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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,900
| 12.301621
| 12.301621
| 0.360643
| -0.397249
| 0.71947
| 330.775
| 315.655
| 330.088353
| 118
| 0
| 0.331704
| -0.321743
| 0.331704
| 0.321743
| 1.043478
| 1.782609
| 2.478261
| 35.495692
| 10.184855
| 2.14927
| -2.025333
| 2.148546
| -2.369829
| 6.302543
| 0.705415
| 2.858408
| 2.186988
| 1,056.353089
| 16.72325
| 12.947417
| 13.703346
| 10.896755
| 6.959777
| 7.337741
| 5.295332
| 5.731768
| 3.783621
| 4.018718
| 2.465373
| 2.664101
| -2.6
| 178,316.061992
| 15.301626
| 5.550352
| 2.507318
| 136.429599
| 4.5671
| 5.824404
| 11.163878
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 29.809694
| 23.772206
| 26.165649
| 0
| 0
| 34.916858
| 0
| 18.685277
| 21.143016
| 0
| 0
| 61.514042
| 0
| 0
| 11.24901
| 0
| 0
| 11.60094
| 18.685277
| 21.143016
| 0
| 11.387856
| 33.854543
| 5.022633
| 23.315918
| 0
| 61.82
| 5.689743
| 9.589074
| 0
| 5.559267
| 22.010916
| 10.130551
| 11.614772
| 30.804831
| 24.275121
| 4.983979
| 11.60094
| 4.125088
| 5.96164
| 28.691201
| 0.646683
| 0.920844
| 0.581737
| 7.401908
| 3.644102
| 0
| 4.804575
| 0.1875
| 23
| 0
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 6
| 0
| 7
| 2
| 0
| 0
| 0
| 3
| 1.7945
| 91.576
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl
|
1,901
| 11.670053
| 11.670053
| 0.157641
| -4.502815
| 0.531982
| 470.811
| 456.699
| 470.009642
| 158
| 0
| 0.267922
| -0.756111
| 0.756111
| 0.267922
| 1.333333
| 2.1
| 2.866667
| 35.495693
| 10.127399
| 2.506471
| -2.342073
| 2.500273
| -2.405707
| 7.988129
| -0.245463
| 3.212438
| 1.581571
| 1,162.983168
| 21.043241
| 14.991345
| 17.458198
| 14.3213
| 8.716036
| 11.371091
| 6.62018
| 9.460737
| 4.707378
| 6.90471
| 3.357081
| 5.340653
| -1.76
| 8,826,223.734934
| 20.159921
| 7.430799
| 3.486811
| 178.306267
| 29.517964
| 24.639219
| 28.366078
| 0
| 7.822697
| 0
| 9.132148
| 14.951936
| 0
| 0
| 23.362825
| 24.265468
| 9.918117
| 6.606882
| 28.349345
| 48.167263
| 0
| 19.519035
| 0
| 34.59172
| 12.340549
| 35.615422
| 0
| 0
| 10.627079
| 5.817863
| 0
| 31.185522
| 49.544344
| 18.349406
| 0
| 6.227901
| 40.644708
| 5.022633
| 11.163878
| 0
| 157.67
| 32.362497
| 14.564987
| 0
| 12.424745
| 21.342948
| 4.895483
| 18.089205
| 16.699834
| 12.132734
| 14.951936
| 31.118965
| 28.734363
| 7.224059
| 25.197803
| 11.82297
| 6.609674
| 0.157641
| 7.082469
| -2.98134
| -0.26149
| -4.502815
| 0.3125
| 30
| 3
| 11
| 0
| 2
| 2
| 1
| 2
| 3
| 12
| 2
| 14
| 3
| 0
| 2
| 2
| 5
| 1.3552
| 103.6587
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-]
|
1,902
| 11.781164
| 11.781164
| 0.167641
| -4.252815
| 0.479918
| 471.819
| 456.699
| 471.016919
| 158
| 0
| 0.472236
| -0.385537
| 0.472236
| 0.385537
| 1.3
| 2.066667
| 2.833333
| 35.495693
| 10.127399
| 2.527967
| -2.274658
| 2.526774
| -2.387311
| 7.988129
| -0.068423
| 3.212438
| 1.581571
| 1,162.983168
| 21.043241
| 15.030311
| 17.497163
| 14.3213
| 8.733462
| 11.423368
| 6.641522
| 9.524764
| 4.716516
| 6.932123
| 3.364728
| 5.363594
| -1.76
| 8,826,223.734934
| 20.159921
| 7.430799
| 3.486811
| 178.306267
| 20.470469
| 24.639219
| 28.366078
| 0
| 0
| 7.822697
| 13.614594
| 19.516984
| 0
| 0
| 23.362825
| 24.265468
| 9.918117
| 6.606882
| 28.349345
| 48.167263
| 0
| 19.519035
| 0
| 34.59172
| 12.340549
| 35.615422
| 0
| 0
| 5.733667
| 5.817863
| 0
| 31.185522
| 54.437755
| 18.349406
| 0
| 6.227901
| 40.644708
| 5.022633
| 11.163878
| 0
| 154.84
| 32.362497
| 14.564987
| 0
| 12.424745
| 21.342948
| 4.895483
| 18.089205
| 16.699834
| 12.132734
| 14.951936
| 31.118965
| 29.115882
| 7.241507
| 23.180086
| 11.87229
| 6.645909
| 0.167641
| 7.112887
| -2.801062
| -0.19899
| -4.252815
| 0.3125
| 30
| 4
| 11
| 0
| 2
| 2
| 1
| 2
| 3
| 11
| 3
| 14
| 3
| 0
| 2
| 2
| 5
| 1.9872
| 105.8775
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O
|
1,903
| 11.670053
| 11.670053
| 0
| -4.502815
| 0.318195
| 493.801
| 479.689
| 492.998863
| 158
| 0
| 1
| -0.756111
| 1
| 0.756111
| 1.322581
| 2.064516
| 2.806452
| null | null | null | null | null | null | null | null | 3.212438
| 0.000002
| 1,169.356535
| 21.043241
| 15.991345
| 20.458198
| 14.3213
| 8.716036
| 11.371091
| 6.62018
| 9.460737
| 4.707378
| 6.90471
| 3.357081
| 5.340653
| -0.76
| 8,826,223.734934
| 23.399926
| 8.881545
| 4.397669
| 206.719666
| 29.517964
| 24.639219
| 28.366078
| 0
| 7.822697
| 29.557286
| 9.132148
| 14.951936
| 0
| 0
| 23.362825
| 24.265468
| 9.918117
| 6.606882
| 57.906631
| 48.167263
| 0
| 19.519035
| 0
| 34.59172
| 12.340549
| 35.615422
| 0
| 0
| 40.184365
| 5.817863
| 0
| 31.185522
| 49.544344
| 18.349406
| 0
| 6.227901
| 40.644708
| 5.022633
| 11.163878
| 0
| 157.67
| 32.362497
| 14.564987
| 0
| 41.982031
| 21.342948
| 4.895483
| 18.089205
| 16.699834
| 12.132734
| 14.951936
| 31.118965
| 28.734363
| 7.224059
| 25.197803
| 11.82297
| 6.609674
| 0.157641
| 7.082469
| -2.98134
| -0.26149
| -4.502815
| 0.3125
| 31
| 3
| 11
| 0
| 2
| 2
| 1
| 2
| 3
| 12
| 2
| 15
| 3
| 0
| 2
| 2
| 5
| -1.6408
| 103.6587
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]
|
1,904
| 11.756632
| 11.756632
| 0.180891
| -4.231359
| 0.273485
| 443.401
| 417.193
| 443.168218
| 166
| 0
| 0.472236
| -0.385537
| 0.472236
| 0.385537
| 1.3
| 2.1
| 2.9
| 31.204697
| 10.126314
| 2.527769
| -2.274703
| 2.524582
| -2.387586
| 7.470223
| -0.06593
| 3.222504
| 1.590931
| 942.189684
| 21.302754
| 16.254688
| 17.149115
| 14.409815
| 9.826666
| 11.322111
| 7.256238
| 8.662367
| 5.140116
| 6.125322
| 3.664117
| 4.628373
| -1.86
| 7,324,523.657377
| 21.375022
| 8.710956
| 4.144069
| 171.902202
| 31.520926
| 24.639219
| 23.209642
| 5.948339
| 0
| 7.822697
| 13.614594
| 19.516984
| 0
| 0
| 12.841643
| 19.3864
| 6.544756
| 6.606882
| 28.349345
| 30.752777
| 0
| 19.519035
| 5.733667
| 50.223087
| 30.746851
| 6.32732
| 0
| 0
| 16.784124
| 11.766202
| 0
| 7.822697
| 67.527268
| 18.349406
| 0
| 31.911188
| 6.32732
| 0
| 11.163878
| 0
| 192.89
| 32.362497
| 14.564987
| 0
| 12.424745
| 30.20173
| 25.683286
| 6.32732
| 4.5671
| 0
| 20.268724
| 25.251692
| 29.068522
| 0
| 22.284023
| 14.0412
| 12.191351
| 0.584179
| 0
| 1.247618
| 1.120022
| -4.231359
| 0.6875
| 30
| 7
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 12
| 5
| 14
| 8
| 0
| 2
| 2
| 4
| 0.1136
| 106.3146
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O
|
1,905
| 10.974814
| 10.974814
| 0.128855
| -4.77538
| 0.158711
| 461.416
| 433.192
| 461.178783
| 174
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.193548
| 1.935484
| 2.645161
| 31.204463
| 10.12718
| 2.457065
| -2.194599
| 2.393996
| -2.334254
| 7.458309
| -0.049405
| 3.209919
| 1.819507
| 923.097637
| 22.595647
| 16.740867
| 17.635294
| 14.725364
| 9.866588
| 11.396885
| 7.198827
| 8.438179
| 4.918018
| 5.403438
| 3.365773
| 3.706889
| -1.9
| 7,557,135.864573
| 23.756631
| 10.145929
| 5.670679
| 177.382955
| 41.520865
| 24.639219
| 23.209642
| 5.948339
| 0
| 7.822697
| 9.090847
| 19.516984
| 0
| 0
| 12.841643
| 19.3864
| 6.544756
| 6.606882
| 33.825536
| 30.752777
| 0
| 19.519035
| 5.733667
| 50.223087
| 30.746851
| 6.32732
| 0
| 0
| 16.784124
| 11.766202
| 0
| 7.822697
| 77.527207
| 13.825658
| 0
| 31.911188
| 6.32732
| 0
| 11.163878
| 0
| 224.12
| 38.969379
| 14.778103
| 0
| 16.981741
| 19.037852
| 25.683286
| 10.89442
| 0
| 0
| 24.792471
| 25.991021
| 22.51291
| 0
| 30.295841
| 24.030405
| 11.958625
| 0.428699
| 0
| -0.240095
| 0.59455
| -4.77538
| 0.6875
| 31
| 9
| 14
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 7
| 15
| 11
| 0
| 1
| 1
| 3
| -0.932
| 109.6672
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
C1=NC(=C2C(=N1)N(C(=N2)NCCCCCCN)C3C(C(C(O3)COP(=O)(O)O)O)O)N
|
1,906
| 12.097542
| 12.097542
| 0.169867
| -4.280454
| 0.627846
| 336.329
| 324.233
| 336.05284
| 120
| 0
| 0.331704
| -0.332075
| 0.332075
| 0.331704
| 1.086957
| 1.695652
| 2.26087
| 32.239784
| 10.195705
| 2.14975
| -2.003438
| 2.197518
| -2.364669
| 7.854215
| 0.482954
| 2.954154
| 2.22449
| 1,136.052094
| 16.938793
| 12.139497
| 12.955993
| 10.697396
| 6.435715
| 7.875778
| 4.989221
| 6.410759
| 3.520394
| 4.388278
| 2.247533
| 2.727554
| -2.72
| 156,452.017095
| 15.186288
| 4.894686
| 2.370572
| 129.139774
| 4.983979
| 11.341105
| 5.647177
| 0
| 15.677394
| 5.689743
| 18.481486
| 9.778516
| 8.417797
| 0
| 0
| 24.265468
| 19.658795
| 4.895483
| 12.970547
| 21.282005
| 0
| 19.102156
| 14.095344
| 4.895483
| 0
| 45.103553
| 0
| 11.387856
| 11.24901
| 0
| 0
| 0
| 32.072703
| 24.213471
| 0
| 0
| 38.750026
| 0
| 22.551734
| 0
| 127.05
| 21.367137
| 18.006871
| 0
| 16.059361
| 11.387856
| 4.5671
| 42.927912
| 0
| 0
| 9.967957
| 4.55275
| 33.240283
| 0
| 30.780237
| 0
| -0.1276
| 0.305729
| 5.302358
| 0
| 0
| -1.417674
| 0.153846
| 23
| 2
| 9
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 2
| 10
| 2
| 0
| 0
| 0
| 3
| -0.126
| 81.8263
| 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
|
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
1,907
| 12.957799
| 12.957799
| 0.012764
| -5.435532
| 0.172707
| 556.318
| 534.142
| 556.072008
| 200
| 0
| 0.483399
| -0.38742
| 0.483399
| 0.38742
| 1.055556
| 1.694444
| 2.361111
| 31.270371
| 10.126135
| 2.489936
| -2.227617
| 2.6126
| -2.366667
| 7.607898
| -0.05372
| 3.367142
| 1.566817
| 1,241.982576
| 25.990835
| 17.912017
| 19.700872
| 16.866611
| 10.308484
| 13.299375
| 8.112407
| 11.157583
| 5.737593
| 8.319095
| 4.046816
| 6.199613
| -1.83
| 94,795,055.973103
| 25.804271
| 9.174251
| 4.629116
| 200.145174
| 50.737115
| 42.951118
| 29.437543
| 5.948339
| 0
| 15.645394
| 13.614594
| 24.082032
| 4.310631
| 0
| 0
| 0
| 0
| 13.213764
| 62.174881
| 38.575474
| 0
| 19.519035
| 0
| 49.079601
| 24.26422
| 6.32732
| 0
| 0
| 11.050456
| 11.766202
| 0
| 15.645394
| 105.797431
| 31.961948
| 0
| 6.227901
| 6.32732
| 0
| 11.163878
| 0
| 283.32
| 77.938759
| 29.556206
| 0
| 22.93008
| 0
| 10.89442
| 0
| 0
| 0
| 24.579356
| 34.041711
| 50.762523
| 0
| 30.611421
| 44.586355
| 6.152106
| -0.19527
| 0
| -10.811481
| -1.645409
| -10.5158
| 0.666667
| 36
| 9
| 19
| 0
| 3
| 3
| 0
| 2
| 2
| 17
| 8
| 21
| 2
| 0
| 2
| 2
| 5
| -2.8495
| 112.5959
| 0
| 4
| 4
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)NC3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N)O)O
|
1,908
| 13.004988
| 13.004988
| 0.055307
| -5.475283
| 0.120946
| 582.316
| 562.156
| 582.062506
| 208
| 0
| 0.483399
| -0.434585
| 0.483399
| 0.434585
| 1.105263
| 1.763158
| 2.421053
| 31.270371
| 10.1261
| 2.487209
| -2.247276
| 2.613366
| -2.345289
| 7.607901
| -0.05358
| 3.43252
| 1.597869
| 1,349.982537
| 27.405048
| 18.676308
| 20.465162
| 17.904616
| 10.636547
| 13.627437
| 8.219342
| 11.264519
| 5.786333
| 8.367835
| 4.074206
| 6.227002
| -2.41
| 261,212,734.0997
| 27.168028
| 9.962324
| 4.985867
| 210.285533
| 49.987426
| 42.140499
| 11.875078
| 0
| 11.341191
| 20.730369
| 13.614594
| 19.098054
| 4.310631
| 0
| 0
| 5.817863
| 11.753111
| 19.441665
| 62.174881
| 38.575474
| 5.392851
| 19.519035
| 0
| 49.079601
| 18.639555
| 16.729084
| 0
| 0
| 5.425791
| 11.766202
| 0
| 15.645394
| 105.797431
| 31.961948
| 5.392851
| 6.227901
| 6.32732
| 0
| 21.565642
| 0
| 299.55
| 77.938759
| 39.343029
| 0
| 22.93008
| 0
| 10.89442
| 0
| 0
| 0
| 35.090122
| 23.914072
| 50.708425
| 0
| 30.591186
| 58.06375
| 2.043162
| -0.449724
| 0
| -11.651633
| -1.74861
| -10.612111
| 0.666667
| 38
| 7
| 21
| 0
| 3
| 3
| 0
| 2
| 2
| 17
| 7
| 23
| 3
| 0
| 2
| 2
| 5
| -1.65842
| 116.2865
| 0
| 4
| 4
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)[N-]C3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N[N+]#N)O)O
|
1,909
| 13.012801
| 13.012801
| 0.000249
| -5.46911
| 0.107432
| 583.324
| 562.156
| 583.069782
| 208
| 0
| 0.483399
| -0.38742
| 0.483399
| 0.38742
| 1.105263
| 1.763158
| 2.421053
| 31.270371
| 10.1261
| 2.49387
| -2.227365
| 2.612737
| -2.366664
| 7.607901
| -0.053754
| 3.43252
| 1.597869
| 1,349.982537
| 27.405048
| 18.729094
| 20.517949
| 17.904616
| 10.693416
| 13.684306
| 8.289618
| 11.334794
| 5.860311
| 8.441813
| 4.143724
| 6.29652
| -2.41
| 261,212,734.0997
| 27.168028
| 9.962324
| 4.985867
| 210.285533
| 45.003447
| 42.951118
| 29.437543
| 0
| 11.341191
| 20.730369
| 13.614594
| 24.082032
| 4.310631
| 0
| 0
| 0
| 5.425791
| 13.213764
| 62.174881
| 38.575474
| 5.392851
| 19.519035
| 0
| 49.079601
| 23.956344
| 11.412295
| 0
| 0
| 10.74258
| 11.766202
| 0
| 15.645394
| 105.797431
| 31.961948
| 5.392851
| 6.227901
| 6.32732
| 0
| 16.248853
| 0
| 297.48
| 77.938759
| 39.343029
| 0
| 22.93008
| 0
| 10.89442
| 0
| 0
| 0
| 35.090122
| 23.914072
| 50.836511
| 0
| 30.707991
| 56.71659
| 2.143857
| -0.304724
| 0
| -11.33761
| -1.722437
| -10.595734
| 0.666667
| 38
| 8
| 21
| 0
| 3
| 3
| 0
| 2
| 2
| 18
| 8
| 23
| 3
| 0
| 2
| 2
| 5
| -2.25172
| 116.8902
| 0
| 4
| 4
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)NC3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N[N+]#N)O)O
|
1,910
| 11.407017
| 11.407017
| 0.16944
| -4.437336
| 0.458075
| 407.097
| 397.017
| 405.955755
| 124
| 0
| 0.267922
| -0.756111
| 0.756111
| 0.267922
| 1.521739
| 2.304348
| 3.086957
| 79.918731
| 10.127476
| 2.504491
| -2.34204
| 2.495991
| -2.405567
| 9.10192
| -0.245456
| 2.969295
| 1.762874
| 831.419597
| 16.353007
| 11.273696
| 13.75412
| 10.871811
| 6.486421
| 8.740012
| 5.050654
| 7.123378
| 3.673921
| 5.200242
| 2.666591
| 4.162635
| -1.14
| 223,825.492495
| 15.391343
| 5.178431
| 2.377912
| 136.690344
| 29.517964
| 24.639219
| 27.943314
| 0
| 7.822697
| 0
| 9.132148
| 14.951936
| 0
| 0
| 0
| 15.929944
| 0
| 6.606882
| 28.349345
| 40.734382
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 11.060993
| 0
| 0
| 10.627079
| 5.817863
| 0
| 23.752641
| 49.544344
| 18.349406
| 0
| 6.227901
| 11.060993
| 0
| 11.163878
| 0
| 157.67
| 32.362497
| 14.564987
| 0
| 12.424745
| 15.89755
| 0
| 10.89442
| 0
| 0
| 35.405627
| 14.994278
| 28.236096
| 3.251869
| 23.52452
| 10.431712
| 6.412315
| 0.16944
| 0
| -2.797322
| -0.235738
| -4.437336
| 0.5
| 23
| 3
| 11
| 0
| 2
| 2
| 0
| 2
| 2
| 11
| 2
| 13
| 1
| 0
| 2
| 2
| 4
| -0.6869
| 75.7837
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)[O-]
|
1,911
| 11.518128
| 11.518128
| 0.173238
| -4.187336
| 0.431952
| 408.105
| 397.017
| 406.963032
| 124
| 0
| 0.472236
| -0.385537
| 0.472236
| 0.385537
| 1.478261
| 2.26087
| 3.043478
| 79.918731
| 10.127476
| 2.526343
| -2.274539
| 2.523921
| -2.387116
| 9.10192
| -0.066948
| 2.969295
| 1.762874
| 831.419597
| 16.353007
| 11.312661
| 13.793085
| 10.871811
| 6.503846
| 8.79229
| 5.071996
| 7.187405
| 3.683059
| 5.227655
| 2.674238
| 4.185576
| -1.14
| 223,825.492495
| 15.391343
| 5.178431
| 2.377912
| 136.690344
| 20.470469
| 24.639219
| 27.943314
| 0
| 0
| 7.822697
| 13.614594
| 19.516984
| 0
| 0
| 0
| 15.929944
| 0
| 6.606882
| 28.349345
| 40.734382
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 11.060993
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.752641
| 54.437755
| 18.349406
| 0
| 6.227901
| 11.060993
| 0
| 11.163878
| 0
| 154.84
| 32.362497
| 14.564987
| 0
| 12.424745
| 15.89755
| 0
| 10.89442
| 0
| 0
| 30.881879
| 19.518025
| 28.63324
| 3.264214
| 21.548239
| 10.459489
| 6.44855
| 0.17944
| 0
| -2.617045
| -0.173238
| -4.187336
| 0.5
| 23
| 4
| 11
| 0
| 2
| 2
| 0
| 2
| 2
| 10
| 3
| 13
| 1
| 0
| 2
| 2
| 4
| -0.0549
| 78.0025
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O
|
1,912
| 11.50563
| 11.50563
| 0.256881
| -5.289977
| 0.204058
| 506.099
| 491.987
| 504.939927
| 156
| 0
| 0.480704
| -0.387419
| 0.480704
| 0.387419
| 1.214286
| 1.928571
| 2.571429
| 79.919176
| 10.128387
| 2.455725
| -2.172876
| 2.573167
| -2.332329
| 9.096955
| -0.050289
| 3.131286
| 1.762436
| 953.819027
| 20.68987
| 13.509764
| 16.884615
| 13.021787
| 7.322001
| 11.140741
| 5.523651
| 8.749812
| 3.67113
| 6.198415
| 2.52961
| 4.418935
| -1.03
| 1,392,338.954647
| 21.67344
| 8.006879
| 4.579773
| 164.048601
| 33.973021
| 24.639219
| 23.209642
| 0
| 0
| 15.645394
| 9.090847
| 24.082032
| 4.310631
| 0
| 0
| 0
| 16.14721
| 12.934202
| 47.594628
| 48.774345
| 0
| 19.519035
| 0
| 24.5398
| 10.94975
| 12.65464
| 0
| 0
| 4.342868
| 5.817863
| 0
| 31.792604
| 69.331106
| 22.701338
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 218.61
| 46.792077
| 24.236563
| 0
| 5.647177
| 11.334563
| 0
| 17.22174
| 0
| 0
| 44.276392
| 14.523686
| 39.63572
| 3.017824
| 38.515044
| 20.388676
| 0.589536
| 0.340253
| 0
| -3.063903
| -0.807218
| -10.421487
| 0.5
| 28
| 6
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 6
| 18
| 7
| 0
| 1
| 1
| 3
| -0.6064
| 92.7027
| 0
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NBr
|
1,913
| 11.871937
| 11.871937
| 0.007643
| -4.237353
| 0.336393
| 424.104
| 413.016
| 422.957946
| 130
| 0
| 0.472236
| -0.385537
| 0.472236
| 0.385537
| 1.458333
| 2.208333
| 2.958333
| 79.918731
| 10.127529
| 2.526333
| -2.274569
| 2.523273
| -2.387241
| 9.10192
| -0.066945
| 2.961322
| 1.800735
| 930.193145
| 17.22325
| 11.696346
| 14.176769
| 11.265657
| 6.691573
| 8.980016
| 5.265283
| 7.380692
| 3.75986
| 5.304456
| 2.766858
| 4.287556
| -1.34
| 312,019.674505
| 16.145946
| 5.326974
| 2.401862
| 140.851866
| 25.454448
| 23.959076
| 16.478274
| 5.948339
| 0
| 13.381964
| 18.409131
| 9.549027
| 4.983979
| 0
| 0
| 15.929944
| 0
| 6.606882
| 28.349345
| 40.864858
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 15.087477
| 0
| 0
| 11.292934
| 5.948339
| 0
| 23.752641
| 54.437755
| 18.349406
| 0
| 6.227901
| 9.52821
| 0
| 11.163878
| 0
| 174.81
| 37.921764
| 19.359524
| 0
| 28.452772
| 0
| 0
| 4.5671
| 0
| 0
| 35.405627
| 14.994278
| 28.285865
| 3.18463
| 31.530122
| 10.464556
| 5.067992
| -0.1338
| 0
| -4.214063
| -0.225727
| -4.237353
| 0.5
| 24
| 5
| 12
| 0
| 2
| 2
| 0
| 2
| 2
| 10
| 4
| 14
| 1
| 0
| 2
| 2
| 4
| -0.7616
| 80.8282
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O
|
1,914
| 11.835946
| 11.835946
| 0.079682
| -4.77943
| 0.229903
| 442.119
| 429.015
| 440.968511
| 138
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.36
| 2.04
| 2.68
| 79.918731
| 10.128409
| 2.454648
| -2.17647
| 2.389517
| -2.333222
| 9.10192
| -0.051349
| 2.949389
| 1.968729
| 910.578228
| 18.516143
| 12.182525
| 14.662948
| 11.581206
| 6.731495
| 9.05479
| 5.207872
| 7.156504
| 3.537762
| 4.582573
| 2.468514
| 3.366072
| -1.38
| 321,857.934284
| 18.412249
| 6.408024
| 3.473507
| 146.332619
| 35.454387
| 23.959076
| 16.478274
| 5.948339
| 0
| 13.381964
| 13.885384
| 9.549027
| 4.983979
| 0
| 0
| 15.929944
| 0
| 6.606882
| 33.825536
| 40.864858
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 15.087477
| 0
| 0
| 11.292934
| 5.948339
| 0
| 23.752641
| 64.437694
| 13.825658
| 0
| 6.227901
| 9.52821
| 0
| 11.163878
| 0
| 206.04
| 44.528646
| 19.57264
| 0
| 21.84589
| 0
| 0
| 4.5671
| 0
| 0
| 35.405627
| 20.257354
| 21.817122
| 3.112326
| 39.369189
| 20.248397
| 4.794313
| -0.193918
| 0
| -5.48255
| -0.663227
| -4.77943
| 0.5
| 25
| 7
| 13
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 6
| 15
| 4
| 0
| 1
| 1
| 3
| -1.8072
| 84.1808
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
C(C1C(C(C(O1)N2C3=C(C(=O)N=C(N3)N)N=C2Br)O)O)OP(=O)(O)O
|
1,915
| 12.007893
| 12.007893
| 0.301068
| -0.336137
| 0.80361
| 248.286
| 232.158
| 248.127326
| 96
| 0
| 0.331703
| -0.335868
| 0.335868
| 0.331703
| 1.166667
| 1.833333
| 2.5
| 16.161219
| 10.095642
| 2.21989
| -2.019257
| 2.321856
| -2.364672
| 5.693737
| 0.678436
| 3.009522
| 2.288637
| 715.978242
| 12.861443
| 10.563915
| 10.563915
| 8.592224
| 6.249488
| 6.249488
| 5.007792
| 5.007792
| 3.854968
| 3.854968
| 2.736499
| 2.736499
| -1.85
| 22,649.66255
| 11.252384
| 3.827972
| 1.445001
| 103.272923
| 4.983979
| 11.341105
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 12.841643
| 12.841643
| 20.01325
| 0
| 0
| 11.163878
| 0
| 19.102156
| 14.095344
| 31.601193
| 0
| 26.662489
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.102156
| 14.095344
| 0
| 37.425597
| 9.589074
| 0
| 11.163878
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 17.081784
| 23.233147
| 24.456415
| 7.047672
| 0
| 9.967957
| 0
| 2.532367
| 0
| 31.375429
| 0
| 0.257703
| 1.248156
| 0
| 4.624477
| 0
| 3.128535
| 0.583333
| 18
| 1
| 6
| 1
| 0
| 1
| 0
| 2
| 2
| 5
| 1
| 6
| 1
| 1
| 0
| 1
| 3
| 0.6179
| 67.7847
| 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
|
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3
|
1,916
| 12.608318
| 12.608318
| 0.02817
| -5.555772
| 0.040763
| 814.599
| 778.311
| 814.183684
| 298
| 0
| 0.480708
| -0.388448
| 0.480708
| 0.388448
| 1.018182
| 1.727273
| 2.436364
| 31.270374
| 10.074829
| 2.462026
| -2.264568
| 2.603119
| -2.42355
| 7.607564
| -0.079411
| 3.656649
| 1.087918
| 2,408.994873
| 40.145171
| 28.918141
| 30.706995
| 25.763366
| 16.039554
| 19.030444
| 12.652365
| 15.696183
| 8.581705
| 11.183329
| 5.919817
| 8.016496
| -4.33
| 693,841,765,530.0562
| 40.336367
| 15.307873
| 8.292129
| 307.328808
| 55.257
| 48.467819
| 29.211274
| 0
| 5.559267
| 21.335138
| 23.39311
| 33.860548
| 9.29461
| 0
| 0
| 24.619923
| 19.78273
| 37.119242
| 62.544545
| 49.347923
| 0
| 39.03807
| 0
| 56.320193
| 37.942685
| 51.18891
| 0
| 11.518332
| 21.882588
| 11.505249
| 0
| 15.645394
| 138.290437
| 33.769842
| 6.923737
| 11.791353
| 34.376449
| 0
| 33.715612
| 0
| 366.17
| 89.504624
| 54.038631
| 0
| 39.533475
| 5.687386
| 11.890772
| 15.461519
| 38.051725
| 4.983979
| 33.754271
| 14.994278
| 46.718966
| 0
| 68.762989
| 53.328674
| 5.925217
| -0.227128
| 3.294668
| -9.996107
| -1.009593
| -7.519908
| 0.464286
| 55
| 10
| 25
| 0
| 3
| 3
| 1
| 2
| 3
| 22
| 9
| 27
| 14
| 0
| 1
| 1
| 6
| -2.66638
| 186.4237
| 0
| 5
| 5
| 1
| 0
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
|
1,917
| 9.73731
| 9.73731
| 0.211771
| 0.211771
| 0.648204
| 210.236
| 200.156
| 210.079313
| 78
| 0
| 0.141351
| -0.505666
| 0.505666
| 0.141351
| 1.3125
| 2.1875
| 3
| 16.255634
| 10.079916
| 2.154173
| -2.008811
| 2.357391
| -1.85958
| 6.009665
| 0.48037
| 2.691771
| 2.520914
| 654.386721
| 11.120956
| 8.565636
| 8.565636
| 7.808862
| 5.022444
| 5.022444
| 3.642861
| 3.642861
| 2.731704
| 2.731704
| 1.978521
| 1.978521
| -2.29
| 8,963.597149
| 8.973796
| 3.100247
| 1.05331
| 92.41251
| 10.090506
| 11.266213
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 18.71167
| 18.208754
| 17.146519
| 11.387856
| 5.106527
| 16.978945
| 0
| 9.967957
| 0
| 0
| 0
| 42.735176
| 0
| 17.006891
| 0
| 0
| 5.749512
| 0
| 15.074484
| 0
| 0
| 5.693928
| 37.041248
| 0
| 28.236325
| 0
| 48.91
| 0
| 5.106527
| 0
| 5.749512
| 5.516701
| 22.337532
| 0
| 12.142387
| 24.395945
| 16.546893
| 0
| 0
| 0
| 7.512313
| 10.702217
| 3.376713
| 0.211771
| 7.377934
| 3.579142
| 3.739911
| 0
| 0
| 16
| 2
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 3.0163
| 64.4715
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 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
| 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
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CC1=C2C(=C3C=CC=C(C3=N2)O)C=CN1
|
1,918
| 11.732746
| 11.732746
| 0.021353
| -1.330239
| 0.334495
| 315.311
| 302.207
| 315.06374
| 114
| 0
| 0.30217
| -0.393567
| 0.393567
| 0.30217
| 1.380952
| 2.095238
| 2.714286
| 32.116931
| 10.128437
| 2.442406
| -2.176438
| 2.326141
| -2.328148
| 7.796641
| -0.054742
| 2.888586
| 2.170177
| 745.249021
| 15.309037
| 10.54085
| 11.435277
| 9.934759
| 6.028524
| 6.475738
| 4.635072
| 5.035072
| 3.335154
| 3.650624
| 2.335411
| 2.649218
| -1.66
| 68,629.918062
| 14.284541
| 4.960967
| 2.095512
| 122.162749
| 30.774091
| 23.959076
| 16.901038
| 5.948339
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 12.628789
| 0
| 0
| 0
| 6.606882
| 20.056445
| 29.741006
| 0
| 19.519035
| 0
| 29.696237
| 12.340549
| 10.353804
| 0
| 0
| 11.292934
| 5.948339
| 0
| 12.628789
| 59.757399
| 4.736863
| 0
| 6.227901
| 9.950974
| 0
| 11.163878
| 0
| 159.51
| 36.705949
| 15.007592
| 0
| 22.268654
| 0
| 0
| 4.5671
| 0
| 0
| 27.580725
| 15.577058
| 6.668186
| 4.131065
| 21.831732
| 29.024343
| 4.978867
| -0.130809
| 0
| -4.645722
| -0.468774
| 0
| 0.5
| 21
| 6
| 10
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 6
| 11
| 2
| 0
| 1
| 1
| 3
| -2.398
| 72.8225
| 0
| 3
| 3
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(O1)N2C3=C(C(=O)N=C(N3)N)N=C2S)O)O)O
|
1,919
| 12.191396
| 12.191396
| 0.165355
| -0.638703
| 0.818975
| 265.313
| 246.161
| 265.142641
| 104
| 0
| 0.238442
| -0.376776
| 0.376776
| 0.238442
| 1.421053
| 2.157895
| 2.789474
| 16.462674
| 9.974239
| 2.384483
| -2.277682
| 2.286089
| -2.436519
| 6.195763
| -0.120455
| 2.804841
| 2.378427
| 495.322924
| 13.991199
| 11.524949
| 11.524949
| 9.095754
| 6.531187
| 6.531187
| 4.744485
| 4.744485
| 3.281895
| 3.281895
| 2.183171
| 2.183171
| -1.69
| 23,656.028465
| 13.734989
| 5.522842
| 2.39929
| 111.700225
| 9.720841
| 24.043121
| 11.601108
| 5.90718
| 0
| 0
| 14.488984
| 4.983979
| 0
| 0
| 13.344559
| 13.344559
| 13.654554
| 0
| 14.325937
| 17.508287
| 0
| 9.967957
| 5.917906
| 33.296
| 18.554464
| 11.518332
| 0
| 0
| 4.89991
| 5.817863
| 0
| 0
| 35.312936
| 16.138282
| 5.917906
| 43.001987
| 0
| 0
| 0
| 0
| 75.29
| 5.917906
| 9.589074
| 0
| 11.690425
| 30.487834
| 12.841643
| 0
| 18.933444
| 0
| 16.891694
| 4.736863
| 5.002425
| 0
| 33.183378
| 0
| 0.42616
| 0.029692
| 0
| 1.87039
| 4.593154
| 1.561467
| 0.615385
| 19
| 1
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 4
| 1
| 6
| 5
| 0
| 0
| 0
| 2
| 1.5216
| 70.0562
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCN1C(=O)C(C(=O)C2=C1N=C(N2)COC)C
|
1,920
| 12.024329
| 12.024329
| 0.336531
| -0.385545
| 0.693623
| 256.265
| 244.169
| 256.096026
| 96
| 0
| 0.331704
| -0.332075
| 0.332075
| 0.331704
| 1.052632
| 1.736842
| 2.421053
| 16.161217
| 10.198933
| 2.132805
| -2.00308
| 2.165193
| -2.364669
| 5.748206
| 0.708554
| 2.889787
| 2.398129
| 871.279988
| 13.56855
| 10.544889
| 10.544889
| 9.092224
| 5.805
| 5.805
| 4.355803
| 4.355803
| 3.142007
| 3.142007
| 2.058781
| 2.058781
| -2.63
| 34,677.449009
| 11.459828
| 3.943381
| 1.605335
| 107.511138
| 4.983979
| 11.341105
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 30.331835
| 0
| 19.658795
| 0
| 0
| 11.163878
| 0
| 19.102156
| 14.095344
| 0
| 0
| 51.16992
| 0
| 11.387856
| 11.24901
| 0
| 0
| 0
| 19.102156
| 14.095344
| 0
| 0
| 39.92091
| 0
| 22.551734
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 16.988282
| 10.130551
| 11.614772
| 7.047672
| 30.331835
| 9.967957
| 0
| 2.425556
| 0
| 31.169684
| 0
| 0.819445
| 0.577685
| 9.45916
| 0
| 0
| 3.048469
| 0.153846
| 19
| 1
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 1
| 6
| 1
| 0
| 0
| 0
| 3
| 0.6273
| 72.0117
| 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
|
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
|
1,921
| 9.308704
| 9.308704
| 0.238981
| 0.238981
| 0.614103
| 145.161
| 138.105
| 145.052764
| 54
| 0
| 0.141298
| -0.505667
| 0.505667
| 0.141298
| 1.090909
| 1.909091
| 2.727273
| 16.25559
| 10.18941
| 1.957253
| -1.961201
| 2.19907
| -1.758745
| 5.831318
| 0.48014
| 2.05595
| 2.913161
| 378.724446
| 7.681798
| 5.858529
| 5.858529
| 5.37701
| 3.404771
| 3.404771
| 2.35226
| 2.35226
| 1.611419
| 1.611419
| 1.088109
| 1.088109
| -1.57
| 505.763735
| 6.160248
| 2.234974
| 0.923217
| 64.126949
| 5.106527
| 11.266213
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 18.199101
| 12.132734
| 11.583068
| 0
| 5.106527
| 10.902925
| 0
| 4.983979
| 0
| 0
| 0
| 36.528679
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.090506
| 0
| 0
| 0
| 36.528679
| 0
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 5.749512
| 5.516701
| 5.386224
| 0
| 18.329578
| 18.199101
| 4.983979
| 0
| 0
| 0
| 4.030741
| 10.273981
| 0.662037
| 0.238981
| 9.125556
| 1.668704
| 0
| 0
| 0
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 1.9404
| 43.4078
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)O)N=CC=C2
|
1,922
| 11.571338
| 11.571338
| 0.174637
| -4.19764
| 0.40282
| 375.303
| 361.191
| 375.040241
| 130
| 0
| 0.472236
| -0.385538
| 0.472236
| 0.385538
| 1.5
| 2.291667
| 3.041667
| 32.116869
| 10.125633
| 2.526341
| -2.274663
| 2.523013
| -2.387707
| 7.7891
| -0.066895
| 3.056606
| 1.782909
| 847.663734
| 17.060113
| 12.089017
| 13.877871
| 11.409815
| 6.984645
| 9.112546
| 5.377307
| 7.099664
| 3.940571
| 5.208619
| 2.89931
| 4.086637
| -1.27
| 392,630.268333
| 16.212102
| 5.628977
| 2.42131
| 140.342805
| 20.470469
| 30.463624
| 23.209642
| 0
| 0
| 7.822697
| 13.614594
| 19.516984
| 12.628789
| 0
| 0
| 0
| 5.752854
| 6.606882
| 28.349345
| 37.433227
| 0
| 19.519035
| 0
| 30.292654
| 12.340549
| 12.151725
| 0
| 0
| 5.733667
| 5.817863
| 0
| 20.451486
| 54.437755
| 24.102259
| 0
| 12.052306
| 6.32732
| 0
| 11.163878
| 0
| 154.84
| 32.362497
| 14.564987
| 0
| 18.177598
| 16.988282
| 0
| 10.89442
| 0
| 0
| 27.580725
| 19.518025
| 28.544203
| 4.227464
| 21.790463
| 10.550901
| 6.530951
| 0.870891
| 0
| -2.614818
| -0.174637
| -4.19764
| 0.545455
| 24
| 4
| 11
| 0
| 2
| 2
| 0
| 2
| 2
| 11
| 4
| 13
| 2
| 0
| 2
| 2
| 4
| -0.3876
| 82.9925
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C(C(C(O2)N3C(=NC4=C(N=CN=C43)N)CS)O)OP(=O)(O1)O
|
1,923
| 11.896712
| 11.896712
| 0.036396
| -0.575075
| 0.677276
| 313.361
| 294.209
| 313.153875
| 120
| 0
| 0.302036
| -0.390318
| 0.390318
| 0.302036
| 1.304348
| 2.043478
| 2.73913
| 16.25146
| 9.868638
| 2.348678
| -2.355957
| 2.315891
| -2.478176
| 6.010956
| 0.346393
| 2.530541
| 1.91732
| 799.863049
| 16.449383
| 12.835311
| 12.835311
| 11.014987
| 7.424798
| 7.424798
| 5.81012
| 5.81012
| 4.105292
| 4.105292
| 2.7407
| 2.7407
| -2.67
| 169,809.413469
| 15.23434
| 5.846368
| 2.954157
| 132.852446
| 21.140962
| 5.817863
| 5.687386
| 5.948339
| 0
| 5.559267
| 4.794537
| 4.992405
| 4.983979
| 0
| 30.331835
| 25.328832
| 0
| 17.857492
| 5.106527
| 23.165273
| 0
| 9.967957
| 4.992405
| 25.304306
| 17.657338
| 46.249091
| 0
| 0
| 16.609723
| 17.453588
| 0
| 0
| 32.931977
| 6.420822
| 0
| 18.90801
| 40.118777
| 0
| 0
| 0
| 116.39
| 11.098192
| 9.901065
| 0
| 18.242608
| 17.950369
| 6.420822
| 5.563451
| 0
| 25.122838
| 32.409885
| 5.733667
| 0
| 0
| 22.677401
| 12.92671
| 6.370694
| 0.476453
| 10.068573
| 1.517456
| 1.712713
| 0
| 0.3125
| 23
| 5
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 4
| 7
| 4
| 0
| 0
| 0
| 3
| 1.2339
| 90.2416
| 0
| 1
| 1
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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(C(=NC2=C(N1)NC(=NC2=O)N)CO)CCC3=CC=CC=C3
|
1,924
| 10.320927
| 10.320927
| 0.202901
| -0.757448
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.695652
| 2.434783
| 16.365188
| 10.151547
| 1.937476
| -1.984547
| 2.01738
| -1.981086
| 5.660638
| -0.136604
| 2.517829
| 3.624159
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.299305
| 3.299305
| 1.953615
| 1.953615
| -1.61
| 89,181.50626
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 19.262465
| 19.262465
| 6.07602
| 24.30408
| 25.151798
| 5.106527
| 0
| 0
| 10.320927
| 18.248802
| 0
| -0.757448
| 0
| 23.477925
| 2.209795
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O
|
1,925
| 10.330024
| 10.330024
| 0.273763
| -0.7099
| 0.355493
| 296.451
| 264.195
| 296.235145
| 122
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1
| 1.714286
| 2.428571
| 16.365187
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CCCCCC=CC=CC(CCCCCCCC(=O)O)O
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CCCCCC=CC=CC(CCCCCCCC(=O)O)OO
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1,927
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CCCCCC=CCC1C(O1)CCCCCCCC(=O)O
|
1,928
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CCCCCCCCC=CCCCCCCCC(=O)N
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1,929
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CCCCCC#CCC#CCCCCCCCC(=O)O
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1,930
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| 3
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C1CCOC(C1)N2C=NC3=C(N=CN=C32)N
|
1,931
| 4.891393
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| 110
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| 22
| 1
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| 1
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| 2
| 1
| 3
| 2
| 1
| 2
| 3
| 0
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| 4
| 4.7257
| 92.1537
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|
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCC4=CC=CC=C4
|
1,932
| 10.575592
| 10.575592
| 0.020479
| -0.781456
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| 300.398
| 276.206
| 300.172545
| 118
| 0
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| 1.863636
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| 13.628584
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| 3.386706
| 3.386706
| 2.225542
| 2.225542
| -2.29
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| 17.760736
| 8.225516
| 5.999362
| 131.856831
| 10.213055
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 42.876942
| 55.512206
| 0
| 6.420822
| 15.007592
| 12.045325
| 0
| 0
| 5.917906
| 34.11577
| 0
| 58.700274
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.18236
| 4.794537
| 19.76538
| 36.95865
| 42.009919
| 0
| 6.07602
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 18.08824
| 0
| 22.263459
| 0
| 12.132734
| 58.075049
| 0
| 5.106527
| 0
| 0
| 10.575592
| 18.235753
| 4.248861
| -0.474157
| 3.498422
| 9.930978
| 7.817885
| 0
| 0.315789
| 22
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 6
| 0
| 0
| 0
| 1
| 4.63554
| 90.9286
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=CC(=C1C=CC(=CC=CC(C)CC(=O)O)C)C)O
|
1,933
| 6.199769
| 6.199769
| 0.953981
| 0.953981
| 0.706488
| 198.269
| 184.157
| 198.115698
| 76
| 0
| 0.072572
| -0.397902
| 0.397902
| 0.072572
| 1.066667
| 1.866667
| 2.8
| 14.73575
| 9.928703
| 2.150535
| -2.177276
| 2.300483
| -2.087681
| 5.917055
| 0.672681
| 2.295877
| 2.35912
| 517.170034
| 10.250712
| 8.662392
| 8.662392
| 7.360173
| 5.520346
| 5.520346
| 4.174982
| 4.174982
| 3.213454
| 3.213454
| 2.409749
| 2.409749
| -1.57
| 4,959.094332
| 8.715382
| 3.227788
| 1.285718
| 89.126544
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 18.199101
| 37.313105
| 16.767538
| 5.516701
| 0
| 16.590311
| 0
| 4.983979
| 0
| 25.683286
| 5.733667
| 35.522848
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 4.983979
| 12.841643
| 0
| 24.099023
| 24.265468
| 0
| 10.902925
| 0
| 38.91
| 0
| 0
| 0
| 0
| 0
| 29.431954
| 24.099023
| 0
| 18.199101
| 6.066367
| 10.717646
| 0
| 0
| 4.696574
| 1.109398
| 10.70287
| 0
| 8.145553
| 4.678938
| 0
| 0
| 0.307692
| 15
| 2
| 2
| 1
| 0
| 1
| 1
| 1
| 2
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 3
| 2.6958
| 62.7974
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC2=NC3=CC=CC=C3C(=C2C1)N
|
1,934
| 11.096862
| 11.096862
| 0.295603
| -1.574491
| 0.309935
| 290.272
| 272.128
| 290.111401
| 114
| 0
| 0.370427
| -0.47819
| 0.47819
| 0.370427
| 1.5
| 2.1
| 2.55
| 16.533006
| 9.933957
| 2.422443
| -2.375967
| 2.222527
| -2.597369
| 5.843634
| -0.147083
| 2.378283
| 3.036406
| 411.575821
| 15.447229
| 10.762158
| 10.762158
| 9.272963
| 5.906792
| 5.906792
| 4.429079
| 4.429079
| 2.860103
| 2.860103
| 1.876732
| 1.876732
| -1.68
| 17,420.921038
| 16.374585
| 6.659114
| 3.666866
| 114.196515
| 36.213429
| 12.207933
| 6.103966
| 11.666345
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.07602
| 13.468494
| 12.145807
| 34.752047
| 11.876485
| 0
| 5.316789
| 5.733667
| 37.381444
| 6.544756
| 11.835185
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 69.305057
| 14.325937
| 0
| 6.923737
| 11.835185
| 0
| 0
| 0
| 162.34
| 48.093356
| 24.908657
| 0
| 6.544756
| 0
| 6.07602
| 6.923737
| 0
| 0
| 5.316789
| 15.577058
| 5.037824
| 0
| 21.972627
| 40.480037
| 5.209088
| -2.526481
| -1.104815
| -4.792468
| 0.890854
| 0
| 0.636364
| 20
| 7
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 9
| 5
| 0
| 0
| 0
| 1
| -3.1002
| 65.2713
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)O
|
1,935
| 12.452033
| 12.452033
| 0.12671
| -0.12671
| 0.714958
| 373.254
| 356.118
| 372.058573
| 118
| 0
| 0.253102
| -0.350684
| 0.350684
| 0.253102
| 1.086957
| 1.782609
| 2.521739
| 79.918731
| 10.125552
| 2.130525
| -2.112427
| 2.24283
| -2.310497
| 9.103916
| 0.095228
| 2.52343
| 2.031977
| 878.976054
| 16.396977
| 13.006169
| 14.592165
| 11.058551
| 7.339776
| 8.132774
| 5.563658
| 6.417994
| 3.533924
| 4.173826
| 2.356964
| 2.801356
| -2.05
| 178,779.939514
| 15.830858
| 6.59858
| 3.327776
| 142.397504
| 10.216698
| 11.033401
| 0
| 0
| 5.90718
| 0
| 4.794537
| 9.967957
| 0
| 0
| 12.132734
| 54.290756
| 17.562232
| 16.596853
| 4.794537
| 43.903926
| 0
| 20.184655
| 0
| 0
| 27.184857
| 46.434373
| 0
| 0
| 5.316789
| 0
| 0
| 15.929944
| 47.959903
| 0
| 0
| 10.357989
| 40.870922
| 0
| 22.066803
| 0
| 58.12
| 0
| 4.794537
| 0
| 5.90718
| 17.624909
| 27.567578
| 0
| 6.066367
| 49.327089
| 31.21469
| 0
| 0.867795
| 3.493501
| 23.743837
| 2.925007
| 3.446393
| -0.12671
| 11.245404
| 0
| 1.37856
| 3.942878
| 0.235294
| 23
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 6
| 4
| 0
| 0
| 0
| 3
| 2.8369
| 95.6312
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCNC(=O)C1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)Br
|
1,936
| 11.518225
| 11.518225
| 0.273369
| -1.173317
| 0.445317
| 267.241
| 254.137
| 267.085521
| 102
| 0
| 0.296456
| -0.393568
| 0.393568
| 0.296456
| 1.263158
| 2.052632
| 2.736842
| 16.55087
| 10.031325
| 2.435481
| -2.129212
| 2.351263
| -2.319311
| 5.776884
| -0.022366
| 2.943194
| 2.060049
| 651.06323
| 13.56855
| 9.776559
| 9.776559
| 9.130229
| 5.802909
| 5.802909
| 4.4606
| 4.4606
| 3.364126
| 3.364126
| 2.363782
| 2.363782
| -1.74
| 35,227.092268
| 12.301818
| 4.422634
| 1.766797
| 106.238172
| 30.024402
| 29.932566
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 0
| 11.760295
| 18.450903
| 20.056445
| 11.033401
| 0
| 14.951936
| 0
| 24.415866
| 6.606882
| 28.441419
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 55.190299
| 4.736863
| 0
| 11.667418
| 17.318701
| 0
| 11.033401
| 0
| 131.46
| 36.582014
| 15.007592
| 0
| 5.516701
| 11.080152
| 0
| 12.524164
| 0
| 0
| 14.951936
| 9.84339
| 5.415026
| 0
| 20.663373
| 28.730968
| 0.827612
| 0
| 0
| -1.243286
| -0.393693
| 0
| 0.454545
| 19
| 5
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 6
| 5
| 8
| 2
| 0
| 1
| 1
| 3
| -1.5948
| 63.4278
| 0
| 3
| 3
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(O3)CO)O)O
|
1,937
| 11.372062
| 11.372062
| 0.322453
| -2.200049
| 0.293524
| 322.314
| 300.138
| 322.137616
| 128
| 0
| 0.364042
| -0.477256
| 0.477256
| 0.364042
| 1.5
| 2.090909
| 2.5
| 16.722215
| 9.881867
| 2.546216
| -2.456145
| 2.323567
| -2.674047
| 5.762123
| -0.302492
| 2.463497
| 3.143089
| 419.930437
| 17.076986
| 12.300163
| 12.300163
| 10.179576
| 6.658957
| 6.658957
| 5.136074
| 5.136074
| 3.570631
| 3.570631
| 2.372512
| 2.372512
| -1.3
| 42,512.570435
| 18.748309
| 7.309248
| 3.717125
| 126.364606
| 40.950292
| 12.207933
| 0
| 5.90718
| 5.787111
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 26.999113
| 18.249774
| 39.48891
| 11.876485
| 0
| 5.316789
| 5.733667
| 49.589376
| 13.654554
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 82.201966
| 19.0628
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 171.57
| 54.542124
| 30.015184
| 0
| 6.544756
| 0
| 7.109798
| 6.923737
| 0
| 0
| 5.316789
| 15.207393
| 10.130556
| 0
| 22.607732
| 41.513816
| 5.257908
| -4.225888
| -1.128403
| -6.340475
| 0.862958
| 1.071796
| 0.833333
| 22
| 7
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 8
| 6
| 10
| 6
| 0
| 1
| 1
| 1
| -3.2513
| 71.5453
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)OC)O
|
1,938
| 13.501921
| 13.501921
| 0.051433
| -1.274792
| 0.551857
| 394.508
| 360.236
| 394.235539
| 158
| 0
| 0.302603
| -0.45667
| 0.45667
| 0.302603
| 1.25
| 1.857143
| 2.392857
| 16.594863
| 9.414859
| 2.732905
| -2.676109
| 2.648308
| -2.774131
| 5.857161
| -0.320611
| 2.537811
| 2.240813
| 701.140547
| 21.284093
| 17.819949
| 17.819949
| 12.726669
| 10.125945
| 10.125945
| 10.286174
| 10.286174
| 7.729008
| 7.729008
| 6.771596
| 6.771596
| -1.24
| 703,189.229695
| 21.468419
| 6.378028
| 2.791694
| 166.834541
| 19.686781
| 11.384296
| 6.103966
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 6.578936
| 26.847232
| 32.104108
| 24.677455
| 23.72689
| 29.275855
| 11.75255
| 0
| 0
| 22.665793
| 90.318889
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 51.479606
| 19.0628
| 22.665793
| 60.804888
| 12.654956
| 0
| 0
| 0
| 93.06
| 52.734109
| 19.802129
| 0
| 17.619057
| 12.841643
| 0
| 6.923737
| 19.923495
| 20.771212
| 6.578936
| 9.473726
| 12.014934
| 0
| 25.410791
| 22.552861
| -3.443911
| -1.721912
| 0
| 0.128325
| 14.558911
| 0
| 0.818182
| 28
| 2
| 6
| 2
| 1
| 3
| 0
| 0
| 0
| 6
| 2
| 6
| 2
| 2
| 1
| 3
| 3
| 2.405
| 103.3856
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CCC(C2(C3C1(OC(CC3=O)(C)C=C)C)C)O)(C)C)O
|
1,939
| 11.719236
| 11.719236
| 0.042494
| -1.331951
| 0.415674
| 357.274
| 346.186
| 357.048466
| 132
| 0
| 0.336224
| -0.504239
| 0.504239
| 0.336224
| 1.230769
| 2
| 2.653846
| 16.697348
| 9.943654
| 2.302108
| -2.131449
| 2.495838
| -2.017184
| 6.217356
| -0.382503
| 3.074452
| 2.344423
| 1,121.377201
| 18.585057
| 13.307638
| 13.307638
| 12.434759
| 7.403448
| 7.403448
| 5.578927
| 5.578927
| 4.276382
| 4.276382
| 3.251022
| 3.251022
| -3.75
| 1,070,389.031571
| 15.758872
| 5.378699
| 2.000204
| 144.627328
| 24.423644
| 0
| 22.998047
| 6.792942
| 5.687386
| 5.969305
| 10.114318
| 4.794537
| 0
| 0
| 0
| 23.585325
| 16.838815
| 22.982784
| 34.141492
| 33.201588
| 0
| 0
| 0
| 0
| 13.90274
| 39.943238
| 0
| 22.998047
| 14.210589
| 5.687386
| 22.998047
| 0
| 35.008411
| 0
| 10.114318
| 10.357989
| 24.265468
| 0
| 21.544897
| 0
| 128.36
| 16.580003
| 25.12191
| 0
| 51.513114
| 5.386224
| 0
| 31.375266
| 0
| 0
| 0
| 14.210589
| 15.920883
| 0
| 22.693985
| 32.047448
| -0.711119
| -1.0885
| 5.28101
| 0
| -0.132034
| 1.32166
| 0.117647
| 26
| 2
| 9
| 0
| 1
| 1
| 3
| 0
| 3
| 7
| 2
| 9
| 3
| 0
| 0
| 0
| 4
| 3.0423
| 89.4075
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
|
1,940
| 9.229675
| 9.229675
| 0.360503
| -0.441121
| 0.688316
| 193.21
| 182.122
| 193.09636
| 74
| 0
| 0.164998
| -0.391558
| 0.391558
| 0.164998
| 1.5
| 2.285714
| 3
| 16.266004
| 10.382014
| 2.079472
| -2.046423
| 2.135506
| -2.107768
| 5.805016
| 0.174535
| 2.493974
| 2.524792
| 449.928407
| 10.129392
| 7.752576
| 7.752576
| 6.681541
| 4.275923
| 4.275923
| 3.177076
| 3.177076
| 1.890455
| 1.890455
| 1.31703
| 1.31703
| -1.69
| 2,092.44403
| 8.888473
| 3.224151
| 1.394998
| 80.420094
| 15.407295
| 11.844021
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 6.923737
| 0
| 18.976043
| 5.106527
| 16.981741
| 0
| 19.519035
| 0
| 19.57246
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 30.729529
| 6.544756
| 0
| 6.923737
| 12.65464
| 0
| 11.163878
| 0
| 89.85
| 6.103966
| 5.106527
| 0
| 0
| 23.526497
| 0
| 6.32732
| 17.818157
| 0
| 14.951936
| 5.733667
| 1.748056
| 0
| 11.954523
| 9.229675
| 6.83919
| 0.360503
| 0
| 2.545302
| 2.156085
| 0
| 0.375
| 14
| 3
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 2
| 6
| 2
| 0
| 0
| 0
| 2
| -0.2107
| 51.4162
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CN1C=NC2=C(N=CN=C21)N)O
|
1,941
| 11.117858
| 11.117858
| 0.168651
| -4.345296
| 0.226539
| 359.403
| 329.163
| 359.18616
| 138
| 0
| 0.334495
| -0.324064
| 0.334495
| 0.324064
| 1
| 1.541667
| 2.083333
| 31.190891
| 10.065509
| 2.181376
| -2.05525
| 2.327193
| -2.262568
| 7.52345
| -0.12963
| 2.409716
| 3.930265
| 527.098991
| 18.587576
| 15.041077
| 15.935504
| 11.098043
| 7.997156
| 9.79476
| 6.118819
| 7.764415
| 3.173446
| 3.872601
| 1.864312
| 2.303008
| -1.2
| 72,443.299929
| 22.8
| 12.203758
| 15.686427
| 144.339892
| 9.786823
| 6.16191
| 0
| 0
| 5.90718
| 7.595762
| 14.197174
| 5.480097
| 0
| 0
| 34.947374
| 53.378235
| 0
| 6.606882
| 23.983997
| 13.502942
| 0
| 5.480097
| 0
| 53.378235
| 12.768792
| 34.947374
| 0
| 0
| 5.480097
| 0
| 0
| 7.595762
| 28.462795
| 14.197174
| 0
| 53.378235
| 34.947374
| 0
| 0
| 0
| 95.86
| 19.664852
| 9.359585
| 0
| 6.606882
| 0
| 31.256391
| 11.146209
| 0
| 18.479854
| 32.923252
| 14.624412
| 10.612314
| 0
| 33.25143
| 0
| 5.858263
| -0.829342
| 0
| 9.438171
| 8.486683
| -4.345296
| 0.588235
| 24
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 7
| 11
| 0
| 0
| 0
| 0
| 3.6311
| 96.4188
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 1
| 0
|
CC(=CCCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C)C
|
1,942
| 12.328658
| 12.328658
| 0.014493
| -3.959619
| 0.67054
| 390.461
| 368.285
| 390.124943
| 144
| 0
| 0.318079
| -0.480265
| 0.480265
| 0.318079
| 1
| 1.592593
| 2.148148
| 32.233272
| 10.054576
| 2.209983
| -2.141529
| 2.243281
| -2.300892
| 7.892378
| -0.135185
| 2.539836
| 2.197243
| 960.339685
| 20.18987
| 15.36677
| 16.183267
| 12.597061
| 8.269701
| 9.752864
| 6.308894
| 8.012691
| 4.038493
| 5.744278
| 2.861826
| 4.285268
| -2.71
| 552,673.38992
| 20.600077
| 8.321562
| 5.381576
| 158.02087
| 10.423316
| 6.544756
| 0
| 15.930471
| 0
| 5.969305
| 9.589074
| 8.417797
| 4.722095
| 0
| 24.265468
| 55.157752
| 5.687386
| 11.316305
| 23.113399
| 27.587162
| 0
| 4.722095
| 0
| 32.087517
| 11.861545
| 58.652008
| 0
| 0
| 10.038883
| 5.687386
| 0
| 0
| 31.945566
| 26.033187
| 20.771212
| 22.253806
| 41.293686
| 0
| 0
| 0
| 112.57
| 22.537353
| 18.006871
| 0
| 17.223485
| 16.814289
| 11.126903
| 0
| 25.980209
| 35.9113
| 5.316789
| 5.106527
| 26.698189
| 0
| 22.945562
| 11.451621
| 3.254999
| -1.475297
| 10.695197
| 0.21328
| 4.426068
| -3.959619
| 0.263158
| 27
| 3
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 8
| 7
| 0
| 0
| 0
| 2
| 2.15596
| 102.253
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C
|
1,943
| 13.441118
| 13.441118
| 0.050094
| -0.619447
| 0.239437
| 558.675
| 520.371
| 558.272987
| 216
| 0
| 0.407165
| -0.480389
| 0.480389
| 0.407165
| 1.04878
| 1.780488
| 2.414634
| 16.566513
| 9.855407
| 2.332469
| -2.204033
| 2.425992
| -2.336934
| 5.907359
| -0.115618
| 3.738752
| 1.479668
| 1,448.535206
| 29.570339
| 23.977136
| 23.977136
| 19.535027
| 13.995499
| 13.995499
| 11.318971
| 11.318971
| 6.864202
| 6.864202
| 4.833963
| 4.833963
| -4.33
| 1,412,600,607.769564
| 29.647817
| 12.891721
| 8.331011
| 239.986118
| 24.894118
| 11.361298
| 5.42879
| 5.90718
| 5.946308
| 6.09324
| 9.589074
| 4.794537
| 0
| 0
| 61.540347
| 56.872492
| 42.47305
| 5.563451
| 23.849616
| 17.687806
| 0
| 5.316789
| 5.917906
| 64.394277
| 11.861545
| 105.48964
| 0
| 5.946308
| 16.062368
| 10.481923
| 5.946308
| 0
| 29.252754
| 15.952222
| 5.917906
| 74.823006
| 82.027399
| 0
| 0
| 0
| 117.87
| 17.612197
| 19.490139
| 0
| 47.647119
| 17.868455
| 17.547725
| 6.066367
| 38.970313
| 55.47398
| 10.633577
| 9.154014
| 11.07826
| 0
| 37.776631
| 16.417321
| 1.733567
| -0.752285
| 18.682823
| 4.859122
| 7.454561
| 0
| 0.363636
| 41
| 3
| 8
| 1
| 0
| 1
| 2
| 1
| 3
| 6
| 3
| 8
| 11
| 0
| 0
| 0
| 4
| 6.2529
| 158.2192
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(CC1=CC=CC=C1)C2=CC(=O)C(=C(O2)O)C(C3C=C3)C4=CC(=CC=C4)NC(=O)CCNC(=O)OC(C)(C)C
|
1,944
| 5.884523
| 5.884523
| 0.705177
| 0.705177
| 0.140114
| 588.756
| 548.436
| 588.321275
| 226
| 0
| 0.137989
| -0.49355
| 0.49355
| 0.137989
| 0.522727
| 0.909091
| 1.295455
| 16.479341
| 10.045831
| 2.105465
| -2.100352
| 2.298697
| -2.150496
| 5.882739
| 0.281333
| 3.655109
| 1.138586
| 1,684.763069
| 30.46768
| 25.930895
| 25.930895
| 21.40702
| 15.170138
| 15.170138
| 11.694014
| 11.694014
| 7.589386
| 7.589386
| 5.211457
| 5.211457
| -4.66
| 13,367,926,304.031836
| 29.413533
| 13.324307
| 7.099654
| 258.219811
| 29.241502
| 23.147833
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 12.132734
| 124.955639
| 24.216416
| 35.280567
| 9.473726
| 22.066803
| 0
| 29.735734
| 0
| 12.841643
| 54.493965
| 84.929139
| 0
| 45.401639
| 9.473726
| 0
| 11.499024
| 0
| 84.229698
| 0
| 0
| 12.841643
| 84.929139
| 0
| 55.969418
| 0
| 82.3
| 0
| 0
| 0
| 0
| 13.213764
| 93.399598
| 0
| 0
| 24.265468
| 108.622135
| 19.441683
| 11.769045
| 0
| 21.004376
| 0
| 8.139699
| 3.435929
| 28.92567
| 1.993298
| 3.435024
| 8.296959
| 0.277778
| 44
| 2
| 8
| 0
| 0
| 0
| 4
| 2
| 6
| 6
| 2
| 8
| 13
| 0
| 0
| 0
| 6
| 7.1012
| 179.3854
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 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
| 2
| 0
|
CN(C)CCCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)OCCCN(C)C
|
1,945
| 10.820724
| 10.820724
| 0.160147
| -4.701368
| 0.331622
| 336.237
| 319.101
| 336.072252
| 124
| 0
| 0.469405
| -0.505699
| 0.505699
| 0.469405
| 1.5
| 2.136364
| 2.636364
| 31.204462
| 10.080374
| 2.202941
| -2.162338
| 2.375338
| -2.389664
| 7.45805
| -0.140071
| 2.410075
| 2.968458
| 587.699945
| 16.913849
| 11.631261
| 12.525688
| 10.152884
| 6.088129
| 7.618425
| 4.41432
| 5.653673
| 2.824342
| 3.289791
| 1.614735
| 1.921995
| -1.55
| 40,101.245895
| 18.4989
| 7.633817
| 5.335288
| 125.186413
| 25.106405
| 11.791353
| 0
| 0
| 0
| 13.792002
| 19.619051
| 4.565048
| 0
| 0
| 0
| 6.923737
| 23.868503
| 18.907692
| 38.989738
| 13.792002
| 0
| 10.300767
| 0
| 26.117216
| 6.606882
| 23.017675
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 7.822697
| 48.708412
| 27.034971
| 6.923737
| 16.820831
| 6.196844
| 0
| 0
| 0
| 169.44
| 33.047607
| 14.466113
| 0
| 29.115099
| 0
| 0
| 13.120581
| 0
| 0
| 14.824514
| 19.999878
| 15.085968
| 0
| 32.07124
| 30.235107
| 0.619682
| -1.525763
| -1.246831
| 1.260363
| 0.173824
| -4.701368
| 0.454545
| 22
| 6
| 10
| 0
| 0
| 0
| 0
| 1
| 1
| 7
| 6
| 11
| 8
| 0
| 0
| 0
| 1
| -0.75998
| 72.8212
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=C1O)CNC(CO)C(=O)O)COP(=O)(O)O
|
1,946
| 12.036024
| 12.036024
| 0.070992
| -3.796985
| 0.810955
| 374.462
| 352.286
| 374.130028
| 138
| 0
| 0.318079
| -0.480265
| 0.480265
| 0.318079
| 1.038462
| 1.653846
| 2.230769
| 32.233271
| 9.891692
| 2.21226
| -2.335617
| 2.301673
| -2.326543
| 7.891325
| -0.135141
| 2.674095
| 1.620595
| 842.867676
| 18.570703
| 14.336457
| 15.152954
| 12.454327
| 8.569704
| 10.052867
| 6.384196
| 8.151149
| 4.691519
| 6.108664
| 3.272415
| 4.246965
| -2.38
| 806,934.885557
| 18.412249
| 7.884376
| 4.41695
| 153.063489
| 10.006437
| 6.544756
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 8.417797
| 4.722095
| 0
| 30.331835
| 48.588469
| 18.776899
| 4.895483
| 18.318862
| 21.679983
| 0
| 4.722095
| 0
| 23.655033
| 24.534179
| 60.160755
| 0
| 0
| 9.622005
| 5.687386
| 0
| 0
| 39.127899
| 14.817828
| 0
| 24.323001
| 59.492787
| 0
| 0
| 0
| 86.71
| 22.537353
| 13.212334
| 0
| 4.895483
| 5.917906
| 31.618542
| 17.696186
| 12.132734
| 6.066367
| 33.887473
| 5.106527
| 26.128825
| 0
| 12.854814
| 8.608132
| 2.353512
| -0.653887
| 17.091513
| 2.119505
| 1.211238
| -3.796985
| 0.315789
| 26
| 2
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 7
| 6
| 0
| 1
| 1
| 3
| 2.4335
| 99.8963
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NCC(=O)O
|
1,947
| 14.357911
| 14.357911
| 0.053997
| -0.559561
| 0.230924
| 448.376
| 421.16
| 447.120919
| 150
| 0
| 0.195472
| -0.493491
| 0.493491
| 0.195472
| 1.142857
| 1.857143
| 2.535714
| 79.918731
| 10.027546
| 2.144231
| -2.131475
| 2.207443
| -2.187602
| 9.102998
| 0.103026
| 2.674393
| 1.754256
| 776.671833
| 20.35516
| 16.295296
| 17.881292
| 13.507239
| 9.530455
| 10.323453
| 6.791263
| 7.706939
| 4.43526
| 4.963926
| 2.865558
| 3.12989
| -1.98
| 1,569,130.467326
| 22.310598
| 11.770666
| 7.208942
| 174.881242
| 9.636773
| 11.566733
| 5.783245
| 0
| 0
| 0
| 4.794537
| 4.390415
| 0
| 6.578936
| 34.847607
| 62.832274
| 22.647294
| 12.170333
| 13.921815
| 21.713189
| 0
| 4.89991
| 0
| 25.683286
| 26.744067
| 76.536369
| 0
| 5.749512
| 4.736863
| 4.390415
| 5.749512
| 15.929944
| 37.427221
| 0
| 5.817221
| 41.604727
| 59.592245
| 0
| 0
| 0
| 29.54
| 5.817221
| 9.184952
| 0
| 11.346696
| 17.919845
| 43.245519
| 12.132734
| 30.331835
| 6.07602
| 34.456461
| 4.736863
| 20.858246
| 3.323416
| 14.673873
| 0
| 0.507241
| -0.440538
| 11.302889
| 6.187784
| 6.249313
| 2.087777
| 0.347826
| 28
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 0
| 5
| 12
| 0
| 0
| 0
| 2
| 5.8762
| 115.6315
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
|
1,948
| 10.986373
| 10.986373
| 0.063325
| -4.227163
| 0.688772
| 245.171
| 233.075
| 245.045309
| 88
| 0
| 0.407516
| -0.44468
| 0.44468
| 0.407516
| 1.3125
| 1.9375
| 2.5
| 31.190907
| 10.223589
| 2.141432
| -2.071503
| 2.313684
| -2.246449
| 7.512307
| 0.140201
| 2.239087
| 2.285542
| 388.145635
| 12.018662
| 8.367351
| 9.261778
| 7.472145
| 4.463516
| 6.26112
| 3.061306
| 4.706902
| 1.64212
| 2.212176
| 0.941682
| 1.276753
| -1.36
| 3,036.201766
| 12.708306
| 5.649702
| 5.503714
| 92.402567
| 19.840475
| 12.892727
| 0
| 0
| 0
| 13.689002
| 4.565048
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 0
| 0
| 23.883272
| 13.689002
| 0
| 5.316789
| 0
| 6.606882
| 6.285845
| 35.895287
| 0
| 0
| 5.316789
| 4.794537
| 0
| 7.595762
| 22.165908
| 15.908793
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 95.86
| 19.974847
| 9.359585
| 0
| 6.606882
| 0
| 5.563451
| 0
| 24.265468
| 11.383156
| 0
| 14.523686
| 15.1642
| 0
| 27.97161
| 1.968576
| 0.799842
| 0
| 8.974567
| -1.576069
| 0.063325
| -4.227163
| 0.222222
| 16
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 4
| 0
| 0
| 0
| 1
| 1.048
| 56.6738
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)COC(=O)NCP(=O)(O)O
|
1,949
| 14.201561
| 14.201561
| 0.169647
| -6.1388
| 0.327002
| 564.555
| 535.323
| 564.215982
| 214
| 0
| 0.460863
| -0.360888
| 0.460863
| 0.360888
| 0.975
| 1.65
| 2.325
| 19.428627
| 9.96883
| 2.642163
| -2.300488
| 2.373257
| -2.583514
| 5.973169
| -0.269123
| 3.581364
| 1.565048
| 1,358.733801
| 29.078775
| 21.602868
| 21.602868
| 18.93489
| 12.795929
| 12.795929
| 9.781841
| 9.781841
| 7.165156
| 7.165156
| 5.022
| 5.022
| -3.8
| 731,730,514.417606
| 29.189171
| 11.747663
| 6.009688
| 226.654482
| 20.517465
| 6.041841
| 0
| 17.597604
| 0
| 12.098828
| 14.383612
| 0
| 21.952075
| 0
| 48.530937
| 43.503407
| 30.065347
| 12.083682
| 36.335687
| 28.500529
| 0
| 20.517465
| 0
| 55.907637
| 13.592428
| 71.92105
| 0
| 0
| 10.633577
| 21.952075
| 0
| 0
| 71.298271
| 27.225255
| 0
| 23.968546
| 60.794147
| 0
| 10.902925
| 0
| 94.3
| 54.242776
| 36.335687
| 0
| 18.52903
| 23.744568
| 5.563451
| 11.096753
| 31.31314
| 30.331835
| 15.617556
| 0
| 67.821352
| 0
| 43.429277
| 5.573194
| 1.736623
| -9.525744
| 11.777013
| -4.432186
| 0.198077
| 1.589061
| 0.392857
| 40
| 3
| 7
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 3
| 12
| 10
| 0
| 1
| 1
| 4
| 3.7836
| 137.6711
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)C(C(F)(F)F)(F)F
|
1,950
| 9.503819
| 9.503819
| 0.234954
| -0.93287
| 0.4713
| 152.031
| 146.991
| 152.946024
| 36
| 0
| null | null | null | null | 2
| 2.5
| 2.5
| null | null | null | null | null | null | null | null | 1.348588
| 2.831257
| 52.754888
| 4.991564
| 3.431852
| 5.144924
| 2.770056
| 1.458725
| 4.383122
| 0.805021
| 2.622008
| 0.262189
| 1.362372
| 0.117851
| 0.612372
| -0.010519
| 14.834467
| 5.989481
| 3.189902
| 3.989481
| 42.705452
| 0
| 0
| 0
| 0
| 0
| 41.968548
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.901065
| 20.926084
| 0
| 0
| 0
| 11.141399
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 20.926084
| 4.794537
| 0
| 0
| 0
| 11.141399
| 0
| 0
| 40.13
| 5.969305
| 9.901065
| 0
| 20.27602
| 0
| 0
| 0
| 0
| 5.822157
| 0
| 0
| 0
| 0.234954
| 9.503819
| 9.746875
| 0
| 0.931019
| 0
| 0
| 0
| 0
| 0.666667
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| -1.0931
| 21.432
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[Se]CC(=O)[O-]
|
1,951
| 9.614931
| 9.614931
| 0.297454
| -0.68287
| 0.57673
| 153.039
| 146.991
| 153.953301
| 36
| 0
| null | null | null | null | 2
| 2.5
| 2.5
| null | null | null | null | null | null | null | null | 1.348588
| 2.831257
| 52.754888
| 4.991564
| 3.470817
| 5.183889
| 2.770056
| 1.478208
| 4.402605
| 0.826751
| 2.643739
| 0.267813
| 1.391596
| 0.123475
| 0.641596
| -0.010519
| 14.834467
| 5.989481
| 3.189902
| 3.989481
| 42.705452
| 0
| 0
| 0
| 0
| 0
| 41.968548
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.901065
| 20.926084
| 0
| 0
| 0
| 11.141399
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.032611
| 4.794537
| 0
| 0
| 0
| 11.141399
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 20.27602
| 0
| 0
| 0
| 5.822157
| 0
| 5.106527
| 0
| 0.297454
| 9.614931
| 8.283264
| 0
| 1.221019
| 0
| 0
| 0
| 0
| 0.666667
| 6
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0.2416
| 24.0608
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[Se]CC(=O)O
|
1,952
| 9.520694
| 9.520694
| 0.233796
| -0.90287
| 0.531742
| 200.671
| 195.631
| 202.935727
| 36
| 0
| null | null | null | null | 2
| 2.5
| 2.5
| null | null | null | null | null | null | null | null | 1.348588
| 2.831257
| 52.754888
| 4.991564
| 3.431852
| 5.762216
| 2.770056
| 1.458725
| 5.436906
| 0.805021
| 3.276746
| 0.262189
| 1.758815
| 0.117851
| 0.790569
| 0.25961
| 14.834467
| 6.25961
| 3.449739
| 4.25961
| 46.62782
| 0
| 0
| 0
| 0
| 0
| 46.23389
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.901065
| 26.892381
| 0
| 0
| 0
| 9.440445
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 26.892381
| 4.794537
| 0
| 0
| 0
| 9.440445
| 0
| 0
| 40.13
| 5.969305
| 9.901065
| 0
| 20.923075
| 4.468765
| 0
| 0
| 0
| 4.97168
| 0
| 0
| 0.310556
| -0.233796
| 11.452083
| 9.520694
| 0
| -0.90287
| 0
| 0
| 0
| 0
| 0.666667
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| -1.0931
| 21.432
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[Te]CC(=O)[O-]
|
1,953
| 9.631806
| 9.631806
| 0.171296
| -0.65287
| 0.650487
| 201.679
| 195.631
| 203.943004
| 36
| 0
| null | null | null | null | 2
| 2.5
| 2.5
| null | null | null | null | null | null | null | null | 1.348588
| 2.831257
| 52.754888
| 4.991564
| 3.470817
| 5.801181
| 2.770056
| 1.478208
| 5.456389
| 0.826751
| 3.298476
| 0.267813
| 1.796543
| 0.123475
| 0.828297
| 0.25961
| 14.834467
| 6.25961
| 3.449739
| 4.25961
| 46.62782
| 0
| 0
| 0
| 0
| 0
| 46.23389
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.901065
| 26.892381
| 0
| 0
| 0
| 9.440445
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.998908
| 4.794537
| 0
| 0
| 0
| 9.440445
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 20.923075
| 4.468765
| 0
| 0
| 0
| 4.97168
| 0
| 5.106527
| 0.421667
| -0.171296
| 11.603194
| 7.945972
| 0
| -0.65287
| 0
| 0
| 0
| 0
| 0.666667
| 6
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0.2416
| 24.0608
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[Te]CC(=O)O
|
1,954
| 11.89116
| 11.89116
| 0.023982
| -4.682981
| 0.301644
| 363.31
| 345.166
| 363.098407
| 132
| 0
| 0.407997
| -0.444667
| 0.444667
| 0.407997
| 1.16
| 1.76
| 2.28
| 31.191056
| 10.11825
| 2.321556
| -2.200156
| 2.494448
| -2.288337
| 7.51709
| 0.136748
| 2.576766
| 2.083574
| 789.177303
| 18.449383
| 13.124345
| 14.018773
| 11.769876
| 7.239326
| 8.920872
| 5.23338
| 6.927961
| 3.341099
| 4.44104
| 2.082994
| 2.917094
| -2.67
| 287,237.267296
| 18.665557
| 7.935878
| 5.424715
| 143.849845
| 25.574142
| 12.442502
| 5.782929
| 0
| 0
| 13.689002
| 9.974332
| 4.794537
| 0
| 0
| 54.597304
| 11.126903
| 5.563451
| 0
| 23.883272
| 19.524622
| 5.409284
| 5.316789
| 5.733667
| 12.389811
| 0
| 71.287658
| 0
| 0
| 11.050456
| 4.794537
| 0
| 7.595762
| 21.715683
| 15.908793
| 5.409284
| 22.473284
| 54.597304
| 0
| 0
| 0
| 145.73
| 19.471932
| 19.146409
| 0
| 18.005953
| 5.563451
| 5.563451
| 24.265468
| 24.265468
| 6.066367
| 5.316789
| 15.879814
| 16.707322
| 0
| 30.925906
| 9.50312
| 6.666334
| -1.730286
| 14.55788
| -0.95109
| -0.023982
| -4.682981
| 0.125
| 25
| 6
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 5
| 9
| 6
| 0
| 0
| 0
| 2
| 2.07337
| 92.0059
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)COC(=O)NC(C2=CC=C(C=C2)C(=N)N)P(=O)(O)O
|
1,955
| 12.782165
| 12.782165
| 0.116399
| -0.63504
| 0.596208
| 381.48
| 354.264
| 381.216475
| 148
| 0
| 0.242371
| -0.383186
| 0.383186
| 0.242371
| 1.142857
| 1.892857
| 2.642857
| 16.162325
| 10.051183
| 2.353939
| -2.264836
| 2.187991
| -2.517372
| 5.900147
| -0.138897
| 3.217197
| 1.469861
| 768.880114
| 19.769374
| 15.881768
| 15.881768
| 13.647867
| 9.66522
| 9.66522
| 6.939567
| 6.939567
| 4.887841
| 4.887841
| 3.451517
| 3.451517
| -2.93
| 3,285,247.443352
| 19.821203
| 9.846434
| 5.294389
| 164.874228
| 21.267154
| 6.041841
| 0
| 11.814359
| 0
| 0
| 14.573053
| 0
| 0
| 0
| 30.331835
| 36.95865
| 37.715343
| 6.041841
| 9.589074
| 17.501746
| 0
| 15.200677
| 5.733667
| 31.346147
| 24.951058
| 60.421708
| 0
| 0
| 16.367245
| 5.687386
| 0
| 0
| 53.416199
| 16.009896
| 0
| 18.405095
| 54.858257
| 0
| 0
| 0
| 100.35
| 12.083682
| 9.589074
| 0
| 11.814359
| 32.475912
| 17.671659
| 0
| 17.293597
| 42.464569
| 15.617556
| 5.733667
| 0
| 0
| 30.951148
| 6.131393
| 8.111278
| -0.272497
| 12.367839
| 5.38309
| 1.661083
| 0
| 0.380952
| 28
| 4
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 3
| 7
| 8
| 0
| 1
| 1
| 3
| 1.1707
| 108.5928
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NCCNC3=CC=NC=C3
|
1,956
| 10.091404
| 10.091404
| 0.300633
| -0.917319
| 0.503876
| 375.17
| 361.058
| 375.019223
| 102
| 0
| 0.146425
| -0.388719
| 0.388719
| 0.146425
| 1.315789
| 2.052632
| 2.684211
| 126.912704
| 10.17579
| 2.408228
| -2.181066
| 2.348453
| -2.353867
| 14.111979
| 0.018745
| 2.833831
| 2.143798
| 630.818225
| 13.731686
| 9.939941
| 12.09744
| 9.002908
| 5.886176
| 6.964925
| 4.789913
| 5.952103
| 3.646177
| 4.464083
| 2.631621
| 3.449225
| -0.97
| 28,698.208836
| 13.033562
| 4.544835
| 1.897268
| 122.320462
| 26.247489
| 23.896326
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 29.011692
| 15.808867
| 17.532031
| 10.213055
| 39.442135
| 0
| 14.535057
| 5.733667
| 30.712436
| 5.733667
| 16.094346
| 0
| 0
| 11.467335
| 5.817863
| 0
| 22.590871
| 42.997885
| 0
| 3.570182
| 12.462662
| 12.524164
| 0
| 11.033401
| 0
| 123.21
| 18.249774
| 10.213055
| 0
| 6.041841
| 17.885862
| 8.956406
| 6.32732
| 0
| 10.763943
| 32.558828
| 11.467335
| 2.739316
| 2.152403
| 8.194404
| 20.643924
| 12.301859
| 0.407855
| -0.736471
| 1.91671
| 0
| 0
| 0.454545
| 19
| 6
| 7
| 1
| 0
| 1
| 0
| 2
| 2
| 7
| 4
| 8
| 1
| 1
| 0
| 1
| 3
| -0.388
| 78.3004
| 0
| 2
| 2
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C1N2C=C(C3=C(N=CN=C32)N)I)O)O)N
|
1,957
| 13.148254
| 13.148254
| 0.040675
| -1.06144
| 0.345149
| 523.63
| 486.334
| 523.268236
| 204
| 0
| 0.339674
| -0.477525
| 0.477525
| 0.339674
| 1.210526
| 2
| 2.684211
| 16.712874
| 9.749025
| 2.5226
| -2.532044
| 2.477635
| -2.579841
| 6.055036
| -0.355301
| 3.565096
| 1.386761
| 1,317.317377
| 27.189505
| 22.614949
| 22.614949
| 18.129867
| 13.498522
| 13.498522
| 11.119066
| 11.119066
| 8.540223
| 8.540223
| 6.269218
| 6.269218
| -3.17
| 401,684,213.879233
| 26.43764
| 10.186049
| 4.622163
| 221.844826
| 29.298171
| 11.080152
| 23.0441
| 0
| 0
| 5.969305
| 4.794537
| 9.778516
| 0
| 0
| 27.694949
| 48.942924
| 31.501149
| 30.010069
| 28.586479
| 28.539657
| 0
| 9.967957
| 23.671624
| 71.373279
| 12.364461
| 47.610415
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 51.869751
| 15.894548
| 23.671624
| 73.694591
| 34.879463
| 0
| 11.099721
| 0
| 126.68
| 11.756416
| 14.695602
| 0
| 47.226253
| 34.792581
| 19.262465
| 0
| 31.443617
| 12.990104
| 36.055957
| 13.890877
| 19.563772
| 0
| 32.679531
| 12.678505
| 1.928216
| -1.107543
| 7.04839
| 4.221445
| 8.392854
| 1.678163
| 0.551724
| 38
| 3
| 9
| 0
| 2
| 2
| 1
| 2
| 3
| 7
| 3
| 9
| 7
| 0
| 2
| 2
| 5
| 5.5298
| 142.3262
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC
|
1,958
| 12.1066
| 12.1066
| 0.207626
| -3.554429
| 0.898011
| 284.768
| 271.664
| 284.038626
| 96
| 0
| 0.240725
| -0.329169
| 0.329169
| 0.240725
| 1.111111
| 1.777778
| 2.5
| 35.495692
| 10.12419
| 2.162877
| -2.090362
| 2.276908
| -2.288025
| 7.893375
| 0.582878
| 2.362021
| 2.618793
| 670.831788
| 13.173362
| 9.558375
| 11.1308
| 8.559679
| 5.430399
| 7.291527
| 3.777555
| 5.92013
| 2.554802
| 4.40358
| 1.748168
| 3.253017
| -1.14
| 11,758.139224
| 13.295388
| 5.237014
| 2.48984
| 110.796747
| 5.733667
| 0
| 0
| 10.023291
| 0
| 0
| 0
| 13.139892
| 0
| 0
| 35.866408
| 12.132734
| 28.884595
| 4.895483
| 8.417797
| 32.396679
| 0
| 4.722095
| 5.733667
| 4.895483
| 13.089513
| 41.420836
| 0
| 0
| 10.455762
| 0
| 0
| 11.60094
| 21.50731
| 10.023291
| 0
| 0
| 41.293686
| 5.022633
| 10.772448
| 0
| 72.19
| 10.023291
| 8.417797
| 0
| 17.984996
| 10.408858
| 5.386224
| 0
| 36.398202
| 0
| 4.722095
| 17.334607
| 26.653903
| 6.048217
| 0.218472
| 1.854339
| 5.302481
| 0
| 10.209121
| 0
| 0.46234
| -3.554429
| 0.166667
| 18
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 6
| 4
| 0
| 0
| 0
| 2
| 1.7302
| 73.2009
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCN
|
1,959
| 10.409845
| 10.409845
| 0.031461
| -0.168283
| 0.728086
| 329.44
| 302.224
| 329.199094
| 130
| 0
| 0.160643
| -0.504253
| 0.504253
| 0.160643
| 1.041667
| 1.666667
| 2.25
| 16.502072
| 9.473441
| 2.554044
| -2.597766
| 2.628119
| -2.539166
| 5.507717
| -0.164838
| 2.558892
| 1.526801
| 635.808749
| 16.474327
| 14.078332
| 14.078332
| 11.576449
| 9.469845
| 9.469845
| 8.834197
| 8.834197
| 7.345315
| 7.345315
| 6.776171
| 6.776171
| -1.26
| 478,448.916489
| 15.030961
| 5.11927
| 2.053119
| 142.559172
| 20.683585
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 73.323457
| 18.52903
| 12.207933
| 14.949918
| 0
| 0
| 0
| 28.902376
| 57.153684
| 6.544756
| 23.259637
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 22.861778
| 11.157685
| 23.168709
| 55.755799
| 12.132734
| 0
| 0
| 0
| 75.71
| 0
| 10.213055
| 0
| 29.121947
| 12.965578
| 28.880621
| 38.52493
| 6.066367
| 6.066367
| 0
| 10.47053
| 6.524026
| 0
| 0
| 20.342353
| 8.063775
| 2.611761
| 3.405806
| 8.718865
| 0.416747
| 0
| 0.7
| 24
| 4
| 4
| 4
| 1
| 5
| 1
| 0
| 1
| 4
| 3
| 4
| 2
| 4
| 0
| 4
| 6
| 3.2553
| 90.749
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN
|
1,960
| 5.484907
| 5.484907
| 0.546487
| 0.546487
| 0.717877
| 164.208
| 152.112
| 164.094963
| 64
| 0
| 0.137158
| -0.490353
| 0.490353
| 0.137158
| 1.666667
| 2.583333
| 3.166667
| 16.478702
| 10.104614
| 2.157334
| -2.266447
| 2.086723
| -2.461961
| 5.149637
| 0.216668
| 2.035256
| 1.791635
| 233.543668
| 8.225768
| 6.863534
| 6.863534
| 5.94949
| 4.211939
| 4.211939
| 2.939454
| 2.939454
| 2.011396
| 2.011396
| 1.120009
| 1.120009
| -1.09
| 659.422857
| 7.553505
| 3.538945
| 1.737959
| 71.768396
| 10.053652
| 12.356394
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 0
| 25.098312
| 12.238684
| 6.196844
| 4.736863
| 0
| 0
| 10.300767
| 0
| 12.462662
| 13.151638
| 24.526421
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 24.177458
| 0
| 0
| 6.420822
| 24.526421
| 0
| 0
| 0
| 34.15
| 0
| 0
| 0
| 0
| 6.041841
| 18.90115
| 6.420822
| 12.393687
| 12.132734
| 10.300767
| 4.736863
| 5.484907
| 0
| 3.961059
| 3.270313
| 0
| 0.852963
| 4.347282
| 4.70177
| 1.881706
| 0
| 0.444444
| 12
| 1
| 3
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 1
| 3
| 3
| 0
| 1
| 1
| 2
| 0.8223
| 46.1397
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNC1COC2=CN=CC=C2
|
1,961
| 9.573618
| 9.573618
| 0.211813
| -0.211813
| 0.762723
| 359.216
| 347.12
| 358.038816
| 120
| 0
| 0.162988
| -0.388343
| 0.388343
| 0.162988
| 1.041667
| 1.875
| 2.666667
| 35.496784
| 10.001098
| 2.232588
| -2.136441
| 2.297905
| -2.095984
| 6.359503
| 0.268397
| 2.925599
| 2.012481
| 964.974438
| 16.681434
| 12.447662
| 13.95952
| 11.685872
| 7.324552
| 8.080481
| 5.332131
| 6.175767
| 3.900706
| 4.465392
| 2.847965
| 3.245304
| -2.21
| 495,058.1323
| 15.325447
| 6.015705
| 2.414884
| 147.757557
| 5.106527
| 13.151638
| 11.648809
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 10.197364
| 41.400981
| 24.265468
| 21.17217
| 11.399071
| 5.106527
| 28.913565
| 0
| 14.764463
| 4.992405
| 13.151638
| 0
| 75.285548
| 0
| 5.687386
| 0
| 0
| 0
| 23.20188
| 25.582676
| 13.151638
| 0
| 22.775712
| 47.456974
| 10.045267
| 5.687386
| 0
| 63.3
| 0
| 5.106527
| 0
| 6.606882
| 28.238832
| 22.525974
| 0
| 6.066367
| 40.965302
| 10.197364
| 28.194285
| 1.818459
| 12.591661
| 4.6943
| 18.948481
| 3.211022
| 1.119312
| 13.050943
| 0
| 0.121377
| 0
| 0.117647
| 24
| 1
| 5
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 1
| 7
| 2
| 0
| 0
| 0
| 4
| 3.4174
| 93.0868
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CO
|
1,962
| 12.440013
| 12.440013
| 0.065959
| -0.604444
| 0.718734
| 316.353
| 296.193
| 316.131074
| 122
| 0
| 0.342311
| -0.5078
| 0.5078
| 0.342311
| 1.217391
| 2
| 2.782609
| 16.543995
| 9.739255
| 2.348921
| -2.342908
| 2.369566
| -2.348552
| 5.967293
| -0.123393
| 2.453068
| 2.003111
| 676.234673
| 16.560113
| 12.989051
| 12.989051
| 10.952397
| 7.906114
| 7.906114
| 6.38303
| 6.38303
| 4.820912
| 4.820912
| 3.657449
| 3.657449
| -2.3
| 142,506.06865
| 15.590178
| 6.065822
| 3.088856
| 134.1345
| 14.949918
| 28.949686
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 12.15204
| 43.231011
| 18.90801
| 0
| 24.538992
| 17.82857
| 0
| 0
| 11.835812
| 38.71099
| 0
| 29.335657
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 28.069571
| 9.5314
| 11.835812
| 48.528464
| 18.208754
| 0
| 6.07602
| 0
| 83.83
| 5.969305
| 19.802129
| 0
| 40.785499
| 24.825916
| 12.487189
| 6.066367
| 6.07602
| 12.999757
| 0
| 4.736863
| 5.552875
| 0
| 24.170715
| 19.627413
| 0.482891
| -0.462673
| 2.550633
| 5.737059
| 1.841087
| 0
| 0.444444
| 23
| 2
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 2
| 5
| 0
| 1
| 0
| 1
| 3
| 3.0454
| 84.1381
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 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
|
CC1C2CCC(=O)CC2CC=CC3=C(C(=CC(=C3)O)O)C(=O)O1
|
1,963
| 13.14381
| 13.14381
| 0.017714
| -1.31144
| 0.441922
| 522.622
| 486.334
| 522.260959
| 204
| 0
| 0.197624
| -0.544647
| 0.544647
| 0.197624
| 1.210526
| 2
| 2.684211
| 16.712874
| 9.749025
| 2.522444
| -2.532045
| 2.477559
| -2.579842
| 6.045601
| -0.355303
| 3.565096
| 1.386761
| 1,317.317377
| 27.189505
| 22.575983
| 22.575983
| 18.129867
| 13.479039
| 13.479039
| 11.101371
| 11.101371
| 8.530481
| 8.530481
| 6.259357
| 6.259357
| -3.17
| 401,684,213.879233
| 26.43764
| 10.186049
| 4.622163
| 221.844826
| 34.092709
| 5.516701
| 23.0441
| 0
| 0
| 0
| 4.794537
| 4.983979
| 0
| 0
| 27.694949
| 48.942924
| 37.188536
| 35.855439
| 28.586479
| 28.539657
| 0
| 9.967957
| 23.671624
| 71.373279
| 12.364461
| 47.610415
| 0
| 0
| 10.423316
| 5.687386
| 0
| 0
| 46.763223
| 15.894548
| 23.671624
| 73.694591
| 34.879463
| 0
| 11.099721
| 0
| 129.51
| 11.756416
| 14.695602
| 0
| 52.742954
| 29.27588
| 19.262465
| 0
| 31.443617
| 12.990104
| 36.055957
| 13.890877
| 19.515384
| 0
| 32.52007
| 14.693952
| 1.64766
| -1.432867
| 6.973246
| 4.149798
| 8.365706
| 1.650385
| 0.551724
| 38
| 2
| 9
| 0
| 2
| 2
| 1
| 2
| 3
| 8
| 2
| 9
| 7
| 0
| 2
| 2
| 5
| 4.1951
| 139.6974
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC
|
1,964
| 17.24454
| 17.24454
| 0.100291
| -4.563478
| 0.075596
| 830.978
| 774.53
| 830.429088
| 322
| 0
| 0.322008
| -0.359309
| 0.359309
| 0.322008
| 0.583333
| 0.95
| 1.316667
| 19.285966
| 9.861597
| 2.618448
| -2.422135
| 2.360641
| -2.709919
| 5.88089
| -0.316457
| 3.217352
| 1.635431
| 1,834.951709
| 44.036594
| 34.757037
| 34.757037
| 28.398812
| 19.744279
| 19.744279
| 15.547534
| 15.547534
| 10.012655
| 10.012655
| 6.44443
| 6.44443
| -6
| 5,602,998,896,101.276
| 46.686981
| 21.313504
| 12.748798
| 349.355451
| 41.280029
| 18.125522
| 0
| 11.814359
| 5.787111
| 17.984758
| 19.557031
| 9.589074
| 8.78083
| 0
| 100.491354
| 60.069827
| 26.489031
| 30.51921
| 38.172034
| 23.876588
| 0
| 41.034931
| 11.835812
| 89.503108
| 14.095344
| 131.970319
| 0
| 0
| 21.267154
| 18.369904
| 0
| 0
| 103.829767
| 35.52023
| 11.835812
| 50.209708
| 109.45556
| 0
| 0
| 0
| 189.12
| 84.431047
| 29.391204
| 8.78083
| 13.089513
| 22.514759
| 0
| 23.895163
| 137.150509
| 0
| 31.235111
| 0
| 34.489079
| 0
| 65.528894
| 33.566936
| 1.882391
| -11.680143
| 18.21188
| 2.097971
| 6.74039
| 2.995934
| 0.409091
| 60
| 6
| 14
| 0
| 0
| 0
| 2
| 2
| 4
| 8
| 6
| 16
| 19
| 0
| 0
| 0
| 4
| 4.28
| 221.9924
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
|
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)(F)F)(O)O)NC(=O)N(C)CC4=CC=CC=N4
|
1,965
| 12.282245
| 12.282245
| 0.00573
| -0.078798
| 0.461469
| 326.436
| 300.228
| 326.188195
| 128
| 0
| 0.185014
| -0.383656
| 0.383656
| 0.185014
| 0.708333
| 1.25
| 1.875
| 16.249368
| 9.836524
| 2.264366
| -2.178506
| 2.268703
| -2.201762
| 6.240394
| -0.116145
| 2.583725
| 2.312516
| 669.343093
| 17.949383
| 14.920564
| 14.920564
| 11.502106
| 8.492243
| 8.492243
| 5.937683
| 5.937683
| 4.222196
| 4.222196
| 2.557944
| 2.557944
| -2.1
| 168,768.897765
| 19.945662
| 10.632712
| 5.836142
| 144.768785
| 5.106527
| 6.606882
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 17.761303
| 5.920434
| 46.454498
| 41.554883
| 0
| 14.695602
| 11.56649
| 0
| 0
| 0
| 65.716963
| 6.606882
| 22.292418
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 23.279899
| 9.589074
| 23.681737
| 65.716963
| 22.292418
| 0
| 0
| 0
| 54.37
| 0
| 9.589074
| 0
| 18.173372
| 28.71324
| 38.52493
| 0
| 20.771212
| 0
| 23.681737
| 5.106527
| 0
| 0
| 24.361377
| 8.511361
| 2.455716
| 11.764531
| 0
| 5.773269
| 5.133746
| 0
| 0.52381
| 24
| 1
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 1
| 3
| 6
| 0
| 0
| 0
| 1
| 3.5209
| 96.0448
| 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
| 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
| 4
| 0
|
CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
|
1,966
| 12.534219
| 12.534219
| 0.016944
| -5.480479
| 0.105756
| 717.415
| 687.175
| 717.096188
| 256
| 0
| 0.480708
| -0.400606
| 0.480708
| 0.400606
| 0.891304
| 1.521739
| 2.152174
| 31.270443
| 10.114895
| 2.505303
| -2.279121
| 2.605903
| -2.397097
| 7.607618
| -0.06521
| 3.600166
| 1.203226
| 1,637.118985
| 33.603719
| 23.164013
| 25.847295
| 21.444909
| 13.028727
| 17.549914
| 10.095956
| 14.331747
| 6.820348
| 9.940032
| 4.790252
| 7.427065
| -2.4
| 8,407,310,752.478991
| 34.921411
| 13.247033
| 7.826971
| 257.59793
| 60.734199
| 48.467819
| 23.920842
| 0
| 0
| 23.468091
| 18.138341
| 28.64708
| 4.310631
| 0
| 6.07602
| 0
| 24.517771
| 19.541084
| 75.943972
| 40.449832
| 0
| 24.418945
| 5.733667
| 55.500422
| 18.947431
| 36.827609
| 0
| 0
| 11.467335
| 5.817863
| 0
| 23.468091
| 115.377637
| 41.050744
| 0
| 12.648723
| 36.827609
| 0
| 11.163878
| 0
| 347.08
| 85.761456
| 48.588373
| 0
| 16.981741
| 12.117861
| 17.22174
| 17.29982
| 6.07602
| 0
| 19.262567
| 34.512302
| 67.194095
| 0
| 52.0286
| 31.418455
| 12.047826
| -0.04616
| 0
| -5.308457
| -1.936258
| -16.148101
| 0.55
| 46
| 11
| 23
| 0
| 3
| 3
| 0
| 2
| 2
| 19
| 9
| 26
| 12
| 0
| 2
| 2
| 5
| -2.1385
| 147.7499
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C=CN(C=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
|
1,967
| 7.251379
| 7.251379
| 0.068887
| -0.840556
| 0.303775
| 198.274
| 180.13
| 198.159295
| 80
| 0
| 0.132077
| -0.385563
| 0.385563
| 0.132077
| 0.857143
| 1.071429
| 1.214286
| 15.207656
| 10.051741
| 2.250568
| -2.204072
| 2.145862
| -2.384246
| 5.871456
| 0.556927
| 2.005638
| 4.758852
| 247.556092
| 11.568914
| 9.049128
| 9.049128
| 6.093858
| 4.224564
| 4.224564
| 4.145384
| 4.145384
| 1.868253
| 1.868253
| 0.357735
| 0.357735
| -1.46
| 539.516491
| 12.54
| 3.729646
| 3.118015
| 83.791107
| 11.467335
| 22.74909
| 0
| 0
| 0
| 0
| 10.818567
| 0
| 10.2285
| 0
| 0
| 27.694949
| 0
| 0
| 0
| 11.67124
| 10.818567
| 0
| 21.695835
| 38.772799
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 22.74909
| 0
| 10.818567
| 27.694949
| 10.2285
| 0
| 0
| 0
| 124.46
| 11.077851
| 0
| 0
| 11.67124
| 0
| 0
| 0
| 27.694949
| 0
| 10.2285
| 22.285902
| 0
| 0
| 0
| 22.309054
| 8.959476
| -0.137774
| 0
| 0
| 6.702577
| 0
| 0.75
| 14
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 4
| 0
| 0
| 0
| 0
| 0.86774
| 56.8422
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(=N)N)N=NC(C)(C)C(=N)N
|
1,968
| 11.868275
| 11.868275
| 0.396864
| -1.372824
| 0.352386
| 399.411
| 378.243
| 399.165502
| 152
| 0
| 0.251309
| -0.398729
| 0.398729
| 0.251309
| 1.206897
| 1.965517
| 2.689655
| 16.559677
| 10.111011
| 2.470616
| -2.160233
| 2.319689
| -2.408406
| 5.830882
| -0.136607
| 3.286517
| 1.58742
| 1,022.726461
| 20.543241
| 15.557738
| 15.557738
| 13.990402
| 8.983172
| 8.983172
| 6.684146
| 6.684146
| 4.81571
| 4.81571
| 3.237029
| 3.237029
| -3.28
| 5,618,130.167278
| 19.054564
| 7.621059
| 3.461
| 165.100151
| 31.317162
| 18.535253
| 29.313608
| 0
| 5.90718
| 0
| 9.361637
| 14.951936
| 0
| 0
| 12.132734
| 17.696186
| 19.279815
| 6.32732
| 19.744455
| 28.576307
| 0
| 24.835824
| 0
| 31.084557
| 18.098128
| 42.48356
| 0
| 0
| 16.367245
| 11.505249
| 0
| 0
| 60.998841
| 16.076157
| 0
| 11.791353
| 36.920108
| 0
| 11.163878
| 0
| 160.44
| 30.44698
| 15.007592
| 0
| 0
| 29.213883
| 5.563451
| 24.269412
| 0
| 24.265468
| 25.585513
| 10.47053
| 7.064197
| 0
| 24.641934
| 26.136761
| 8.261363
| -0.022767
| 7.437809
| -2.112795
| 0.499272
| 1.427559
| 0.333333
| 29
| 6
| 11
| 0
| 1
| 1
| 1
| 2
| 3
| 10
| 5
| 11
| 5
| 0
| 1
| 1
| 4
| -0.6142
| 103.4944
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
|
1,969
| 9.257136
| 9.257136
| 0.162245
| 0.162245
| 0.72723
| 286.339
| 268.195
| 286.154209
| 110
| 0
| 0.223613
| -0.395763
| 0.395763
| 0.223613
| 1.333333
| 2.190476
| 2.904762
| 16.25102
| 10.104011
| 2.256736
| -2.12769
| 2.322544
| -2.099853
| 5.841249
| 0.244414
| 3.007395
| 1.733957
| 704.797299
| 14.396977
| 11.605947
| 11.605947
| 10.241515
| 7.301057
| 7.301057
| 5.803681
| 5.803681
| 4.098384
| 4.098384
| 2.792124
| 2.792124
| -2.15
| 128,289.443049
| 12.580124
| 4.696424
| 2.229317
| 121.458344
| 20.724083
| 0
| 16.981741
| 5.948339
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 12.15204
| 19.262465
| 18.566629
| 12.369161
| 5.106527
| 22.93008
| 0
| 19.519035
| 5.917906
| 31.346147
| 17.657338
| 18.47936
| 0
| 0
| 11.050456
| 11.766202
| 0
| 0
| 37.274285
| 0
| 5.917906
| 25.304306
| 18.47936
| 0
| 11.163878
| 0
| 101.88
| 0
| 5.106527
| 0
| 24.514968
| 6.041841
| 36.244206
| 0
| 6.32732
| 10.64312
| 26.344744
| 5.733667
| 2.011519
| 0
| 13.083932
| 12.615719
| 7.349731
| 1.183531
| 0.646315
| 9.104056
| 0.171863
| 0
| 0.5
| 21
| 4
| 7
| 2
| 0
| 2
| 0
| 2
| 2
| 7
| 3
| 7
| 4
| 1
| 0
| 1
| 4
| 1.0923
| 79.7499
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
|
1,970
| 12.613219
| 12.613219
| 0.107125
| -2.325406
| 0.173524
| 924.091
| 850.507
| 923.48785
| 368
| 0
| 0.311304
| -0.480883
| 0.480883
| 0.311304
| 0.661538
| 1.230769
| 1.815385
| 16.70564
| 9.82419
| 2.506772
| -2.449457
| 2.379618
| -2.614156
| 5.714545
| -0.308158
| 3.214649
| 1.859385
| 1,665.867991
| 48.431782
| 37.578252
| 37.578252
| 30.615496
| 22.317848
| 22.317848
| 17.567623
| 17.567623
| 12.022113
| 12.022113
| 7.969376
| 7.969376
| -3.44
| 26,476,904,546,009.152
| 55.885941
| 27.391766
| 18.637568
| 380.535561
| 80.852921
| 18.125839
| 12.077138
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 98.911756
| 33.109939
| 37.519099
| 79.606293
| 84.708328
| 11.938611
| 0
| 0
| 23.487386
| 176.532064
| 0
| 85.064281
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 165.580954
| 28.536526
| 17.753718
| 79.061522
| 85.064281
| 0
| 0
| 0
| 319.61
| 146.928251
| 65.760876
| 0
| 31.601193
| 0
| 0
| 12.999757
| 80.683696
| 19.075777
| 0
| 24.681119
| 23.142682
| 0
| 25.077927
| 118.120922
| 6.01685
| -6.828013
| -1.148162
| 3.458918
| 6.742208
| 0
| 0.659574
| 65
| 13
| 18
| 0
| 3
| 3
| 0
| 0
| 0
| 17
| 12
| 18
| 3
| 0
| 2
| 2
| 3
| 0.7117
| 236.9912
| 1
| 10
| 9
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
|
1,971
| 6.192724
| 6.192724
| 0.411867
| 0.411867
| 0.492447
| 463.339
| 444.187
| 462.080371
| 150
| 0
| 0.165369
| -0.383014
| 0.383014
| 0.165369
| 0.966667
| 1.833333
| 2.6
| 79.918731
| 10.001258
| 2.155724
| -2.272998
| 2.342943
| -2.361836
| 9.103015
| 0.122114
| 2.791477
| 1.613403
| 1,208.13927
| 20.501425
| 16.124211
| 17.710207
| 14.686673
| 9.651777
| 10.444775
| 7.027414
| 7.943089
| 5.147671
| 5.640922
| 3.636511
| 4.035749
| -3.1
| 12,147,524.273139
| 18.898827
| 7.965367
| 3.594958
| 181.640602
| 15.37044
| 17.963046
| 5.647177
| 0
| 0
| 0
| 0
| 19.935914
| 0
| 0
| 28.062678
| 41.458738
| 29.322527
| 24.293916
| 4.736863
| 38.599071
| 0
| 19.935914
| 0
| 0
| 36.936854
| 59.461453
| 0
| 22.384282
| 10.633577
| 11.635726
| 0
| 15.929944
| 46.239191
| 4.736863
| 0
| 0
| 59.461453
| 0
| 33.417684
| 0
| 90.05
| 0
| 0
| 0
| 0
| 11.46504
| 64.364366
| 6.32732
| 0
| 48.661413
| 35.781789
| 15.454509
| 6.407997
| 3.5495
| 20.162975
| 0.74745
| 10.410549
| 1.357813
| 14.155103
| 3.298722
| 3.159891
| 0
| 0.181818
| 30
| 2
| 7
| 0
| 1
| 1
| 1
| 3
| 4
| 7
| 1
| 8
| 3
| 0
| 1
| 1
| 5
| 3.9351
| 121.1444
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N
|
1,972
| 12.011093
| 12.011093
| 0.070076
| -1.070795
| 0.538474
| 337.419
| 314.235
| 337.167794
| 130
| 0
| 0.337311
| -0.477583
| 0.477583
| 0.337311
| 1.04
| 1.76
| 2.44
| 16.365751
| 10.051974
| 2.095263
| -2.05519
| 2.150335
| -2.113079
| 6.055233
| -0.111395
| 2.613727
| 1.950693
| 747.991408
| 18.070703
| 14.36564
| 14.36564
| 12.096555
| 8.501916
| 8.501916
| 5.872009
| 5.872009
| 3.891225
| 3.891225
| 2.499461
| 2.499461
| -2.88
| 403,444.486516
| 18.458538
| 9.424101
| 5.91799
| 147.750513
| 10.423316
| 0
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 56.163583
| 42.1773
| 6.07602
| 11.250838
| 14.695602
| 23.639891
| 0
| 0
| 0
| 32.607024
| 5.316789
| 71.297311
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 16.983012
| 11.215359
| 0
| 47.671094
| 54.606957
| 0
| 6.07602
| 0
| 66.4
| 5.969305
| 9.589074
| 0
| 17.158017
| 0
| 11.984273
| 36.968304
| 24.275121
| 12.132734
| 24.37326
| 5.106527
| 0
| 0
| 23.150527
| 11.721712
| 2.586067
| -1.431237
| 14.450105
| 7.834534
| 2.188293
| 0
| 0.238095
| 25
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 4
| 8
| 0
| 0
| 0
| 2
| 4.7694
| 100.736
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O
|
1,973
| 11.428721
| 11.428721
| 0.117465
| -0.39349
| 0.756036
| 284.267
| 272.171
| 284.068473
| 106
| 0
| 0.185586
| -0.506896
| 0.506896
| 0.185586
| 0.952381
| 1.619048
| 2.285714
| 16.465395
| 10.059371
| 2.180168
| -2.111693
| 2.403429
| -1.987906
| 5.761351
| 0.414548
| 2.457291
| 2.197799
| 817.222054
| 14.982763
| 11.160624
| 11.160624
| 10.079719
| 6.225376
| 6.225376
| 4.539928
| 4.539928
| 3.173275
| 3.173275
| 2.155934
| 2.155934
| -2.95
| 67,231.478755
| 13.052606
| 4.86391
| 2.29177
| 119.55791
| 19.367069
| 34.332482
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 23.762553
| 7.109798
| 19.367069
| 0
| 0
| 0
| 0
| 0
| 7.109798
| 52.687897
| 0
| 39.895933
| 10.165653
| 0
| 17.248535
| 0
| 17.322852
| 0
| 0
| 0
| 51.676258
| 0
| 22.647398
| 0
| 79.9
| 5.42879
| 15.007592
| 0
| 22.822723
| 17.073211
| 6.066367
| 12.132734
| 31.375266
| 0
| 0
| 9.154014
| 10.679115
| 0
| 11.428721
| 19.765218
| 0.435819
| 0.751222
| 10.704003
| 0
| 0
| 1.569235
| 0.0625
| 21
| 2
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 2
| 5
| 2
| 0
| 0
| 0
| 3
| 2.8314
| 76.9176
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
|
1,974
| 10.975674
| 10.975674
| 0.039925
| -1.79359
| 0.103661
| 643.64
| 598.28
| 643.279982
| 256
| 0
| 0.183475
| -0.393609
| 0.393609
| 0.183475
| 0.568182
| 1.068182
| 1.613636
| 16.635215
| 9.860782
| 2.51826
| -2.493459
| 2.282706
| -2.73789
| 5.220421
| -0.274713
| 3.004733
| 1.421057
| 964.362797
| 32.618073
| 23.706847
| 23.706847
| 20.745728
| 14.33502
| 14.33502
| 11.659589
| 11.659589
| 8.825438
| 8.825438
| 6.151457
| 6.151457
| -1.02
| 2,893,816,093.277381
| 35.827239
| 14.816307
| 6.964552
| 251.100195
| 85.912234
| 79.599433
| 6.290027
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 6.07602
| 12.496842
| 0
| 50.091976
| 80.595445
| 0
| 0
| 15.950366
| 0
| 123.084526
| 19.820646
| 11.649125
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 202.366291
| 14.210589
| 0
| 6.923737
| 11.649125
| 0
| 0
| 0
| 326.77
| 135.981435
| 66.384856
| 0
| 5.573105
| 0
| 0
| 12.999757
| 0
| 0
| 15.950366
| 14.210589
| 16.604457
| 0
| 0
| 141.66576
| 0.039925
| 0
| -4.669121
| -21.629859
| -0.511162
| 0
| 0.92
| 44
| 16
| 19
| 1
| 3
| 4
| 0
| 0
| 0
| 19
| 16
| 19
| 9
| 0
| 3
| 3
| 4
| -9.4185
| 141.8365
| 0
| 13
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)NC2C(OC(C(C2O)O)NC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
|
1,975
| 11.346694
| 11.346694
| 0.094016
| 0.094016
| 0.188935
| 365.989
| 329.701
| 365.248542
| 142
| 0
| 0.219545
| -0.354909
| 0.354909
| 0.219545
| 0.8
| 1.32
| 1.84
| 35.495663
| 10.162764
| 1.971016
| -2.001172
| 2.010712
| -2.241877
| 6.176516
| -0.120557
| 2.621433
| 3.442098
| 410.250282
| 18.426593
| 15.890296
| 16.646225
| 12.30806
| 9.734919
| 10.269441
| 6.019671
| 6.397635
| 3.648797
| 3.837779
| 2.216467
| 2.310958
| -1.28
| 285,342.938546
| 23.72
| 20.764014
| 20.676079
| 159.659274
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 11.60094
| 68.373541
| 44.945751
| 18.845581
| 0
| 4.794537
| 17.50812
| 0
| 5.316789
| 0
| 71.131953
| 12.42476
| 48.608161
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 18.33194
| 4.794537
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 5.90718
| 18.845581
| 32.104108
| 25.683286
| 0
| 0
| 60.848687
| 11.60094
| 0
| 5.513556
| 11.346694
| 2.770175
| 0
| 0.569129
| 0
| 28.280356
| 2.797868
| 0
| 0.590909
| 25
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 16
| 0
| 0
| 0
| 0
| 6.4871
| 112.1337
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 8
| 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
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCl
|
1,976
| 11.822073
| 11.822073
| 0.084862
| -0.670239
| 0.571014
| 336.432
| 308.208
| 336.204907
| 134
| 0
| 0.223858
| -0.49008
| 0.49008
| 0.223858
| 1.291667
| 2
| 2.583333
| 16.489957
| 10.098766
| 2.130401
| -2.165348
| 2.23621
| -2.348071
| 5.989692
| -0.115756
| 2.511421
| 2.730091
| 557.949784
| 18.11252
| 14.887137
| 14.887137
| 11.328606
| 8.321366
| 8.321366
| 6.093078
| 6.093078
| 3.312624
| 3.312624
| 2.07592
| 2.07592
| -1.92
| 131,163.983969
| 20.12529
| 10.050999
| 7.103162
| 143.141256
| 20.476968
| 18.46036
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 20.771212
| 31.54366
| 24.694805
| 5.563451
| 19.432465
| 17.377811
| 0
| 5.316789
| 0
| 52.682399
| 18.468427
| 23.762553
| 0
| 5.749512
| 15.37044
| 5.687386
| 5.749512
| 0
| 42.094398
| 4.794537
| 0
| 50.894581
| 18.199101
| 0
| 0
| 0
| 87.66
| 6.103966
| 14.695602
| 0
| 24.339147
| 29.965928
| 6.420822
| 6.923737
| 18.199101
| 20.771212
| 10.633577
| 4.736863
| 5.576467
| 0
| 23.475225
| 15.766019
| 0.945685
| 0.154468
| 5.205846
| 0.521819
| 7.854471
| 0
| 0.555556
| 24
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 3
| 6
| 10
| 0
| 0
| 0
| 1
| 2.3655
| 94.6247
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
|
1,977
| 10.747545
| 10.747545
| 0.130787
| -0.130787
| 0.539519
| 169.224
| 154.104
| 169.110279
| 68
| 0
| 0.302457
| -0.460899
| 0.460899
| 0.302457
| 1.416667
| 2.083333
| 2.5
| 16.543682
| 9.857119
| 2.352417
| -2.432902
| 2.288174
| -2.51289
| 5.657631
| -0.155507
| 2.047835
| 1.946157
| 184.967557
| 8.552042
| 7.453945
| 7.453945
| 5.75402
| 4.650712
| 4.650712
| 3.785923
| 3.785923
| 2.913502
| 2.913502
| 2.257512
| 2.257512
| -0.57
| 729.029302
| 8.047715
| 3.052902
| 1.459226
| 72.682027
| 4.736863
| 6.103966
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 0
| 31.849062
| 13.468494
| 0
| 9.5314
| 5.969305
| 0
| 4.89991
| 5.917906
| 25.869347
| 19.634269
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.607451
| 9.5314
| 5.917906
| 19.76538
| 0
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 12.073272
| 5.917906
| 6.544756
| 32.854893
| 0
| 0
| 4.89991
| 4.736863
| 5.244491
| 0
| 13.130092
| 0
| 0
| 0.507083
| 0
| 2.597778
| 4.85389
| 0
| 0.888889
| 12
| 0
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 0
| 3
| 3
| 3
| 0.6437
| 44.718
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1CN2CCC1CC2
|
1,978
| 11.430163
| 11.430163
| 0.704088
| -1.308326
| 0.444243
| 258.182
| 248.102
| 258.037567
| 98
| 0
| 0.351667
| -0.450707
| 0.450707
| 0.351667
| 0.888889
| 1.222222
| 1.5
| 16.693054
| 10.100898
| 2.60806
| -2.117317
| 2.318488
| -2.356883
| 5.877645
| -0.173084
| 2.671223
| 2.155413
| 387.593617
| 13.447229
| 9.575387
| 9.575387
| 8.396755
| 5.153152
| 5.153152
| 3.863071
| 3.863071
| 2.47553
| 2.47553
| 1.860835
| 1.860835
| -2.12
| 10,647.495966
| 12.339895
| 4.280094
| 2.006016
| 101.112337
| 18.947452
| 0
| 12.207933
| 12.207933
| 0
| 23.877221
| 9.589074
| 9.589074
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 38.125601
| 23.877221
| 0
| 0
| 0
| 38.26334
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.293087
| 38.125601
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 105.2
| 48.293087
| 19.178149
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 18.947452
| 19.102608
| 0
| 44.49796
| 0
| 0
| -3.065857
| 0
| -4.758781
| 2.22407
| 0
| 0.6
| 18
| 0
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 0
| 8
| 2
| 0
| 2
| 2
| 2
| -1.2994
| 50.868
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C2C(C(C(=O)O2)OC(=O)C)OC1=O
|
1,979
| 13.155765
| 13.155765
| 0.176906
| -1.23881
| 0.619257
| 415.829
| 397.685
| 415.082265
| 150
| 0
| 0.341344
| -0.496743
| 0.496743
| 0.341344
| 1.103448
| 1.793103
| 2.413793
| 35.495692
| 10.080002
| 2.223348
| -2.07925
| 2.30615
| -2.161284
| 6.302442
| -0.154112
| 2.968959
| 2.091029
| 1,100.551965
| 21.129028
| 15.769299
| 16.525228
| 13.81177
| 8.671015
| 9.048979
| 6.325698
| 6.762134
| 4.513897
| 4.765874
| 3.133379
| 3.259367
| -3.32
| 3,012,602.811274
| 20.415177
| 8.362703
| 4.245944
| 170.953045
| 14.580253
| 5.749512
| 6.606882
| 0
| 5.90718
| 11.938611
| 14.156174
| 4.794537
| 0
| 0
| 11.60094
| 54.951758
| 21.666237
| 19.04732
| 28.963865
| 40.349655
| 0
| 4.5671
| 0
| 13.344559
| 13.71668
| 64.308034
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 41.236097
| 20.746759
| 6.923737
| 21.615368
| 42.464569
| 5.022633
| 10.902925
| 0
| 94.83
| 18.545493
| 14.383612
| 0
| 12.328001
| 38.495901
| 0
| 11.676897
| 49.388307
| 0
| 0
| 26.181193
| 11.534485
| 5.910267
| 35.925308
| 9.859075
| 2.158877
| -1.651269
| 11.695788
| -0.176906
| 1.003623
| 1.51853
| 0.190476
| 29
| 1
| 7
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 1
| 8
| 6
| 0
| 0
| 0
| 3
| 3.47052
| 106.7063
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 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
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
|
1,980
| 11.169907
| 11.169907
| 0.347654
| -2.920139
| 0.668589
| 183.169
| 173.089
| 183.011901
| 60
| 0
| 0.352176
| -0.309091
| 0.352176
| 0.309091
| 1.7
| 2.2
| 2.3
| 32.73407
| 10.784979
| 2.197069
| -2.113807
| 2.526007
| -2.146868
| 8.553294
| -0.116925
| 1.866612
| 4.074119
| 163.885639
| 8.198671
| 6.080207
| 7.791131
| 4.537823
| 2.54195
| 5.99655
| 1.530606
| 6.017041
| 0.775094
| 4.488507
| 0.358655
| 2.182705
| 0.01
| 111.996704
| 10.01
| 4.007779
| 3.247087
| 63.963181
| 4.523747
| 0
| 0
| 5.90718
| 0
| 6.721419
| 14.446881
| 0
| 0
| 0
| 11.381725
| 6.255769
| 14.033535
| 0
| 13.883333
| 24.010323
| 0
| 5.087295
| 0
| 6.923737
| 13.365567
| 0
| 0
| 0
| 5.087295
| 0
| 0
| 18.103144
| 19.272746
| 13.883333
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 55.4
| 6.721419
| 9.359585
| 0
| 5.90718
| 0
| 11.381725
| 14.033535
| 6.255769
| 0
| 9.611042
| 0
| 15.754259
| 1.001944
| 10.400486
| 2.212963
| 0
| -0.347654
| 0
| 1.611327
| -1.626597
| 1.298827
| 0.75
| 10
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 6
| 3
| 0
| 0
| 0
| 0
| 1.24
| 41.9472
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NP(=O)(OC)SC
|
1,981
| 10.524469
| 10.524469
| 0.115102
| -0.115102
| 0.595026
| 151.165
| 142.093
| 151.063329
| 58
| 0
| 0.220747
| -0.507964
| 0.507964
| 0.220747
| 1.363636
| 1.909091
| 2.363636
| 16.254689
| 10.280191
| 1.928036
| -1.994554
| 2.125248
| -2.044011
| 5.880955
| -0.113736
| 1.929127
| 2.736298
| 253.299498
| 8.267585
| 6.164863
| 6.164863
| 5.181541
| 3.249098
| 3.249098
| 2.22806
| 2.22806
| 1.187673
| 1.187673
| 0.748027
| 0.748027
| -1.51
| 285.510741
| 7.595374
| 3.053138
| 2.292304
| 64.666905
| 10.423316
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 12.611123
| 0
| 9.901065
| 11.594566
| 0
| 0
| 0
| 6.923737
| 5.316789
| 24.265468
| 0
| 5.749512
| 5.316789
| 5.687386
| 5.749512
| 0
| 11.013707
| 4.794537
| 0
| 6.923737
| 24.265468
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 11.656692
| 5.687386
| 0
| 19.056471
| 12.132734
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.524469
| 11.460033
| 0.690093
| 0.078511
| 6.309537
| 0
| 1.437358
| 0
| 0.125
| 11
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 1.3506
| 42.4105
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=CC=C(C=C1)O
|
1,982
| 11.845648
| 11.845648
| 0.095775
| -0.643169
| 0.664198
| 271.272
| 258.168
| 271.084458
| 102
| 0
| 0.346812
| -0.507053
| 0.507053
| 0.346812
| 1.05
| 1.7
| 2.3
| 16.536521
| 10.179626
| 2.121414
| -2.066568
| 2.202469
| -2.088312
| 5.93585
| -0.113742
| 2.405903
| 2.085162
| 634.576703
| 14.535169
| 10.790761
| 10.790761
| 9.558551
| 5.938821
| 5.938821
| 4.112232
| 4.112232
| 2.509197
| 2.509197
| 1.617842
| 1.617842
| -2.82
| 31,575.077211
| 13.607942
| 5.880451
| 3.351087
| 115.364009
| 15.160179
| 17.062475
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 12.132734
| 36.398202
| 12.611123
| 0
| 19.432465
| 17.563871
| 0
| 0
| 0
| 6.923737
| 5.316789
| 54.094388
| 0
| 11.499024
| 10.053652
| 5.687386
| 11.499024
| 0
| 16.983012
| 4.794537
| 0
| 17.281726
| 48.530937
| 0
| 0
| 0
| 75.63
| 5.969305
| 14.695602
| 0
| 17.220143
| 11.436898
| 0
| 19.056471
| 36.398202
| 0
| 5.316789
| 4.736863
| 5.129591
| 0
| 22.71973
| 12.160569
| 0.706754
| -0.625878
| 12.500387
| 0
| 1.408846
| 0
| 0.066667
| 20
| 2
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 2
| 5
| 3
| 0
| 0
| 0
| 2
| 2.5698
| 73.811
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
|
1,983
| 10.943048
| 10.943048
| 0.009508
| -4.984059
| 0.40517
| 275.092
| 265.012
| 274.977494
| 82
| 0
| null | null | null | null | 1.4
| 2
| 2.466667
| null | null | null | null | null | null | null | null | 2.055164
| 3.1668
| 438.658211
| 11.637828
| 7.837402
| 9.713978
| 6.803549
| 3.971946
| 7.354804
| 2.926667
| 6.292938
| 1.627186
| 3.622183
| 0.994981
| 2.182494
| -1.231558
| 1,370.794653
| 11.841071
| 4.09985
| 3.12456
| 88.551706
| 0
| 0
| 0
| 0
| 0
| 88.139396
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21.831903
| 30.118354
| 0
| 0
| 0
| 6.923737
| 5.316789
| 18.199101
| 0
| 5.749512
| 9.66798
| 5.687386
| 5.749512
| 0
| 33.377653
| 8.534026
| 0
| 6.923737
| 18.199101
| 0
| 0
| 0
| 106.86
| 20.079776
| 13.640554
| 0
| 15.78809
| 0
| 18.199101
| 6.923737
| 0
| 0
| 5.316789
| 8.191349
| 28.575636
| -4.984059
| 10.715039
| 11.551652
| -0.009508
| -0.668191
| 3.317849
| 0
| 1.230749
| 0
| 0.125
| 15
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 4
| 7
| 2
| 0
| 0
| 0
| 1
| -1.0884
| 52.9226
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O
|
1,984
| 10.704978
| 10.704978
| 0.107894
| -3.824175
| 0.631859
| 222.251
| 216.203
| 221.988132
| 72
| 0
| 0.266854
| -0.300746
| 0.300746
| 0.266854
| 1.538462
| 2.153846
| 2.538462
| 32.247988
| 10.716643
| 2.145479
| -1.900295
| 2.173443
| -2.110221
| 7.907717
| -0.11374
| 2.320161
| 2.938691
| 422.352468
| 10.060478
| 6.513019
| 8.146012
| 5.892865
| 3.032746
| 5.395562
| 2.099318
| 4.811974
| 0.932817
| 3.08151
| 0.525847
| 1.90536
| -1.06
| 682.127277
| 10.023752
| 3.358499
| 2.716736
| 78.021451
| 5.316789
| 0
| 0
| 15.378394
| 10.023291
| 0
| 4.794537
| 13.556771
| 0
| 10.197364
| 11.336786
| 0
| 6.923737
| 0
| 13.212334
| 32.398815
| 0
| 10.197364
| 5.138974
| 11.263393
| 5.316789
| 0
| 0
| 0
| 10.455762
| 5.131558
| 0
| 11.336786
| 24.52234
| 14.817828
| 0
| 6.923737
| 4.339656
| 0
| 0
| 0
| 115.04
| 10.023291
| 13.212334
| 0
| 15.378394
| 11.336786
| 0
| 6.923737
| 0
| 0
| 15.514152
| 5.138974
| 21.087039
| 0.701019
| 10.519173
| 13.841022
| 0
| -0.349889
| 0
| 0
| 1.275813
| -3.824175
| 0.25
| 13
| 3
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 2
| 9
| 2
| 0
| 0
| 0
| 1
| -0.8561
| 45.5859
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
1,985
| 11.140062
| 11.140062
| 0.130841
| -0.349649
| 0.266925
| 467.961
| 441.753
| 467.183651
| 172
| 0
| 0.302189
| -0.46392
| 0.46392
| 0.302189
| 1.151515
| 1.909091
| 2.606061
| 35.495692
| 10.022972
| 2.142713
| -2.175006
| 2.347329
| -2.221103
| 6.326425
| -0.14095
| 2.781059
| 1.891314
| 1,139.153869
| 23.794318
| 18.532459
| 19.288388
| 15.867412
| 10.426676
| 10.804641
| 7.211739
| 7.618939
| 4.740518
| 5.06013
| 3.217202
| 3.372547
| -3.72
| 19,761,315.531336
| 23.932959
| 11.235532
| 6.629037
| 196.974345
| 16.204198
| 18.112131
| 0
| 5.948339
| 0
| 5.969305
| 9.80345
| 4.983979
| 4.983979
| 5.11425
| 60.146132
| 29.680459
| 12.487189
| 23.806074
| 9.5314
| 35.023834
| 0
| 14.97687
| 10.337503
| 26.813052
| 24.618973
| 64.810949
| 0
| 11.126903
| 11.467335
| 17.453588
| 0
| 11.60094
| 34.097813
| 22.496978
| 0
| 25.104854
| 58.86844
| 5.022633
| 11.126903
| 0
| 132.08
| 0
| 4.794537
| 0
| 24.342389
| 35.783806
| 16.820831
| 6.923737
| 17.141647
| 43.32194
| 20.30546
| 27.805138
| 5.064792
| 6.387802
| 19.527362
| 10.855833
| 15.564937
| 0.069754
| 15.13284
| 0.63168
| 4.376111
| 0
| 0.26087
| 33
| 4
| 9
| 0
| 0
| 0
| 2
| 1
| 3
| 8
| 2
| 10
| 9
| 0
| 0
| 0
| 3
| 4.5878
| 128.6818
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN(CCOC(=O)C)CC3=CC=CC=C3
|
1,986
| 11.95265
| 11.95265
| 0.03714
| -0.130448
| 0.586581
| 269.772
| 249.612
| 269.118257
| 100
| 0
| 0.243316
| -0.360941
| 0.360941
| 0.243316
| 1.388889
| 2.111111
| 2.666667
| 35.495663
| 10.048246
| 2.186931
| -2.254757
| 2.257425
| -2.350473
| 6.290172
| -0.116946
| 2.39437
| 3.143929
| 406.780507
| 13.543606
| 11.202153
| 11.958082
| 8.650596
| 6.177514
| 6.712037
| 4.013494
| 4.280755
| 2.812019
| 3.04065
| 1.907208
| 2.051485
| -1.06
| 10,056.352616
| 14.999032
| 7.391222
| 3.466403
| 113.689107
| 4.736863
| 12.61082
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 11.60094
| 25.122838
| 31.395199
| 6.606882
| 5.687386
| 9.5314
| 23.195506
| 0
| 0
| 0
| 27.192033
| 24.117612
| 29.326004
| 0
| 0
| 4.89991
| 5.687386
| 0
| 11.60094
| 25.124882
| 15.952222
| 6.923737
| 24.974377
| 18.199101
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 18.518
| 6.606882
| 23.235111
| 0
| 4.89991
| 32.046576
| 6.923737
| 16.337803
| 5.373971
| 5.676669
| 13.58228
| 0
| 3.124805
| -0.167588
| 6.02722
| 0.870242
| 6.790179
| 0
| 0.5
| 18
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 4
| 6
| 0
| 0
| 0
| 1
| 3.12322
| 75.256
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C
|
1,987
| 12.108549
| 12.108549
| 0.031517
| -3.926081
| 0.830574
| 324.402
| 304.242
| 324.114378
| 120
| 0
| 0.32841
| -0.33459
| 0.33459
| 0.32841
| 1.045455
| 1.636364
| 2.181818
| 32.233272
| 9.956633
| 2.207123
| -2.222867
| 2.171319
| -2.445854
| 7.896647
| 0.101279
| 2.473508
| 1.998358
| 646.62495
| 16.164926
| 12.463527
| 13.280023
| 10.381847
| 7.326369
| 8.809532
| 5.494458
| 7.17686
| 3.738596
| 5.085488
| 2.511543
| 3.42678
| -1.89
| 72,463.896714
| 16.479991
| 6.913152
| 4.300875
| 129.893595
| 5.316789
| 0
| 5.783245
| 0
| 10.023291
| 6.031115
| 4.794537
| 17.934429
| 0
| 0
| 31.395199
| 31.898115
| 11.605292
| 4.895483
| 18.006871
| 21.837651
| 0
| 10.038883
| 0
| 49.96517
| 0
| 29.82892
| 0
| 0
| 10.038883
| 4.794537
| 0
| 0
| 26.273997
| 10.023291
| 0
| 49.385834
| 29.160952
| 0
| 0
| 0
| 92.34
| 16.054406
| 18.006871
| 0
| 16.720569
| 5.563451
| 32.104108
| 31.189205
| 0
| 4.722095
| 5.316789
| 0
| 26.222893
| 0
| 22.951087
| 2.691009
| 0.421858
| -0.146344
| 4.803501
| 4.996585
| 1.402158
| -3.926081
| 0.466667
| 22
| 2
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 2
| 7
| 4
| 1
| 0
| 1
| 2
| 2.2098
| 82.1727
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2
|
1,988
| 9.451389
| 9.451389
| 0.439815
| -0.439815
| 0.301333
| 75.067
| 70.027
| 75.032028
| 30
| 0
| 0.239711
| -0.288644
| 0.288644
| 0.239711
| 2
| 2.2
| 2.2
| 16.466627
| 10.776786
| 1.742329
| -1.783928
| 1.443251
| -2.122914
| 5.707505
| -0.126375
| 1.378783
| 2.847379
| 42.912609
| 4.284457
| 2.855462
| 2.855462
| 2.270056
| 1.177731
| 1.177731
| 0.66799
| 0.66799
| 0.157447
| 0.157447
| 0
| 0
| -0.57
| 9.651484
| 4.43
| 1.721545
| 3.43
| 29.56385
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 10.00179
| 5.480097
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 10.00179
| 5.90718
| 0
| 5.480097
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 11.114433
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 49.33
| 5.90718
| 4.794537
| 0
| 0
| 0
| 0
| 12.403834
| 0
| 0
| 0
| 5.207253
| 0
| 0
| 9.451389
| 7.543981
| 1.388889
| -0.439815
| 0
| 0
| 1.222222
| 0
| 0.5
| 5
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| -0.4883
| 15.6032
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NO
|
1,989
| 13.349987
| 13.349987
| 0.01853
| -1.329634
| 0.092033
| 643.823
| 586.367
| 643.415628
| 260
| 0
| 0.305555
| -0.481158
| 0.481158
| 0.305555
| 0.555556
| 0.955556
| 1.355556
| 16.368995
| 9.947425
| 2.332978
| -2.305454
| 2.144506
| -2.585719
| 5.920246
| -0.140093
| 2.87106
| 5.539773
| 1,001.937084
| 35.178916
| 28.470411
| 28.470411
| 20.651458
| 15.710233
| 15.710233
| 13.367633
| 13.367633
| 7.138778
| 7.138778
| 4.771655
| 4.771655
| -3.26
| 757,793,255.530673
| 41.74
| 19.984721
| 16.572601
| 266.788659
| 41.903525
| 18.125522
| 0
| 29.535899
| 0
| 5.969305
| 28.767223
| 0
| 0
| 0
| 55.389898
| 43.437005
| 6.923737
| 37.133258
| 44.086805
| 35.505204
| 0
| 26.583943
| 23.671624
| 137.337795
| 0
| 0
| 0
| 0
| 26.583943
| 0
| 0
| 0
| 93.241923
| 28.767223
| 23.671624
| 94.920658
| 0
| 0
| 0
| 0
| 223.26
| 84.856804
| 38.980278
| 0
| 29.578804
| 12.841643
| 0
| 13.847474
| 27.694949
| 27.694949
| 26.583943
| 5.106527
| 0
| 0
| 74.562112
| 43.472326
| 0
| -4.481081
| -4.594146
| -3.011391
| 17.218846
| 0
| 0.806452
| 45
| 8
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 14
| 20
| 0
| 0
| 0
| 0
| 0.441
| 168.4709
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O
|
1,990
| 13.33775
| 13.33775
| 0.122295
| -1.661751
| 0.097996
| 675.648
| 638.352
| 675.238786
| 260
| 0
| 0.335961
| -0.481229
| 0.481229
| 0.335961
| 0.729167
| 1.291667
| 1.833333
| 16.393815
| 10.006061
| 2.335861
| -2.272825
| 2.208331
| -2.590285
| 6.013934
| -0.141623
| 2.951597
| 2.268787
| 1,635.216381
| 36.2918
| 26.448703
| 26.448703
| 22.368897
| 14.56441
| 14.56441
| 11.182511
| 11.182511
| 6.830104
| 6.830104
| 4.504458
| 4.504458
| -5.81
| 6,956,625,810.504563
| 38.373084
| 17.202307
| 11.844438
| 272.16738
| 46.320676
| 29.750383
| 0
| 29.535899
| 0
| 23.533502
| 38.356297
| 4.794537
| 0
| 0
| 13.847474
| 36.95865
| 36.550903
| 12.841643
| 58.093031
| 64.100445
| 0
| 21.267154
| 5.917906
| 77.545599
| 5.316789
| 40.249043
| 0
| 0
| 32.209529
| 5.687386
| 0
| 0
| 86.93076
| 38.356297
| 12.841643
| 52.01795
| 33.477156
| 0
| 10.969244
| 0
| 287.61
| 108.837957
| 48.257362
| 0
| 11.270406
| 10.949676
| 6.923737
| 32.046576
| 12.990104
| 0
| 26.583943
| 14.630206
| 5.155174
| 0
| 109.772616
| 39.687115
| 0.264362
| -9.788533
| -0.644569
| -2.83983
| 5.726999
| 0
| 0.433333
| 48
| 8
| 18
| 0
| 0
| 0
| 1
| 1
| 2
| 10
| 8
| 18
| 17
| 0
| 0
| 0
| 2
| -0.53078
| 165.4609
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 8
| 5
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
|
1,991
| 10.510845
| 10.510845
| 0.006944
| -0.202824
| 0.447248
| 160.237
| 142.093
| 160.133205
| 66
| 0
| 0.302607
| -0.456849
| 0.456849
| 0.302607
| 1.454545
| 1.909091
| 2.181818
| 16.542231
| 10.332855
| 2.147072
| -2.263458
| 1.980616
| -2.41234
| 5.656025
| -0.872691
| 1.534524
| 3.694259
| 137.517709
| 9.068914
| 8.048167
| 8.048167
| 4.810349
| 3.787418
| 3.787418
| 3.892948
| 3.892948
| 1.17198
| 1.17198
| 1.091915
| 1.091915
| -0.57
| 108.95123
| 10.43
| 3.715479
| 7.325448
| 68.538718
| 9.219894
| 12.648723
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 6.923737
| 21.143016
| 14.014431
| 5.969305
| 0
| 0
| 0
| 19.951441
| 27.687772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.244075
| 9.5314
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 12.073272
| 0
| 11.027787
| 6.923737
| 0
| 6.923737
| 21.143016
| 4.736863
| 5.785602
| 0
| 10.510845
| 0
| 0
| -0.202824
| 0
| 0.006944
| 4.191111
| 6.208322
| 0.875
| 11
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0.6442
| 44.1274
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C[N+](C)(C)C)OC(=O)C
|
1,992
| 11.026953
| 11.026953
| 0.313456
| -0.988773
| 0.386521
| 367.555
| 334.291
| 367.218115
| 142
| 0
| 0.326568
| -0.479695
| 0.479695
| 0.326568
| 0.96
| 1.52
| 2.04
| 32.166492
| 10.066439
| 2.169563
| -2.115459
| 2.125771
| -2.409988
| 7.990132
| -0.140337
| 2.489068
| 4.065105
| 517.034307
| 19.242276
| 16.224
| 17.040497
| 11.718122
| 8.742681
| 9.897382
| 6.588583
| 7.663498
| 3.632489
| 4.603894
| 2.146008
| 3.146073
| -1.49
| 141,871.874231
| 23.51
| 13.761797
| 14.550767
| 156.394592
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 11.761885
| 0
| 34.947374
| 53.378235
| 18.429444
| 0
| 14.695602
| 23.63837
| 0
| 5.316789
| 0
| 66.343813
| 11.505707
| 34.947374
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 34.53056
| 9.589074
| 0
| 60.301972
| 34.947374
| 0
| 0
| 0
| 66.4
| 12.011146
| 9.589074
| 0
| 5.90718
| 5.752854
| 31.43614
| 35.404936
| 0
| 0
| 51.239798
| 5.106527
| 0
| 1.519716
| 21.994452
| 11.483132
| 4.110417
| -0.162811
| -0.817041
| 10.999911
| 9.872223
| 0
| 0.6
| 25
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 12
| 0
| 0
| 0
| 0
| 4.7281
| 107.9785
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)C
|
1,993
| 10.565656
| 10.565656
| 0.261991
| -0.973241
| 0.654599
| 173.212
| 158.092
| 173.105193
| 70
| 0
| 0.325705
| -0.479717
| 0.479717
| 0.325705
| 1.416667
| 1.916667
| 2.166667
| 16.368228
| 10.041189
| 2.183637
| -2.141999
| 2.038934
| -2.398966
| 5.814776
| -0.141536
| 1.831372
| 4.044711
| 177.141786
| 9.723615
| 7.625517
| 7.625517
| 5.430428
| 3.930402
| 3.930402
| 3.220896
| 3.220896
| 1.382696
| 1.382696
| 0.938245
| 0.938245
| -1.06
| 249.066526
| 10.94
| 4.744526
| 4.709165
| 71.960986
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 13.847474
| 12.338728
| 6.923737
| 0
| 14.695602
| 11.876485
| 0
| 5.316789
| 5.917906
| 33.233874
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.024853
| 9.589074
| 5.917906
| 27.192033
| 0
| 0
| 0
| 0
| 66.4
| 12.011146
| 9.589074
| 0
| 11.825086
| 6.420822
| 0
| 6.923737
| 0
| 13.847474
| 5.316789
| 5.106527
| 0
| 0
| 21.121396
| 11.028472
| 0
| -1.013981
| -0.747685
| 0.467176
| 5.144622
| 0
| 0.75
| 12
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| 0.6218
| 44.6955
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)O)NC(=O)C
|
1,994
| 10.657167
| 10.657167
| 0.1775
| -0.97287
| 0.386482
| 190.219
| 174.091
| 190.107384
| 76
| 0
| 0.312978
| -0.480948
| 0.480948
| 0.312978
| 1.384615
| 1.846154
| 2.076923
| 16.558621
| 10.303711
| 2.286517
| -2.312372
| 2.089665
| -2.480398
| 5.689061
| -0.915706
| 1.808755
| 4.368735
| 190.679791
| 10.646264
| 8.403629
| 8.403629
| 5.731069
| 3.933323
| 3.933323
| 3.778183
| 3.778183
| 1.515193
| 1.515193
| 0.814598
| 0.814598
| -1.1
| 318.340959
| 11.9
| 4.225739
| 5.188324
| 77.494474
| 9.84339
| 6.420822
| 0
| 6.227901
| 0
| 11.938611
| 14.072105
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 21.143016
| 23.915496
| 11.938611
| 0
| 0
| 0
| 19.57246
| 21.143016
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.899086
| 14.325937
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 63.6
| 18.166512
| 9.589074
| 0
| 10.903852
| 0
| 0
| 6.923737
| 21.143016
| 0
| 0
| 9.84339
| 5.161667
| 0
| 21.093745
| 8.558817
| 0
| -1.431852
| 0
| -0.80713
| 1.268364
| 5.323056
| 0.75
| 13
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 5
| 4
| 0
| 0
| 0
| 0
| 0.0565
| 45.8392
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC(CC(=O)O)[N+](C)(C)C
|
1,995
| 12.575029
| 12.575029
| 0.013374
| -0.992075
| 0.204787
| 806.987
| 740.459
| 806.445257
| 322
| 0
| 0.330661
| -0.459488
| 0.459488
| 0.330661
| 0.754386
| 1.385965
| 2
| 16.742098
| 9.429064
| 2.675354
| -2.635038
| 2.696937
| -2.621139
| 5.850035
| -0.335982
| 3.688088
| 0.818601
| 1,499.741514
| 40.603355
| 34.45603
| 34.45603
| 26.983877
| 21.725056
| 21.725056
| 19.318123
| 19.318123
| 16.153127
| 16.153127
| 13.09569
| 13.09569
| -1.72
| 3,647,276,146,515.095
| 41.990448
| 15.952839
| 7.647746
| 335.738909
| 58.321013
| 31.022748
| 18.87008
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 13.847474
| 113.218325
| 37.677213
| 42.224849
| 67.910088
| 11.938611
| 0
| 0
| 34.501605
| 204.103078
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 124.482397
| 47.483978
| 34.501605
| 118.592283
| 11.649125
| 0
| 0
| 0
| 188.9
| 85.376134
| 30.015184
| 0
| 54.00153
| 18.442694
| 63.360499
| 6.923737
| 19.923495
| 6.923737
| 13.847474
| 37.894904
| 47.790303
| 0
| 23.498342
| 45.4311
| 0.189273
| 0.591044
| 0
| 1.759734
| 11.65687
| 0
| 0.906977
| 57
| 4
| 14
| 4
| 4
| 8
| 0
| 0
| 0
| 14
| 4
| 14
| 8
| 4
| 3
| 7
| 8
| 3.8181
| 200.7682
| 0
| 4
| 3
| 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
| 5
| 0
| 0
| 0
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O
|
1,996
| 13.436841
| 13.436841
| 0.049722
| -1.545368
| 0.147015
| 912.08
| 838.496
| 911.48785
| 364
| 0
| 0.309436
| -0.462225
| 0.462225
| 0.309436
| 0.890625
| 1.546875
| 2.109375
| 16.745307
| 9.820403
| 2.541616
| -2.506498
| 2.385739
| -2.663741
| 5.718118
| -0.344673
| 3.149638
| 2.123638
| 1,613.480873
| 48.050948
| 39.793396
| 39.793396
| 29.96658
| 22.182261
| 22.182261
| 18.130769
| 18.130769
| 11.467584
| 11.467584
| 8.707661
| 8.707661
| -3.78
| 11,595,683,791,051.725
| 54.552862
| 25.216707
| 16.276194
| 377.423599
| 62.169604
| 42.407043
| 24.787986
| 0
| 0
| 29.846526
| 23.972686
| 0
| 0
| 0
| 38.999272
| 72.040853
| 53.564296
| 30.774562
| 81.24238
| 36.132687
| 0
| 4.89991
| 17.753718
| 193.024911
| 21.205142
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 152.606875
| 76.135853
| 17.753718
| 107.762302
| 24.30408
| 0
| 0
| 0
| 218.19
| 133.365769
| 33.87375
| 0
| 31.601193
| 12.706982
| 0
| 27.881009
| 70.994283
| 20.771212
| 0
| 47.36863
| 61.16827
| 0
| 78.317747
| 11.597142
| -1.545368
| -4.224352
| -0.799998
| -4.428836
| 15.988671
| 4.84339
| 0.782609
| 64
| 1
| 18
| 0
| 3
| 3
| 0
| 0
| 0
| 18
| 1
| 18
| 14
| 0
| 2
| 2
| 3
| 4.155
| 228.9458
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)OC(=O)C)CC=O)C)OC(=O)C
|
1,997
| 11.883387
| 11.883387
| 0.399159
| -0.789925
| 0.851796
| 248.282
| 232.154
| 248.116092
| 96
| 0
| 0.327584
| -0.278011
| 0.327584
| 0.278011
| 1.111111
| 1.722222
| 2.222222
| 16.18829
| 9.956497
| 2.200585
| -2.139596
| 2.184132
| -2.429328
| 6.027317
| -0.121154
| 2.294972
| 2.692511
| 442.809396
| 13.543606
| 10.395953
| 10.395953
| 8.540913
| 5.715761
| 5.715761
| 3.871079
| 3.871079
| 2.452972
| 2.452972
| 1.64796
| 1.64796
| -2.17
| 8,528.117676
| 13.893171
| 6.537429
| 4.00892
| 105.570289
| 0
| 0
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 0
| 37.255573
| 11.984273
| 6.923737
| 5.917906
| 14.383612
| 17.845474
| 0
| 10.633577
| 0
| 26.186202
| 0
| 35.895287
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 0
| 31.749654
| 30.331835
| 0
| 0
| 0
| 75.27
| 23.76338
| 14.383612
| 0
| 0
| 6.420822
| 5.563451
| 6.923737
| 0
| 42.572361
| 5.316789
| 0
| 0
| 0
| 33.796876
| 4.145253
| 0.840856
| -1.319984
| 8.396246
| 0.572617
| 3.068135
| 0
| 0.307692
| 18
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| 1.5525
| 66.8294
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC(C1=CC=CC=C1)C(=O)NC(=O)NC(=O)C
|
1,998
| 10.824614
| 10.824614
| 0.301343
| -1.019395
| 0.767674
| 207.229
| 194.125
| 207.089543
| 80
| 0
| 0.326046
| -0.479709
| 0.479709
| 0.326046
| 1.333333
| 1.933333
| 2.4
| 16.368228
| 10.064451
| 2.176825
| -2.122892
| 2.02769
| -2.406429
| 5.818085
| -0.141029
| 2.172681
| 2.670147
| 348.110484
| 11.259149
| 8.434919
| 8.434919
| 7.092224
| 4.631691
| 4.631691
| 3.28107
| 3.28107
| 1.958241
| 1.958241
| 1.295235
| 1.295235
| -1.84
| 2,042.32016
| 11.235988
| 5.143129
| 3.80618
| 87.923254
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 13.344559
| 0
| 14.695602
| 11.876485
| 0
| 5.316789
| 0
| 19.3864
| 0
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.024853
| 16.009896
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 66.4
| 12.011146
| 9.589074
| 0
| 5.90718
| 6.420822
| 5.563451
| 6.923737
| 0
| 30.331835
| 5.316789
| 5.106527
| 0
| 0
| 21.598989
| 11.258053
| 0.887639
| -1.354274
| 8.335103
| 0.301343
| 1.306481
| 0
| 0.272727
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 1
| 0.8184
| 55.3865
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CC1=CC=CC=C1)C(=O)O
|
1,999
| 13.479311
| 13.479311
| 0.046364
| -1.49483
| 0.154073
| 927.139
| 848.515
| 926.535134
| 372
| 0
| 0.309436
| -0.462225
| 0.462225
| 0.309436
| 0.861538
| 1.538462
| 2.123077
| 16.738538
| 9.820097
| 2.527382
| -2.500214
| 2.381712
| -2.655694
| 5.715786
| -0.343971
| 3.186267
| 1.715829
| 1,592.287155
| 48.335405
| 40.733134
| 40.733134
| 30.555897
| 23.058672
| 23.058672
| 18.974635
| 18.974635
| 12.925636
| 12.925636
| 9.797166
| 9.797166
| -2.88
| 28,770,897,213,079.477
| 54.722931
| 24.937761
| 15.311062
| 385.013733
| 72.176041
| 42.407043
| 24.974047
| 0
| 0
| 17.907916
| 14.383612
| 0
| 0
| 0
| 31.227818
| 93.907651
| 46.261578
| 42.982494
| 76.759833
| 24.194076
| 0
| 9.799819
| 11.835812
| 204.034092
| 35.300485
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 183.205879
| 66.546778
| 11.835812
| 100.335649
| 24.30408
| 0
| 0
| 0
| 207.52
| 121.799279
| 29.391204
| 0
| 30.905357
| 19.262465
| 12.706982
| 20.957272
| 46.690202
| 52.246899
| 4.89991
| 47.36863
| 62.068581
| 0
| 54.607122
| 23.595036
| -1.49483
| -2.811021
| -0.544347
| -1.928125
| 13.265478
| 8.992106
| 0.829787
| 65
| 2
| 18
| 0
| 4
| 4
| 0
| 0
| 0
| 18
| 2
| 18
| 13
| 0
| 3
| 3
| 4
| 3.4667
| 235.9806
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C
|
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