.856223
| 1.414214
| 0.239046
| 5.870021
| 0.045175
| 3.327989
| 0
| 0
| 0
| 0
| 1.268312
| 2.754888
| 4.268312
| 3.268312
| 3.268312
| 35.500456
| 0
| 0
| 0
| 0
| 0
| 35.317037
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.480761
| 18.836276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| 16.480761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.480761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| -0.472222
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.75
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1.3765
| 11.706
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
Cl[Pt+2]Cl
|
2,767
| 12.949446
| 12.949446
| 0.138657
| -0.281615
| 0.436035
| 465.953
| 436.721
| 465.183062
| 174
| 0
| 0.254909
| -0.495842
| 0.495842
| 0.254909
| 1.28125
| 2.03125
| 2.71875
| 35.495692
| 10.002579
| 2.30785
| -2.377277
| 2.288621
| -2.545511
| 6.331526
| 0.005269
| 2.796032
| 1.491385
| 912.859666
| 23.087211
| 18.274929
| 19.030858
| 15.405417
| 10.483142
| 10.861107
| 7.673332
| 8.080532
| 5.526975
| 5.854301
| 3.758143
| 3.921806
| -2.55
| 13,242,824.737858
| 24.099528
| 11.355007
| 6.245836
| 192.117575
| 30.160955
| 17.316245
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.390415
| 0
| 0
| 11.60094
| 43.173479
| 32.810434
| 42.135958
| 23.395541
| 23.195506
| 0
| 10.216698
| 0
| 24.98745
| 46.194414
| 52.801508
| 0
| 11.499024
| 20.524182
| 10.077801
| 11.499024
| 11.60094
| 63.413643
| 4.736863
| 5.817221
| 23.199632
| 36.398202
| 5.022633
| 0
| 0
| 86.05
| 0
| 9.184952
| 0
| 23.870208
| 40.924133
| 25.931156
| 25.308899
| 25.308899
| 0
| 10.216698
| 31.545196
| 29.54568
| 6.092332
| 15.14933
| 3.34875
| 6.492605
| 0.463472
| 8.920084
| 1.417618
| 2.888253
| 3.12632
| 0.434783
| 32
| 3
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 2
| 9
| 9
| 0
| 1
| 1
| 3
| 3.3581
| 122.0366
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
|
2,768
| 4.875
| 4.875
| 0.472222
| -0.472222
| 0.620967
| 265.984
| 265.984
| 264.902496
| 24
| 0
| null | null | null | null | 1.333333
| 1.333333
| 1.333333
| null | null | null | null | null | null | null | null | 0.918296
| 1.632993
| 2.754888
| 2.707107
| 1.072157
| 4.856223
| 1.414214
| 0.239046
| 5.870021
| 0.045175
| 3.327989
| 0
| 0
| 0
| 0
| 1.268312
| 2.754888
| 4.268312
| 3.268312
| 3.268312
| 35.500456
| 0
| 0
| 0
| 0
| 0
| 35.317037
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.480761
| 18.836276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| 16.480761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.480761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.836276
| 0
| -0.472222
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.75
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1.3765
| 11.706
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
Cl[Pt]Cl
|
2,769
| 13.36732
| 13.36732
| 0.249777
| -0.562471
| 0.838867
| 324.399
| 303.231
| 324.163792
| 124
| 0
| 0.122731
| -0.36084
| 0.36084
| 0.122731
| 1.208333
| 1.958333
| 2.625
| 19.142143
| 9.813482
| 2.408959
| -2.308291
| 2.451029
| -2.283203
| 5.474587
| -0.013956
| 2.939912
| 2.018403
| 764.198583
| 17.15649
| 14.050519
| 14.050519
| 11.547679
| 8.132551
| 8.132551
| 6.513142
| 6.513142
| 4.58819
| 4.58819
| 3.408709
| 3.408709
| -2.22
| 348,132.584502
| 16.631264
| 6.721078
| 3.055802
| 141.833697
| 9.636773
| 11.418272
| 0
| 0
| 0
| 0
| 0
| 4.390415
| 5.261892
| 0
| 18.199101
| 74.437566
| 0
| 18.239555
| 9.127278
| 0
| 5.261892
| 4.89991
| 0
| 25.049576
| 20.6401
| 70.535596
| 0
| 6.069221
| 0
| 4.390415
| 0
| 0
| 25.54001
| 16.944796
| 17.148334
| 35.095449
| 42.464569
| 0
| 0
| 0
| 36.26
| 5.601051
| 4.390415
| 0
| 5.817221
| 12.170333
| 36.076754
| 12.132734
| 12.132734
| 32.294445
| 10.969131
| 9.998755
| 19.635225
| 0
| 2.145837
| 9.111023
| 3.175264
| -0.249777
| 14.458155
| 1.777312
| 1.43265
| 4.097646
| 0.35
| 24
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 4
| 5
| 0
| 0
| 0
| 3
| 3.81298
| 90.914
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
|
2,770
| 12.020602
| 12.020602
| 0.066855
| -5.191547
| 0.185283
| 489.335
| 462.119
| 489.114607
| 178
| 0
| 0.480826
| -0.385174
| 0.480826
| 0.385174
| 1.322581
| 1.935484
| 2.516129
| 31.270369
| 10.004165
| 2.508914
| -2.270854
| 2.60317
| -2.472335
| 7.60751
| -0.869963
| 2.870532
| 1.980627
| 935.572141
| 23.664926
| 17.097839
| 18.886693
| 14.036841
| 8.867988
| 11.858878
| 7.931584
| 10.975402
| 4.150914
| 6.766069
| 2.451559
| 4.570887
| -1.22
| 2,332,198.415376
| 26.035687
| 9.334083
| 7.409231
| 176.925816
| 34.953439
| 30.674518
| 6.227901
| 0
| 0
| 21.335138
| 13.614594
| 13.924634
| 9.29461
| 0
| 0
| 6.066367
| 6.196844
| 34.35678
| 51.707994
| 21.463257
| 0
| 9.551078
| 0
| 17.932918
| 53.242086
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 15.645394
| 93.247422
| 27.225085
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 212.89
| 52.48182
| 33.924512
| 0
| 12.424745
| 11.027787
| 4.5671
| 12.263211
| 21.143016
| 0
| 18.342104
| 10.47053
| 43.701683
| 0
| 34.672536
| 20.876914
| 2.271267
| -0.066855
| 1.262345
| -2.005296
| -1.588028
| -4.763454
| 0.714286
| 31
| 6
| 15
| 0
| 1
| 1
| 0
| 1
| 1
| 12
| 5
| 17
| 10
| 0
| 1
| 1
| 2
| -1.5969
| 104.394
| 0
| 2
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1(COC(C1O)N2C=CC(=NC2=O)N)O
|
2,771
| 10.874213
| 10.874213
| 0.131713
| -0.266204
| 0.592284
| 159.21
| 150.138
| 159.0354
| 56
| 0
| 0.217588
| -0.337819
| 0.337819
| 0.217588
| 1.8
| 2.5
| 2.9
| 32.166645
| 10.297402
| 2.245156
| -2.055552
| 2.196471
| -2.331899
| 8.006294
| -0.123693
| 2.153966
| 2.404785
| 169.130751
| 7.560478
| 5.716309
| 6.532805
| 4.698377
| 3.113529
| 4.162284
| 2.167667
| 3.380653
| 1.25977
| 2.413673
| 0.808183
| 1.915962
| -0.51
| 206.780719
| 7.595374
| 3.053138
| 1.733594
| 63.554147
| 5.316789
| 5.373873
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 11.761885
| 0
| 0
| 19.097412
| 0
| 9.589074
| 23.45231
| 0
| 5.316789
| 0
| 18.718432
| 5.752854
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 22.817151
| 9.589074
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 46.17
| 0
| 9.589074
| 0
| 17.064297
| 6.420822
| 5.752854
| 18.685622
| 0
| 0
| 5.316789
| 0
| 0
| 1.497315
| 21.342824
| 2.299769
| 0
| 0.844444
| 0
| 0.59287
| 1.422778
| 0
| 0.666667
| 10
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 1
| 0
| 1
| 1
| 1
| 0.1546
| 39.6867
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(=O)CCS1
|
2,772
| 12.028245
| 12.028245
| 0.096958
| -1.240208
| 0.388289
| 250.25
| 236.138
| 250.084124
| 96
| 0
| 0.289396
| -0.496919
| 0.496919
| 0.289396
| 1.222222
| 1.833333
| 2.388889
| 16.482296
| 9.756605
| 2.407397
| -2.32319
| 2.37975
| -2.339807
| 6.346795
| -0.119044
| 2.292029
| 2.694066
| 510.075083
| 13.610366
| 10.351223
| 10.351223
| 8.357948
| 5.642251
| 5.642251
| 4.556933
| 4.556933
| 3.517135
| 3.517135
| 2.306718
| 2.306718
| -2.04
| 9,009.965815
| 12.417792
| 4.011092
| 1.544748
| 104.063142
| 14.949918
| 6.103966
| 11.356349
| 5.783245
| 5.945225
| 0
| 9.589074
| 0
| 0
| 0
| 6.923737
| 19.420579
| 11.491011
| 11.835185
| 24.538992
| 11.56649
| 0
| 0
| 5.917906
| 26.875178
| 0
| 34.499724
| 0
| 0
| 0
| 0
| 0
| 0
| 27.883511
| 14.325937
| 5.917906
| 20.771212
| 34.499724
| 0
| 0
| 0
| 83.83
| 23.08482
| 9.589074
| 0
| 17.594977
| 11.146209
| 0
| 6.26208
| 6.923737
| 13.847474
| 0
| 14.949918
| 5.32741
| 0
| 23.987918
| 18.093597
| 0.633336
| -2.663601
| 0
| 1.160975
| 5.293698
| 0
| 0.384615
| 18
| 2
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 5
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| 1.721
| 62.7916
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C
|
2,773
| 11.034389
| 11.034389
| 0.39092
| -0.39092
| 0.702906
| 206.197
| 196.117
| 206.057909
| 78
| 0
| 0.335697
| -0.49648
| 0.49648
| 0.335697
| 1.133333
| 1.933333
| 2.6
| 16.477548
| 10.181463
| 2.063499
| -2.062658
| 2.292659
| -1.960153
| 5.844498
| 0.395642
| 2.264403
| 2.800943
| 541.769486
| 10.836499
| 8.442394
| 8.442394
| 7.240713
| 4.402501
| 4.402501
| 2.9959
| 2.9959
| 2.129871
| 2.129871
| 1.406216
| 1.406216
| -1.97
| 3,172.428611
| 9.579886
| 3.647999
| 1.656439
| 86.036381
| 13.890877
| 17.082044
| 0
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 18.199101
| 19.605819
| 13.890877
| 10.969244
| 0
| 0
| 0
| 0
| 14.219595
| 34.685592
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 0
| 14.219595
| 0
| 0
| 0
| 33.477156
| 0
| 10.969244
| 0
| 48.67
| 5.625586
| 4.794537
| 0
| 0
| 17.082044
| 5.386224
| 6.066367
| 32.418696
| 0
| 0
| 13.890877
| 15.261459
| 0
| 11.034389
| 0.748056
| 0.066209
| 1.21
| 6.415032
| 0
| 0
| 3.098189
| 0.181818
| 15
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 1.8102
| 55.588
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
|
2,774
| 11.625161
| 11.625161
| 0.351668
| -0.351668
| 0.670846
| 381.233
| 368.129
| 380.027273
| 118
| 0
| 0.299763
| -0.339582
| 0.339582
| 0.299763
| 1.125
| 2
| 2.791667
| 79.918731
| 10.168793
| 2.06747
| -2.097279
| 2.263646
| -2.079656
| 9.103015
| -0.110689
| 2.555296
| 1.974329
| 975.404971
| 16.940947
| 12.799442
| 14.385439
| 11.652198
| 7.166119
| 7.959117
| 4.918675
| 5.834351
| 3.219085
| 3.712337
| 2.21283
| 2.612068
| -2.91
| 319,498.83667
| 15.965723
| 7.109718
| 3.700077
| 147.197246
| 10.633577
| 12.145183
| 0
| 0
| 5.90718
| 0
| 4.794537
| 9.967957
| 0
| 0
| 27.916745
| 49.242374
| 21.233716
| 5.516701
| 4.794537
| 49.932684
| 0
| 9.967957
| 0
| 6.923737
| 10.633577
| 53.264609
| 0
| 11.840869
| 10.633577
| 17.192635
| 0
| 15.929944
| 15.875137
| 4.794537
| 11.840869
| 6.923737
| 53.264609
| 0
| 10.902925
| 0
| 66.91
| 0
| 4.794537
| 0
| 5.90718
| 11.505249
| 21.063031
| 6.32732
| 12.990104
| 36.398202
| 48.372347
| 0
| 0.969402
| 3.445576
| 20.191974
| 6.808753
| 2.319516
| 5.332397
| 13.226735
| 1.503437
| 1.618876
| 0
| 0.055556
| 24
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 3
| 4.0977
| 99.0424
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
|
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
|
2,775
| 12.047328
| 12.047328
| 0.136507
| -0.136507
| 0.831813
| 302.374
| 280.198
| 302.163043
| 118
| 0
| 0.286537
| -0.450919
| 0.450919
| 0.286537
| 1.181818
| 2
| 2.818182
| 16.477517
| 10.225041
| 2.11768
| -2.25869
| 2.179899
| -2.366661
| 5.954909
| 0.037191
| 2.993477
| 1.382972
| 584.146505
| 15.20046
| 12.715564
| 12.715564
| 10.8265
| 7.89666
| 7.89666
| 5.565497
| 5.565497
| 3.939694
| 3.939694
| 2.667993
| 2.667993
| -1.85
| 195,521.957124
| 15.061393
| 7.424119
| 3.868007
| 129.770808
| 14.470802
| 5.58302
| 5.760247
| 0
| 5.90718
| 0
| 9.694447
| 0
| 0
| 0
| 18.199101
| 31.519134
| 25.020493
| 13.213764
| 13.948551
| 16.876424
| 0
| 10.216698
| 0
| 12.841643
| 39.39279
| 36.092083
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 50.199879
| 4.736863
| 0
| 23.396428
| 34.748986
| 0
| 10.969244
| 0
| 54.71
| 0
| 4.794537
| 0
| 5.90718
| 12.305004
| 56.658921
| 0
| 6.066367
| 24.265468
| 10.216698
| 9.154014
| 10.871329
| 0
| 14.45464
| 3.880052
| 0.74997
| 0.247178
| 9.439601
| 2.059262
| 5.464635
| 0
| 0.470588
| 22
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 5
| 6
| 0
| 1
| 1
| 3
| 2.275
| 85.0402
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2
|
2,776
| 13.806541
| 13.806541
| 0.006453
| -1.959601
| 0.279121
| 705.883
| 642.379
| 705.429941
| 286
| 0
| 0.311167
| -0.459223
| 0.459223
| 0.311167
| 0.836735
| 1.469388
| 2.040816
| 16.714981
| 9.760602
| 2.50238
| -2.465926
| 2.38016
| -2.585087
| 5.832844
| -0.302037
| 3.039581
| 2.12114
| 1,091.746706
| 37.170479
| 31.398984
| 31.398984
| 22.674702
| 17.548289
| 17.548289
| 15.22997
| 15.22997
| 11.214588
| 11.214588
| 7.337466
| 7.337466
| -1.3
| 13,715,174,521.224512
| 42.115248
| 17.01992
| 9.578503
| 291.184419
| 58.48406
| 29.696195
| 12.580053
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 13.847474
| 68.47941
| 44.938891
| 48.142755
| 63.173225
| 11.75255
| 0
| 4.89991
| 17.753718
| 165.832877
| 28.314939
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150.153202
| 42.747115
| 17.753718
| 81.073184
| 0
| 0
| 0
| 0
| 182.91
| 96.33691
| 30.015184
| 0
| 37.191517
| 6.420822
| 0
| 34.990807
| 27.694949
| 25.918991
| 0
| 33.158041
| 42.742146
| 0
| 29.496117
| 44.605574
| -3.173627
| -3.709578
| -0.269762
| -9.149265
| 13.064659
| 6.727069
| 0.942857
| 49
| 4
| 14
| 0
| 3
| 3
| 0
| 0
| 0
| 14
| 4
| 14
| 7
| 0
| 3
| 3
| 3
| 1.4135
| 177.2672
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 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
|
CC1CC(C(C(O1)OC2CC(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)C)C)OC3CC(C(C(O3)C)O)OC)O)N(C)C
|
2,777
| 11.474028
| 11.474028
| 0.105602
| -1.189815
| 0.60245
| 213.233
| 198.113
| 213.100108
| 84
| 0
| 0.338491
| -0.456338
| 0.456338
| 0.338491
| 1.466667
| 2.066667
| 2.466667
| 16.582407
| 9.760148
| 2.703908
| -2.458413
| 2.41961
| -2.733711
| 5.993721
| -0.206467
| 2.37245
| 2.332578
| 327.384078
| 11.378315
| 8.98136
| 8.98136
| 6.908425
| 5.121016
| 5.121016
| 4.661706
| 4.661706
| 3.316281
| 3.316281
| 2.326358
| 2.326358
| -1.1
| 2,023.699466
| 10.418896
| 2.946354
| 1.067
| 87.792753
| 15.160179
| 6.103966
| 0
| 11.446105
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 13.847474
| 12.841643
| 0
| 12.021872
| 19.432465
| 11.876485
| 0
| 5.316789
| 11.835812
| 38.51807
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.72987
| 14.325937
| 11.835812
| 20.771212
| 0
| 0
| 0
| 0
| 75.63
| 23.716163
| 14.695602
| 0
| 17.742992
| 0
| 0
| 0
| 20.771212
| 0
| 5.316789
| 4.736863
| 4.938102
| 0
| 22.932299
| 12.581528
| -1.189815
| -1.237037
| 0
| -1.409676
| 5.301266
| 0
| 0.8
| 15
| 2
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 5
| 2
| 0
| 2
| 2
| 2
| -0.5666
| 50.7625
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O
|
2,778
| 12.624512
| 12.624512
| 0.148665
| -0.175686
| 0.788745
| 373.884
| 349.692
| 373.155705
| 138
| 0
| 0.254818
| -0.495842
| 0.495842
| 0.254818
| 1.269231
| 1.961538
| 2.615385
| 35.495692
| 10.029506
| 2.227557
| -2.32078
| 2.286963
| -2.439683
| 6.331502
| 0.09057
| 2.656399
| 1.560084
| 759.151653
| 18.518297
| 14.873361
| 15.62929
| 12.562882
| 8.766946
| 9.144911
| 6.583486
| 6.990687
| 4.735232
| 5.062559
| 3.25562
| 3.419284
| -2.24
| 847,625.112403
| 18.548092
| 8.427427
| 4.478593
| 158.630123
| 15.787319
| 5.749512
| 0
| 0
| 5.90718
| 0
| 9.694447
| 0
| 0
| 0
| 41.932775
| 24.471462
| 31.742477
| 23.383269
| 9.5314
| 23.195506
| 0
| 10.216698
| 0
| 25.42824
| 25.932978
| 58.614106
| 0
| 5.749512
| 15.787319
| 5.687386
| 5.749512
| 11.60094
| 37.048241
| 6.544756
| 0
| 28.763083
| 42.464569
| 5.022633
| 0
| 0
| 67.59
| 0
| 4.794537
| 0
| 11.949021
| 22.022983
| 32.475912
| 12.673249
| 12.132734
| 6.066367
| 34.482167
| 22.07147
| 5.267204
| 6.058515
| 15.039846
| 3.451122
| 7.907534
| 0.260345
| 13.741077
| 1.840464
| 2.862936
| 1.515402
| 0.35
| 26
| 3
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 6
| 5
| 0
| 1
| 1
| 3
| 3.3252
| 104.6236
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N
|
2,779
| 6.482112
| 6.482112
| 0.455333
| -0.455333
| 0.722715
| 343.898
| 317.69
| 343.170292
| 128
| 0
| 0.115262
| -0.365775
| 0.365775
| 0.115262
| 1.083333
| 1.75
| 2.375
| 35.495692
| 9.876296
| 2.303692
| -2.320935
| 2.341557
| -2.310454
| 6.300925
| -0.011671
| 3.01067
| 1.782495
| 642.648138
| 16.993353
| 14.542463
| 15.298392
| 11.593172
| 8.751969
| 9.129934
| 6.819963
| 7.256399
| 5.233065
| 5.485042
| 3.600543
| 3.726531
| -1.35
| 408,006.00494
| 17.472303
| 7.689384
| 3.826164
| 149.94379
| 9.636773
| 5.601051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 54.065509
| 63.038268
| 17.671356
| 0
| 4.736863
| 11.60094
| 0
| 4.89991
| 0
| 37.829094
| 20.19931
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 31.141061
| 10.337914
| 0
| 37.313105
| 54.597304
| 5.022633
| 0
| 0
| 12.47
| 5.601051
| 0
| 0
| 0
| 6.041841
| 23.613788
| 24.949851
| 0
| 18.199101
| 55.269521
| 16.337803
| 6.482112
| 6.067917
| 2.449908
| 0.751613
| 1.85483
| 0
| 19.100274
| 3.656422
| 4.115839
| 2.21553
| 0.428571
| 24
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 6
| 0
| 1
| 1
| 3
| 5.1044
| 100.569
| 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
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C
|
2,780
| 6.007428
| 6.007428
| 0.779194
| 0.779194
| 0.711433
| 325.843
| 305.683
| 325.134575
| 118
| 0
| 0.123921
| -0.322395
| 0.322395
| 0.123921
| 0.913043
| 1.652174
| 2.434783
| 35.495691
| 10.187687
| 2.168369
| -2.157992
| 2.209999
| -2.21085
| 6.300855
| 0.317958
| 3.186492
| 1.705287
| 801.097719
| 15.648054
| 13.081048
| 13.836977
| 11.292826
| 8.204145
| 8.582109
| 6.212611
| 6.649047
| 4.551263
| 4.80324
| 3.335654
| 3.461642
| -1.84
| 421,458.213475
| 14.733396
| 6.342286
| 3.120259
| 141.055863
| 4.5671
| 5.824404
| 0
| 0
| 0
| 0
| 4.89991
| 4.983979
| 0
| 0
| 35.866408
| 55.760076
| 11.56739
| 17.578158
| 0
| 22.634341
| 0
| 14.450988
| 0
| 25.931156
| 13.089513
| 64.941426
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 27.540501
| 13.089513
| 0
| 24.229499
| 48.530937
| 5.022633
| 11.033401
| 0
| 21.06
| 0
| 0
| 0
| 0
| 0
| 29.453251
| 37.011308
| 0
| 12.132734
| 45.865212
| 16.584918
| 2.344138
| 6.007428
| 7.384686
| 0.779194
| 3.534752
| 1.155602
| 16.496331
| 2.605978
| 4.136335
| 0
| 0.315789
| 23
| 0
| 3
| 0
| 1
| 1
| 2
| 1
| 3
| 3
| 0
| 4
| 4
| 0
| 1
| 1
| 4
| 4.3338
| 94.798
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl
|
2,781
| 10.003023
| 10.003023
| 0.053197
| -0.662199
| 0.744293
| 277.195
| 259.051
| 276.079619
| 96
| 0
| 0.091513
| -0.396312
| 0.396312
| 0.091513
| 1.294118
| 1.764706
| 2.176471
| 35.496835
| 10.058376
| 2.151921
| -2.229359
| 2.306697
| -2.380976
| 6.384398
| 0.163106
| 2.203599
| 2.793869
| 378.977482
| 13.215178
| 10.21965
| 11.731508
| 7.704196
| 5.380016
| 6.135945
| 5.044924
| 5.859324
| 2.311899
| 2.937317
| 1.317001
| 1.820943
| -0.48
| 3,516.944405
| 14.580533
| 5.442319
| 4.355959
| 111.911575
| 16.156983
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 38.467397
| 12.083682
| 21.836619
| 5.106527
| 28.889266
| 0
| 5.316789
| 0
| 32.414103
| 12.278424
| 27.741452
| 0
| 0
| 11.050456
| 5.687386
| 0
| 23.20188
| 17.190209
| 0
| 0
| 32.438629
| 12.132734
| 10.045267
| 0
| 0
| 58.28
| 6.103966
| 5.106527
| 0
| 5.538925
| 27.840861
| 0
| 0
| 12.132734
| 20.771212
| 5.316789
| 28.935547
| 0
| 11.824573
| 0
| 13.935756
| 6.578853
| 0
| 3.273364
| -0.662199
| 6.521876
| 0
| 0.5
| 17
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| 2.9971
| 73.5899
| 0
| 1
| 1
| 1
| 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
| 1
| 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
|
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
|
2,782
| 13.235612
| 13.235612
| 0.116713
| -1.784607
| 0.679789
| 352.454
| 326.246
| 352.19072
| 136
| 0
| 0.347693
| -0.453394
| 0.453394
| 0.347693
| 1
| 1.5
| 1.961538
| 16.560339
| 9.826936
| 2.485856
| -2.496955
| 2.36809
| -2.62361
| 5.85172
| -0.927929
| 2.68504
| 1.654913
| 726.989074
| 18.20046
| 15.174661
| 15.174661
| 12.511604
| 9.3929
| 9.3929
| 7.972943
| 7.972943
| 6.162902
| 6.162902
| 4.466325
| 4.466325
| -2.17
| 1,143,612.18966
| 17.254188
| 6.526114
| 2.932763
| 154.165362
| 14.326421
| 6.544756
| 6.103966
| 5.601051
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 60.663671
| 11.126903
| 18.759549
| 20.137185
| 19.120958
| 5.969305
| 0
| 0
| 5.917906
| 24.54666
| 26.681941
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 48.344771
| 15.132451
| 5.917906
| 23.968546
| 60.663671
| 0
| 0
| 0
| 46.53
| 11.570356
| 9.901065
| 0
| 6.103966
| 17.044809
| 36.958943
| 0
| 24.265468
| 36.398202
| 7.047672
| 4.736863
| 6.921736
| 0
| 13.235612
| 11.507848
| -0.705218
| -0.157457
| 18.174628
| 2.056995
| 3.14958
| 2.232941
| 0.409091
| 26
| 1
| 4
| 0
| 3
| 3
| 2
| 0
| 2
| 3
| 1
| 4
| 4
| 0
| 3
| 3
| 5
| 2.7045
| 99.2722
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
|
2,783
| 12.41844
| 12.41844
| 0.2432
| -0.952771
| 0.438412
| 410.474
| 384.266
| 410.195405
| 158
| 0
| 0.288082
| -0.355316
| 0.355316
| 0.288082
| 1
| 1.7
| 2.333333
| 16.186836
| 10.043799
| 2.262293
| -2.2121
| 2.053357
| -2.495271
| 6.391133
| -0.141837
| 2.736289
| 1.862163
| 869.220976
| 21.932511
| 17.12935
| 17.12935
| 14.363081
| 9.619061
| 9.619061
| 6.969416
| 6.969416
| 4.330671
| 4.330671
| 2.764889
| 2.764889
| -3.55
| 3,864,516.32962
| 22.73613
| 11.451185
| 7.461208
| 175.228155
| 15.533487
| 6.041841
| 0
| 17.597604
| 5.90718
| 0
| 24.162127
| 0
| 0
| 0
| 36.398202
| 17.696186
| 45.372515
| 6.420822
| 19.178149
| 23.504784
| 0
| 20.517465
| 0
| 25.304306
| 20.6401
| 65.98516
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 60.070614
| 32.019792
| 0
| 17.678201
| 54.72778
| 0
| 0
| 0
| 108.47
| 30.060267
| 19.178149
| 0
| 12.328001
| 12.965578
| 11.257379
| 4.89991
| 26.358555
| 42.464569
| 15.617556
| 0
| 0
| 0
| 54.308963
| 5.060138
| 1.657902
| -2.731108
| 13.747811
| 1.83806
| 0.306045
| 3.145523
| 0.318182
| 30
| 2
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 2
| 8
| 10
| 0
| 0
| 0
| 2
| 0.5152
| 111.3454
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(=O)CC(=O)NCCC2=CC=CC=N2
|
2,784
| 12.900963
| 12.900963
| 0.147485
| -1.361938
| 0.438273
| 424.991
| 391.727
| 424.179871
| 158
| 0
| 0.237217
| -0.387508
| 0.387508
| 0.237217
| 1.333333
| 2
| 2.555556
| 35.495745
| 9.924324
| 2.480349
| -2.436722
| 2.307969
| -2.646831
| 7.986429
| -0.204725
| 2.986507
| 2.0941
| 498.372441
| 20.3006
| 16.416143
| 17.988569
| 12.704815
| 9.578735
| 11.303071
| 7.734255
| 9.358688
| 5.63097
| 6.757015
| 4.113387
| 4.999022
| -0.09
| 784,871.983259
| 23.191501
| 10.093724
| 5.291162
| 170.325445
| 25.373234
| 29.851864
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 23.362825
| 13.344559
| 38.986728
| 6.544756
| 17.46077
| 24.850982
| 29.270005
| 0
| 10.216698
| 5.917906
| 80.422573
| 19.848198
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 23.362825
| 93.287503
| 9.5314
| 5.917906
| 33.109939
| 0
| 0
| 0
| 0
| 102.26
| 41.270793
| 20.114119
| 0
| 11.949021
| 5.917906
| 25.807221
| 11.761885
| 13.179506
| 11.947582
| 12.240526
| 16.337803
| 5.794234
| 7.548111
| 14.949648
| 33.024405
| -0.702493
| 0.349725
| -0.933655
| -0.097964
| 4.739756
| 1.939345
| 0.944444
| 27
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 0
| 7
| 4
| 9
| 7
| 0
| 2
| 2
| 2
| 0.3895
| 106.8751
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 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
|
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
|
2,785
| 11.609954
| 11.609954
| 0.155729
| -1.261098
| 0.43112
| 468.59
| 432.302
| 468.251189
| 184
| 0
| 0.347238
| -0.478296
| 0.478296
| 0.347238
| 0.735294
| 1.088235
| 1.382353
| 16.533132
| 9.651338
| 2.374741
| -2.387257
| 2.454604
| -2.40364
| 5.773865
| -0.154231
| 2.84559
| 1.892471
| 915.061333
| 24.984917
| 20.59597
| 20.59597
| 16.082118
| 12.14312
| 12.14312
| 9.674766
| 9.674766
| 7.461275
| 7.461275
| 4.637692
| 4.637692
| -3.02
| 27,054,136.177119
| 25.600201
| 10.079428
| 5.057123
| 201.460342
| 19.686781
| 11.499024
| 0
| 11.202102
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 57.375408
| 74.923132
| 5.41499
| 0
| 29.275855
| 11.938611
| 0
| 0
| 0
| 89.257792
| 0
| 59.65784
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 33.353767
| 15.004065
| 0
| 83.767603
| 48.530937
| 0
| 0
| 0
| 93.06
| 23.140712
| 19.802129
| 0
| 5.41499
| 24.340667
| 25.683286
| 17.547725
| 27.694949
| 48.530937
| 0
| 9.473726
| 11.643102
| 0
| 23.219908
| 19.026648
| -0.334078
| -0.879751
| 15.615629
| 6.18906
| 6.769481
| 0
| 0.5
| 34
| 2
| 6
| 1
| 0
| 1
| 2
| 0
| 2
| 4
| 2
| 6
| 10
| 1
| 0
| 1
| 3
| 6.201
| 130.6686
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
|
2,786
| 9.654043
| 9.654043
| 0.195
| 0.195
| 0.758308
| 305.502
| 300.462
| 304.910439
| 66
| 0
| 0.154758
| -0.504591
| 0.504591
| 0.154758
| 1.461538
| 2.230769
| 3
| 126.912704
| 10.183962
| 2.077525
| -2.030425
| 2.326944
| -1.825905
| 14.111949
| 0.47642
| 2.14624
| 2.966873
| 472.36651
| 9.422285
| 6.459757
| 9.373184
| 6.198377
| 3.616069
| 5.072783
| 2.588389
| 4.15778
| 1.768987
| 2.904007
| 1.157207
| 2.169757
| -0.55
| 1,131.068422
| 9.022684
| 3.305208
| 1.461564
| 93.692054
| 5.106527
| 5.516701
| 5.749512
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 11.60094
| 40.789972
| 11.583068
| 8.592816
| 5.106527
| 45.094735
| 0
| 4.983979
| 0
| 0
| 0
| 32.98876
| 0
| 5.749512
| 0
| 0
| 5.749512
| 34.191811
| 10.090506
| 0
| 3.570182
| 0
| 24.395945
| 5.022633
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 5.749512
| 14.109516
| 5.386224
| 0
| 18.329578
| 28.657238
| 4.983979
| 11.60094
| 0.716481
| 8.001987
| 4.063163
| 11.049768
| 0.555
| 0.195
| 5.34965
| 1.633395
| 0
| 0
| 0
| 13
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 3.1984
| 61.1348
| 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=C2Cl)I)O)N=C1
|
2,787
| 12.480076
| 12.480076
| 0.168955
| -0.264753
| 0.757657
| 300.745
| 287.641
| 300.066555
| 106
| 0
| 0.240568
| -0.313038
| 0.313038
| 0.240568
| 0.952381
| 1.666667
| 2.380952
| 35.495691
| 10.172316
| 2.302368
| -2.236523
| 2.38335
| -2.283259
| 6.312033
| -0.125158
| 2.556749
| 2.237194
| 715.471845
| 14.982763
| 11.414797
| 12.170726
| 10.075387
| 6.518302
| 6.896267
| 4.827266
| 5.263702
| 3.480064
| 3.715161
| 2.41516
| 2.581503
| -2.33
| 71,190.111247
| 13.643835
| 5.220117
| 2.383029
| 127.088412
| 4.89991
| 6.420822
| 0
| 11.814359
| 0
| 0
| 14.488984
| 0
| 0
| 0
| 29.800041
| 30.331835
| 17.757692
| 11.374773
| 9.589074
| 40.477458
| 0
| 0
| 0
| 6.420822
| 16.847491
| 53.55357
| 0
| 0
| 9.799819
| 17.062159
| 0
| 11.60094
| 18.862031
| 9.589074
| 0
| 6.420822
| 48.530937
| 5.022633
| 0
| 0
| 40.62
| 0
| 9.589074
| 0
| 18.235181
| 22.084792
| 0
| 4.89991
| 30.146683
| 30.331835
| 0
| 11.60094
| 0
| 6.073113
| 27.611365
| 0.518732
| 2.00025
| -0.499009
| 14.41208
| -0.168955
| 0
| 1.663536
| 0.125
| 21
| 0
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 5
| 1
| 0
| 0
| 0
| 3
| 3.3712
| 83.067
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
|
2,788
| 5.877637
| 5.877637
| 0.5938
| 0.5938
| 0.488873
| 308.838
| 291.702
| 308.086245
| 106
| 0
| 0.15373
| -0.378529
| 0.378529
| 0.15373
| 1.35
| 2.15
| 2.85
| 35.495692
| 10.208949
| 1.97712
| -2.013696
| 2.112799
| -2.078015
| 8.133036
| 0.903263
| 2.961313
| 1.669732
| 536.811364
| 14.208896
| 11.050519
| 12.622944
| 9.737183
| 6.382513
| 7.746076
| 4.309793
| 5.861428
| 2.725975
| 3.895616
| 1.665427
| 2.445066
| -1.46
| 51,562.380191
| 14.93894
| 7.96804
| 5.266349
| 127.403606
| 10.717646
| 0
| 5.167652
| 0
| 0
| 0
| 4.992405
| 4.983979
| 0
| 0
| 35.495559
| 30.537829
| 22.666258
| 12.872076
| 0
| 28.530477
| 0
| 9.967957
| 10.726072
| 19.3864
| 5.752854
| 53.069645
| 0
| 0
| 5.733667
| 0
| 0
| 23.362825
| 20.888462
| 12.965578
| 0
| 17.678201
| 41.782037
| 5.022633
| 0
| 0
| 67.06
| 0
| 0
| 0
| 0
| 11.712408
| 34.87451
| 0
| 18.089205
| 30.462312
| 14.960362
| 17.334607
| 0
| 7.41758
| 11.421615
| 1.3643
| 8.139382
| 0.953344
| 7.643165
| 5.577925
| 0.5938
| 0
| 0.285714
| 20
| 3
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 2
| 6
| 6
| 0
| 0
| 0
| 2
| 3.2438
| 86.1451
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl
|
2,789
| 17.184954
| 17.184954
| 0.028486
| -1.993018
| 0.497959
| 466.977
| 434.721
| 466.19223
| 176
| 0
| 0.306027
| -0.450088
| 0.450088
| 0.306027
| 1.3125
| 2
| 2.625
| 35.495664
| 9.443127
| 2.765701
| -2.623998
| 2.710197
| -2.695595
| 6.287483
| -0.226516
| 2.961704
| 1.850152
| 929.293053
| 23.68987
| 19.120228
| 19.876157
| 14.91774
| 11.542795
| 12.077317
| 10.521561
| 10.788822
| 9.280194
| 9.522933
| 7.749789
| 7.94831
| -1.53
| 9,958,957.038591
| 23.622252
| 7.49065
| 2.683799
| 192.956478
| 9.84339
| 0
| 22.836301
| 0
| 0
| 5.969305
| 14.383612
| 4.390415
| 0
| 11.60094
| 32.420336
| 50.67697
| 29.086615
| 11.98397
| 28.617417
| 29.136735
| 0
| 0
| 28.583699
| 77.172834
| 5.880003
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 11.60094
| 45.896103
| 19.120475
| 28.583699
| 59.799057
| 23.801165
| 0
| 0
| 0
| 80.67
| 40.090969
| 19.490139
| 4.390415
| 42.123949
| 24.835569
| 0
| 12.15204
| 19.923495
| 13.847474
| 0
| 16.337803
| 23.100846
| 6.00884
| 37.699704
| 11.404419
| -4.833667
| -2.567305
| 0
| 4.667779
| 7.130495
| 0
| 0.72
| 32
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 1
| 7
| 4
| 3
| 0
| 3
| 4
| 4.1031
| 117.7428
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
|
2,790
| 17.140004
| 17.140004
| 0.153031
| -2.18879
| 0.422449
| 478.988
| 446.732
| 478.19223
| 180
| 0
| 0.306297
| -0.450068
| 0.450068
| 0.306297
| 1.242424
| 1.939394
| 2.575758
| 35.495664
| 9.448025
| 2.768487
| -2.594824
| 2.700564
| -2.682669
| 6.28828
| -0.201072
| 2.966157
| 1.838056
| 987.166679
| 24.396977
| 19.711019
| 20.466948
| 15.41774
| 11.89535
| 12.429872
| 10.741754
| 11.009015
| 9.208042
| 9.450781
| 7.661751
| 7.860272
| -1.82
| 15,743,444.898356
| 24.309189
| 7.859619
| 2.947004
| 198.688708
| 4.736863
| 0
| 28.619545
| 0
| 0
| 5.969305
| 19.178149
| 4.390415
| 0
| 11.60094
| 32.420336
| 50.67697
| 35.507436
| 5.880003
| 28.305427
| 34.91998
| 0
| 0
| 28.583699
| 77.489689
| 5.880003
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 11.60094
| 40.468854
| 23.915012
| 28.583699
| 66.219879
| 23.801165
| 0
| 0
| 0
| 77.51
| 51.471399
| 19.178149
| 4.390415
| 30.422798
| 31.256391
| 0
| 12.15204
| 19.923495
| 13.847474
| 0
| 16.337803
| 23.106034
| 6.020288
| 51.720345
| 0
| -5.351811
| -3.445699
| 0
| 6.208789
| 7.186498
| 0
| 0.692308
| 33
| 0
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 0
| 7
| 5
| 3
| 0
| 3
| 4
| 4.7014
| 121.36
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl
|
2,791
| 12.541165
| 12.541165
| 0.121565
| -0.43419
| 0.646468
| 481.084
| 443.788
| 480.265589
| 182
| 0
| 0.237552
| -0.36806
| 0.36806
| 0.237552
| 0.882353
| 1.588235
| 2.323529
| 35.495692
| 9.830639
| 2.44466
| -2.478136
| 2.375454
| -2.629306
| 6.304844
| -0.134496
| 3.01584
| 1.243944
| 1,011.215744
| 23.545395
| 20.146151
| 20.90208
| 16.565317
| 12.979566
| 13.357531
| 10.192122
| 10.628558
| 8.243558
| 8.478655
| 6.264625
| 6.430968
| -2.08
| 77,437,687.325893
| 23.652072
| 10.268176
| 4.70614
| 208.394258
| 15.533487
| 5.538925
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 42.28723
| 93.906025
| 36.031675
| 0
| 4.794537
| 28.882892
| 0
| 9.799819
| 5.733667
| 56.905498
| 44.168448
| 58.614106
| 0
| 0
| 10.633577
| 11.374773
| 0
| 11.60094
| 60.514463
| 17.63618
| 0
| 49.651833
| 42.464569
| 5.022633
| 0
| 0
| 52.81
| 5.538925
| 4.794537
| 0
| 5.90718
| 0
| 76.39528
| 41.76414
| 0
| 6.066367
| 51.097932
| 17.334607
| 0
| 6.417796
| 19.923789
| 0.791357
| 10.863005
| -0.121565
| 15.091389
| 8.499715
| 5.895625
| 0
| 0.535714
| 34
| 2
| 5
| 0
| 3
| 3
| 2
| 0
| 2
| 4
| 1
| 6
| 6
| 0
| 2
| 2
| 5
| 4.7726
| 139.9484
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N
|
2,792
| 6.172511
| 6.172511
| 0.130199
| 0.130199
| 0.27493
| 473.407
| 451.231
| 472.122152
| 164
| 0
| 0.090015
| -0.35371
| 0.35371
| 0.090015
| 0.848485
| 1.515152
| 2.212121
| 35.496785
| 10.098698
| 2.164089
| -2.20234
| 2.305981
| -2.161041
| 6.304619
| 0.805546
| 2.798486
| 1.80345
| 1,469.639824
| 22.949019
| 18.257824
| 19.769682
| 15.974367
| 10.75729
| 11.513219
| 8.125157
| 8.998028
| 5.302657
| 5.80661
| 3.88393
| 4.135907
| -3.34
| 37,709,572.448705
| 21.502814
| 8.891338
| 4.449718
| 202.059186
| 9.883888
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 4.983979
| 0
| 0
| 35.334614
| 86.643879
| 27.46188
| 33.465874
| 0
| 45.610054
| 0
| 9.551078
| 4.992405
| 19.889315
| 5.316789
| 100.331636
| 0
| 17.075242
| 10.674019
| 11.374773
| 0
| 23.20188
| 15.592919
| 0
| 0
| 13.847474
| 89.921544
| 10.045267
| 28.108644
| 0
| 42.21
| 0
| 0
| 0
| 6.041841
| 10.045267
| 44.840647
| 0
| 0
| 66.730038
| 41.930464
| 33.178263
| 2.207751
| 12.238947
| 9.869814
| 5.759117
| 6.595611
| 0
| 27.907812
| 0
| 4.143171
| 0
| 0.111111
| 33
| 1
| 4
| 1
| 1
| 2
| 3
| 0
| 3
| 4
| 1
| 6
| 4
| 0
| 0
| 0
| 5
| 7.4898
| 138.1357
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
|
2,793
| 11.272546
| 11.272546
| 0.591019
| -1.065602
| 0.910148
| 289.806
| 269.646
| 289.123342
| 106
| 0
| 0.117244
| -0.38029
| 0.38029
| 0.117244
| 1
| 1.6
| 2.2
| 35.495692
| 9.831681
| 2.324796
| -2.310676
| 2.364389
| -2.317048
| 6.310499
| 0.062996
| 2.460094
| 2.467604
| 555.926279
| 14.587576
| 11.882758
| 12.638687
| 9.537529
| 6.714831
| 7.092796
| 5.259422
| 5.666622
| 3.491599
| 3.821187
| 2.330408
| 2.62246
| -1.35
| 33,132.548855
| 15.046765
| 6.400043
| 3.208661
| 125.170542
| 10.006437
| 5.601051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.131876
| 32.145984
| 17.130841
| 0
| 5.106527
| 11.60094
| 0
| 4.89991
| 0
| 12.021872
| 20.6401
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 30.646537
| 5.601051
| 0
| 17.547725
| 54.597304
| 5.022633
| 0
| 0
| 23.47
| 5.601051
| 5.106527
| 0
| 0
| 11.443455
| 17.671659
| 0
| 0
| 68.692648
| 4.89991
| 11.60094
| 0
| 6.300239
| 2.060273
| 11.867555
| 0.563719
| 0
| 17.207825
| 0.591019
| 0.774422
| 3.996059
| 0.294118
| 20
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 5
| 0
| 0
| 0
| 2
| 3.5276
| 84.0638
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O
|
2,794
| 11.562802
| 11.562802
| 0.339525
| -0.996191
| 0.761605
| 242.702
| 227.582
| 242.070972
| 88
| 0
| 0.349376
| -0.476165
| 0.476165
| 0.349376
| 1.3125
| 1.875
| 2.375
| 35.495691
| 10.12224
| 2.30929
| -2.23489
| 2.211005
| -2.392324
| 6.301087
| -0.15824
| 2.214308
| 2.715496
| 357.031552
| 12.181798
| 9.619217
| 10.375146
| 7.453526
| 5.072628
| 5.450592
| 3.786763
| 4.223199
| 1.953658
| 2.205634
| 1.143827
| 1.269815
| -1.22
| 2,887.458018
| 12.847659
| 5.212185
| 3.417543
| 100.312935
| 9.473726
| 5.749512
| 5.601051
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 11.60094
| 45.03668
| 5.022633
| 6.606882
| 14.268263
| 17.570245
| 0
| 0
| 0
| 26.372262
| 6.606882
| 29.288102
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 18.177238
| 9.5314
| 0
| 20.771212
| 24.265468
| 5.022633
| 0
| 0
| 35.53
| 5.601051
| 4.794537
| 0
| 5.969305
| 17.379027
| 0
| 0
| 45.03668
| 0
| 0
| 21.074666
| 10.450582
| 5.747994
| 11.562802
| 0.626195
| -0.996191
| 0.201299
| 6.836175
| 0
| 5.432254
| 0
| 0.416667
| 16
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 3.0605
| 62.792
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
|
2,795
| 10.741275
| 10.741275
| 0.487778
| -1.228344
| 0.841428
| 214.648
| 203.56
| 214.039672
| 76
| 0
| 0.346953
| -0.478304
| 0.478304
| 0.346953
| 1.357143
| 1.857143
| 2.285714
| 35.495691
| 10.126546
| 2.28643
| -2.207861
| 2.202221
| -2.373305
| 6.30108
| -0.151697
| 2.082299
| 2.786458
| 329.725277
| 10.767585
| 7.951076
| 8.707005
| 6.415521
| 4.096329
| 4.474293
| 3.371445
| 3.807881
| 1.701685
| 1.953662
| 0.840921
| 0.966909
| -1.22
| 1,007.832654
| 10.858247
| 3.881429
| 2.635384
| 87.263739
| 9.84339
| 5.749512
| 5.601051
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 11.60094
| 38.112943
| 5.022633
| 0
| 14.637928
| 17.570245
| 0
| 0
| 0
| 19.448525
| 0
| 29.288102
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 16.676883
| 4.794537
| 0
| 13.847474
| 24.265468
| 5.022633
| 0
| 0
| 46.53
| 11.570356
| 4.794537
| 0
| 0
| 10.772145
| 0
| 13.847474
| 24.265468
| 0
| 0
| 21.44433
| 5.260062
| 5.673572
| 10.741275
| 9.394507
| -1.228344
| -0.519213
| 6.559212
| 0
| 2.980041
| 0
| 0.3
| 14
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 1
| 2.582
| 53.7948
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl
|
2,796
| 5.948063
| 5.948063
| 0.837475
| 0.837475
| 0.284619
| 338.987
| 301.691
| 338.260904
| 132
| 0
| 0.078609
| -0.324066
| 0.324066
| 0.078609
| 0.73913
| 1.304348
| 1.869565
| 35.495691
| 10.070595
| 2.2123
| -2.369111
| 2.155361
| -2.486218
| 6.30081
| -0.924942
| 2.582333
| 2.290498
| 394.807526
| 16.968409
| 15.619861
| 16.375789
| 11.154126
| 9.750134
| 10.128099
| 6.919096
| 7.355532
| 5.338814
| 5.590791
| 3.446044
| 3.572032
| -0.53
| 123,414.85035
| 20.514504
| 11.922036
| 8.218082
| 149.178606
| 4.483031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 49.919876
| 63.647768
| 5.022633
| 26.179026
| 4.483031
| 11.60094
| 0
| 0
| 0
| 72.137785
| 26.179026
| 34.851553
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 30.662056
| 6.420822
| 0
| 71.280414
| 24.265468
| 5.022633
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.022633
| 87.592081
| 0
| 12.132734
| 32.903946
| 11.60094
| 1.312245
| 5.948063
| 0
| 0.837475
| 1.416725
| 0
| 8.340177
| 10.779168
| 12.310593
| 0
| 0.714286
| 23
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 13
| 0
| 0
| 0
| 1
| 6.4897
| 104.2254
| 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
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
|
2,797
| 10.270913
| 10.270913
| 0.032233
| 0.032233
| 0.618131
| 365.344
| 339.136
| 364.136071
| 130
| 0
| 0.118623
| -0.507663
| 0.507663
| 0.118623
| 0.875
| 1.541667
| 2.125
| 35.496836
| 9.717305
| 2.273977
| -2.330145
| 2.378564
| -2.244888
| 6.346082
| 0.283625
| 2.408217
| 2.348154
| 727.103983
| 18.120956
| 15.081458
| 16.593316
| 10.976982
| 8.241853
| 8.997782
| 8.37732
| 9.220956
| 4.229256
| 4.816202
| 3.44618
| 3.92149
| -1.18
| 108,234.915004
| 19.148802
| 6.976677
| 4.908423
| 155.173743
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 76.019667
| 52.140258
| 16.466088
| 0
| 5.106527
| 23.20188
| 0
| 0
| 5.41499
| 52.87532
| 0
| 63.133824
| 0
| 5.749512
| 0
| 0
| 5.749512
| 23.20188
| 5.106527
| 11.835812
| 5.41499
| 57.729862
| 36.398202
| 10.045267
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 10.829981
| 22.2156
| 17.547725
| 5.563451
| 12.132734
| 18.199101
| 40.685053
| 23.20188
| 0
| 12.246423
| 0
| 11.515624
| 3.349152
| 0.302153
| 11.394961
| 1.646022
| 11.267888
| 0
| 0.428571
| 24
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 1
| 3
| 4
| 0
| 0
| 0
| 2
| 7.0036
| 104.4728
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
|
2,798
| 6.874315
| 6.874315
| 0.687678
| 0.687678
| 0.373428
| 405.969
| 377.745
| 405.185942
| 150
| 0
| 0.118903
| -0.492264
| 0.492264
| 0.118903
| 0.724138
| 1.241379
| 1.793103
| 35.495705
| 9.951607
| 2.122748
| -2.179447
| 2.348511
| -2.273973
| 6.529334
| 0.222564
| 2.790007
| 1.857832
| 900.457956
| 20.476481
| 17.144757
| 17.900686
| 14.223877
| 10.187413
| 10.565377
| 6.820755
| 7.198719
| 5.022853
| 5.430053
| 3.304007
| 3.648213
| -2.55
| 4,792,563.261552
| 21.165898
| 10.847805
| 5.723226
| 178.952171
| 9.636773
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 98.244819
| 41.912601
| 12.117861
| 5.032286
| 4.736863
| 22.206331
| 0
| 4.89991
| 0
| 13.847474
| 26.241151
| 101.619493
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 31.141061
| 0
| 0
| 30.537829
| 84.929139
| 0
| 10.605391
| 0
| 12.47
| 0
| 0
| 0
| 0
| 6.606882
| 52.679526
| 0
| 0
| 60.663671
| 43.012852
| 16.337803
| 5.935004
| 6.874315
| 2.351437
| 0.742594
| 4.192988
| 0.878844
| 28.580972
| 0
| 8.054956
| 0
| 0.230769
| 29
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 3
| 2
| 0
| 3
| 9
| 0
| 0
| 0
| 3
| 6.5626
| 124.378
| 0
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3
|
2,799
| 6.271931
| 6.271931
| 0.815501
| 0.815501
| 0.817874
| 314.86
| 291.676
| 314.154976
| 116
| 0
| 0.045791
| -0.340948
| 0.340948
| 0.045791
| 1
| 1.727273
| 2.5
| 35.495691
| 10.048907
| 2.198506
| -2.274176
| 2.368797
| -2.235301
| 6.304793
| 0.402341
| 2.646322
| 1.983635
| 651.633485
| 15.526733
| 13.349377
| 14.105306
| 10.647867
| 7.935569
| 8.313534
| 6.210214
| 6.64665
| 4.271276
| 4.506373
| 3.170287
| 3.336631
| -1.51
| 125,552.116233
| 15.388161
| 6.719552
| 3.285713
| 137.860195
| 9.799819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.866408
| 69.228569
| 22.942162
| 0
| 0
| 22.975712
| 0
| 4.89991
| 0
| 19.262465
| 32.084767
| 58.614106
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.60094
| 32.084767
| 12.841643
| 0
| 17.547725
| 42.464569
| 5.022633
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 0
| 37.374611
| 22.501676
| 0
| 6.066367
| 60.293366
| 11.60094
| 0
| 6.271931
| 4.690135
| 0.815501
| 5.433896
| 0
| 15.070834
| 3.301558
| 2.108236
| 4.252355
| 0.368421
| 22
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 4
| 0
| 0
| 0
| 3
| 4.5284
| 95.479
| 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
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
|
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