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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,300
| 10.916245
| 10.916245
| 0.484721
| -0.807535
| 0.881078
| 230.263
| 216.151
| 230.094294
| 88
| 0
| 0.310186
| -0.496745
| 0.496745
| 0.310186
| 1.176471
| 1.823529
| 2.470588
| 16.46534
| 9.977605
| 2.130996
| -2.083501
| 2.246121
| -2.06481
| 5.859995
| -0.137858
| 2.359846
| 2.478964
| 560.39592
| 12.413849
| 9.805162
| 9.805162
| 8.113392
| 5.420872
| 5.420872
| 4.032444
| 4.032444
| 2.941891
| 2.941891
| 1.781186
| 1.781186
| -2.03
| 7,938.521015
| 11.455256
| 4.454043
| 2.228493
| 99.642137
| 9.84339
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 24.265468
| 35.392371
| 0
| 13.027704
| 14.637928
| 16.741754
| 0
| 0
| 0
| 12.841643
| 7.109798
| 41.961654
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 18.18563
| 4.794537
| 0
| 18.405095
| 36.398202
| 0
| 10.772448
| 0
| 46.53
| 11.887211
| 4.794537
| 0
| 0
| 0
| 22.085412
| 0
| 14.033535
| 36.398202
| 0
| 9.84339
| 5.144088
| 0
| 10.916245
| 11.041058
| 0.814969
| -0.489911
| 11.425673
| 0
| 1.687523
| 1.627022
| 0.214286
| 17
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 3.0365
| 66.5508
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
|
1,301
| 10.571485
| 10.571485
| 0.386574
| -1.790417
| 0.688068
| 166.176
| 156.096
| 166.062994
| 64
| 0
| 0.339595
| -0.478859
| 0.478859
| 0.339595
| 1.333333
| 1.833333
| 2.25
| 16.406807
| 9.965843
| 2.309712
| -2.170471
| 2.190699
| -2.31077
| 5.779307
| -0.15712
| 2.056216
| 3.060013
| 277.084939
| 9.190234
| 6.689427
| 6.689427
| 5.548547
| 3.562021
| 3.562021
| 2.743392
| 2.743392
| 1.752343
| 1.752343
| 0.886164
| 0.886164
| -1.35
| 460.592335
| 8.743897
| 2.948023
| 1.455396
| 70.276219
| 10.213055
| 0
| 5.601051
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 12.487189
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 12.524788
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 16.18236
| 10.395588
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 57.53
| 11.570356
| 9.901065
| 0
| 0
| 5.563451
| 0
| 6.923737
| 30.331835
| 0
| 0
| 5.106527
| 0
| 0
| 10.571485
| 18.108207
| -1.403843
| -1.241944
| 8.294799
| 0
| 1.25463
| 0
| 0.222222
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0.9787
| 43.6486
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)(C(=O)O)O
|
1,302
| 11.171258
| 11.171258
| 0.34081
| -0.523059
| 0.338381
| 339.545
| 306.281
| 339.2232
| 132
| 0
| 0.322993
| -0.467831
| 0.467831
| 0.322993
| 1.043478
| 1.608696
| 2.173913
| 32.166492
| 10.066439
| 2.11875
| -2.072355
| 2.123939
| -2.334119
| 7.990108
| -0.141046
| 2.496158
| 3.895668
| 434.650567
| 17.664926
| 15.354137
| 16.170633
| 10.86228
| 8.221981
| 9.376681
| 6.126889
| 7.201804
| 3.473725
| 4.470913
| 1.954487
| 2.882956
| -1
| 66,245.524117
| 22
| 13.44
| 13.161458
| 145.977468
| 10.47053
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 11.761885
| 0
| 34.947374
| 53.378235
| 11.505707
| 7.109798
| 9.5314
| 17.73119
| 0
| 0
| 5.733667
| 59.420076
| 18.615505
| 34.947374
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 30.626651
| 9.5314
| 0
| 53.378235
| 34.947374
| 0
| 0
| 0
| 52.32
| 6.041841
| 4.794537
| 0
| 5.969305
| 5.752854
| 31.43614
| 23.829111
| 11.761885
| 0
| 50.659872
| 5.733667
| 4.603876
| 1.662818
| 11.171258
| 0
| 9.931535
| 1.144927
| -0.523059
| 11.320408
| 8.654386
| 1.367184
| 0.631579
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 4
| 11
| 0
| 0
| 0
| 0
| 4.6391
| 102.7294
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 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
| 1
| 0
|
CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C
|
1,303
| 11.534022
| 11.534022
| 0.017862
| 0.017862
| 0.31875
| 466.67
| 424.334
| 466.330777
| 186
| 0
| 0.247629
| -0.325895
| 0.325895
| 0.247629
| 0.617647
| 1.029412
| 1.470588
| 16.139516
| 9.909638
| 2.205044
| -2.256739
| 2.280364
| -2.276701
| 5.265938
| 0.438026
| 2.839502
| 0.995824
| 930.451082
| 23.589365
| 20.594307
| 20.594307
| 16.70351
| 13.615026
| 13.615026
| 10.139263
| 10.139263
| 7.548643
| 7.548643
| 5.688046
| 5.688046
| -2.18
| 61,348,549.365306
| 24.929175
| 13.053824
| 7.158888
| 202.907858
| 20.601534
| 0
| 0
| 11.118534
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 50.657664
| 75.582989
| 35.604272
| 0
| 0
| 0
| 0
| 20.601534
| 0
| 101.975184
| 13.089513
| 67.487835
| 0
| 0
| 21.752111
| 0
| 0
| 0
| 23.05747
| 12.841643
| 0
| 111.6483
| 33.854543
| 0
| 0
| 0
| 89.78
| 0
| 9.589074
| 0
| 11.118534
| 12.083682
| 50.160655
| 75.335119
| 12.132734
| 12.132734
| 20.601534
| 0
| 0
| 0
| 29.091889
| 7.424058
| 4.886308
| 0
| 8.1434
| 16.99584
| 2.125172
| 0
| 0.642857
| 34
| 4
| 6
| 2
| 0
| 2
| 0
| 2
| 2
| 4
| 4
| 6
| 13
| 0
| 0
| 0
| 4
| 4.8182
| 138.4248
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
|
1,304
| 11.543575
| 11.543575
| 0.021247
| 0.021247
| 0.24273
| 494.724
| 448.356
| 494.362077
| 198
| 0
| 0.247629
| -0.325895
| 0.325895
| 0.247629
| 0.583333
| 0.972222
| 1.388889
| 16.13952
| 9.909794
| 2.205091
| -2.256298
| 2.280635
| -2.276393
| 5.265988
| 0.439573
| 2.88134
| 0.953089
| 960.229793
| 25.003578
| 22.00852
| 22.00852
| 17.70351
| 14.615026
| 14.615026
| 10.84637
| 10.84637
| 8.048643
| 8.048643
| 6.041599
| 6.041599
| -2.18
| 162,979,056.160974
| 26.87096
| 14.531812
| 8.170951
| 215.637742
| 20.601534
| 0
| 0
| 11.118534
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 63.499307
| 75.582989
| 35.604272
| 0
| 0
| 0
| 0
| 20.601534
| 0
| 114.816828
| 13.089513
| 67.487835
| 0
| 0
| 21.752111
| 0
| 0
| 0
| 23.05747
| 12.841643
| 0
| 124.489943
| 33.854543
| 0
| 0
| 0
| 89.78
| 0
| 9.589074
| 0
| 11.118534
| 12.083682
| 50.160655
| 88.176762
| 12.132734
| 12.132734
| 20.601534
| 0
| 0
| 0
| 29.120662
| 7.439035
| 4.912226
| 0
| 8.173004
| 19.879584
| 2.142156
| 0
| 0.666667
| 36
| 4
| 6
| 2
| 0
| 2
| 0
| 2
| 2
| 4
| 4
| 6
| 15
| 0
| 0
| 0
| 4
| 5.5984
| 147.6588
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
|
1,305
| 11.592046
| 11.592046
| 0.414158
| -0.753933
| 0.481942
| 259.306
| 238.138
| 259.153206
| 104
| 0
| 0.407798
| -0.443824
| 0.443824
| 0.407798
| 1.166667
| 1.722222
| 2.166667
| 16.566629
| 10.177982
| 2.2101
| -2.220929
| 2.061161
| -2.512425
| 5.850412
| -0.123376
| 2.136486
| 4.154055
| 311.900411
| 14.344935
| 11.365044
| 11.365044
| 8.152884
| 5.650275
| 5.650275
| 4.882711
| 4.882711
| 1.803331
| 1.803331
| 1.031997
| 1.031997
| -1.79
| 3,779.443183
| 16.21
| 6.827096
| 7.477903
| 106.63637
| 20.687229
| 11.642892
| 0
| 12.317275
| 0
| 6.09324
| 9.589074
| 4.794537
| 0
| 0
| 0
| 34.618686
| 0
| 6.165776
| 19.120475
| 18.410515
| 0
| 15.950366
| 0
| 52.427353
| 0
| 0
| 0
| 0
| 15.950366
| 4.794537
| 0
| 0
| 36.219182
| 14.325937
| 0
| 34.618686
| 0
| 0
| 0
| 0
| 96.53
| 29.809087
| 14.383612
| 0
| 0
| 6.410095
| 0
| 6.923737
| 27.694949
| 0
| 15.950366
| 4.736863
| 5.00916
| 0
| 33.140885
| 7.25791
| -0.618408
| -0.414158
| -0.753933
| -0.684515
| 8.31306
| 0
| 0.727273
| 18
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 5
| 0
| 0
| 0
| 0
| 0.1078
| 65.6361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)NC(C)NC=O)NC(=O)OC(C)(C)C
|
1,306
| 11.818643
| 11.818643
| 0.003231
| -0.268374
| 0.33067
| 352.438
| 328.246
| 352.189926
| 136
| 0
| 0.305625
| -0.468979
| 0.468979
| 0.305625
| 1.038462
| 1.692308
| 2.269231
| 16.523039
| 9.882881
| 2.173158
| -2.171787
| 2.265357
| -2.135672
| 5.950276
| -0.140639
| 2.647613
| 2.164173
| 799.71341
| 19.104084
| 14.78867
| 14.78867
| 12.401086
| 8.34886
| 8.34886
| 6.165592
| 6.165592
| 4.356188
| 4.356188
| 2.823105
| 2.823105
| -3.15
| 557,364.835757
| 19.178398
| 8.802232
| 5.173333
| 152.733585
| 16.204198
| 11.67124
| 0
| 0
| 0
| 5.969305
| 15.613104
| 0
| 0
| 0
| 42.464569
| 35.952819
| 11.126903
| 13.530619
| 9.5314
| 17.640545
| 10.818567
| 0
| 11.467335
| 25.180371
| 7.109798
| 70.784743
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 24.750342
| 15.952222
| 10.818567
| 41.013355
| 48.530937
| 0
| 0
| 0
| 126.04
| 0
| 4.794537
| 0
| 29.979273
| 11.126903
| 23.968546
| 7.109798
| 6.066367
| 42.464569
| 0
| 27.022765
| 4.830648
| 0
| 11.818643
| 15.040599
| 14.449515
| -0.255514
| 14.954128
| 1.781159
| 0
| 1.380822
| 0.25
| 26
| 6
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 6
| 8
| 0
| 0
| 0
| 2
| 2.53424
| 102.6112
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)CC(CCC1=CC=C(C=C1)C(=N)N)C2=CC(=CC=C2)C(=N)N
|
1,307
| 12.751345
| 12.751345
| 0.123564
| -0.438215
| 0.755262
| 383.4
| 362.232
| 383.136887
| 146
| 0
| 0.342687
| -0.49284
| 0.49284
| 0.342687
| 1.071429
| 1.857143
| 2.607143
| 16.696966
| 9.859846
| 2.438662
| -2.372651
| 2.504098
| -2.355193
| 5.978352
| 0.00935
| 3.292373
| 1.633963
| 971.853548
| 19.413485
| 15.982125
| 15.982125
| 13.617724
| 9.205555
| 9.205555
| 7.170936
| 7.170936
| 5.771033
| 5.771033
| 4.421244
| 4.421244
| -2.93
| 4,826,094.921337
| 17.187648
| 6.306613
| 2.355447
| 162.244565
| 23.684315
| 11.667418
| 22.998047
| 6.792942
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 6.066367
| 42.794498
| 12.108208
| 20.261436
| 28.478852
| 5.969305
| 0
| 4.89991
| 0
| 18.566629
| 34.604966
| 46.519274
| 0
| 22.998047
| 18.947452
| 0
| 22.998047
| 0
| 45.474181
| 11.157685
| 0
| 39.19415
| 24.265468
| 0
| 0
| 0
| 66.46
| 12.073272
| 4.794537
| 0
| 12.834783
| 17.062475
| 35.591505
| 12.673249
| 7.109798
| 31.31314
| 4.89991
| 23.684315
| 27.795095
| 0
| 14.967903
| 0
| 3.536013
| 2.043232
| 7.646172
| 0.463006
| 1.088252
| 5.126994
| 0.380952
| 28
| 0
| 7
| 0
| 3
| 3
| 2
| 0
| 2
| 7
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 2.8732
| 99.3425
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
|
1,308
| 10.573556
| 10.573556
| 0.039352
| -1.316412
| 0.52964
| 173.168
| 162.08
| 173.068808
| 68
| 0
| 0.323198
| -0.481025
| 0.481025
| 0.323198
| 1.416667
| 2
| 2.25
| 16.372953
| 9.976697
| 2.440453
| -2.162796
| 2.32338
| -2.452678
| 5.810668
| -0.143773
| 2.330174
| 2.666323
| 227.446266
| 9.353371
| 6.486945
| 6.486945
| 5.455013
| 3.706416
| 3.706416
| 3.239252
| 3.239252
| 2.324732
| 2.324732
| 1.480637
| 1.480637
| -1.1
| 466.034754
| 8.991743
| 2.745629
| 1.402614
| 69.174475
| 15.946722
| 5.538925
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 19.262465
| 0
| 5.917906
| 19.802129
| 11.938611
| 0
| 0
| 11.651574
| 24.80139
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 27.690591
| 9.589074
| 5.917906
| 19.262465
| 0
| 0
| 0
| 0
| 100.62
| 23.395442
| 9.589074
| 0
| 12.841643
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 21.03702
| 17.232887
| 4.150764
| -2.651921
| 0
| 0.647917
| 0
| 0
| 0.714286
| 12
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 1
| 0
| 1
| 1
| -0.3468
| 39.531
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CC1C(=O)O)(C(=O)O)N
|
1,309
| 12.608812
| 12.608812
| 0.006249
| -0.35444
| 0.804197
| 339.391
| 318.223
| 339.147058
| 130
| 0
| 0.342687
| -0.49284
| 0.49284
| 0.342687
| 1.08
| 1.88
| 2.64
| 16.554895
| 9.864707
| 2.430933
| -2.371276
| 2.485904
| -2.354549
| 5.97815
| 0.009379
| 2.969195
| 1.841722
| 832.441021
| 17.551677
| 14.613222
| 14.613222
| 12.151397
| 8.392607
| 8.392607
| 6.465466
| 6.465466
| 5.191709
| 5.191709
| 3.980022
| 3.980022
| -2.53
| 811,519.631416
| 15.966483
| 6.078877
| 2.380662
| 146.658363
| 14.210589
| 11.667418
| 11.499024
| 0
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 30.331835
| 30.661764
| 12.108208
| 20.261436
| 19.005126
| 5.969305
| 0
| 4.89991
| 0
| 18.566629
| 27.812023
| 58.652008
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 38.681238
| 11.157685
| 0
| 39.19415
| 36.398202
| 0
| 0
| 0
| 48
| 0
| 4.794537
| 0
| 18.115113
| 17.062475
| 18.52903
| 11.126903
| 14.219595
| 18.199101
| 30.146683
| 14.210589
| 16.591135
| 0
| 14.864852
| 0
| 3.867378
| 0.627501
| 12.122253
| 0.649606
| 0.928922
| 5.181686
| 0.35
| 25
| 0
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 0
| 5
| 3
| 0
| 0
| 0
| 4
| 3.1445
| 93.2195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC=CC=C2C1C3C4=C(C(=C(C=C4)OC)OC)C(=O)O3
|
1,310
| 11.543126
| 11.543126
| 0.304797
| -5.289286
| 0.282801
| 451.225
| 436.105
| 451.029415
| 158
| 0
| 0.480704
| -0.387419
| 0.480704
| 0.387419
| 1.068966
| 1.827586
| 2.551724
| 31.27025
| 10.128415
| 2.455734
| -2.172796
| 2.573153
| -2.33234
| 7.602407
| -0.050289
| 3.294776
| 1.538866
| 1,142.701189
| 20.974327
| 14.233714
| 16.022568
| 13.556262
| 7.956356
| 10.982098
| 6.109573
| 8.939234
| 4.175352
| 6.327068
| 2.955238
| 4.554403
| -1.77
| 3,243,561.615951
| 20.500664
| 7.177914
| 3.976541
| 160.539209
| 29.630153
| 24.639219
| 23.038956
| 0
| 0
| 15.645394
| 13.491541
| 24.082032
| 4.310631
| 0
| 0
| 0
| 12.393687
| 12.934202
| 47.594628
| 32.456449
| 0
| 23.91973
| 0
| 24.5398
| 6.606882
| 25.048327
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 73.731801
| 22.701338
| 0
| 6.227901
| 25.048327
| 0
| 16.811055
| 0
| 210.99
| 46.792077
| 24.236563
| 0
| 0
| 16.811055
| 0
| 17.22174
| 16.794382
| 0
| 23.786314
| 14.523686
| 38.829184
| 0
| 39.095405
| 20.508803
| 1.230599
| 0
| 0
| 0.498749
| -0.798546
| -10.419751
| 0.416667
| 29
| 5
| 15
| 0
| 1
| 1
| 0
| 3
| 3
| 12
| 5
| 17
| 6
| 0
| 1
| 1
| 4
| -1.0755
| 91.108
| 0
| 2
| 2
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O
|
1,311
| 9.17537
| 9.17537
| 0.25287
| -1.011898
| 0.299663
| 163.173
| 150.069
| 163.084458
| 66
| 0
| 0.098982
| -0.393621
| 0.393621
| 0.098982
| 1.454545
| 2.090909
| 2.454545
| 16.344799
| 10.06474
| 2.36498
| -2.19361
| 2.102644
| -2.443767
| 4.937211
| -0.009765
| 2.320477
| 2.471522
| 131.750691
| 8.430721
| 6.012469
| 6.012469
| 5.163902
| 3.54955
| 3.54955
| 2.741894
| 2.741894
| 1.926449
| 1.926449
| 1.21486
| 1.21486
| -0.2
| 357.353392
| 8.892593
| 3.464719
| 1.68694
| 64.284928
| 25.742898
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 30.960622
| 20.42611
| 0
| 0
| 5.316789
| 0
| 24.35374
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 57.931488
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 92.95
| 30.960622
| 5.106527
| 0
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 15.319582
| 0
| 0
| 0
| 38.458194
| 0
| 0
| -0.615741
| -2.846759
| -0.162361
| 0
| 1
| 11
| 5
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 5
| 5
| 2
| 0
| 1
| 1
| 1
| -2.9668
| 36.8969
| 0
| 4
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(N1)C(CO)O)O)O
|
1,312
| 12.351551
| 12.351551
| 0.181782
| -4.956451
| 0.896748
| 259.227
| 247.131
| 259.082013
| 98
| 0
| 0.451705
| -0.345818
| 0.451705
| 0.345818
| 1.222222
| 1.777778
| 2.222222
| 19.413305
| 10.018836
| 2.430819
| -2.177018
| 2.193878
| -2.468256
| 5.920607
| -0.173222
| 2.264713
| 2.857979
| 428.698705
| 13.759149
| 9.621598
| 9.621598
| 8.303549
| 5.225031
| 5.225031
| 3.804842
| 3.804842
| 2.256026
| 2.256026
| 1.501991
| 1.501991
| -1.85
| 6,640.139293
| 14.21192
| 5.660092
| 4.195403
| 101.990568
| 5.316789
| 6.041841
| 0
| 5.90718
| 5.783245
| 6.176299
| 9.589074
| 0
| 13.171245
| 0
| 30.331835
| 5.563451
| 13.344559
| 0
| 22.76032
| 11.690425
| 0
| 5.316789
| 0
| 25.562698
| 0
| 35.895287
| 0
| 0
| 5.316789
| 13.171245
| 0
| 0
| 23.908564
| 16.009896
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 46.17
| 23.908564
| 22.76032
| 0
| 6.420822
| 5.563451
| 6.923737
| 0
| 30.331835
| 5.316789
| 0
| 0
| 37.054654
| 0
| 22.009987
| 2.026199
| 0.549861
| -2.615663
| 6.62545
| -5.138234
| 1.071079
| 0
| 0.333333
| 18
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 6
| 4
| 0
| 0
| 0
| 1
| 1.8652
| 58.8127
| 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
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CC1=CC=CC=C1)C(=O)C(F)(F)F
|
1,313
| 14.132016
| 14.132016
| 0.02243
| -6.41365
| 0.126226
| 633.278
| 611.102
| 633.041394
| 222
| 0
| 0.479204
| -0.387419
| 0.479204
| 0.387419
| 1
| 1.615385
| 2.230769
| 31.264275
| 10.128388
| 2.560305
| -2.24729
| 2.686927
| -2.333005
| 7.64295
| -0.05053
| 3.325831
| 1.6195
| 1,344.490797
| 29.604084
| 19.145003
| 21.828285
| 17.690889
| 10.464517
| 15.149834
| 8.224877
| 13.510841
| 5.408943
| 9.721512
| 3.344436
| 6.355089
| -1.6
| 126,861,865.058202
| 31.9214
| 10.998569
| 6.832463
| 214.418296
| 40.257232
| 30.15592
| 17.692941
| 0
| 0
| 34.341457
| 18.220943
| 23.827615
| 17.56166
| 0
| 0
| 6.420822
| 12.841643
| 12.934202
| 74.614748
| 39.995962
| 0
| 19.519035
| 0
| 55.1295
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 23.379523
| 0
| 23.014222
| 85.551753
| 27.266386
| 0
| 25.490366
| 12.65464
| 0
| 11.163878
| 0
| 269.9
| 84.750604
| 51.256683
| 0
| 16.981741
| 0
| 17.22174
| 0
| 0
| 0
| 23.786314
| 20.257354
| 104.041001
| 0
| 47.776939
| 20.571081
| -3.779444
| -0.02243
| 0
| -9.454664
| -1.146492
| -18.235991
| 0.666667
| 39
| 8
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 7
| 24
| 12
| 0
| 1
| 1
| 3
| 0.8803
| 118.1357
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N
|
1,314
| 2.475694
| 2.475694
| 1.156085
| 1.156085
| 0.609229
| 191.298
| 172.146
| 191.154275
| 76
| 0
| 0.096064
| -0.360232
| 0.360232
| 0.096064
| 1
| 1.571429
| 2.142857
| 15.368223
| 10.207515
| 2.233327
| -2.395827
| 2.162764
| -2.543979
| 5.455437
| -0.8903
| 2.189789
| 2.028415
| 282.449856
| 10.018662
| 9.109606
| 9.109606
| 6.673433
| 5.293629
| 5.293629
| 4.705542
| 4.705542
| 3.071831
| 3.071831
| 1.903461
| 1.903461
| -1.02
| 1,856.941328
| 9.531779
| 3.618016
| 2.07092
| 86.344863
| 9.382941
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 12.132734
| 5.687386
| 40.27437
| 4.483031
| 5.687386
| 0
| 0
| 0
| 0
| 45.174279
| 30.331835
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 44.7574
| 0
| 0
| 0
| 30.331835
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 4.483031
| 31.866412
| 0
| 0
| 49.327089
| 0
| 1.156085
| 0
| 2.475694
| 0
| 1.367778
| 0
| 10.706314
| 0
| 4.845055
| 4.615741
| 0.5
| 14
| 0
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 1.583
| 60.4974
| 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
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCN(CC1)C2=CC=CC=C2)C
|
1,315
| 5.39508
| 5.39508
| 0.854339
| 0.854339
| 0.522778
| 172.316
| 148.124
| 172.193949
| 74
| 0
| -0.007728
| -0.330474
| 0.330474
| 0.007728
| 0.416667
| 0.666667
| 0.916667
| 14.512585
| 10.084019
| 1.896693
| -1.995049
| 2.068733
| -1.978669
| 4.468448
| 0.572072
| 2.098391
| 2.727243
| 64.238831
| 9.071068
| 8.225768
| 8.225768
| 5.914214
| 5.316497
| 5.316497
| 3.405777
| 3.405777
| 2.158248
| 2.158248
| 1.349335
| 1.349335
| -0.08
| 488.925094
| 11.92
| 10.92
| 9.92
| 76.703511
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.52493
| 25.931156
| 0
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 51.366573
| 13.089513
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 13.089513
| 0
| 0
| 51.366573
| 0
| 0
| 0
| 0
| 52.04
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 51.366573
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 0
| 10.790161
| 0
| 0
| 10.501161
| 1.708678
| 0
| 1
| 12
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 9
| 0
| 0
| 0
| 0
| 2.0246
| 55.0448
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
C(CCCCCN)CCCCN
|
1,316
| 4.346852
| 4.346852
| 0.977407
| 0.977407
| 0.49698
| 180.21
| 172.146
| 180.068748
| 66
| 0
| 0.096401
| -0.25396
| 0.25396
| 0.096401
| 0.642857
| 1.142857
| 1.642857
| 14.722563
| 10.123133
| 1.995481
| -1.997694
| 2.199644
| -1.826177
| 6.017736
| 1.374353
| 2.289327
| 2.610319
| 547.292517
| 9.380469
| 7.513229
| 7.513229
| 6.94949
| 4.534979
| 4.534979
| 3.215805
| 3.215805
| 2.344597
| 2.344597
| 1.67974
| 1.67974
| -1.96
| 3,408.807763
| 7.444412
| 2.771029
| 0.97292
| 81.234028
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 24.265468
| 12.132734
| 23.166136
| 11.033401
| 0
| 21.80585
| 0
| 9.967957
| 0
| 0
| 0
| 48.79189
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 48.79189
| 0
| 21.80585
| 0
| 25.78
| 0
| 0
| 0
| 0
| 0
| 21.80585
| 0
| 12.393687
| 12.132734
| 34.233425
| 0
| 0
| 0
| 8.693704
| 2.27537
| 1.954815
| 0
| 12.138704
| 3.604074
| 0
| 0
| 0
| 14
| 0
| 2
| 0
| 0
| 0
| 1
| 2
| 3
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 2.783
| 57.044
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
|
1,317
| 10.374309
| 10.374309
| 0.362825
| -1.128947
| 0.437786
| 304.345
| 288.217
| 304.109944
| 114
| 0
| 0.110195
| -0.389965
| 0.389965
| 0.110195
| 0.782609
| 1.478261
| 2.26087
| 16.360212
| 9.799608
| 2.342806
| -2.31901
| 2.413928
| -2.380352
| 6.233685
| -0.06817
| 2.577639
| 1.989427
| 1,037.250607
| 15.714814
| 12.399601
| 12.399601
| 11.147867
| 7.884475
| 7.884475
| 6.507285
| 6.507285
| 5.243148
| 5.243148
| 4.106965
| 4.106965
| -2.2
| 337,732.611
| 13.258377
| 4.417888
| 1.642586
| 132.29206
| 15.319582
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.464569
| 49.510615
| 6.420822
| 6.103966
| 15.319582
| 32.317345
| 0
| 0
| 0
| 24.732721
| 0
| 59.65784
| 0
| 0
| 0
| 0
| 0
| 0
| 27.527515
| 6.420822
| 0
| 17.230869
| 48.530937
| 0
| 32.317345
| 0
| 60.69
| 18.311899
| 15.319582
| 0
| 0
| 6.420822
| 21.899351
| 21.544897
| 0
| 6.066367
| 42.464569
| 0
| 0
| 0
| 0
| 37.355713
| 1.67568
| 0
| 16.548024
| -2.746084
| 0
| 0
| 0.2
| 23
| 3
| 3
| 1
| 0
| 1
| 4
| 0
| 4
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 5
| 2.8953
| 90.8234
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
|
C1C(C(C(C2=C1C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O)O)O
|
1,318
| 12.244352
| 12.244352
| 0.012407
| -0.620516
| 0.530647
| 256.213
| 248.149
| 256.037173
| 94
| 0
| 0.198027
| -0.507941
| 0.507941
| 0.198027
| 0.736842
| 1.421053
| 2.157895
| 16.304294
| 9.831155
| 2.327128
| -2.181952
| 2.379433
| -2.203516
| 6.29158
| 0.097563
| 2.387764
| 2.362771
| 745.741811
| 13.731686
| 9.544889
| 9.544889
| 9.002908
| 5.477786
| 5.477786
| 4.243991
| 4.243991
| 3.12072
| 3.12072
| 2.197089
| 2.197089
| -2.82
| 23,256.817767
| 11.280655
| 3.584707
| 1.414286
| 106.918296
| 15.319582
| 5.749512
| 23.065514
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 30.331835
| 16.690354
| 5.563451
| 24.908657
| 11.56649
| 0
| 0
| 0
| 0
| 0
| 52.585641
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 26.886072
| 0
| 0
| 31.84288
| 30.331835
| 0
| 0
| 0
| 94.83
| 23.065514
| 24.908657
| 0
| 28.003318
| 0
| 6.066367
| 24.265468
| 0
| 0
| 0
| 0
| 0
| 0
| 24.446094
| 28.548613
| -0.013537
| -2.27302
| 6.29185
| 0
| 0
| 0
| 0
| 19
| 3
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 3
| 5
| 0
| 0
| 0
| 0
| 3
| 1.5788
| 64.7434
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O
|
1,319
| 11.837346
| 11.837346
| 0.060922
| -0.754585
| 0.209073
| 400.6
| 356.248
| 400.318875
| 166
| 0
| 0.305765
| -0.461629
| 0.461629
| 0.305765
| 0.678571
| 1.107143
| 1.571429
| 16.586908
| 10.086691
| 2.155046
| -2.154221
| 2.105307
| -2.28024
| 5.69931
| -0.161117
| 2.692626
| 3.666109
| 370.004184
| 20.874186
| 18.385479
| 18.385479
| 13.633759
| 11.594919
| 11.594919
| 7.720096
| 7.720096
| 4.90087
| 4.90087
| 3.079761
| 3.079761
| -1.1
| 1,030,621.623112
| 26.9
| 20.629564
| 18.272028
| 172.112346
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 90.897334
| 12.841643
| 12.841643
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 122.684587
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 116.58062
| 0
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 25.152375
| 12.841643
| 38.52493
| 51.366573
| 0
| 0
| 13.847474
| 9.473726
| 10.355014
| 0
| 23.596351
| 9.328226
| 0
| -0.605673
| 0
| 15.987731
| 4.005019
| 0
| 0.913043
| 28
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 20
| 0
| 0
| 0
| 0
| 5.7151
| 113.1448
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
|
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
|
1,320
| 2.680556
| 2.680556
| 1.819444
| 1.819444
| 0.392481
| 60.1
| 52.036
| 60.068748
| 26
| 0
| -0.001497
| -0.26121
| 0.26121
| 0.001497
| 1
| 1.25
| 1.25
| 15.310752
| 11.392031
| 1.436216
| -1.81257
| 1.074842
| -2.207783
| 3.986188
| 0.689193
| 1.370951
| 1.974745
| 6
| 3.414214
| 3
| 3
| 1.914214
| 1.25
| 1.25
| 0.5
| 0.5
| 0.25
| 0.25
| 0
| 0
| -0.08
| 6.854753
| 3.92
| 2.92
| 1.92
| 26.174054
| 0
| 0
| 0
| 0
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 0
| 0
| 10.851583
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 10.851583
| 0
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.06
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.095344
| 10.851583
| 0
| 0
| 0
| 0
| 0
| 5.361111
| 0
| 0
| 0
| 0
| 3.638889
| 1
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| -0.6598
| 18.1194
| 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
| 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
|
CNNC
|
1,321
| 11.688324
| 11.688324
| 0.063623
| -0.752608
| 0.336171
| 344.492
| 308.204
| 344.256274
| 142
| 0
| 0.305765
| -0.461629
| 0.461629
| 0.305765
| 0.791667
| 1.291667
| 1.791667
| 16.586896
| 10.121042
| 2.154323
| -2.153905
| 2.081257
| -2.280234
| 5.699283
| -0.161117
| 2.577426
| 3.728883
| 316.879008
| 18.045759
| 15.557052
| 15.557052
| 11.633759
| 9.594919
| 9.594919
| 6.305882
| 6.305882
| 3.90087
| 3.90087
| 2.372654
| 2.372654
| -1.1
| 143,897.702728
| 22.9
| 16.747149
| 14.489608
| 146.652577
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 65.214047
| 12.841643
| 12.841643
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 97.0013
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 90.897334
| 0
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 25.152375
| 12.841643
| 38.52493
| 25.683286
| 0
| 0
| 13.847474
| 9.473726
| 10.231956
| 0
| 23.298307
| 9.234022
| 0
| -0.623402
| 0
| 10.62338
| 3.902403
| 0
| 0.894737
| 24
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 16
| 0
| 0
| 0
| 0
| 4.1547
| 94.6768
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
|
1,322
| 12.132615
| 12.132615
| 0.07091
| -0.774361
| 0.043997
| 621
| 548.424
| 620.537975
| 258
| 0
| 0.305765
| -0.461629
| 0.461629
| 0.305765
| 0.5
| 0.840909
| 1.227273
| 16.586952
| 10.077299
| 2.156031
| -2.154172
| 2.123897
| -2.280239
| 5.699434
| -0.161117
| 3.024891
| 3.57748
| 671.424126
| 32.187895
| 29.180162
| 29.180162
| 21.633759
| 18.894578
| 18.894578
| 12.646032
| 12.646032
| 8.217366
| 8.217366
| 5.307027
| 5.307027
| -1.62
| 2,555,365,886.088755
| 42.38
| 35.854529
| 33.276577
| 272.572214
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 140.884701
| 64.208216
| 12.841643
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 199.734446
| 13.213764
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 193.63048
| 24.30408
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 25.152375
| 12.841643
| 51.366573
| 115.574789
| 0
| 0
| 38.151555
| 9.473726
| 10.574789
| 0
| 24.186887
| 9.529754
| 0
| -0.607074
| 0
| 40.871417
| 4.110892
| 0
| 0.846154
| 44
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 34
| 0
| 0
| 0
| 0
| 11.5087
| 186.8288
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20
| 0
|
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC
|
1,323
| 13.452345
| 13.452345
| 0.512316
| -1.925329
| 0.069523
| 770.605
| 740.365
| 770.133043
| 290
| 0
| 0.338454
| -0.504144
| 0.504144
| 0.338454
| 0.436364
| 0.672727
| 0.945455
| 16.623436
| 9.7969
| 2.518587
| -2.442106
| 2.426478
| -2.566378
| 5.936055
| -0.156756
| 3.104123
| 1.591631
| 2,054.037996
| 40.678551
| 27.897616
| 27.897616
| 25.671138
| 15.536578
| 15.536578
| 12.457537
| 12.457537
| 8.3194
| 8.3194
| 5.632347
| 5.632347
| -7.64
| 403,266,777,102.8379
| 38.587667
| 14.410121
| 7.914828
| 306.242292
| 80.225781
| 17.808984
| 75.098108
| 0
| 0
| 23.877221
| 0
| 19.178149
| 0
| 0
| 0
| 55.454674
| 12.841643
| 22.253806
| 99.403929
| 23.877221
| 0
| 0
| 0
| 43.67833
| 0
| 70.784743
| 0
| 68.994142
| 0
| 0
| 68.994142
| 0
| 109.0685
| 18.947452
| 0
| 61.197335
| 48.530937
| 0
| 0
| 0
| 347.96
| 151.879762
| 80.456477
| 0
| 0
| 36.398202
| 12.132734
| 6.923737
| 0
| 0
| 0
| 18.947452
| 22.399881
| 0
| 53.665299
| 118.76909
| -4.214395
| -16.978706
| 5.584973
| -6.876153
| 1.233344
| 0
| 0.2
| 55
| 12
| 20
| 1
| 0
| 1
| 4
| 0
| 4
| 20
| 12
| 20
| 8
| 1
| 0
| 1
| 5
| 2.5399
| 176.4106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CC(C(C(C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
|
1,324
| 11.588426
| 11.588426
| 0.316759
| -0.357685
| 0.538463
| 194.194
| 184.114
| 194.080376
| 74
| 0
| 0.331658
| -0.319561
| 0.331658
| 0.319561
| 1.142857
| 1.785714
| 2.428571
| 16.161252
| 10.494521
| 2.109662
| -2.035251
| 2.015228
| -2.368792
| 5.690764
| 0.697705
| 2.538688
| 3.221146
| 616.528592
| 10.455665
| 8.182701
| 8.182701
| 6.536581
| 4.107928
| 4.107928
| 3.233449
| 3.233449
| 2.304709
| 2.304709
| 1.531438
| 1.531438
| -1.85
| 1,876.090171
| 8.735233
| 2.567948
| 0.875774
| 79.028957
| 4.5671
| 5.647177
| 5.516701
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 0
| 0
| 21.143016
| 6.32732
| 0
| 11.163878
| 0
| 18.685277
| 21.143016
| 0
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 18.685277
| 21.143016
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 61.82
| 0
| 9.589074
| 0
| 11.24901
| 11.163878
| 4.5671
| 17.942092
| 18.662444
| 0
| 4.983979
| 0
| 4.108333
| 0
| 27.077222
| 0
| 0.157407
| 0
| 0
| 1.519352
| 0
| 4.804352
| 0.375
| 14
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| -1.0293
| 51.196
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=NC2=C1N(C(=O)N(C2=O)C)C
|
1,325
| 12.763533
| 12.763533
| 0.053853
| -0.905384
| 0.236527
| 582.698
| 540.362
| 582.30535
| 228
| 0
| 0.407621
| -0.444676
| 0.444676
| 0.407621
| 0.595238
| 0.952381
| 1.285714
| 16.55142
| 10.029205
| 2.248929
| -2.205525
| 2.079848
| -2.50594
| 5.932172
| -0.127706
| 2.960552
| 1.806804
| 1,066.888751
| 30.907202
| 24.683282
| 24.683282
| 20.027785
| 14.046002
| 14.046002
| 10.750691
| 10.750691
| 5.976442
| 5.976442
| 3.900213
| 3.900213
| -4.41
| 915,980,937.263825
| 33.794622
| 18.108773
| 13.779573
| 246.656547
| 30.74088
| 25.297446
| 5.783245
| 11.814359
| 0
| 12.18648
| 14.383612
| 9.589074
| 0
| 0
| 88.358619
| 35.804358
| 0
| 13.089513
| 33.446412
| 29.784085
| 0
| 21.267154
| 11.835812
| 65.834038
| 13.089513
| 71.790574
| 0
| 0
| 21.267154
| 9.589074
| 0
| 0
| 54.957279
| 37.071101
| 11.835812
| 51.663495
| 60.663671
| 0
| 0
| 0
| 151.93
| 41.867766
| 23.972686
| 0
| 38.139089
| 12.841643
| 11.126903
| 0
| 0
| 88.358619
| 21.267154
| 9.473726
| 10.42478
| 0
| 62.561226
| 10.149899
| 1.611231
| -1.381874
| 16.455709
| -0.825257
| 7.004285
| 0
| 0.451613
| 42
| 4
| 11
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 4
| 11
| 16
| 0
| 0
| 0
| 2
| 3.4701
| 157.0378
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
|
1,326
| 12.371508
| 12.371508
| 0.3161
| -0.322332
| 0.79354
| 284.319
| 268.191
| 284.127326
| 108
| 0
| 0.332214
| -0.332075
| 0.332214
| 0.332075
| 1.047619
| 1.714286
| 2.333333
| 16.161658
| 10.198915
| 2.156063
| -2.062821
| 2.170746
| -2.389826
| 5.749596
| 0.605514
| 2.943367
| 2.38639
| 903.053697
| 14.982763
| 11.959102
| 11.959102
| 10.168234
| 6.957242
| 6.957242
| 4.726287
| 4.726287
| 3.54089
| 3.54089
| 2.463249
| 2.463249
| -2.63
| 96,283.430064
| 13.357548
| 5.046701
| 1.993471
| 120.241022
| 4.983979
| 11.341105
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 30.331835
| 13.847474
| 18.652964
| 0
| 0
| 11.163878
| 0
| 19.102156
| 0
| 26.936987
| 0
| 51.16992
| 0
| 11.387856
| 11.24901
| 0
| 0
| 0
| 19.102156
| 13.089513
| 0
| 13.847474
| 39.92091
| 0
| 22.551734
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 30.077795
| 5.563451
| 9.134199
| 6.923737
| 37.255573
| 9.967957
| 0
| 2.738056
| 0
| 32.152689
| 0
| 1.027731
| 0.595512
| 9.534337
| 0
| 4.451676
| 0
| 0.266667
| 21
| 1
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 1
| 6
| 3
| 0
| 0
| 0
| 3
| 1.5931
| 81.3977
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3
|
1,327
| 12.60229
| 12.60229
| 0.230602
| -0.230859
| 0.921332
| 304.394
| 280.202
| 304.189926
| 120
| 0
| 0.332233
| -0.335868
| 0.335868
| 0.332233
| 1.090909
| 1.727273
| 2.363636
| 16.161708
| 10.09562
| 2.230319
| -2.088059
| 2.323262
| -2.396825
| 5.695913
| 0.555017
| 3.161096
| 2.232208
| 777.765319
| 15.68987
| 13.392342
| 13.392342
| 10.668234
| 8.40173
| 8.40173
| 6.193034
| 6.193034
| 4.515822
| 4.515822
| 3.42302
| 3.42302
| -1.85
| 167,190.384863
| 15.061393
| 6.103235
| 2.401273
| 128.732691
| 4.983979
| 11.341105
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 26.689118
| 25.683286
| 19.007419
| 0
| 0
| 11.163878
| 0
| 19.102156
| 0
| 71.379823
| 0
| 26.662489
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.102156
| 13.089513
| 0
| 64.114715
| 9.589074
| 0
| 11.163878
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 30.171297
| 31.507691
| 17.408743
| 4.5671
| 13.847474
| 9.967957
| 0
| 2.995978
| 0
| 33.045222
| 0
| 0.561227
| 1.277505
| 0
| 6.246437
| 5.040298
| 0
| 0.6875
| 22
| 1
| 6
| 1
| 0
| 1
| 0
| 2
| 2
| 5
| 1
| 6
| 5
| 1
| 0
| 1
| 3
| 2.3639
| 86.4047
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
|
1,328
| 12.691939
| 12.691939
| 0.227182
| -4.294127
| 0.613812
| 392.437
| 372.277
| 392.115441
| 144
| 0
| 0.332234
| -0.332075
| 0.332234
| 0.332075
| 1.037037
| 1.62963
| 2.185185
| 32.239784
| 10.195672
| 2.1755
| -2.087579
| 2.203036
| -2.396824
| 7.854218
| 0.482951
| 3.069462
| 2.223599
| 1,203.080115
| 19.76722
| 14.967924
| 15.784421
| 12.773405
| 8.587957
| 10.02802
| 6.174463
| 7.596001
| 4.181248
| 5.049132
| 2.934054
| 3.414075
| -2.72
| 1,142,674.940739
| 19.053024
| 7.122532
| 3.44977
| 154.599542
| 4.983979
| 11.341105
| 5.647177
| 0
| 15.677394
| 5.689743
| 18.481486
| 9.778516
| 8.417797
| 0
| 13.847474
| 37.107112
| 18.652964
| 4.895483
| 12.970547
| 21.282005
| 0
| 19.102156
| 0
| 44.674114
| 0
| 45.103553
| 0
| 11.387856
| 11.24901
| 0
| 0
| 0
| 32.072703
| 23.20764
| 0
| 26.689118
| 38.750026
| 0
| 22.551734
| 0
| 127.05
| 21.367137
| 18.006871
| 0
| 16.059361
| 37.319012
| 0
| 33.399668
| 0
| 13.847474
| 9.967957
| 4.55275
| 34.080331
| 0
| 32.459177
| 0
| 0.1967
| 0.335638
| 5.416678
| 1.342712
| 4.546224
| -4.294127
| 0.352941
| 27
| 2
| 9
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 2
| 10
| 6
| 0
| 0
| 0
| 3
| 1.62
| 100.4463
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
1,329
| 7.139529
| 7.139529
| 0.170382
| 0.170382
| 0.473564
| 282.438
| 264.294
| 282.097289
| 98
| 0
| 0.15056
| -0.378716
| 0.378716
| 0.15056
| 0.944444
| 1.388889
| 1.777778
| 32.167796
| 10.076954
| 1.989443
| -2.046895
| 2.115695
| -2.058519
| 8.134218
| 1.104841
| 2.283181
| 2.407428
| 385.043367
| 13.380469
| 10.109025
| 11.742018
| 8.575387
| 5.591423
| 7.56262
| 3.745376
| 6.018876
| 2.287996
| 3.726501
| 1.498346
| 2.613701
| -1.14
| 8,673.804947
| 14.919312
| 8.048449
| 6.560194
| 115.917759
| 11.467335
| 0
| 10.335304
| 0
| 0
| 0
| 10.818567
| 0
| 0
| 0
| 47.789238
| 23.968546
| 11.505707
| 0
| 0
| 33.859073
| 10.818567
| 0
| 11.467335
| 12.841643
| 11.505707
| 35.392371
| 0
| 0
| 11.467335
| 0
| 0
| 23.52377
| 21.841011
| 12.841643
| 10.818567
| 11.126903
| 24.265468
| 0
| 0
| 0
| 99.74
| 0
| 0
| 0
| 10.335304
| 0
| 24.34735
| 34.650673
| 0
| 6.066367
| 18.199101
| 22.285902
| 0
| 2.732121
| 0
| 14.619823
| 13.10104
| 1.668616
| 8.382492
| 1.829242
| 0
| 0
| 0.333333
| 18
| 6
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 6
| 6
| 0
| 0
| 0
| 1
| 2.02494
| 82.5942
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N
|
1,330
| 10.520648
| 10.520648
| 0.09287
| -0.09287
| 0.497428
| 224.344
| 200.152
| 224.176533
| 90
| 0
| 0.361938
| -0.392169
| 0.392169
| 0.361938
| 0.8125
| 1.25
| 1.75
| 16.279264
| 9.567999
| 2.610107
| -2.424539
| 2.525689
| -2.501687
| 5.077278
| -0.096631
| 2.359929
| 1.830771
| 203.119896
| 11.120956
| 9.990819
| 9.990819
| 7.787694
| 7.051876
| 7.051876
| 6.055544
| 6.055544
| 5.315105
| 5.315105
| 4.501408
| 4.501408
| -0.21
| 7,740.566269
| 10.913564
| 4.228575
| 1.579616
| 98.054473
| 5.106527
| 0
| 11.835812
| 0
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 12.841643
| 38.52493
| 11.835812
| 6.103966
| 10.213055
| 0
| 0
| 0
| 23.671624
| 57.470539
| 0
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 16.317021
| 0
| 29.775591
| 51.366573
| 0
| 0
| 0
| 0
| 43.13
| 0
| 5.106527
| 0
| 6.103966
| 23.671624
| 18.94561
| 38.52493
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 18.937963
| 0
| 1.729074
| 0
| 10.666296
| 0
| 0
| 0.928571
| 16
| 3
| 2
| 3
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 3
| 0
| 3
| 3
| 2.23029
| 63.7596
| 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
| 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
|
C1CCC2C(C1)C(C3CCCCC3[C+]2[OH2+])O
|
1,331
| 10.49287
| 10.49287
| 0.13287
| -0.13287
| 0.629878
| 223.336
| 200.152
| 223.169256
| 90
| 0
| 0.299357
| -0.392494
| 0.392494
| 0.299357
| 0.8125
| 1.25
| 1.75
| 16.268959
| 9.57564
| 2.529822
| -2.449914
| 2.475174
| -2.516885
| 5.859121
| -0.028089
| 2.359929
| 1.859992
| 260.459929
| 11.120956
| 9.938033
| 9.938033
| 7.787694
| 7.025482
| 7.025482
| 6.025068
| 6.025068
| 5.27596
| 5.27596
| 4.463569
| 4.463569
| -0.37
| 7,740.566269
| 10.76324
| 4.137508
| 1.535444
| 97.421761
| 5.106527
| 0
| 0
| 0
| 5.783245
| 0
| 4.794537
| 0
| 0
| 0
| 25.683286
| 25.683286
| 11.835812
| 17.939778
| 9.901065
| 5.783245
| 0
| 0
| 23.671624
| 57.470539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21.788276
| 0
| 23.671624
| 51.366573
| 0
| 0
| 0
| 0
| 41.63
| 0
| 9.901065
| 0
| 6.103966
| 23.671624
| 31.466531
| 25.683286
| 0
| 0
| 0
| 0
| 0
| 0
| 10.42287
| 10.49287
| 0
| 2.145463
| 0
| 9.27213
| 0
| 0
| 0.928571
| 16
| 2
| 2
| 3
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 3
| 0
| 3
| 3
| 2.5186
| 63.8456
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC2C(C1)C(C3CCCCC3C2=[OH+])O
|
1,332
| 11.679466
| 11.679466
| 0.032321
| -1.107369
| 0.321612
| 281.272
| 266.152
| 281.112404
| 108
| 0
| 0.298263
| -0.394649
| 0.394649
| 0.298263
| 1.3
| 2.05
| 2.7
| 16.337443
| 10.026678
| 2.419217
| -2.145211
| 2.303777
| -2.354302
| 5.79167
| 0.019553
| 2.93086
| 2.094265
| 695.668579
| 14.438793
| 10.368311
| 10.368311
| 9.524076
| 6.124262
| 6.124262
| 4.835803
| 4.835803
| 3.628692
| 3.628692
| 2.605994
| 2.605994
| -1.94
| 48,948.289047
| 13.062128
| 4.561075
| 1.793961
| 112.01438
| 36.337995
| 11.620667
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 0
| 11.760295
| 30.311231
| 15.319582
| 16.981741
| 0
| 20.268724
| 0
| 24.291614
| 12.340549
| 22.114099
| 0
| 0
| 16.609723
| 5.948339
| 0
| 0
| 55.128173
| 0
| 0
| 11.605292
| 10.991381
| 0
| 11.033401
| 0
| 160.28
| 29.850881
| 15.007592
| 0
| 18.071922
| 11.080152
| 0
| 6.196844
| 0
| 0
| 20.268724
| 10.840195
| 0
| 0
| 20.785578
| 31.930892
| 6.22044
| -0.032321
| -1.264624
| -0.66506
| -0.308238
| 0
| 0.454545
| 20
| 8
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 7
| 9
| 2
| 0
| 1
| 1
| 3
| -2.4396
| 69.8909
| 0
| 3
| 3
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N1)C(=O)N=C(N2)N)C3C(C(C(N3)CO)O)O
|
1,333
| 8.984954
| 8.984954
| 0.126759
| -0.810185
| 0.323638
| 133.147
| 122.059
| 133.073893
| 54
| 0
| 0.098606
| -0.394649
| 0.394649
| 0.098606
| 1.444444
| 2.111111
| 2.333333
| 16.336097
| 10.147312
| 2.313233
| -2.111235
| 2.053896
| -2.353726
| 4.88993
| 0.029528
| 2.149739
| 2.411603
| 98.203897
| 6.853371
| 4.987905
| 4.987905
| 4.253219
| 2.958017
| 2.958017
| 2.255256
| 2.255256
| 1.592352
| 1.592352
| 0.954319
| 0.954319
| -0.16
| 137.583269
| 6.953122
| 2.616525
| 1.214155
| 53.125752
| 20.636371
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 24.856656
| 15.319582
| 0
| 0
| 5.316789
| 0
| 18.249774
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 46.720994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 72.72
| 12.207933
| 0
| 0
| 12.648723
| 6.544756
| 0
| 0
| 0
| 0
| 5.316789
| 15.319582
| 0
| 0
| 0
| 29.136944
| 0
| 0
| -0.347222
| -1.530417
| 0.240694
| 0
| 1
| 9
| 4
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 4
| 4
| 1
| 0
| 1
| 1
| 1
| -2.3277
| 30.8901
| 0
| 3
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(N1)CO)O)O
|
1,334
| 11.538633
| 11.538633
| 0.282582
| -1.062206
| 0.371334
| 266.257
| 252.145
| 266.101505
| 102
| 0
| 0.296455
| -0.394649
| 0.394649
| 0.296455
| 1.210526
| 2
| 2.684211
| 16.337435
| 10.026966
| 2.418431
| -2.143117
| 2.30003
| -2.354295
| 5.77887
| 0.019552
| 2.943194
| 2.060049
| 651.427758
| 13.56855
| 9.868311
| 9.868311
| 9.130229
| 5.908854
| 5.908854
| 4.616296
| 4.616296
| 3.544316
| 3.544316
| 2.525506
| 2.525506
| -1.74
| 35,227.092268
| 12.301818
| 4.422634
| 1.766797
| 106.674489
| 30.604328
| 11.620667
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 0
| 11.760295
| 36.638551
| 15.319582
| 11.033401
| 0
| 20.268724
| 0
| 24.291614
| 6.606882
| 28.441419
| 0
| 0
| 10.876055
| 0
| 0
| 0
| 55.128173
| 0
| 0
| 11.605292
| 17.318701
| 0
| 11.033401
| 0
| 134.26
| 29.850881
| 15.007592
| 0
| 6.606882
| 16.596853
| 0
| 6.32732
| 6.196844
| 0
| 20.268724
| 5.106527
| 0
| 0
| 20.784189
| 31.860177
| 1.069001
| 0
| -1.169019
| 0.738233
| -0.282582
| 0
| 0.454545
| 19
| 6
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 6
| 6
| 8
| 2
| 0
| 1
| 1
| 3
| -2.0218
| 65.4785
| 0
| 3
| 3
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)CO)O)O
|
1,335
| 7.115732
| 7.115732
| 0.173961
| 0.173961
| 0.473564
| 282.438
| 264.294
| 282.097289
| 98
| 0
| 0.15056
| -0.378716
| 0.378716
| 0.15056
| 0.833333
| 1.166667
| 1.444444
| 32.167796
| 10.088676
| 1.978951
| -2.037001
| 2.106992
| -2.055632
| 8.134212
| 1.118538
| 2.300681
| 2.326132
| 364.043367
| 13.380469
| 10.109025
| 11.742018
| 8.575387
| 5.591423
| 7.56262
| 3.741922
| 6.015421
| 2.319574
| 3.758079
| 1.430274
| 2.545629
| -1.14
| 8,853.020304
| 14.919312
| 8.048449
| 6.560194
| 115.917759
| 11.467335
| 0
| 10.335304
| 0
| 0
| 0
| 10.818567
| 0
| 0
| 0
| 47.789238
| 23.968546
| 11.505707
| 0
| 0
| 33.859073
| 10.818567
| 0
| 11.467335
| 12.841643
| 11.505707
| 35.392371
| 0
| 0
| 11.467335
| 0
| 0
| 23.52377
| 21.841011
| 12.841643
| 10.818567
| 11.126903
| 24.265468
| 0
| 0
| 0
| 99.74
| 0
| 0
| 0
| 10.335304
| 0
| 24.34735
| 34.650673
| 0
| 0
| 24.265468
| 22.285902
| 0
| 2.735334
| 0
| 14.579387
| 13.065205
| 1.684263
| 8.422474
| 1.846672
| 0
| 0
| 0.333333
| 18
| 6
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 6
| 6
| 0
| 0
| 0
| 1
| 2.02494
| 82.5942
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N
|
1,336
| 12.38411
| 12.38411
| 0.327491
| 0.327491
| 0.344014
| 406.614
| 368.31
| 406.297317
| 160
| 0
| 0.133073
| -0.299692
| 0.299692
| 0.133073
| 0.7
| 1.033333
| 1.333333
| 16.137847
| 10.014625
| 2.173036
| -2.275158
| 2.213692
| -2.397929
| 5.784852
| -0.11853
| 2.710617
| 1.824083
| 773.936734
| 22.20046
| 19.233032
| 19.233032
| 14.175
| 10.762589
| 10.762589
| 9.184061
| 9.184061
| 5.826722
| 5.826722
| 3.681162
| 3.681162
| -2.49
| 2,970,923.15993
| 23.785682
| 10.512504
| 6.789332
| 182.684555
| 0
| 30.24753
| 0
| 0
| 0
| 0
| 13.760599
| 0
| 0
| 0
| 37.42334
| 60.386055
| 12.841643
| 28.190688
| 4.794537
| 17.158017
| 0
| 8.966062
| 0
| 25.683286
| 41.280201
| 84.967751
| 0
| 0
| 8.966062
| 11.374773
| 0
| 0
| 47.063446
| 17.63618
| 0
| 23.968546
| 73.840848
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 18.624888
| 34.897218
| 22.501676
| 0
| 12.15204
| 89.879496
| 0
| 1.565779
| 0
| 12.38411
| 0
| 4.945534
| 0.327491
| 17.241685
| 6.708652
| 9.468782
| 8.691301
| 0.37037
| 30
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 3
| 12
| 0
| 0
| 0
| 2
| 5.3269
| 131.945
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C
|
1,337
| 12.673255
| 12.673255
| 0.028228
| -0.995662
| 0.207801
| 584.674
| 544.354
| 584.295848
| 228
| 0
| 0.407622
| -0.444676
| 0.444676
| 0.407622
| 0.571429
| 0.928571
| 1.261905
| 16.551484
| 10.03536
| 2.24805
| -2.21189
| 2.07656
| -2.584907
| 5.891903
| -0.123897
| 2.960552
| 1.806804
| 1,072.077613
| 30.907202
| 24.269069
| 24.269069
| 20.027785
| 13.631788
| 13.631788
| 10.334033
| 10.334033
| 5.655328
| 5.655328
| 3.662126
| 3.662126
| -4.81
| 915,980,937.263825
| 33.396736
| 17.790687
| 13.505065
| 244.966659
| 20.107303
| 25.297446
| 0
| 0
| 11.814359
| 18.217595
| 20.440657
| 25.235194
| 0
| 0
| 88.358619
| 35.804358
| 0
| 0
| 33.446412
| 30.031954
| 0
| 32.336743
| 11.835812
| 65.834038
| 0
| 71.790574
| 0
| 0
| 32.336743
| 14.383612
| 0
| 0
| 42.115636
| 32.276564
| 11.835812
| 51.663495
| 60.663671
| 0
| 0
| 0
| 175.99
| 42.115636
| 23.972686
| 0
| 37.891219
| 0
| 11.126903
| 0
| 24.265468
| 64.093151
| 32.336743
| 9.473726
| 10.359273
| 0
| 62.092941
| 4.995197
| 10.205104
| -1.314052
| 15.169707
| -1.032879
| 7.524709
| 0
| 0.413793
| 42
| 6
| 13
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 6
| 13
| 12
| 0
| 0
| 0
| 2
| 3.0302
| 153.9642
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
|
CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
|
1,338
| 11.164259
| 11.164259
| 0.137593
| -0.177407
| 0.610213
| 161.16
| 154.104
| 161.047678
| 60
| 0
| 0.255444
| -0.507307
| 0.507307
| 0.255444
| 1.166667
| 2
| 2.75
| 16.255222
| 10.147495
| 1.992592
| -1.967387
| 2.194991
| -2.031291
| 5.862884
| 0.481362
| 2.071169
| 3.045081
| 473.157384
| 8.552042
| 6.242213
| 6.242213
| 5.787694
| 3.582431
| 3.582431
| 2.545169
| 2.545169
| 1.792163
| 1.792163
| 1.204616
| 1.204616
| -1.77
| 737.336179
| 6.91066
| 2.373364
| 0.870558
| 68.288471
| 10.090506
| 5.749512
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 18.199101
| 11.583068
| 5.386224
| 5.106527
| 10.772448
| 0
| 4.983979
| 0
| 0
| 0
| 40.816116
| 0
| 5.749512
| 5.559267
| 0
| 5.749512
| 0
| 10.090506
| 0
| 0
| 0
| 35.256849
| 0
| 10.772448
| 0
| 53.09
| 0
| 9.901065
| 0
| 11.308779
| 10.772448
| 0
| 6.196844
| 24.265468
| 0
| 4.983979
| 0
| 0
| 0
| 13.699074
| 10.438935
| -0.177407
| 0.137593
| 6.550231
| 1.518241
| 0
| 0
| 0
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 2
| 1.2337
| 46.2335
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=CNC2=O)C(=C1)O
|
1,339
| 13.467476
| 13.467476
| 0.111483
| -1.095208
| 0.588601
| 378.509
| 344.237
| 378.240624
| 152
| 0
| 0.302603
| -0.45667
| 0.45667
| 0.302603
| 1.259259
| 1.888889
| 2.444444
| 16.594673
| 9.423656
| 2.712009
| -2.666241
| 2.648131
| -2.752373
| 5.855802
| -0.306818
| 2.485874
| 2.197032
| 669.614288
| 20.413849
| 17.502492
| 17.502492
| 12.305949
| 10.024376
| 10.024376
| 10.225047
| 10.225047
| 7.563277
| 7.563277
| 6.90789
| 6.90789
| -1.2
| 453,438.412017
| 20.532105
| 6.148226
| 2.889139
| 162.040307
| 14.580253
| 11.384296
| 6.103966
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 6.578936
| 33.268053
| 43.437005
| 13.344559
| 17.622923
| 24.169328
| 11.75255
| 0
| 0
| 22.665793
| 90.635744
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 40.269112
| 19.0628
| 22.665793
| 67.22571
| 12.654956
| 0
| 0
| 0
| 72.83
| 40.712236
| 14.695602
| 0
| 23.536963
| 0
| 19.262465
| 6.923737
| 6.07602
| 13.847474
| 27.350147
| 9.473726
| 12.124103
| 0
| 25.361397
| 11.452796
| -2.506324
| -0.948392
| 0
| 2.939051
| 15.244036
| 0
| 0.818182
| 27
| 1
| 5
| 2
| 1
| 3
| 0
| 0
| 0
| 5
| 1
| 5
| 2
| 2
| 1
| 3
| 3
| 3.4342
| 101.9958
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(C2C(CCCC2(C3C1(OC(CC3=O)(C)C=C)C)C)(C)C)O
|
1,340
| 3.390868
| 3.390868
| 1.086529
| 1.086529
| 0.779645
| 212.296
| 196.168
| 212.131349
| 82
| 0
| 0.044629
| -0.368484
| 0.368484
| 0.044629
| 0.875
| 1.625
| 2.5
| 15.185555
| 10.079299
| 2.11627
| -2.299817
| 2.260766
| -2.431067
| 5.938172
| 0.59016
| 2.390503
| 2.077554
| 481.564253
| 10.794682
| 9.317093
| 9.317093
| 7.94949
| 5.884536
| 5.884536
| 4.235322
| 4.235322
| 3.224304
| 3.224304
| 2.389803
| 2.389803
| -1.54
| 9,581.134933
| 9.669383
| 4.142492
| 1.653369
| 95.876701
| 10.216698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 11.452591
| 37.252636
| 0
| 0
| 16.459835
| 0
| 5.316789
| 0
| 0
| 31.078935
| 42.464569
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 26.179026
| 0
| 0
| 0
| 42.464569
| 0
| 10.772448
| 0
| 15.27
| 0
| 0
| 0
| 0
| 0
| 26.179026
| 16.459835
| 0
| 0
| 52.681268
| 0
| 0
| 0
| 2.471065
| 6.090343
| 1.37463
| 0
| 15.180572
| 0
| 4.38339
| 0
| 0.285714
| 16
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 2
| 1
| 0
| 1
| 1
| 3
| 2.2494
| 69.0307
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
|
1,341
| 11.495462
| 11.495462
| 0.143085
| -0.563426
| 0.579425
| 226.188
| 216.108
| 226.058971
| 86
| 0
| 0.330036
| -0.393567
| 0.393567
| 0.330036
| 1.375
| 2.1875
| 2.8125
| 16.683532
| 10.223394
| 2.583354
| -2.168458
| 2.433788
| -2.33757
| 5.022539
| -0.085602
| 2.955078
| 1.941277
| 521.120897
| 11.284093
| 8.198629
| 8.198629
| 7.702709
| 4.937546
| 4.937546
| 3.830397
| 3.830397
| 2.828423
| 2.828423
| 1.997179
| 1.997179
| -1.44
| 9,745.84596
| 9.762478
| 3.274291
| 1.327339
| 89.238087
| 14.580253
| 18.311899
| 6.227901
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 0
| 12.263211
| 6.606882
| 14.580253
| 0
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 39.576387
| 9.473726
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 96.85
| 23.580878
| 9.589074
| 0
| 18.814815
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 14.580253
| 11.982734
| 0
| 24.525708
| 8.991008
| -0.989296
| 0
| 1.244463
| 0.055134
| -0.143085
| 0
| 0.555556
| 16
| 2
| 7
| 0
| 2
| 2
| 0
| 1
| 1
| 6
| 2
| 7
| 2
| 0
| 2
| 2
| 3
| -1.8063
| 50.9795
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C3C(O3)C(O2)CO
|
1,342
| 5.366667
| 5.366667
| 0.819444
| 0.819444
| 0.548972
| 114.192
| 100.08
| 114.115698
| 48
| 0
| 0.010459
| -0.329199
| 0.329199
| 0.010459
| 1.25
| 1.875
| 2.375
| 15.136886
| 10.393584
| 2.079811
| -2.105352
| 2.042742
| -2.255285
| 4.646678
| 0.348642
| 2.185861
| 2.058405
| 57.548875
| 5.819991
| 5.267205
| 5.267205
| 3.931852
| 3.356932
| 3.356932
| 2.337423
| 2.337423
| 1.644011
| 1.644011
| 1.188805
| 1.188805
| -0.08
| 107.107191
| 6.046263
| 3.048034
| 1.456225
| 50.657855
| 10.633577
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.931156
| 13.089513
| 0
| 0
| 0
| 0
| 4.89991
| 5.733667
| 12.841643
| 26.179026
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 31.078935
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 29.26
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 25.931156
| 0
| 0
| 4.89991
| 5.733667
| 0
| 0
| 2.416667
| 0
| 5.366667
| 0
| 0
| 2.75
| 4.466667
| 0
| 1
| 8
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 2
| 2
| 0
| 1
| 1
| 1
| 0.0409
| 34.7284
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(C1)CCN
|
1,343
| 12.887597
| 12.887597
| 0.075549
| -0.075549
| 0.62721
| 352.865
| 331.697
| 352.134241
| 128
| 0
| 0.271974
| -0.33768
| 0.33768
| 0.271974
| 1.16
| 1.84
| 2.56
| 35.495692
| 10.022487
| 2.198757
| -2.235454
| 2.321791
| -2.34681
| 6.332225
| 0.073473
| 2.653749
| 2.199745
| 922.668042
| 17.974327
| 14.661249
| 15.417178
| 12.024076
| 8.444095
| 8.82206
| 6.230412
| 6.637612
| 4.66081
| 4.990398
| 2.821606
| 3.046842
| -2.39
| 515,474.812954
| 17.433592
| 7.238804
| 3.376537
| 152.804085
| 4.89991
| 5.693928
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.983979
| 0
| 0
| 60.989247
| 30.863517
| 29.061822
| 5.693928
| 4.794537
| 28.280568
| 0
| 9.883888
| 0
| 26.310137
| 7.047672
| 65.313865
| 0
| 11.257379
| 0
| 0
| 0
| 11.60094
| 28.880581
| 0
| 0
| 30.756761
| 54.597304
| 5.022633
| 22.029828
| 0
| 33.2
| 0
| 4.794537
| 0
| 11.949021
| 10.716561
| 28.45065
| 0
| 4.89991
| 68.568713
| 6.923737
| 16.584918
| 0
| 6.391171
| 19.325155
| 2.589534
| 2.015955
| -0.075549
| 17.544318
| 0.896024
| 4.10254
| 1.821964
| 0.238095
| 25
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 5.4257
| 104.0355
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
|
1,344
| 5.336473
| 5.336473
| 0.967037
| 0.967037
| 0.759229
| 192.262
| 176.134
| 192.126263
| 76
| 0
| 0.141655
| -0.494586
| 0.494586
| 0.141655
| 1.214286
| 1.928571
| 2.642857
| 16.46648
| 10.21307
| 2.128734
| -2.299454
| 2.26856
| -2.431549
| 5.581416
| 0.412756
| 2.300563
| 2.201926
| 295.093935
| 9.803119
| 8.49329
| 8.49329
| 6.915015
| 5.002892
| 5.002892
| 3.408897
| 3.408897
| 2.542853
| 2.542853
| 1.796761
| 1.796761
| -1.22
| 2,595.035253
| 9.339487
| 4.330313
| 1.823361
| 84.673524
| 14.953561
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 12.132734
| 26.179026
| 12.797184
| 4.736863
| 5.687386
| 0
| 5.316789
| 0
| 0
| 38.188733
| 24.265468
| 0
| 5.749512
| 14.953561
| 5.687386
| 5.749512
| 0
| 33.288823
| 0
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 24.5
| 0
| 0
| 0
| 0
| 0
| 31.928537
| 5.687386
| 7.109798
| 12.132734
| 22.349432
| 4.736863
| 5.336473
| 0
| 2.356481
| 3.339468
| 1.205093
| 0.967037
| 8.186447
| 0
| 4.219091
| 1.723244
| 0.454545
| 14
| 1
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 1
| 1
| 2
| 1.1048
| 58.0767
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC=C1N2CCNCC2
|
1,345
| 10.889848
| 10.889848
| 0.003439
| -1.224118
| 0.508396
| 272.256
| 260.16
| 272.068473
| 102
| 0
| 0.338991
| -0.507939
| 0.507939
| 0.338991
| 0.9
| 1.6
| 2.3
| 16.367809
| 10.07423
| 2.086162
| -2.019135
| 2.248497
| -1.962809
| 5.915228
| 0.069343
| 2.406884
| 2.340972
| 688.658383
| 14.698306
| 10.315905
| 10.315905
| 9.469234
| 5.735303
| 5.735303
| 4.158191
| 4.158191
| 2.717474
| 2.717474
| 1.690037
| 1.690037
| -2.95
| 28,603.407631
| 13.480936
| 5.357135
| 2.892232
| 114.232178
| 20.42611
| 22.811987
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 18.218407
| 35.895287
| 5.563451
| 0
| 25.220647
| 18.121346
| 0
| 0
| 0
| 0
| 0
| 53.088557
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 26.395415
| 0
| 0
| 21.484892
| 36.398202
| 0
| 12.15204
| 0
| 97.99
| 5.969305
| 20.114119
| 0
| 22.811987
| 11.126903
| 0
| 42.474223
| 6.07602
| 0
| 0
| 5.106527
| 0
| 0
| 10.889848
| 37.227506
| 0.740902
| -1.524562
| 8.228372
| 3.104601
| 0
| 0
| 0
| 20
| 4
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 5
| 3
| 0
| 0
| 0
| 2
| 2.672
| 73.7657
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C=CC2=C(C=CC(=C2)O)O)C(=O)O)O
|
1,346
| 6.058542
| 6.058542
| 0.678862
| 0.678862
| 0.523423
| 331.806
| 317.694
| 331.087625
| 116
| 0
| 0.160512
| -0.338169
| 0.338169
| 0.160512
| 0.708333
| 1.458333
| 2.25
| 35.495692
| 10.047216
| 2.103574
| -2.110101
| 2.306968
| -1.986944
| 6.30416
| 1.060204
| 2.627586
| 1.84196
| 999.79655
| 16.35516
| 12.777945
| 13.533874
| 11.809663
| 7.645597
| 8.023561
| 5.44417
| 5.880606
| 3.821889
| 4.056986
| 2.708391
| 2.898679
| -2.91
| 546,096.526797
| 14.667728
| 6.29996
| 2.817252
| 144.488134
| 5.316789
| 5.693928
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 0
| 10.197364
| 72.264611
| 18.199101
| 27.04592
| 0
| 0
| 33.878637
| 0
| 10.197364
| 0
| 0
| 5.316789
| 83.885405
| 0
| 11.257379
| 5.316789
| 11.505249
| 0
| 11.60094
| 10.197364
| 0
| 0
| 0
| 78.862772
| 5.022633
| 22.029828
| 0
| 37.81
| 0
| 0
| 0
| 0
| 10.840496
| 27.717214
| 0
| 0
| 72.796405
| 21.580519
| 11.60094
| 0
| 6.058542
| 0
| 14.919681
| 2.812744
| 0.715322
| 25.771489
| 0
| 0
| 0
| 0
| 24
| 1
| 3
| 0
| 0
| 0
| 3
| 1
| 4
| 3
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 5.6938
| 99.7087
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 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
|
C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl
|
1,347
| 9.10311
| 9.10311
| 0.28285
| 0.28285
| 0.736705
| 206.27
| 196.19
| 206.051384
| 72
| 0
| 0.164602
| -0.507967
| 0.507967
| 0.164602
| 1.285714
| 2
| 2.571429
| 32.11693
| 10.191339
| 1.983302
| -2.036529
| 2.120282
| -1.977049
| 7.796432
| 0.474684
| 2.561957
| 2.190768
| 421.941971
| 9.966255
| 7.460063
| 8.35449
| 6.75402
| 4.235307
| 4.68252
| 3.02159
| 3.42159
| 1.982767
| 2.355129
| 1.242767
| 1.446811
| -1.42
| 2,418.487529
| 9.147412
| 3.754814
| 1.904447
| 87.44152
| 9.673627
| 5.749512
| 5.156436
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 12.628789
| 12.132734
| 17.696186
| 18.938444
| 0
| 5.106527
| 12.628789
| 0
| 9.551078
| 0
| 11.701193
| 0
| 42.222607
| 0
| 5.749512
| 0
| 0
| 5.749512
| 12.628789
| 14.657606
| 6.544756
| 0
| 5.563451
| 41.815592
| 0
| 0
| 0
| 38.05
| 0
| 0
| 0
| 5.749512
| 5.156436
| 12.108208
| 0
| 18.329578
| 22.896677
| 17.612768
| 5.106527
| 1.926083
| 4.202044
| 4.008116
| 9.795772
| 1.1075
| 0.28285
| 7.097229
| 3.581286
| 0.721343
| 0
| 0.1
| 14
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 1.9257
| 56.6878
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CN2C=CN=C2S)O
|
1,348
| 11.693908
| 11.693908
| 0.423381
| -4.826077
| 0.261138
| 340.181
| 327.077
| 340.030781
| 124
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.272727
| 1.909091
| 2.454545
| 31.204462
| 10.110575
| 2.503349
| -2.304968
| 2.371001
| -2.588564
| 7.458303
| -0.14993
| 2.627152
| 2.090419
| 526.51529
| 16.654336
| 10.856386
| 11.750813
| 10.098043
| 5.974766
| 7.505063
| 4.626472
| 5.865825
| 3.044288
| 3.529709
| 2.067656
| 2.408772
| -1.4
| 52,191.008036
| 16.961797
| 6.00625
| 3.495314
| 122.395024
| 24.736741
| 24.732721
| 6.227901
| 11.814359
| 0
| 13.853812
| 19.42961
| 14.259495
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 48.209148
| 25.668171
| 0
| 10.216698
| 0
| 30.960622
| 6.606882
| 0
| 0
| 0
| 5.316789
| 4.794537
| 0
| 7.822697
| 73.891944
| 23.414733
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 182.93
| 63.235675
| 29.161715
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 5.316789
| 4.523747
| 14.523686
| 19.818361
| 0
| 51.930934
| 21.404764
| 0
| -1.761829
| -1.130503
| -7.020555
| -0.776206
| -4.826077
| 0.666667
| 22
| 5
| 12
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 5
| 13
| 4
| 0
| 2
| 2
| 2
| -2.9891
| 63.6724
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
|
1,349
| 14.169942
| 14.169942
| 0.079969
| -0.583854
| 0.636634
| 422.254
| 405.118
| 421.043732
| 136
| 0
| 0.320141
| -0.506783
| 0.506783
| 0.320141
| 1.346154
| 2.115385
| 2.769231
| 79.918731
| 9.999228
| 2.431479
| -2.106979
| 2.464682
| -2.312331
| 9.102983
| 0.098499
| 3.34532
| 1.674369
| 857.504977
| 18.844571
| 13.922518
| 15.508515
| 12.401086
| 8.139508
| 8.932506
| 6.042765
| 6.958441
| 4.2321
| 4.701185
| 2.795694
| 3.030236
| -2.48
| 1,029,462.035866
| 18.315246
| 7.408448
| 3.849066
| 157.506994
| 10.423316
| 17.384595
| 5.783245
| 0
| 0
| 6.031115
| 10.111326
| 14.168931
| 0
| 0
| 6.923737
| 46.616234
| 34.613583
| 5.563451
| 19.086017
| 33.562166
| 0
| 10.300767
| 0
| 31.725127
| 5.316789
| 51.879155
| 0
| 5.749512
| 10.633577
| 15.002815
| 5.749512
| 15.929944
| 27.946706
| 0
| 5.817221
| 41.604727
| 34.935031
| 0
| 0
| 0
| 91.32
| 11.848335
| 19.086017
| 0
| 41.040228
| 12.238684
| 4.47272
| 12.132734
| 25.253315
| 0
| 31.5475
| 0
| 14.959918
| 3.256295
| 27.921919
| 15.597352
| 0.189288
| -1.162743
| 5.06239
| 2.252186
| 1.673395
| 0
| 0.277778
| 26
| 3
| 6
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 3
| 8
| 5
| 1
| 0
| 1
| 3
| 3.9591
| 97.9237
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)Br)O
|
1,350
| 12.824503
| 12.824503
| 0.176082
| -3.455995
| 0.90341
| 291.376
| 274.24
| 291.104148
| 106
| 0
| 0.243286
| -0.31163
| 0.31163
| 0.243286
| 1.35
| 2.2
| 3
| 32.233427
| 10.168248
| 2.289963
| -2.308074
| 2.25144
| -2.507187
| 7.889686
| 0.310196
| 2.463893
| 2.093471
| 724.781365
| 14.164926
| 11.281944
| 12.098441
| 9.587354
| 6.651413
| 8.091476
| 5.071184
| 6.977541
| 3.59006
| 5.51335
| 2.572098
| 4.316109
| -1.5
| 45,035.041863
| 13.481559
| 5.121607
| 2.301713
| 118.222067
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 8.417797
| 4.305216
| 0
| 12.132734
| 19.056471
| 48.842246
| 4.895483
| 8.417797
| 20.79574
| 0
| 14.605983
| 0
| 17.861062
| 19.634269
| 36.659155
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.383102
| 10.023291
| 0
| 6.923737
| 41.554639
| 0
| 10.772448
| 0
| 62.3
| 10.023291
| 8.417797
| 0
| 6.041841
| 24.529753
| 10.772448
| 0
| 34.898004
| 12.990104
| 10.300767
| 0
| 27.207903
| 0
| 4.409316
| 4.831036
| 0
| 0
| 7.247975
| 3.315947
| 3.693817
| -3.455995
| 0.357143
| 20
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 6
| 2
| 0
| 1
| 1
| 3
| 1.2172
| 77.9665
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
|
1,351
| 12.39482
| 12.39482
| 0.066004
| -0.360189
| 0.895262
| 308.341
| 292.213
| 308.127326
| 116
| 0
| 0.324359
| -0.331488
| 0.331488
| 0.324359
| 1.173913
| 2.086957
| 2.913043
| 16.162649
| 10.000318
| 2.40671
| -2.169709
| 2.438779
| -2.228006
| 6.045606
| 0.07762
| 3.123892
| 1.591103
| 775.417764
| 15.81119
| 12.451046
| 12.451046
| 11.237183
| 7.667703
| 7.667703
| 5.717484
| 5.717484
| 4.338113
| 4.338113
| 3.390908
| 3.390908
| -2.89
| 374,904.576472
| 13.750977
| 5.386841
| 2.319641
| 133.068738
| 10.216698
| 5.817863
| 0
| 0
| 5.90718
| 6.031115
| 10.111326
| 9.778516
| 0
| 0
| 12.132734
| 37.107112
| 29.555889
| 6.041841
| 9.589074
| 23.443543
| 0
| 9.883888
| 0
| 18.883484
| 17.178334
| 53.721949
| 0
| 0
| 10.633577
| 16.299786
| 0
| 0
| 28.366939
| 0
| 0
| 34.804924
| 42.595046
| 0
| 0
| 0
| 74.33
| 0
| 9.589074
| 0
| 17.980135
| 17.068701
| 24.949851
| 0
| 30.462312
| 17.032644
| 15.617556
| 0
| 0
| 0
| 30.548573
| 5.547807
| 2.328878
| 0.548546
| 10.506096
| 3.563997
| 0.789436
| 0
| 0.235294
| 23
| 2
| 6
| 0
| 2
| 2
| 1
| 1
| 2
| 3
| 2
| 6
| 2
| 0
| 1
| 1
| 4
| 3.0163
| 86.3319
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1CC2C3=C(C=CC=C3NC(=O)NC4=CC=CC=N4)C(=O)N2C1
|
1,352
| 5.738752
| 5.738752
| 0.00716
| -0.131224
| 0.467139
| 211.656
| 201.576
| 211.062473
| 74
| 0
| 0.223276
| -0.369752
| 0.369752
| 0.223276
| 1.214286
| 1.928571
| 2.5
| 35.495691
| 10.311431
| 1.929293
| -1.956223
| 2.169256
| -2.258193
| 6.303647
| 1.380988
| 2.011035
| 2.917986
| 381.072958
| 10.552042
| 7.313844
| 8.069772
| 6.575387
| 3.770802
| 4.148767
| 2.486542
| 2.922978
| 1.295499
| 1.530596
| 0.83521
| 1.019739
| -1.75
| 1,087.970162
| 10.331633
| 4.476036
| 3.321243
| 86.274871
| 17.201002
| 0
| 5.959555
| 5.959555
| 0
| 0
| 0
| 4.992405
| 4.992405
| 0
| 17.667307
| 18.199101
| 5.022633
| 5.687386
| 0
| 29.207435
| 0
| 0
| 27.185812
| 0
| 0
| 29.288102
| 0
| 0
| 17.201002
| 5.687386
| 0
| 11.60094
| 11.919109
| 0
| 0
| 0
| 34.250278
| 5.022633
| 0
| 0
| 102.78
| 0
| 0
| 0
| 11.919109
| 10.71002
| 0
| 0
| 24.265468
| 0
| 9.984809
| 28.801942
| 0
| 5.738752
| 7.481714
| 0.572917
| 16.24887
| -0.138385
| 6.87391
| 0
| 0
| 0
| 0
| 14
| 6
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 3
| 6
| 1
| 0
| 0
| 0
| 1
| 0.5596
| 58.5442
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 3
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N
|
1,353
| 5.92178
| 5.92178
| 0.815771
| 0.815771
| 0.736535
| 196.681
| 183.577
| 196.076726
| 70
| 0
| 0.04261
| -0.368943
| 0.368943
| 0.04261
| 1.230769
| 2
| 2.692308
| 35.495691
| 10.235198
| 2.09094
| -2.289658
| 2.188147
| -2.430125
| 6.303747
| 0.589077
| 2.192369
| 2.138623
| 282.008164
| 9.096012
| 7.463006
| 8.218935
| 6.360173
| 4.573519
| 4.951483
| 3.216919
| 3.653355
| 2.290344
| 2.525441
| 1.595856
| 1.780385
| -0.73
| 1,420.655007
| 8.850148
| 3.985475
| 2.140664
| 83.498303
| 10.216698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.667307
| 18.199101
| 36.889045
| 0
| 0
| 17.288326
| 0
| 5.316789
| 0
| 0
| 31.078935
| 29.288102
| 0
| 0
| 10.216698
| 5.687386
| 0
| 11.60094
| 26.179026
| 0
| 0
| 0
| 24.265468
| 5.022633
| 0
| 0
| 15.27
| 0
| 0
| 0
| 0
| 0
| 31.201659
| 5.687386
| 0
| 18.199101
| 16.283065
| 11.60094
| 0
| 5.92178
| 2.349583
| 4.140204
| 1.230556
| 0
| 8.038719
| 0
| 4.263602
| 0
| 0.4
| 13
| 1
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 1
| 0
| 1
| 1
| 2
| 1.7496
| 56.5347
| 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
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=CC(=CC=C2)Cl
|
1,354
| 12.628908
| 12.628908
| 0.04673
| -0.961305
| 0.245282
| 547.612
| 514.348
| 547.243084
| 210
| 0
| 0.407622
| -0.488891
| 0.488891
| 0.407622
| 0.725
| 1.35
| 2
| 16.547726
| 10.035556
| 2.229789
| -2.199461
| 2.149608
| -2.564334
| 5.954343
| -0.123732
| 2.968183
| 1.425079
| 1,270.175797
| 28.744065
| 22.308414
| 22.308414
| 19.295734
| 12.700484
| 12.700484
| 9.212808
| 9.212808
| 5.461777
| 5.461777
| 3.500411
| 3.500411
| -5.06
| 637,576,836.464983
| 29.495298
| 15.375565
| 10.364742
| 232.122717
| 14.790515
| 25.005117
| 0
| 0
| 11.814359
| 12.124355
| 20.440657
| 20.440657
| 0
| 0
| 80.577512
| 41.664732
| 5.563451
| 0
| 28.651875
| 23.938714
| 0
| 27.019954
| 5.917906
| 39.523901
| 0
| 101.619493
| 0
| 5.749512
| 31.756817
| 9.589074
| 5.749512
| 0
| 29.980555
| 22.745164
| 5.917906
| 41.753188
| 84.929139
| 0
| 0
| 0
| 146.89
| 29.980555
| 19.178149
| 0
| 18.08824
| 18.777215
| 11.126903
| 0
| 24.265468
| 74.511145
| 27.019954
| 9.473726
| 10.905064
| 0
| 49.477927
| 2.513304
| 10.8138
| -0.70168
| 23.307425
| -0.466687
| 4.150848
| 0
| 0.241379
| 40
| 5
| 11
| 0
| 0
| 0
| 3
| 0
| 3
| 6
| 5
| 11
| 10
| 0
| 0
| 0
| 3
| 3.5819
| 147.498
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
|
CC(C)CC(C(=O)NNC(=O)NNC(=O)C1=CC(=CC=C1)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
|
1,355
| 13.08319
| 13.08319
| 0.072874
| -3.834082
| 0.389312
| 481.618
| 450.37
| 481.203527
| 180
| 0
| 0.257602
| -0.389921
| 0.389921
| 0.257602
| 0.941176
| 1.647059
| 2.323529
| 32.233281
| 9.876066
| 2.233586
| -2.210162
| 2.281452
| -2.412053
| 7.88987
| -0.122932
| 2.854282
| 1.635588
| 1,168.919711
| 24.553831
| 19.386345
| 20.202842
| 16.258857
| 11.278587
| 12.76175
| 8.592472
| 10.306297
| 5.353696
| 6.692554
| 3.631152
| 4.648187
| -3.07
| 33,129,219.100879
| 25.551117
| 11.874373
| 7.214407
| 200.865975
| 10.423316
| 0
| 5.02596
| 5.90718
| 10.023291
| 0
| 4.794537
| 18.12387
| 0
| 0
| 74.511145
| 41.161816
| 19.286356
| 12.021872
| 18.318862
| 15.930471
| 0
| 15.022862
| 5.917906
| 37.316128
| 13.089513
| 84.5567
| 0
| 11.126903
| 10.038883
| 0
| 0
| 0
| 43.608962
| 14.817828
| 5.917906
| 31.749654
| 84.019208
| 0
| 11.126903
| 0
| 108.39
| 16.127258
| 18.318862
| 0
| 35.858465
| 6.420822
| 16.690354
| 12.263211
| 12.132734
| 54.597304
| 28.870336
| 0
| 26.858115
| 0
| 16.897188
| 12.931915
| 3.004799
| -0.307542
| 22.453084
| 0.94175
| 3.804774
| -3.834082
| 0.307692
| 34
| 3
| 7
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 3
| 8
| 11
| 0
| 0
| 0
| 3
| 3.3339
| 132.516
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)NCC(CNS(=O)(=O)C3=CC=CC=N3)O
|
1,356
| 13.681697
| 13.681697
| 0.0083
| -1.244131
| 0.137708
| 687.839
| 634.415
| 687.395562
| 272
| 0
| 0.243013
| -0.493586
| 0.493586
| 0.243013
| 1.020408
| 1.714286
| 2.326531
| 16.476911
| 9.957148
| 2.377561
| -2.326714
| 2.213912
| -2.590887
| 5.932286
| -0.13441
| 3.50551
| 1.797506
| 1,323.854498
| 36.249983
| 28.906137
| 28.906137
| 23.191687
| 17.115575
| 17.115575
| 13.430455
| 13.430455
| 9.197054
| 9.197054
| 6.111819
| 6.111819
| -4.24
| 27,485,824,668.59202
| 39.200869
| 18.502444
| 11.700534
| 287.154095
| 42.57788
| 23.875034
| 0
| 35.443078
| 0
| 0
| 33.667133
| 0
| 0
| 0
| 46.248505
| 61.760041
| 12.965578
| 31.215352
| 38.610613
| 35.443078
| 0
| 26.167064
| 23.303147
| 108.953871
| 19.696395
| 29.82892
| 0
| 5.749512
| 37.471352
| 0
| 5.749512
| 0
| 101.459081
| 35.188045
| 11.835812
| 71.78333
| 24.265468
| 0
| 0
| 0
| 235.28
| 78.177071
| 33.87375
| 0
| 37.829094
| 37.977555
| 5.563451
| 0
| 25.980209
| 30.880118
| 21.267154
| 16.204198
| 5.720381
| 0
| 78.544812
| 22.529674
| 11.674148
| -3.34836
| 2.584591
| 0.767558
| 8.027196
| 0
| 0.647059
| 49
| 9
| 15
| 0
| 3
| 3
| 1
| 0
| 1
| 9
| 7
| 15
| 13
| 0
| 1
| 1
| 4
| -0.771
| 180.4984
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 1
| 0
| 1
| 4
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 12
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2CC3=CC=C(C=C3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O
|
1,357
| 12.606527
| 12.606527
| 0.085648
| -4.346366
| 0.710201
| 212.174
| 205.118
| 212.056133
| 78
| 0
| 0.417922
| -0.305713
| 0.417922
| 0.305713
| 1.133333
| 1.866667
| 2.466667
| 19.413177
| 10.147068
| 2.329193
| -2.119422
| 2.328289
| -2.092027
| 5.421368
| -0.13703
| 2.689359
| 2.575906
| 445.941102
| 10.888905
| 7.569772
| 7.569772
| 7.088335
| 4.234033
| 4.234033
| 2.984862
| 2.984862
| 1.992024
| 1.992024
| 1.340121
| 1.340121
| -1.78
| 3,574.158453
| 9.762806
| 3.41638
| 1.856554
| 83.988826
| 4.5671
| 0
| 0
| 0
| 0
| 6.176299
| 0
| 4.983979
| 13.171245
| 0
| 12.132734
| 12.132734
| 12.393687
| 17.578158
| 13.171245
| 0
| 0
| 9.551078
| 0
| 6.176299
| 0
| 48.549927
| 0
| 5.687386
| 0
| 13.171245
| 0
| 0
| 9.551078
| 6.176299
| 0
| 5.563451
| 42.986475
| 0
| 5.687386
| 0
| 17.82
| 11.73975
| 13.171245
| 0
| 5.687386
| 0
| 6.066367
| 35.420841
| 6.066367
| 0
| 4.983979
| 0
| 39.155715
| 0
| 3.717341
| 0
| -0.578241
| 0
| 5.382601
| -0.094083
| 0
| 0
| 0.1
| 15
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 5
| 1
| 0
| 0
| 0
| 2
| 2.8911
| 48.566
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2
|
1,358
| 6.114086
| 6.114086
| 0.592091
| 0.592091
| 0.651856
| 308.809
| 287.641
| 308.129156
| 114
| 0
| 0.13765
| -0.496708
| 0.496708
| 0.13765
| 1.190476
| 2.047619
| 2.761905
| 35.495692
| 10.174429
| 2.026872
| -2.089117
| 2.282583
| -1.989279
| 6.317131
| 0.303316
| 3.00517
| 1.569774
| 529.078176
| 14.916003
| 12.295631
| 13.051559
| 10.292025
| 7.214544
| 7.592509
| 4.859538
| 5.266738
| 3.266454
| 3.561824
| 2.076714
| 2.3018
| -1.68
| 88,153.657723
| 15.704013
| 8.572231
| 5.307712
| 130.212229
| 14.040826
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 24.442583
| 24.974377
| 25.004811
| 25.066633
| 9.473726
| 11.60094
| 0
| 9.551078
| 0
| 32.228043
| 13.71668
| 41.942742
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 11.60094
| 23.267758
| 6.544756
| 0
| 25.683286
| 36.920108
| 5.022633
| 0
| 0
| 36.28
| 0
| 0
| 0
| 0
| 11.629515
| 30.885423
| 12.841643
| 13.176165
| 30.853741
| 9.551078
| 21.074666
| 12.894949
| 6.114086
| 4.026177
| 0.592091
| 0
| 1.460865
| 5.466814
| 10.210619
| 1.724493
| 1.621018
| 0.4375
| 21
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 5
| 9
| 0
| 0
| 0
| 2
| 4.1845
| 84.194
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
COC1=CC(=C(C=C1)OCCCCCCN2C=CN=C2)Cl
|
1,359
| 12.735718
| 12.735718
| 0.004601
| -3.902658
| 0.260436
| 540.642
| 508.386
| 540.204256
| 202
| 0
| 0.25154
| -0.457383
| 0.457383
| 0.25154
| 0.921053
| 1.552632
| 2.184211
| 32.233272
| 10.022951
| 2.234178
| -2.21116
| 2.220752
| -2.495207
| 7.891096
| -0.123337
| 2.910531
| 1.49658
| 1,286.162712
| 27.545395
| 21.202842
| 22.019338
| 18.135867
| 12.130893
| 13.614057
| 9.028878
| 10.795831
| 5.405268
| 6.844742
| 3.462248
| 4.535105
| -3.8
| 201,103,599.596443
| 28.766375
| 13.659739
| 8.943791
| 222.055846
| 20.476968
| 17.540864
| 0
| 15.930471
| 5.90718
| 0
| 14.573053
| 13.139892
| 0
| 0
| 32.046576
| 60.869664
| 31.046651
| 10.99945
| 27.850262
| 21.837651
| 0
| 20.339651
| 5.917906
| 37.309587
| 13.089513
| 84.687176
| 0
| 11.499024
| 20.092535
| 0
| 11.499024
| 0
| 55.557982
| 14.817828
| 5.917906
| 30.626285
| 84.019208
| 0
| 0
| 0
| 146.72
| 33.983458
| 23.113399
| 0
| 23.902902
| 23.483297
| 0
| 36.659155
| 24.265468
| 32.046576
| 20.339651
| 4.736863
| 33.259118
| 0
| 29.097766
| 15.571639
| 0.37098
| 0.326163
| 17.214325
| 2.160193
| 3.319141
| -3.902658
| 0.296296
| 38
| 4
| 10
| 0
| 0
| 0
| 2
| 1
| 3
| 7
| 4
| 11
| 13
| 0
| 0
| 0
| 3
| 2.474
| 142.1092
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)NCC(CNS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)O)NC(=O)C3=CC=NC=C3
|
1,360
| 13.398537
| 13.398537
| 0.047868
| -0.946312
| 0.321797
| 594.709
| 552.373
| 594.30535
| 232
| 0
| 0.407621
| -0.444676
| 0.444676
| 0.407621
| 0.767442
| 1.232558
| 1.72093
| 16.551455
| 10.024125
| 2.38648
| -2.251605
| 2.145719
| -2.525529
| 5.981235
| -0.133622
| 3.337023
| 1.56544
| 1,236.792027
| 31.354796
| 25.207846
| 25.207846
| 20.510948
| 14.577002
| 14.577002
| 11.522655
| 11.522655
| 6.804952
| 6.804952
| 4.681671
| 4.681671
| -4.41
| 2,166,809,291.13819
| 33.096443
| 16.285601
| 11.067589
| 252.22563
| 30.324001
| 31.339286
| 5.783245
| 11.814359
| 0
| 12.18648
| 14.383612
| 9.589074
| 0
| 0
| 88.358619
| 35.804358
| 6.544756
| 6.544756
| 33.446412
| 29.784085
| 0
| 20.850276
| 11.835812
| 71.875878
| 13.089513
| 71.790574
| 0
| 0
| 15.950366
| 9.589074
| 0
| 0
| 65.89903
| 37.071101
| 11.835812
| 51.663495
| 60.663671
| 0
| 0
| 0
| 143.14
| 42.126362
| 23.972686
| 0
| 43.922334
| 12.841643
| 11.126903
| 4.89991
| 0
| 88.358619
| 15.950366
| 9.473726
| 10.557774
| 0
| 65.706314
| 7.930697
| 1.612376
| -1.183801
| 15.538879
| -0.824762
| 7.495857
| 0
| 0.46875
| 43
| 3
| 11
| 0
| 1
| 1
| 2
| 0
| 2
| 7
| 3
| 11
| 13
| 0
| 1
| 1
| 3
| 3.5647
| 159.5291
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
|
1,361
| 12.024647
| 12.024647
| 0.03113
| -4.55902
| 0.071929
| 537.675
| 485.259
| 537.343054
| 214
| 0
| 0.305416
| -0.756117
| 0.756117
| 0.305416
| 0.805556
| 1.305556
| 1.777778
| 31.204695
| 10.044536
| 2.200881
| -2.27819
| 2.378802
| -2.373938
| 7.454022
| -0.87
| 2.771288
| 3.949922
| 623.555661
| 27.2884
| 23.465686
| 24.360113
| 16.949308
| 13.683546
| 15.14414
| 10.497229
| 11.908054
| 5.677348
| 6.641449
| 3.534206
| 4.262839
| -0.99
| 22,877,274.044465
| 35.01
| 20.998696
| 24.693276
| 218.953679
| 27.897663
| 19.75852
| 6.103966
| 0
| 7.822697
| 11.938611
| 14.154123
| 0
| 0
| 0
| 83.973597
| 6.420822
| 13.344559
| 27.749898
| 42.051785
| 19.761308
| 0
| 0
| 0
| 109.842944
| 47.508418
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.034026
| 32.675343
| 0
| 103.738977
| 0
| 0
| 0
| 0
| 111.19
| 32.472156
| 19.047534
| 0
| 19.634586
| 11.027787
| 19.262465
| 71.131953
| 0
| 21.143016
| 6.923737
| 18.52122
| 32.299865
| 0
| 35.262873
| 0
| 0
| -1.025416
| 0
| 15.147667
| 3.128818
| 1.158414
| 0.923077
| 36
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 10
| 24
| 0
| 0
| 0
| 0
| 5.1504
| 139.2349
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
|
1,362
| 12.036993
| 12.036993
| 0.03137
| -4.30902
| 0.071277
| 538.683
| 485.259
| 538.350331
| 214
| 0
| 0.472027
| -0.461628
| 0.472027
| 0.461628
| 0.805556
| 1.305556
| 1.777778
| 31.204695
| 10.044536
| 2.259976
| -2.240222
| 2.427697
| -2.370401
| 7.469339
| -0.869966
| 2.771288
| 3.949922
| 623.555661
| 27.2884
| 23.504651
| 24.399078
| 16.949308
| 13.700972
| 15.196417
| 10.518571
| 11.97208
| 5.687409
| 6.671632
| 3.540667
| 4.282223
| -0.99
| 22,877,274.044465
| 35.01
| 20.998696
| 24.693276
| 218.953679
| 18.850168
| 19.75852
| 6.103966
| 0
| 0
| 19.761308
| 18.636569
| 4.565048
| 0
| 0
| 83.973597
| 6.420822
| 13.344559
| 27.749898
| 42.051785
| 19.761308
| 0
| 0
| 0
| 109.842944
| 47.508418
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 74.927438
| 32.675343
| 0
| 103.738977
| 0
| 0
| 0
| 0
| 108.36
| 26.502851
| 19.047534
| 0
| 25.603891
| 11.027787
| 19.262465
| 71.131953
| 0
| 21.143016
| 6.923737
| 18.52122
| 32.709162
| 0
| 33.18295
| 0
| 0
| -0.989382
| 0
| 15.260742
| 3.339111
| 1.469639
| 0.923077
| 36
| 1
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 10
| 24
| 0
| 0
| 0
| 0
| 5.7824
| 141.4537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
|
1,363
| 12.671153
| 12.671153
| 0.074421
| -4.302895
| 0.524534
| 376.394
| 360.266
| 376.084141
| 136
| 0
| 0.33227
| -0.32124
| 0.33227
| 0.32124
| 1.153846
| 1.769231
| 2.307692
| 32.239784
| 10.190109
| 2.189848
| -2.060151
| 2.223806
| -2.387577
| 7.854218
| 0.482952
| 2.936368
| 2.297513
| 1,247.007713
| 19.22325
| 14.078274
| 14.894771
| 12.162921
| 7.515653
| 8.955716
| 5.712109
| 7.133646
| 4.082038
| 4.949922
| 2.767768
| 3.247789
| -2.98
| 598,596.32768
| 17.830575
| 6.074752
| 2.684569
| 147.754968
| 4.5671
| 5.824404
| 11.163878
| 0
| 15.677394
| 5.689743
| 18.481486
| 9.778516
| 8.417797
| 6.578936
| 6.07602
| 24.265468
| 26.203552
| 4.895483
| 12.970547
| 21.282005
| 0
| 18.685277
| 14.095344
| 11.44024
| 0
| 57.758509
| 0
| 11.387856
| 11.24901
| 0
| 0
| 0
| 31.655824
| 30.758227
| 0
| 0
| 51.404982
| 0
| 22.551734
| 0
| 116.19
| 21.367137
| 18.006871
| 0
| 22.604118
| 11.387856
| 4.5671
| 41.95626
| 11.614772
| 0
| 11.562914
| 4.55275
| 35.255233
| 0
| 29.133442
| 0
| -0.009007
| 0.379945
| 5.396299
| 1.4583
| 3.625787
| -1.156666
| 0.1875
| 26
| 1
| 9
| 0
| 0
| 0
| 1
| 2
| 3
| 8
| 1
| 10
| 4
| 0
| 0
| 0
| 3
| 0.5334
| 95.6626
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C
|
1,364
| 10.551111
| 10.551111
| 0.641204
| -0.904514
| 0.568482
| 143.186
| 130.082
| 143.094629
| 58
| 0
| 0.32317
| -0.479875
| 0.479875
| 0.32317
| 1.3
| 1.8
| 2.1
| 16.369238
| 9.827189
| 2.342353
| -2.278498
| 2.250594
| -2.486734
| 5.779667
| -0.1441
| 1.89074
| 2.563226
| 138.541533
| 7.612884
| 5.968346
| 5.968346
| 4.650482
| 3.673513
| 3.673513
| 3.021952
| 3.021952
| 2.171709
| 2.171709
| 1.396543
| 1.396543
| -0.57
| 173.948064
| 7.536045
| 2.580199
| 1.290265
| 60.218719
| 10.840195
| 5.538925
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 19.262465
| 12.841643
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 37.643033
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.614758
| 4.794537
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 63.32
| 11.508231
| 4.794537
| 0
| 0
| 12.841643
| 19.262465
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 10.551111
| 8.6725
| 4.697801
| -0.840556
| 0
| 4.33581
| 0
| 0
| 0.857143
| 10
| 3
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 1
| 0
| 1
| 1
| 0.7326
| 37.6392
| 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
|
C1CCC(CC1)(C(=O)O)N
|
1,365
| 5.419259
| 5.419259
| 0.824074
| 0.824074
| 0.521411
| 134.142
| 128.094
| 134.059246
| 50
| 0
| 0.114932
| -0.321191
| 0.321191
| 0.114932
| 1.3
| 2.1
| 2.9
| 15.556613
| 10.308344
| 1.961537
| -1.870549
| 2.051933
| -2.08648
| 5.731951
| 0.786654
| 2.340585
| 2.931346
| 351.275303
| 6.974691
| 5.228392
| 5.228392
| 4.87701
| 2.932763
| 2.932763
| 2.022727
| 2.022727
| 1.37737
| 1.37737
| 0.886996
| 0.886996
| -1.58
| 367.471828
| 5.22418
| 1.698122
| 0.555846
| 57.218429
| 5.84267
| 11.033401
| 0
| 0
| 0
| 0
| 0
| 0
| 4.790806
| 5.098682
| 12.132734
| 17.346119
| 0
| 0
| 0
| 11.033401
| 0
| 15.102873
| 0
| 0
| 5.84267
| 24.265468
| 0
| 0
| 5.84267
| 0
| 0
| 0
| 15.102873
| 0
| 0
| 0
| 24.265468
| 0
| 11.033401
| 0
| 56.73
| 0
| 0
| 0
| 0
| 0
| 11.033401
| 4.790806
| 0
| 24.265468
| 10.312067
| 5.84267
| 0
| 0
| 1.259259
| 7.446389
| 1.673611
| 5.419259
| 7.534815
| 0
| 0
| 0
| 0
| 10
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 0.1451
| 37.6784
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)N=NN2N
|
1,366
| 10.726334
| 10.726334
| 0.039352
| -1.332037
| 0.566394
| 187.195
| 174.091
| 187.084458
| 74
| 0
| 0.323198
| -0.481025
| 0.481025
| 0.323198
| 1.384615
| 2
| 2.461538
| 16.372672
| 9.762144
| 2.410313
| -2.318536
| 2.304513
| -2.517678
| 5.801682
| -0.148965
| 2.038045
| 2.706114
| 240.298526
| 10.060478
| 7.194051
| 7.194051
| 5.955013
| 4.206416
| 4.206416
| 3.592806
| 3.592806
| 2.561295
| 2.561295
| 1.712754
| 1.712754
| -1.1
| 635.870142
| 9.984034
| 3.334194
| 1.976578
| 75.539417
| 15.946722
| 5.538925
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 6.420822
| 19.262465
| 0
| 5.917906
| 19.802129
| 11.938611
| 0
| 0
| 11.651574
| 31.222212
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 27.690591
| 9.589074
| 5.917906
| 25.683286
| 0
| 0
| 0
| 0
| 100.62
| 23.395442
| 9.589074
| 0
| 6.420822
| 19.262465
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 21.342576
| 17.482887
| 4.235139
| -2.649005
| 0
| 1.505069
| 0
| 0
| 0.75
| 13
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 1
| 0
| 1
| 1
| 0.0433
| 44.148
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CC(C1)(C(=O)O)N)C(=O)O
|
1,367
| 11.579295
| 11.579295
| 0.098119
| -4.284201
| 0.721291
| 299.351
| 286.247
| 299.061614
| 106
| 0
| 0.294714
| -0.354983
| 0.354983
| 0.294714
| 0.809524
| 1.47619
| 2.142857
| 32.239784
| 10.088474
| 2.158398
| -2.118559
| 2.31311
| -2.008719
| 7.856765
| 0.483963
| 2.469382
| 2.236542
| 884.548969
| 14.872033
| 11.022811
| 11.839308
| 10.054661
| 6.368749
| 7.808812
| 4.625926
| 6.015885
| 3.197173
| 4.093193
| 2.302678
| 3.038976
| -2.37
| 68,767.346298
| 13.605642
| 5.196882
| 2.742345
| 122.34866
| 5.316789
| 4.895483
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 42.464569
| 29.651692
| 16.760997
| 0
| 12.970547
| 32.265348
| 0
| 0
| 0
| 4.895483
| 5.316789
| 66.730038
| 0
| 0
| 5.316789
| 11.374773
| 0
| 0
| 12.970547
| 10.118127
| 0
| 0
| 71.625521
| 0
| 10.772448
| 0
| 66.4
| 10.118127
| 12.970547
| 0
| 4.895483
| 11.07361
| 11.07361
| 6.066367
| 24.265468
| 36.398202
| 5.316789
| 0
| 32.580571
| 0
| -0.098119
| 4.403666
| 1.474135
| 0
| 19.673948
| 0
| 0
| -4.284201
| 0
| 21
| 2
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 2
| 5
| 3
| 0
| 0
| 0
| 3
| 3.8301
| 83.4873
| 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
| 2
| 0
| 0
| 0
| 0
| 3
| 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=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
|
1,368
| 12.229136
| 12.229136
| 0.1
| 0.1
| 0.74473
| 233.267
| 218.147
| 233.105193
| 90
| 0
| 0.253492
| -0.453595
| 0.453595
| 0.253492
| 1.058824
| 1.823529
| 2.647059
| 16.696715
| 10.089814
| 2.207791
| -2.262712
| 2.324812
| -2.350334
| 5.945871
| 0.072368
| 2.857738
| 1.807774
| 438.290757
| 11.664926
| 9.64665
| 9.64665
| 8.343337
| 6.033819
| 6.033819
| 4.420901
| 4.420901
| 3.262796
| 3.262796
| 2.309142
| 2.309142
| -1.71
| 17,466.494284
| 10.444363
| 4.277866
| 1.947639
| 100.122782
| 14.373636
| 0
| 11.499024
| 6.792942
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 37.461566
| 18.652964
| 0
| 14.268263
| 5.90718
| 0
| 4.89991
| 0
| 19.262465
| 19.882455
| 23.762553
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 30.689545
| 0
| 0
| 29.620454
| 18.199101
| 0
| 0
| 0
| 38.77
| 0
| 4.794537
| 0
| 12.700122
| 11.312963
| 31.680668
| 6.420822
| 12.132734
| 10.966277
| 0
| 9.473726
| 10.515168
| 0
| 14.14683
| 0
| 0.69088
| 1.496346
| 5.392101
| 3.441967
| 1.983375
| 0
| 0.461538
| 17
| 0
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 4
| 1
| 0
| 1
| 1
| 3
| 2.0414
| 62.3195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3
|
1,369
| 13.207818
| 13.207818
| 0.052732
| -4.127976
| 0.532004
| 419.459
| 398.291
| 419.115106
| 154
| 0
| 0.261891
| -0.496767
| 0.496767
| 0.261891
| 1.172414
| 1.827586
| 2.413793
| 32.233428
| 10.102011
| 2.429148
| -2.387135
| 2.264922
| -2.588991
| 7.887903
| -0.146498
| 2.74585
| 1.933768
| 978.763884
| 21.018297
| 15.685954
| 16.50245
| 13.86174
| 8.780829
| 10.220893
| 6.482361
| 8.372915
| 4.673524
| 6.528819
| 3.10858
| 4.656085
| -2.95
| 3,090,948.867634
| 20.775786
| 8.59828
| 4.391723
| 168.052428
| 9.636773
| 11.791353
| 0
| 15.930471
| 5.90718
| 0
| 14.796327
| 13.897894
| 4.305216
| 0
| 30.331835
| 29.82892
| 6.544756
| 25.094794
| 27.950987
| 21.837651
| 0
| 14.685222
| 0
| 23.902902
| 13.778489
| 60.160755
| 0
| 5.749512
| 10.21696
| 0
| 5.749512
| 0
| 54.464865
| 26.157122
| 0
| 11.984273
| 59.492787
| 0
| 0
| 0
| 116.25
| 21.972312
| 18.006871
| 0
| 30.436932
| 5.749512
| 9.868667
| 41.755272
| 0
| 30.331835
| 0
| 9.944116
| 32.380066
| 0
| 25.96247
| 9.034307
| 2.282356
| -0.868927
| 13.463313
| -0.380346
| -0.123069
| -2.666837
| 0.263158
| 29
| 2
| 9
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 2
| 10
| 6
| 0
| 1
| 1
| 3
| 0.9499
| 102.212
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
COC1=CC=C(C=C1)S(=O)(=O)N2CN(C(=O)CC2C(=O)NO)CC3=CC=CC=C3
|
1,370
| 11.246153
| 11.246153
| 0.011201
| -0.824369
| 0.782693
| 309.365
| 290.213
| 309.136493
| 118
| 0
| 0.307408
| -0.496743
| 0.496743
| 0.307408
| 1.173913
| 1.913043
| 2.565217
| 16.465363
| 10.08133
| 2.167966
| -2.088738
| 2.301299
| -2.045229
| 5.897955
| -0.135723
| 2.802908
| 2.165023
| 849.927271
| 16.396977
| 13.243939
| 13.243939
| 11.096555
| 7.512922
| 7.512922
| 5.589302
| 5.589302
| 4.172762
| 4.172762
| 3.001807
| 3.001807
| -2.75
| 213,604.033483
| 15.157461
| 6.164488
| 2.925381
| 134.483305
| 14.41049
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 36.249741
| 23.141609
| 13.530619
| 14.637928
| 16.87223
| 0
| 4.5671
| 0
| 19.889315
| 7.109798
| 65.351768
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 22.75273
| 17.760115
| 6.923737
| 16.820831
| 48.530937
| 0
| 10.902925
| 0
| 51.46
| 5.969305
| 9.901065
| 0
| 6.420822
| 0
| 34.454573
| 5.563451
| 7.109798
| 43.32194
| 16.699834
| 4.736863
| 7.462016
| 0
| 11.246153
| 10.18042
| 4.051327
| -0.087333
| 15.988729
| 0.011201
| 2.697233
| 1.616921
| 0.210526
| 23
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 4
| 5
| 0
| 0
| 0
| 3
| 3.63372
| 90.1108
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O
|
1,371
| 9.965809
| 9.965809
| 0.378052
| -1.168722
| 0.527566
| 266.257
| 252.145
| 266.101505
| 102
| 0
| 0.165358
| -0.396821
| 0.396821
| 0.165358
| 1.315789
| 2.105263
| 2.789474
| 16.562519
| 10.128121
| 2.434053
| -2.158969
| 2.313344
| -2.326262
| 5.832443
| -0.051062
| 2.943194
| 2.035435
| 601.392752
| 13.56855
| 9.917439
| 9.917439
| 9.130229
| 5.826578
| 5.826578
| 4.453089
| 4.453089
| 3.283274
| 3.283274
| 2.249247
| 2.249247
| -1.74
| 35,227.092268
| 12.301818
| 4.422634
| 1.766797
| 107.626512
| 25.790113
| 23.8286
| 11.875078
| 0
| 0
| 0
| 4.5671
| 9.967957
| 0
| 0
| 0
| 6.066367
| 6.196844
| 18.621588
| 20.056445
| 16.851264
| 0
| 14.535057
| 0
| 24.5398
| 12.340549
| 18.590531
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 54.77342
| 4.736863
| 0
| 6.227901
| 18.590531
| 0
| 11.163878
| 0
| 126.65
| 24.5398
| 10.213055
| 0
| 6.606882
| 16.851264
| 0
| 17.091263
| 6.066367
| 0
| 9.967957
| 15.577058
| 6.914899
| 0
| 8.255488
| 28.775614
| 7.19693
| 0
| 1.622006
| -1.053552
| -0.378052
| 0
| 0.454545
| 19
| 5
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 4
| 8
| 2
| 0
| 1
| 1
| 3
| -1.375
| 64.9498
| 0
| 3
| 3
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=C2C(=C1N)N=CN2C3C(C(C(O3)CO)O)O
|
1,372
| 9.17537
| 9.17537
| 0.19787
| -1.158889
| 0.284553
| 163.173
| 150.069
| 163.084458
| 66
| 0
| 0.10855
| -0.394649
| 0.394649
| 0.10855
| 1.181818
| 1.818182
| 2.363636
| 16.36471
| 9.96724
| 2.349276
| -2.344919
| 2.089608
| -2.603287
| 4.909518
| -0.100512
| 2.010568
| 2.516424
| 129.750691
| 8.430721
| 6.012469
| 6.012469
| 5.163902
| 3.54955
| 3.54955
| 2.745848
| 2.745848
| 1.942262
| 1.942262
| 1.151781
| 1.151781
| -0.2
| 299.574652
| 8.892593
| 3.464719
| 1.68694
| 64.284928
| 25.742898
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 24.856656
| 20.42611
| 0
| 0
| 5.316789
| 0
| 24.35374
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 57.931488
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 92.95
| 24.35374
| 5.106527
| 0
| 13.151638
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 15.319582
| 0
| 0
| 0
| 38.618194
| 0
| 0
| -0.533889
| -3.20375
| -0.047222
| 0
| 1
| 11
| 5
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 5
| 5
| 1
| 0
| 1
| 1
| 1
| -2.9668
| 36.8969
| 0
| 4
| 4
| 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
| 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
|
C1C(C(C(C(N1)CO)O)O)O
|
1,373
| 13.260975
| 13.260975
| 0.210964
| -0.807997
| 0.308932
| 419.526
| 386.262
| 419.253255
| 166
| 0
| 0.407282
| -0.449844
| 0.449844
| 0.407282
| 1.233333
| 2
| 2.7
| 16.546823
| 10.042425
| 2.373814
| -2.28346
| 2.194129
| -2.553312
| 5.914619
| -0.139857
| 3.232235
| 2.022865
| 685.234112
| 21.769374
| 17.56297
| 17.56297
| 14.562081
| 10.568873
| 10.568873
| 7.208584
| 7.208584
| 4.954278
| 4.954278
| 3.45878
| 3.45878
| -2.65
| 5,624,141.195589
| 23.62721
| 12.815269
| 7.308383
| 177.217262
| 20.687229
| 12.083682
| 0
| 5.90718
| 5.90718
| 6.09324
| 15.014866
| 10.220329
| 0
| 0
| 30.331835
| 44.715232
| 19.510334
| 6.606882
| 19.120475
| 17.9076
| 0
| 21.068281
| 5.733667
| 51.111527
| 26.241151
| 35.895287
| 0
| 0
| 21.902039
| 4.794537
| 0
| 0
| 61.132342
| 20.746759
| 0
| 38.170475
| 30.331835
| 0
| 0
| 0
| 125.79
| 18.176922
| 14.383612
| 0
| 18.421241
| 32.475912
| 24.825916
| 0
| 11.823647
| 30.331835
| 16.168371
| 10.47053
| 4.96351
| 0
| 39.411358
| 2.65737
| 11.945759
| -0.531591
| 8.061628
| 2.71521
| 3.610088
| 0
| 0.571429
| 30
| 5
| 9
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 4
| 9
| 11
| 0
| 1
| 1
| 2
| 0.6945
| 113.2605
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCOC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NNCCCCN
|
1,374
| 12.109814
| 12.109814
| 0.192804
| -0.559546
| 0.046101
| 602.985
| 532.425
| 602.527411
| 250
| 0
| 0.305736
| -0.457435
| 0.457435
| 0.305736
| 0.55814
| 0.976744
| 1.465116
| 16.572492
| 10.045072
| 2.129559
| -2.153559
| 2.12913
| -2.268998
| 5.690545
| -0.154394
| 3.01279
| 3.560355
| 678.724493
| 31.317651
| 28.459994
| 28.459994
| 21.239912
| 18.221112
| 18.221112
| 11.946287
| 11.946287
| 7.656919
| 7.656919
| 4.907452
| 4.907452
| -1.65
| 1,752,219,816.054129
| 41.35
| 36.541131
| 34.707493
| 267.031486
| 14.580253
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 158.76796
| 51.366573
| 13.027704
| 13.213764
| 19.37479
| 5.969305
| 0
| 0
| 0
| 174.05116
| 19.820646
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 37.000445
| 14.268263
| 0
| 167.947193
| 48.608161
| 0
| 0
| 0
| 55.76
| 6.103966
| 9.901065
| 0
| 19.183069
| 13.027704
| 38.52493
| 109.153968
| 0
| 0
| 62.455635
| 9.473726
| 11.0642
| 0
| 12.109814
| 9.538859
| 0
| -0.254602
| 0
| 45.780329
| 5.2614
| 0
| 0.769231
| 43
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 4
| 33
| 0
| 0
| 0
| 0
| 11.5341
| 186.5008
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 17
| 0
|
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,375
| 11.840226
| 11.840226
| 0.094793
| -4.317296
| 0.091752
| 495.682
| 441.25
| 495.368875
| 200
| 0
| 0.267672
| -0.756118
| 0.756118
| 0.267672
| 0.727273
| 1.212121
| 1.666667
| 31.204695
| 10.045074
| 2.164334
| -2.27758
| 2.378003
| -2.373395
| 7.454014
| -0.87
| 2.740321
| 3.532677
| 472.303715
| 24.840806
| 22.356296
| 23.250723
| 15.699619
| 13.21042
| 14.671013
| 10.118954
| 11.529779
| 5.709356
| 6.673457
| 3.43582
| 4.164454
| -0.01
| 7,119,370.370078
| 32.99
| 21.287213
| 24.903755
| 204.265692
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 0
| 4.565048
| 0
| 0
| 0
| 90.394418
| 6.420822
| 13.71668
| 34.35678
| 32.462711
| 7.822697
| 0
| 0
| 0
| 102.919206
| 61.225098
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 71.812095
| 23.086269
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 77.05
| 13.926664
| 9.45846
| 0
| 13.213764
| 24.241551
| 6.420822
| 90.580479
| 0
| 21.143016
| 6.923737
| 18.52122
| 33.207464
| 0
| 11.840226
| 0
| 0
| 0
| 0
| 18.16407
| 3.813537
| 3.113591
| 1
| 33
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 8
| 25
| 0
| 0
| 0
| 0
| 5.7071
| 134.3379
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
|
1,376
| 11.951337
| 11.951337
| 0.034333
| -4.067296
| 0.090312
| 496.69
| 441.25
| 496.376152
| 200
| 0
| 0.471985
| -0.378663
| 0.471985
| 0.378663
| 0.727273
| 1.212121
| 1.666667
| 31.204695
| 10.045074
| 2.241748
| -2.23953
| 2.42712
| -2.370085
| 7.469331
| -0.869966
| 2.740321
| 3.532677
| 472.303715
| 24.840806
| 22.395261
| 23.289689
| 15.699619
| 13.227846
| 14.723291
| 10.140296
| 11.593805
| 5.719417
| 6.703639
| 3.442282
| 4.183838
| -0.01
| 7,119,370.370078
| 32.99
| 21.287213
| 24.903755
| 204.265692
| 18.850168
| 19.255605
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 90.394418
| 6.420822
| 13.71668
| 34.35678
| 32.462711
| 7.822697
| 0
| 0
| 0
| 102.919206
| 61.225098
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 76.705507
| 23.086269
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 74.22
| 7.822697
| 9.45846
| 0
| 19.31773
| 24.241551
| 6.420822
| 83.470681
| 7.109798
| 21.143016
| 6.923737
| 18.52122
| 33.616761
| 0
| 9.775929
| 0
| 0
| 0
| 0
| 18.277145
| 4.02383
| 3.445224
| 1
| 33
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 8
| 25
| 0
| 0
| 0
| 0
| 6.3391
| 136.5567
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC
|
1,377
| 10.796006
| 10.796006
| 0.182222
| -0.52394
| 0.24773
| 358.563
| 316.227
| 358.30831
| 150
| 0
| 0.302569
| -0.457638
| 0.457638
| 0.302569
| 0.8
| 1.24
| 1.64
| 16.571777
| 10.045073
| 2.096947
| -2.138588
| 2.12494
| -2.25809
| 5.656674
| -0.151501
| 2.595444
| 3.147807
| 281.069615
| 18.589729
| 16.770124
| 16.770124
| 12.201907
| 10.561132
| 10.561132
| 7.085124
| 7.085124
| 4.482238
| 4.482238
| 2.972148
| 2.972148
| -0.61
| 248,980.985944
| 24.39
| 19.711279
| 19.561013
| 155.22094
| 14.580253
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 90.394418
| 6.420822
| 13.530619
| 13.213764
| 19.37479
| 5.969305
| 0
| 0
| 0
| 109.842944
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.000445
| 14.268263
| 0
| 103.738977
| 0
| 0
| 0
| 0
| 55.76
| 6.103966
| 4.794537
| 0
| 19.183069
| 6.606882
| 6.420822
| 90.394418
| 0
| 0
| 6.923737
| 14.580253
| 10.367228
| 0
| 10.796006
| 9.04324
| 0
| -0.375793
| 0
| 18.276173
| 4.393146
| 0
| 0.952381
| 25
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 4
| 19
| 0
| 0
| 0
| 0
| 5.4083
| 103.7708
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C
|
1,378
| 8.946573
| 8.946573
| 0.036944
| -0.165144
| 0.318171
| 330.553
| 288.217
| 330.313395
| 140
| 0
| 0.103415
| -0.393583
| 0.393583
| 0.103415
| 0.695652
| 1.130435
| 1.521739
| 16.530988
| 10.045074
| 2.037912
| -2.117644
| 2.12446
| -2.220629
| 4.523981
| -0.020479
| 2.576745
| 3.024377
| 205.063467
| 17.012379
| 15.861876
| 15.861876
| 11.346065
| 10.061132
| 10.061132
| 6.711394
| 6.711394
| 4.482941
| 4.482941
| 2.808729
| 2.808729
| -0.12
| 112,820.187203
| 22.88
| 19.925704
| 18.062815
| 144.694475
| 14.580253
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90.394418
| 6.420822
| 13.71668
| 13.213764
| 14.580253
| 0
| 0
| 0
| 0
| 102.919206
| 26.930443
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.140937
| 9.473726
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 38.69
| 0
| 0
| 0
| 12.710848
| 6.606882
| 13.027704
| 83.470681
| 7.109798
| 0
| 6.923737
| 14.580253
| 10.548339
| 0
| 0
| 8.946573
| 0
| 0
| 0
| 19.119847
| 3.610723
| 1.60785
| 1
| 23
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 3
| 19
| 0
| 0
| 0
| 0
| 5.4916
| 99.0138
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(CO)OC
|
1,379
| 12.106984
| 12.106984
| 0.150529
| -4.479461
| 0.273847
| 408.394
| 376.138
| 408.18886
| 158
| 0
| 0.471845
| -0.378644
| 0.471845
| 0.378644
| 0.961538
| 1.5
| 2.038462
| 31.204694
| 10.089464
| 2.298576
| -2.200139
| 2.430232
| -2.279779
| 7.469305
| -0.179825
| 2.54587
| 3.937686
| 381.486806
| 19.891059
| 15.632194
| 16.526621
| 12.199619
| 8.990477
| 10.485922
| 6.058642
| 7.571721
| 3.52844
| 4.554438
| 2.199272
| 2.78382
| -0.18
| 227,114.5277
| 25.82
| 14.825864
| 17.244694
| 153.508014
| 14.367138
| 12.710848
| 0
| 0
| 0
| 13.998996
| 9.047494
| 4.565048
| 13.171245
| 0
| 51.869489
| 6.420822
| 13.71668
| 13.213764
| 41.150925
| 7.822697
| 0
| 0
| 0
| 70.570575
| 33.537325
| 0
| 0
| 0
| 0
| 13.171245
| 0
| 7.822697
| 50.711002
| 23.086269
| 0
| 58.29031
| 0
| 0
| 0
| 0
| 74.22
| 33.316726
| 22.629705
| 0
| 6.606882
| 6.606882
| 26.372262
| 32.104108
| 0
| 0
| 16.184347
| 9.26061
| 66.575656
| 0
| 9.291949
| 0
| 0
| 0
| 0
| 3.451961
| 0.432852
| -3.363529
| 1
| 26
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 10
| 17
| 0
| 0
| 0
| 0
| 4.8546
| 92.0103
| 0
| 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
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
CCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC
|
1,380
| 12.425652
| 12.425652
| 0.080692
| -0.286296
| 0.668975
| 252.269
| 240.173
| 252.078644
| 94
| 0
| 0.197752
| -0.506868
| 0.506868
| 0.197752
| 0.894737
| 1.473684
| 2.105263
| 16.257277
| 9.815099
| 2.322171
| -2.19816
| 2.355581
| -2.21123
| 6.290113
| 0.097624
| 2.416846
| 2.395811
| 741.899532
| 13.731686
| 10.650462
| 10.650462
| 9.019745
| 6.036556
| 6.036556
| 4.793464
| 4.793464
| 3.7017
| 3.7017
| 2.466552
| 2.466552
| -2.42
| 24,458.476598
| 11.658106
| 3.785177
| 1.445729
| 110.059713
| 5.106527
| 5.749512
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 31.040744
| 16.690354
| 5.563451
| 14.695602
| 11.56649
| 0
| 0
| 0
| 13.847474
| 0
| 63.712544
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.673017
| 0
| 13.847474
| 42.969783
| 30.331835
| 0
| 0
| 0
| 54.37
| 0
| 14.695602
| 0
| 22.879453
| 22.253806
| 5.563451
| 0
| 37.255573
| 6.923737
| 0
| 0
| 0
| 0
| 24.831582
| 10.164932
| 2.632748
| -0.571988
| 8.390332
| 0
| 3.552394
| 0
| 0.125
| 19
| 1
| 3
| 1
| 0
| 1
| 2
| 0
| 2
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 3
| 2.78444
| 70.8878
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C(=C1C)O)C(=O)C3=CC=CC=C3C2=O
|
1,381
| 9.747619
| 9.747619
| 0.287361
| 0.287361
| 0.32183
| 162.193
| 148.081
| 162.111676
| 66
| 0
| 0.096191
| -0.319702
| 0.319702
| 0.096191
| 1.636364
| 2.272727
| 2.727273
| 16.624718
| 10.408167
| 2.036624
| -2.18266
| 1.906285
| -2.339083
| 4.445891
| -0.236955
| 2.031631
| 3.348585
| 110.65554
| 8.690234
| 6.818423
| 6.818423
| 5.218744
| 3.399569
| 3.399569
| 2.188341
| 2.188341
| 1.286904
| 1.286904
| 0.636436
| 0.636436
| -0.72
| 245.827353
| 10.28
| 6.020359
| 4.65398
| 65.651825
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 5.207253
| 0
| 5.008913
| 4.907065
| 5.281223
| 20.01325
| 13.592428
| 5.285885
| 5.207253
| 0
| 0
| 15.606924
| 5.285885
| 6.420822
| 27.184857
| 4.907065
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 42.682246
| 0
| 4.907065
| 6.420822
| 5.285885
| 0
| 0
| 0
| 68.17
| 0
| 4.907065
| 0
| 5.281223
| 6.544756
| 12.965578
| 5.008913
| 7.047672
| 7.047672
| 10.602673
| 5.207253
| 0
| 0
| 9.747619
| 15.552535
| 0
| 0
| 0
| 0.846806
| 1.430672
| 3.422369
| 1
| 11
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 6
| 6
| 0
| 0
| 0
| 0
| -0.1847
| 40.5942
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CNCCCN(C)N(N=O)O
|
1,382
| 11.466142
| 11.466142
| 0.098514
| -0.152695
| 0.767801
| 205.213
| 194.125
| 205.073893
| 78
| 0
| 0.220485
| -0.492636
| 0.492636
| 0.220485
| 1.466667
| 2.266667
| 2.933333
| 16.468346
| 10.021388
| 2.104852
| -2.102558
| 2.251021
| -2.065219
| 5.684797
| 0.277151
| 2.267248
| 2.757476
| 503.880386
| 10.836499
| 8.280218
| 8.280218
| 7.25755
| 4.551662
| 4.551662
| 3.204656
| 3.204656
| 2.339486
| 2.339486
| 1.575033
| 1.575033
| -1.81
| 3,262.570561
| 9.733912
| 3.744478
| 1.592802
| 86.486355
| 14.827369
| 0
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 23.762553
| 17.454223
| 13.71668
| 9.84339
| 0
| 0
| 4.983979
| 0
| 6.606882
| 7.109798
| 40.3132
| 0
| 16.876415
| 10.165653
| 0
| 5.749512
| 0
| 17.200303
| 6.606882
| 0
| 5.693928
| 29.190482
| 0
| 11.126903
| 0
| 62.32
| 0
| 4.794537
| 0
| 17.785184
| 5.693928
| 11.126903
| 13.176165
| 18.329578
| 0
| 4.983979
| 9.84339
| 4.944546
| 0
| 14.390389
| 9.118322
| 2.116611
| 0.288704
| 4.926806
| 1.694249
| -0.098514
| 1.452222
| 0.181818
| 15
| 2
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 0.9806
| 56.1595
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(NC=CC2=CC1=O)CO
|
1,383
| 12.302796
| 12.302796
| 0.218903
| -0.521417
| 0.831171
| 355.843
| 337.699
| 355.064507
| 124
| 0
| 0.339481
| -0.49598
| 0.49598
| 0.339481
| 1.391304
| 2.130435
| 2.782609
| 35.495692
| 10.164322
| 2.199473
| -2.177071
| 2.275405
| -2.186434
| 8.036155
| -0.11199
| 2.483839
| 2.175919
| 657.480363
| 16.982763
| 13.142821
| 14.715246
| 10.879918
| 7.16539
| 8.528953
| 5.185047
| 6.697419
| 2.961173
| 4.42308
| 1.955972
| 2.965778
| -1.66
| 112,786.167696
| 17.690087
| 7.745793
| 4.654204
| 143.911763
| 14.790515
| 10.664301
| 0
| 0
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 11.761885
| 11.60094
| 38.970313
| 11.44024
| 23.296933
| 19.0628
| 40.926696
| 0
| 0
| 0
| 26.875178
| 17.676524
| 39.449487
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.362825
| 30.340187
| 14.268263
| 0
| 31.1292
| 28.863403
| 5.022633
| 0
| 0
| 64.63
| 5.969305
| 9.589074
| 0
| 22.597231
| 22.95857
| 5.752854
| 17.828252
| 32.903946
| 0
| 5.316789
| 21.074666
| 10.517733
| 7.481583
| 24.857008
| 3.031042
| 0.692588
| 0.545256
| 4.700061
| -0.249623
| 5.868797
| 0
| 0.375
| 23
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 1
| 7
| 4
| 0
| 0
| 0
| 2
| 3.8386
| 91.7432
| 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
| 1
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
|
1,384
| 11.886221
| 11.886221
| 0.024142
| -0.479128
| 0.390953
| 315.822
| 297.678
| 315.069592
| 110
| 0
| 0.339482
| -0.470264
| 0.470264
| 0.339482
| 1.2
| 1.8
| 2.35
| 35.495692
| 10.172993
| 2.139677
| -2.101499
| 2.23954
| -2.116061
| 7.960548
| 0.037789
| 2.289964
| 2.993308
| 515.140522
| 15.284093
| 11.883888
| 13.534244
| 9.290601
| 6.241015
| 7.066193
| 4.679196
| 5.46897
| 2.078452
| 2.61345
| 1.364402
| 1.885391
| -1.2
| 16,194.622387
| 16.853191
| 7.547431
| 5.426676
| 129.093208
| 9.473726
| 0
| 0
| 5.229777
| 0
| 5.969305
| 0
| 9.786942
| 0
| 0
| 24.229729
| 45.89405
| 0
| 28.481404
| 14.268263
| 41.116198
| 0
| 0
| 4.992405
| 39.902882
| 0
| 28.785186
| 0
| 0
| 0
| 5.687386
| 0
| 24.229729
| 23.407015
| 9.473726
| 0
| 38.052937
| 23.191506
| 5.022633
| 0
| 0
| 47.89
| 5.969305
| 4.794537
| 0
| 23.001162
| 10.71002
| 0
| 0
| 32.046576
| 13.847474
| 17.621194
| 21.074666
| 10.433702
| 10.122692
| 16.040929
| 0.546844
| 0.794494
| -0.479128
| 4.814572
| -0.236699
| 7.295927
| 0
| 0.428571
| 20
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 1
| 6
| 4
| 0
| 0
| 0
| 1
| 4.2475
| 84.3055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
CC(C)OC(=O)C1=C(C=CC(=C1)N=C(OC(C)C)S)Cl
|
1,385
| 11.440762
| 11.440762
| 0.036574
| -3.745303
| 0.780112
| 244.297
| 236.233
| 243.997634
| 80
| 0
| 0.256992
| -0.297159
| 0.297159
| 0.256992
| 1.4
| 2.066667
| 2.666667
| 32.233133
| 10.247554
| 2.112743
| -1.976786
| 2.16707
| -2.117065
| 7.887716
| 0.597677
| 2.410329
| 2.883822
| 681.464961
| 11.215178
| 7.797856
| 9.430849
| 6.892865
| 4.022836
| 6.342553
| 3.100177
| 5.762688
| 2.075558
| 3.842851
| 1.352932
| 2.660901
| -1.18
| 2,388.636047
| 10.341599
| 3.156745
| 1.687824
| 89.951271
| 0
| 0
| 0
| 10.023291
| 4.742486
| 0
| 8.751198
| 13.556771
| 0
| 0
| 0
| 29.731588
| 7.047672
| 15.798408
| 8.417797
| 32.458703
| 0
| 3.956661
| 12.186646
| 4.895483
| 0
| 27.736124
| 0
| 0
| 9.88146
| 0
| 0
| 11.532487
| 12.374458
| 17.070963
| 0
| 0
| 27.889122
| 0
| 10.902925
| 0
| 82.16
| 10.023291
| 13.212334
| 0
| 9.63797
| 10.902925
| 11.532487
| 12.132734
| 17.0707
| 0
| 0
| 5.138974
| 23.650577
| 1.027305
| 11.404187
| 5.354805
| 0.705926
| 0
| 4.278079
| 0
| 0
| -2.004213
| 0.125
| 15
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 1
| 7
| 1
| 0
| 0
| 0
| 2
| 0.2474
| 58.4392
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1
|
1,386
| 2.339722
| 2.339722
| 1.087527
| 1.087527
| 0.630053
| 173.259
| 158.139
| 173.120449
| 68
| 0
| 0.016571
| -0.302366
| 0.302366
| 0.016571
| 1.153846
| 1.923077
| 2.538462
| 15.082593
| 9.999361
| 2.076754
| -2.214373
| 2.203034
| -2.231215
| 5.658546
| 0.369735
| 2.202475
| 2.187855
| 300.160332
| 9.096012
| 8.032636
| 8.032636
| 6.360173
| 4.79083
| 4.79083
| 3.607631
| 3.607631
| 2.556802
| 2.556802
| 1.685109
| 1.685109
| -1.08
| 1,444.823681
| 8.515232
| 3.753576
| 1.985313
| 79.685455
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.407855
| 24.60505
| 13.089513
| 0
| 0
| 5.573105
| 0
| 4.89991
| 0
| 6.420822
| 20.137185
| 41.971307
| 0
| 0
| 0
| 0
| 0
| 0
| 25.037095
| 0
| 0
| 11.984273
| 36.407855
| 0
| 5.573105
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 24.102134
| 0
| 0
| 48.355437
| 0
| 0
| 0
| 2.339722
| 0
| 2.883611
| 0
| 10.663001
| 3.513241
| 2.268805
| 2.164954
| 0.333333
| 13
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2.4055
| 56.533
| 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
| 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
|
CN1CCC(=CC1)C2=CC=CC=C2
|
1,387
| 13.18631
| 13.18631
| 0.02251
| -3.800922
| 0.717783
| 400.456
| 380.296
| 400.109293
| 146
| 0
| 0.298711
| -0.491926
| 0.491926
| 0.298711
| 1.107143
| 1.857143
| 2.607143
| 32.233428
| 10.140849
| 2.384165
| -2.241671
| 2.325612
| -2.385964
| 7.887739
| -0.113545
| 3.271657
| 1.576702
| 1,035.816504
| 19.888541
| 15.368496
| 16.184993
| 13.391884
| 9.055147
| 10.49521
| 6.908114
| 8.798668
| 5.188176
| 7.136005
| 3.663623
| 5.36943
| -2.71
| 3,249,370.271347
| 18.643951
| 7.030583
| 3.080423
| 163.113405
| 9.636773
| 12.356394
| 0
| 10.023291
| 11.690425
| 0
| 9.589074
| 8.417797
| 4.305216
| 0
| 18.199101
| 43.173479
| 13.592428
| 22.188162
| 22.743734
| 27.401102
| 0
| 4.305216
| 0
| 23.778968
| 25.09922
| 54.094388
| 0
| 5.749512
| 9.636773
| 5.687386
| 5.749512
| 0
| 50.654589
| 14.817828
| 0
| 23.199632
| 53.42642
| 0
| 0
| 0
| 83.99
| 21.713716
| 18.006871
| 0
| 23.107658
| 24.402476
| 6.420822
| 34.451899
| 0
| 30.331835
| 0
| 4.736863
| 33.564636
| 0
| 25.221722
| 0
| 0.559436
| -0.642393
| 13.245028
| 1.44871
| 0.656104
| -2.303242
| 0.3
| 28
| 0
| 7
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 0
| 8
| 5
| 0
| 1
| 1
| 4
| 2.0778
| 103.0333
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3COC4=CC=CC=C4)C(=O)C1=O
|
1,388
| 3.784722
| 3.784722
| 1.75
| 1.75
| 0.443216
| 82.106
| 76.058
| 82.053098
| 32
| 0
| 0.094279
| -0.340568
| 0.340568
| 0.094279
| 1.666667
| 2.5
| 2.666667
| 14.981561
| 10.920779
| 1.688301
| -1.762748
| 1.729558
| -1.757539
| 4.698177
| 0.913254
| 1.863826
| 3.049648
| 109.108506
| 4.405777
| 3.626478
| 3.626478
| 2.893847
| 1.813342
| 1.813342
| 1.228153
| 1.228153
| 0.636674
| 0.636674
| 0.325783
| 0.325783
| -0.79
| 33.548875
| 3.401939
| 1.124887
| 0.406543
| 36.435125
| 4.5671
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 0
| 19.441359
| 6.32732
| 0
| 0
| 0
| 9.551078
| 7.047672
| 0
| 0
| 18.721007
| 0
| 0
| 0
| 0
| 0
| 0
| 9.551078
| 7.047672
| 0
| 0
| 18.721007
| 0
| 0
| 0
| 17.82
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.524164
| 17.811615
| 4.983979
| 0
| 1.888889
| 0
| 3.784722
| 0
| 0
| 0
| 0
| 5.388889
| 0
| 1.9375
| 0.25
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0.4201
| 23.208
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=CN=C1
|
1,389
| 11.723271
| 11.723271
| 0.134716
| -1.285525
| 0.468467
| 297.271
| 282.151
| 297.107319
| 114
| 0
| 0.350474
| -0.393567
| 0.393567
| 0.350474
| 1.428571
| 2.142857
| 2.761905
| 16.562578
| 10.12844
| 2.43565
| -2.160865
| 2.3104
| -2.328253
| 5.811339
| -0.05108
| 2.993306
| 2.123132
| 740.414554
| 15.309037
| 11.1182
| 11.1182
| 9.951596
| 6.268529
| 6.268529
| 4.891545
| 4.891545
| 3.651373
| 3.651373
| 2.369559
| 2.369559
| -2.01
| 77,014.770916
| 13.949621
| 4.771482
| 1.916519
| 117.582596
| 25.790113
| 29.646463
| 11.875078
| 0
| 0
| 5.689743
| 9.134199
| 9.778516
| 4.983979
| 0
| 0
| 0
| 7.047672
| 12.934202
| 20.056445
| 16.981741
| 0
| 19.102156
| 7.047672
| 24.5398
| 12.340549
| 16.811601
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 59.34052
| 11.784535
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 148.65
| 36.836426
| 15.007592
| 0
| 16.981741
| 0
| 4.5671
| 17.942092
| 0
| 0
| 9.967957
| 15.577058
| 7.846784
| 0
| 19.62237
| 28.87621
| 5.656282
| 0.134716
| 0
| -3.158463
| -0.445745
| 1.467846
| 0.545455
| 21
| 5
| 10
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 4
| 10
| 2
| 0
| 1
| 1
| 3
| -2.6763
| 70.1908
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=C2C(=NC1=O)N(C=N2)C3C(C(C(O3)CO)O)O)N
|
1,390
| 11.85872
| 11.85872
| 0.094922
| -4.31965
| 0.069596
| 523.736
| 465.272
| 523.400175
| 212
| 0
| 0.267672
| -0.756118
| 0.756118
| 0.267672
| 0.685714
| 1.142857
| 1.571429
| 31.204695
| 10.038572
| 2.164496
| -2.27758
| 2.37808
| -2.373395
| 7.454016
| -0.87
| 2.788115
| 3.48554
| 500.553375
| 26.25502
| 23.77051
| 24.664937
| 16.699619
| 14.21042
| 15.671013
| 10.826061
| 12.236886
| 6.209356
| 7.173457
| 3.789374
| 4.518007
| -0.01
| 18,963,835.424252
| 34.99
| 23.13199
| 26.854431
| 216.995577
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 0
| 4.565048
| 0
| 0
| 0
| 103.236062
| 6.420822
| 13.71668
| 34.35678
| 32.462711
| 7.822697
| 0
| 0
| 0
| 115.76085
| 61.225098
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 71.812095
| 23.086269
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 77.05
| 13.926664
| 9.45846
| 0
| 13.213764
| 24.241551
| 6.420822
| 103.422122
| 0
| 21.143016
| 6.923737
| 18.52122
| 33.261921
| 0
| 11.85872
| 0
| 0
| 0
| 0
| 21.078892
| 3.82198
| 3.117375
| 1
| 35
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 8
| 27
| 0
| 0
| 0
| 0
| 6.4873
| 143.5719
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 0
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| 0
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| 0
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| 0
| 2
| 0
| 0
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| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
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| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
|
1,391
| 11.969831
| 11.969831
| 0.034116
| -4.06965
| 0.070052
| 524.744
| 465.272
| 524.407452
| 212
| 0
| 0.471985
| -0.378663
| 0.471985
| 0.378663
| 0.685714
| 1.142857
| 1.571429
| 31.204695
| 10.038572
| 2.241846
| -2.23953
| 2.42718
| -2.370085
| 7.469333
| -0.869966
| 2.788115
| 3.48554
| 500.553375
| 26.25502
| 23.809475
| 24.703902
| 16.699619
| 14.227846
| 15.723291
| 10.847403
| 12.300912
| 6.219417
| 7.203639
| 3.795835
| 4.537391
| -0.01
| 18,963,835.424252
| 34.99
| 23.13199
| 26.854431
| 216.995577
| 18.850168
| 19.255605
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 103.236062
| 6.420822
| 13.71668
| 34.35678
| 32.462711
| 7.822697
| 0
| 0
| 0
| 115.76085
| 61.225098
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 76.705507
| 23.086269
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 74.22
| 13.926664
| 9.45846
| 0
| 13.213764
| 24.241551
| 6.420822
| 96.312324
| 7.109798
| 21.143016
| 6.923737
| 18.52122
| 33.671218
| 0
| 9.791086
| 0
| 0
| 0
| 0
| 21.195593
| 4.031983
| 3.449008
| 1
| 35
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 8
| 27
| 0
| 0
| 0
| 0
| 7.1193
| 145.7907
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
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| 1
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| 0
| 0
| 0
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| 0
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| 0
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| 0
| 2
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC
|
1,392
| 11.629646
| 11.629646
| 0.083345
| -0.767998
| 0.176849
| 398.584
| 356.248
| 398.303224
| 164
| 0
| 0.305416
| -0.461629
| 0.461629
| 0.305416
| 0.857143
| 1.392857
| 1.928571
| 16.586409
| 10.077713
| 2.131208
| -2.138297
| 2.100358
| -2.270614
| 5.690648
| -0.159283
| 2.67374
| 3.387394
| 405.796863
| 20.874186
| 18.125966
| 18.125966
| 13.595754
| 11.184088
| 11.184088
| 7.431317
| 7.431317
| 4.609181
| 4.609181
| 2.95684
| 2.95684
| -1.36
| 975,498.077756
| 26.64
| 20.376207
| 19.402925
| 171.422743
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 70.44235
| 32.104108
| 13.344559
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 109.842944
| 13.213764
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 103.738977
| 12.15204
| 0
| 0
| 0
| 72.83
| 12.073272
| 9.589074
| 0
| 19.183069
| 6.420822
| 25.683286
| 64.711132
| 0
| 0
| 19.075777
| 14.580253
| 9.839084
| 0
| 22.438186
| 9.031422
| 0
| -0.795757
| 0
| 20.073401
| 3.08033
| 0
| 0.826087
| 28
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 19
| 0
| 0
| 0
| 0
| 5.4911
| 113.0508
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
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| 2
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| 2
| 2
| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
|
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C
|
1,393
| 4.233462
| 4.233462
| 0.538102
| 0.538102
| 0.476396
| 235.337
| 226.265
| 235.023789
| 76
| 0
| 0.210947
| -0.33483
| 0.33483
| 0.210947
| 1.333333
| 2.133333
| 2.8
| 32.133579
| 10.311511
| 1.955358
| -2.021416
| 2.15917
| -2.027149
| 7.968465
| 1.359537
| 2.714801
| 2.071338
| 436.955765
| 10.510225
| 7.791341
| 9.502265
| 7.343337
| 4.336469
| 5.663336
| 2.741114
| 4.037737
| 1.650759
| 2.527876
| 1.040259
| 1.840875
| -1.33
| 4,702.03512
| 10.196744
| 4.950279
| 3.071762
| 97.313702
| 5.316789
| 0
| 5.167652
| 5.131558
| 0
| 0
| 0
| 4.983979
| 4.992405
| 23.965575
| 18.199101
| 12.132734
| 17.264293
| 0
| 0
| 39.952172
| 0
| 4.983979
| 4.992405
| 0
| 5.316789
| 41.908742
| 0
| 0
| 5.316789
| 10.818945
| 0
| 23.965575
| 10.15163
| 0
| 0
| 0
| 46.901146
| 0
| 0
| 0
| 37.28
| 0
| 0
| 0
| 0
| 10.29921
| 5.687386
| 11.336786
| 6.196844
| 35.711898
| 27.921961
| 0
| 0
| 5.707773
| 8.231425
| 6.174115
| 0.960932
| 0
| 9.765958
| 1.715352
| 0
| 0
| 0
| 15
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 2
| 3.1725
| 68.2597
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
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| 0
| 0
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| 1
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)NC(=NC2=NC=CS2)S
|
1,394
| 13.117984
| 13.117984
| 0.143849
| -4.615176
| 0.661769
| 446.248
| 435.16
| 444.970744
| 136
| 0
| 0.434699
| -0.232505
| 0.434699
| 0.232505
| 1
| 1.576923
| 2.076923
| 79.918731
| 10.12654
| 2.349214
| -2.084045
| 2.332574
| -2.119603
| 9.102999
| -0.140889
| 3.002355
| 2.16067
| 1,043.839178
| 19.11252
| 12.904533
| 15.307026
| 12.05368
| 7.119994
| 9.459312
| 5.370184
| 7.847283
| 3.549606
| 5.007503
| 2.319747
| 3.09952
| -2.17
| 574,866.952209
| 18.616029
| 6.526114
| 3.814613
| 154.982588
| 0
| 0
| 5.693928
| 10.023291
| 0
| 6.176299
| 0
| 18.238574
| 18.269927
| 0
| 28.062678
| 42.464569
| 10.036171
| 16.276798
| 21.589042
| 25.953235
| 0
| 9.780485
| 5.138974
| 11.071782
| 0
| 64.763951
| 0
| 16.944766
| 5.138974
| 13.171245
| 0
| 15.929944
| 18.198282
| 16.19959
| 0
| 5.693928
| 63.965507
| 0
| 16.944766
| 0
| 77.98
| 21.893518
| 21.589042
| 0
| 16.276798
| 5.563451
| 15.22089
| 24.265468
| 24.265468
| 0
| 21.028626
| 5.138974
| 63.920093
| 3.273765
| -0.143849
| 8.68005
| -0.044756
| 0
| 12.748271
| -4.615176
| 0
| -3.901732
| 0.0625
| 26
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 10
| 3
| 0
| 0
| 0
| 3
| 3.968
| 93.0752
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br
|
1,395
| 12.271931
| 12.271931
| 0.014928
| -0.588839
| 0.04166
| 659.049
| 584.457
| 658.553625
| 272
| 0
| 0.305693
| -0.461727
| 0.461727
| 0.305693
| 0.510638
| 0.914894
| 1.404255
| 16.582296
| 10.038163
| 2.161158
| -2.167583
| 2.140997
| -2.259176
| 5.699639
| -0.159631
| 3.065249
| 3.757119
| 796.838728
| 34.309215
| 30.782456
| 30.782456
| 23.133759
| 19.694238
| 19.694238
| 12.987645
| 12.987645
| 8.373054
| 8.373054
| 5.389003
| 5.389003
| -2.14
| 10,773,416,305.23774
| 44.86
| 38.309357
| 36.54256
| 290.287834
| 14.580253
| 12.710848
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 165.188781
| 51.366573
| 25.869347
| 0
| 24.169328
| 11.938611
| 0
| 0
| 0
| 193.313625
| 13.213764
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 187.209658
| 48.608161
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 31.573196
| 19.262465
| 44.945751
| 102.733146
| 0
| 0
| 62.455635
| 9.473726
| 10.842504
| 0
| 24.446003
| 9.346229
| 0
| -0.558326
| 0
| 46.688014
| 4.402243
| 0
| 0.761905
| 47
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 35
| 0
| 0
| 0
| 0
| 12.231
| 200.4918
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,396
| 12.126523
| 12.126523
| 0.086322
| -0.797172
| 0.042851
| 645.022
| 572.446
| 644.537975
| 266
| 0
| 0.305777
| -0.461629
| 0.461629
| 0.305777
| 0.5
| 0.891304
| 1.369565
| 16.586956
| 10.038182
| 2.154787
| -2.152871
| 2.138733
| -2.280115
| 5.699708
| -0.161084
| 3.057409
| 3.657452
| 781.722393
| 33.602108
| 30.075349
| 30.075349
| 22.633759
| 19.194238
| 19.194238
| 12.657938
| 12.657938
| 8.125614
| 8.125614
| 5.192725
| 5.192725
| -2.14
| 6,761,952,110.806423
| 43.86
| 37.319179
| 34.727811
| 283.922892
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 165.188781
| 51.366573
| 12.841643
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 186.892803
| 13.213764
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 180.788837
| 48.608161
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 31.573196
| 12.841643
| 44.945751
| 102.733146
| 0
| 0
| 62.455635
| 9.473726
| 10.550698
| 0
| 24.193133
| 9.531814
| 0
| -0.654521
| 0
| 45.985234
| 4.060308
| 0
| 0.756098
| 46
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 34
| 0
| 0
| 0
| 0
| 11.8409
| 195.8748
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,397
| 12.13128
| 12.13128
| 0.067481
| -0.772703
| 0.043997
| 621
| 548.424
| 620.537975
| 258
| 0
| 0.305765
| -0.461629
| 0.461629
| 0.305765
| 0.522727
| 0.909091
| 1.386364
| 16.586952
| 10.038182
| 2.156145
| -2.154231
| 2.141952
| -2.28024
| 5.699435
| -0.161117
| 3.024891
| 3.56359
| 671.424126
| 32.187895
| 29.180162
| 29.180162
| 21.633759
| 18.894578
| 18.894578
| 12.657938
| 12.657938
| 8.24795
| 8.24795
| 5.348295
| 5.348295
| -1.62
| 2,555,365,886.088755
| 42.38
| 35.854529
| 33.276577
| 272.572214
| 14.580253
| 6.606882
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 160.147166
| 44.945751
| 12.841643
| 6.606882
| 24.169328
| 11.938611
| 0
| 0
| 0
| 199.734446
| 13.213764
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 0
| 193.63048
| 24.30408
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 25.152375
| 12.841643
| 51.366573
| 115.574789
| 0
| 0
| 38.151555
| 9.473726
| 10.580238
| 0
| 24.191757
| 9.530844
| 0
| -0.600832
| 0
| 40.861755
| 4.102903
| 0
| 0.846154
| 44
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 5
| 34
| 0
| 0
| 0
| 0
| 11.5087
| 186.8288
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20
| 0
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC
|
1,398
| 6.076435
| 6.076435
| 0.178581
| -0.178581
| 0.743612
| 281.363
| 262.211
| 281.164046
| 108
| 0
| 0.16397
| -0.382965
| 0.382965
| 0.16397
| 1.047619
| 1.714286
| 2.333333
| 15.344259
| 10.077497
| 2.231118
| -2.191132
| 2.322499
| -2.230216
| 5.978328
| 0.366514
| 2.804123
| 2.351351
| 793.885667
| 15.198306
| 12.752956
| 12.752956
| 9.876029
| 6.944474
| 6.944474
| 6.254772
| 6.254772
| 3.454428
| 3.454428
| 2.355774
| 2.355774
| -2.43
| 64,999.576077
| 13.548364
| 4.54759
| 2.243747
| 123.381293
| 5.733667
| 17.839111
| 5.647177
| 0
| 0
| 0
| 0
| 14.64976
| 5.098682
| 0
| 29.82892
| 27.694949
| 5.563451
| 10.925149
| 0
| 16.851264
| 0
| 19.748442
| 0
| 33.233874
| 5.733667
| 36.15624
| 0
| 11.257379
| 5.733667
| 5.817863
| 0
| 0
| 19.748442
| 5.538925
| 6.923737
| 26.334663
| 30.592788
| 0
| 22.290781
| 0
| 69.62
| 0
| 0
| 0
| 5.538925
| 5.817863
| 22.290781
| 11.890772
| 0
| 4.681803
| 61.928374
| 10.832349
| 1.912266
| 0
| 8.501275
| 5.571499
| 9.732328
| 0.463958
| 8.237717
| 1.486615
| 8.344341
| 0
| 0.3125
| 21
| 2
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 1
| 5
| 1
| 0
| 0
| 0
| 3
| 3.13892
| 84.9044
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)C
|
1,399
| 12.794984
| 12.794984
| 0.360122
| -0.411875
| 0.278988
| 523.682
| 482.354
| 523.327088
| 206
| 0
| 0.320323
| -0.496602
| 0.496602
| 0.320323
| 0.973684
| 1.657895
| 2.263158
| 16.475643
| 10.041197
| 2.183874
| -2.211829
| 2.347002
| -2.428332
| 5.964457
| 0.243479
| 2.883571
| 1.902867
| 1,200.778186
| 27.708532
| 23.642991
| 23.642991
| 18.149041
| 13.119628
| 13.119628
| 10.082212
| 10.082212
| 6.030159
| 6.030159
| 4.006772
| 4.006772
| -3.66
| 172,117,059.348612
| 28.904245
| 13.22921
| 8.173431
| 225.10127
| 25.007213
| 17.316886
| 5.647177
| 5.948339
| 0
| 6.031115
| 5.316789
| 14.762494
| 4.983979
| 0
| 13.847474
| 77.009677
| 35.296568
| 14.219595
| 14.268263
| 28.830718
| 0
| 25.168634
| 0
| 52.999254
| 51.032198
| 30.462312
| 0
| 22.625927
| 25.424092
| 16.560739
| 11.499024
| 0
| 71.820506
| 0
| 0
| 47.460329
| 30.462312
| 0
| 22.160304
| 0
| 113.53
| 5.538925
| 4.794537
| 0
| 6.031115
| 34.475854
| 49.970345
| 0
| 26.482806
| 38.970313
| 44.665707
| 14.457704
| 10.907455
| 0
| 29.051366
| 9.871122
| 1.538907
| 2.134097
| 7.08233
| 3.861133
| 14.110885
| 3.192705
| 0.5
| 38
| 3
| 10
| 0
| 0
| 0
| 1
| 2
| 3
| 8
| 3
| 10
| 12
| 0
| 0
| 0
| 3
| 5.1629
| 153.2921
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
|
CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C
|
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