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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,600
| 12.233719
| 12.233719
| 0.050401
| -5.154441
| 0.318187
| 520.324
| 498.148
| 520.064797
| 186
| 0
| 0.535939
| -0.45951
| 0.535939
| 0.45951
| 1.205882
| 1.882353
| 2.529412
| 31.27037
| 10.158985
| 2.424569
| -2.205664
| 2.59872
| -2.331598
| 7.609632
| -0.149713
| 3.102327
| 1.692883
| 1,243.485226
| 25.095647
| 17.928917
| 19.717771
| 15.849774
| 9.759289
| 12.75018
| 7.210297
| 10.178491
| 4.526235
| 7.094038
| 3.11127
| 5.199735
| -2.57
| 19,992,465.134033
| 26.042072
| 10.363454
| 6.967423
| 191.791452
| 18.890885
| 24.185346
| 0
| 0
| 5.559267
| 27.304443
| 28.557311
| 13.924634
| 4.310631
| 0
| 18.199101
| 19.056471
| 25.104854
| 6.606882
| 46.543309
| 21.6147
| 0
| 9.551078
| 0
| 38.70413
| 6.606882
| 62.930215
| 0
| 5.749512
| 15.772757
| 0
| 5.749512
| 15.645394
| 44.122021
| 32.232738
| 6.923737
| 25.135911
| 46.117753
| 0
| 0
| 0
| 192.68
| 57.906426
| 33.300531
| 0
| 17.733785
| 0
| 11.490837
| 37.386049
| 6.066367
| 0
| 9.29461
| 18.52122
| 49.916195
| 0
| 56.984893
| 0
| -1.141958
| -0.781797
| 7.274028
| -1.979278
| 1.88208
| -10.209717
| 0.388889
| 34
| 3
| 14
| 0
| 1
| 1
| 1
| 1
| 2
| 11
| 3
| 16
| 9
| 0
| 1
| 1
| 3
| 1.37722
| 113.8983
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3=CC=CC=C3)OC(=O)C
|
1,601
| 11.642566
| 11.642566
| 0.004683
| -5.415703
| 0.197422
| 507.182
| 491.054
| 506.995745
| 174
| 0
| 0.480704
| -0.385538
| 0.480704
| 0.385538
| 1.096774
| 1.774194
| 2.387097
| 31.270321
| 10.127933
| 2.495169
| -2.211734
| 2.576042
| -2.354294
| 7.60249
| -0.050123
| 3.132631
| 1.869973
| 1,098.784407
| 23.18987
| 14.920073
| 17.603355
| 14.168234
| 7.914345
| 12.470384
| 6.035803
| 10.057437
| 3.841165
| 6.510941
| 2.754129
| 4.93087
| -1.36
| 3,841,194.185
| 24.285736
| 8.532213
| 5.910899
| 171.218329
| 40.044116
| 30.15592
| 17.692941
| 0
| 0
| 23.468091
| 13.614594
| 28.64708
| 4.310631
| 0
| 0
| 0
| 0
| 12.934202
| 61.363719
| 40.449832
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.468091
| 74.011402
| 31.790134
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 279.13
| 54.614774
| 23.695084
| 0
| 16.981741
| 0
| 17.22174
| 0
| 0
| 0
| 28.310061
| 30.044177
| 52.791209
| 0
| 56.476614
| 10.539454
| 5.872354
| -0.004683
| 0
| -4.457078
| -1.031987
| -15.935882
| 0.5
| 31
| 8
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 7
| 21
| 8
| 0
| 1
| 1
| 3
| -1.629
| 95.4757
| 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
| 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
| 3
| 2
| 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)OP(=O)(O)O)O)N
|
1,602
| 12.804486
| 12.804486
| 0.023699
| -3.924312
| 0.867348
| 374.465
| 360.353
| 374.006485
| 124
| 0
| 0.273655
| -0.496687
| 0.496687
| 0.273655
| 1.304348
| 2.043478
| 2.695652
| 32.261321
| 10.205417
| 2.350139
| -2.278138
| 2.377779
| -2.359962
| 7.957908
| 0.414645
| 2.928706
| 2.095593
| 963.24625
| 16.828063
| 12.091515
| 14.541005
| 10.73053
| 6.555918
| 10.358797
| 4.951794
| 9.849828
| 3.477941
| 8.456461
| 2.396062
| 6.627169
| -1.62
| 153,379.239271
| 16.245274
| 5.47814
| 2.823534
| 137.952677
| 4.736863
| 14.16787
| 0
| 10.023291
| 10.023291
| 0
| 4.305216
| 21.974568
| 0
| 11.336786
| 6.066367
| 30.183374
| 12.611123
| 12.797184
| 21.572457
| 37.070754
| 0
| 0
| 5.138974
| 14.83918
| 17.95977
| 35.895287
| 0
| 5.749512
| 14.181053
| 5.687386
| 5.749512
| 11.336786
| 30.490148
| 26.467404
| 0
| 5.563451
| 38.750194
| 0
| 0
| 0
| 106.77
| 20.046582
| 16.835594
| 0
| 14.963115
| 34.757957
| 0
| 17.481381
| 24.265468
| 0
| 0
| 9.875837
| 54.781055
| 0.683741
| 0
| 5.098714
| 0.957154
| 0.541575
| 8.046555
| 0.414477
| 0.225489
| -6.248762
| 0.230769
| 23
| 2
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 1
| 10
| 3
| 0
| 0
| 0
| 3
| 1.1555
| 86.922
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
|
COC1=CC=CC(=C1)N2CCC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N
|
1,603
| 13.362062
| 13.362062
| 0.054465
| -0.982492
| 0.295095
| 498.539
| 472.331
| 498.19032
| 188
| 0
| 0.252133
| -0.507941
| 0.507941
| 0.252133
| 1.135135
| 1.972973
| 2.756757
| 16.577513
| 9.926258
| 2.529503
| -2.479438
| 2.543687
| -2.592663
| 6.309394
| -0.255706
| 3.515015
| 1.736531
| 1,852.716495
| 25.377586
| 20.623965
| 20.623965
| 17.884396
| 12.527685
| 12.527685
| 10.477933
| 10.477933
| 8.765707
| 8.765707
| 7.435725
| 7.435725
| -3.79
| 577,459,335.897823
| 21.309938
| 6.74345
| 2.293626
| 210.705057
| 39.454557
| 23.830891
| 5.724986
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 43.800329
| 47.662113
| 27.630254
| 24.481318
| 49.518879
| 0
| 19.767777
| 0
| 43.988009
| 14.15747
| 47.525105
| 0
| 11.499024
| 10.633577
| 0
| 11.499024
| 0
| 51.557711
| 21.743468
| 0
| 35.4939
| 36.398202
| 0
| 43.6117
| 0
| 109.91
| 5.724986
| 15.007592
| 0
| 35.779912
| 24.04573
| 43.658451
| 0
| 25.308899
| 32.17051
| 19.767777
| 9.473726
| 17.371525
| 0
| 13.362062
| 31.598936
| 3.807
| 0.135612
| 10.745626
| -0.121113
| 2.403393
| 3.613625
| 0.321429
| 37
| 4
| 9
| 0
| 3
| 3
| 3
| 2
| 5
| 8
| 4
| 9
| 2
| 0
| 1
| 1
| 8
| 3.7652
| 138.9775
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 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
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12C(C(CC(O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)NC)OC
|
1,604
| 9.79856
| 9.79856
| 0.208056
| 0.208056
| 0.324396
| 163.181
| 150.077
| 163.106925
| 66
| 0
| 0.096202
| -0.329122
| 0.329122
| 0.096202
| 1.272727
| 1.727273
| 2
| 16.625377
| 10.534216
| 2.08831
| -2.221044
| 1.90981
| -2.42216
| 4.495425
| -0.24562
| 2.028021
| 3.751835
| 104.65554
| 8.690234
| 6.18023
| 6.18023
| 5.256749
| 3.231526
| 3.231526
| 1.880991
| 1.880991
| 1.100439
| 1.100439
| 0.640373
| 0.640373
| -0.76
| 249.446634
| 10.24
| 5.983103
| 3.833685
| 64.416802
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 5.207253
| 0
| 5.008913
| 4.907065
| 5.281223
| 0
| 26.179026
| 5.285885
| 5.207253
| 0
| 0
| 10.290136
| 16.75322
| 0
| 26.179026
| 4.907065
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 41.676414
| 0
| 4.907065
| 0
| 5.285885
| 0
| 0
| 0
| 108.18
| 0
| 4.907065
| 0
| 5.281223
| 26.179026
| 0
| 5.008913
| 0
| 0
| 5.285885
| 16.674588
| 0
| 0
| 9.79856
| 12.479722
| 10.37644
| 0
| 0
| 0
| 1.345278
| 0
| 1
| 11
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 3
| 7
| 6
| 0
| 0
| 0
| 0
| -1.5066
| 39.1023
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CN(CCN)N(N=O)O)N
|
1,605
| 10.033303
| 10.033303
| 0.224029
| -0.275
| 0.395237
| 168.152
| 160.088
| 168.053492
| 64
| 0
| 0.159053
| -0.504258
| 0.504258
| 0.159053
| 1.333333
| 2
| 2.5
| 16.304566
| 10.255934
| 2.033537
| -2.079857
| 2.282476
| -2.053926
| 5.537288
| 0.403573
| 2.082629
| 3.038106
| 300.703004
| 9.137828
| 6.429153
| 6.429153
| 5.647066
| 3.238642
| 3.238642
| 2.278274
| 2.278274
| 1.455141
| 1.455141
| 0.760253
| 0.760253
| -1.78
| 497.748409
| 8.317847
| 3.080884
| 1.44504
| 68.809514
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 5.008913
| 0
| 4.907065
| 0
| 12.132734
| 13.114039
| 10.973271
| 10.213055
| 5.687386
| 0
| 0
| 5.285885
| 0
| 12.056585
| 23.106166
| 0
| 11.499024
| 5.008913
| 5.687386
| 11.499024
| 0
| 17.260727
| 0
| 4.907065
| 0
| 23.484986
| 0
| 0
| 0
| 73.13
| 0
| 4.907065
| 0
| 11.499024
| 5.687386
| 5.008913
| 25.246773
| 0
| 0
| 5.285885
| 10.213055
| 0
| 0
| 10.033303
| 21.60597
| 0.416944
| -0.499029
| 3.999537
| 0
| 0
| 1.443275
| 0.142857
| 12
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 1
| 1.2154
| 43.9696
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C1=CC(=C(C=C1)O)O)N=O
|
1,606
| 5.705093
| 5.705093
| 0.496914
| 0.496914
| 0.698118
| 176.046
| 168.99
| 174.995555
| 54
| 0
| 0.059503
| -0.326497
| 0.326497
| 0.059503
| 1.2
| 1.9
| 2.4
| 35.498261
| 10.208528
| 1.956692
| -1.972704
| 2.214862
| -1.945738
| 6.414982
| 1.071501
| 1.949054
| 3.043618
| 235.047758
| 7.560478
| 5.272437
| 6.784295
| 4.736382
| 2.8778
| 3.633729
| 1.952585
| 2.766986
| 1.219714
| 1.958744
| 0.666605
| 0.987294
| -0.24
| 192.956338
| 7.862459
| 3.23986
| 1.62773
| 69.742768
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.268247
| 17.696186
| 6.544756
| 10.045267
| 0
| 23.20188
| 0
| 0
| 5.733667
| 6.544756
| 0
| 33.807819
| 0
| 0
| 5.733667
| 0
| 0
| 23.20188
| 0
| 6.544756
| 0
| 5.563451
| 18.199101
| 10.045267
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 16.590023
| 5.563451
| 0
| 12.132734
| 6.066367
| 0
| 28.935547
| 0
| 11.369953
| 0
| 1.128225
| 6.361868
| 0
| 5.365262
| 0
| 0.496914
| 0
| 0.142857
| 10
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 2.4521
| 44.3534
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1CN)Cl)Cl
|
1,607
| 11.242006
| 11.242006
| 0.064475
| -0.467593
| 0.675257
| 215.035
| 211.003
| 213.958835
| 66
| 0
| 0.344603
| -0.408762
| 0.408762
| 0.344603
| 1.076923
| 1.692308
| 2.384615
| 35.498267
| 10.174056
| 2.080509
| -1.983455
| 2.271648
| -1.986018
| 6.435319
| 0.521646
| 2.14624
| 3.056973
| 516.493896
| 9.422285
| 6.381827
| 7.893684
| 6.198377
| 3.567687
| 4.323616
| 2.52279
| 3.24404
| 1.738319
| 2.476428
| 1.139561
| 1.514804
| -0.99
| 1,131.068422
| 8.601279
| 3.05275
| 1.321162
| 83.685939
| 4.417151
| 5.022633
| 0
| 5.219429
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 29.800041
| 17.667307
| 5.386224
| 5.386224
| 4.417151
| 33.974328
| 0
| 0
| 0
| 0
| 0
| 44.927654
| 0
| 0
| 5.625586
| 0
| 0
| 23.20188
| 0
| 0
| 0
| 0
| 33.477156
| 10.242063
| 10.772448
| 0
| 30.21
| 5.625586
| 4.794537
| 0
| 10.242063
| 10.772448
| 0
| 0
| 24.265468
| 0
| 0
| 27.619031
| 4.69909
| 11.427729
| 11.242006
| 1.268102
| -0.467593
| 0
| 6.886222
| 0
| 0
| 0
| 0
| 13
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 3.0998
| 52.504
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl
|
1,608
| 11.456843
| 11.456843
| 0.405241
| -1.23088
| 0.437713
| 230.22
| 216.108
| 230.090272
| 90
| 0
| 0.323369
| -0.393567
| 0.393567
| 0.323369
| 1.5
| 2.25
| 2.8125
| 16.565585
| 10.120848
| 2.458628
| -2.289411
| 2.243211
| -2.497906
| 5.763387
| -0.065583
| 2.569952
| 2.125142
| 308.27447
| 11.706742
| 8.483666
| 8.483666
| 7.647066
| 5.001542
| 5.001542
| 3.706954
| 3.706954
| 2.662972
| 2.662972
| 1.781705
| 1.781705
| -1.15
| 5,574.226623
| 11.33881
| 4.380096
| 1.778775
| 91.924987
| 25.373234
| 18.311899
| 6.227901
| 0
| 0
| 6.031115
| 4.89991
| 4.794537
| 0
| 0
| 0
| 6.07602
| 12.744711
| 6.606882
| 24.850982
| 6.031115
| 0
| 10.216698
| 0
| 24.5398
| 13.151638
| 12.275975
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 63.942045
| 4.736863
| 0
| 0
| 12.275975
| 0
| 0
| 0
| 102.26
| 37.177797
| 15.007592
| 0
| 0
| 6.544756
| 4.89991
| 6.199955
| 6.07602
| 0
| 5.316789
| 9.84339
| 5.208843
| 0
| 12.616611
| 30.659892
| 0
| 0
| -0.405241
| -1.09204
| 0.011935
| 0
| 0.666667
| 16
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 4
| 7
| 2
| 0
| 1
| 1
| 2
| -2.0357
| 52.1381
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O
|
1,609
| 12.610538
| 12.610538
| 0.093939
| -4.011417
| 0.812379
| 380.494
| 368.398
| 379.962905
| 120
| 0
| 0.252908
| -0.386952
| 0.386952
| 0.252908
| 1.454545
| 2.181818
| 2.772727
| 32.261359
| 10.172396
| 2.390687
| -2.285112
| 2.399641
| -2.376218
| 7.935287
| 0.137289
| 3.0446
| 2.059351
| 898.439114
| 16.120956
| 11.038729
| 14.304715
| 10.192525
| 6.065089
| 10.747622
| 4.745965
| 10.75187
| 3.204831
| 8.975865
| 2.172171
| 7.199487
| -0.82
| 97,488.076343
| 16.052453
| 5.370313
| 2.730881
| 135.273729
| 5.106527
| 8.418358
| 0
| 10.023291
| 10.023291
| 0
| 0
| 21.974568
| 4.305216
| 22.673572
| 6.066367
| 17.512797
| 23.530111
| 6.103966
| 21.942121
| 42.720154
| 0
| 4.305216
| 5.138974
| 21.067081
| 6.544756
| 34.019763
| 0
| 0
| 5.138974
| 0
| 0
| 22.673572
| 32.792094
| 26.591339
| 0
| 16.544565
| 31.997522
| 0
| 0
| 0
| 117.77
| 26.150549
| 21.942121
| 0
| 27.071323
| 11.336786
| 15.24873
| 11.336786
| 6.066367
| 11.44643
| 0
| 5.138974
| 48.755185
| 1.979223
| 0.835603
| 17.012746
| 0.093939
| 0
| 4.745017
| -1.078484
| 0.020966
| -7.864194
| 0.272727
| 22
| 3
| 7
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 2
| 11
| 3
| 0
| 0
| 0
| 3
| 0.6949
| 82.5668
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
|
C1C(C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O
|
1,610
| 12.803336
| 12.803336
| 0.049802
| -4.053717
| 0.791978
| 390.464
| 376.352
| 390.001399
| 130
| 0
| 0.273846
| -0.496766
| 0.496766
| 0.273846
| 1.333333
| 1.958333
| 2.5
| 32.261322
| 10.162904
| 2.392406
| -2.306815
| 2.412297
| -2.384126
| 7.957973
| 0.182276
| 2.982492
| 2.114393
| 979.214412
| 17.698306
| 12.408972
| 14.858462
| 11.141214
| 6.657486
| 10.460366
| 5.103208
| 10.001242
| 3.565354
| 8.457398
| 2.385964
| 6.621686
| -1.66
| 232,515.062519
| 17.172394
| 5.704632
| 2.777132
| 142.746911
| 9.84339
| 14.16787
| 0
| 10.023291
| 10.023291
| 0
| 4.305216
| 21.974568
| 0
| 11.336786
| 0
| 30.331835
| 5.563451
| 25.445907
| 26.678984
| 37.070754
| 0
| 0
| 5.138974
| 14.522325
| 17.95977
| 35.895287
| 0
| 5.749512
| 14.181053
| 5.687386
| 5.749512
| 11.336786
| 35.596675
| 20.046582
| 0
| 11.667418
| 38.750194
| 0
| 0
| 0
| 127
| 26.150549
| 21.942121
| 0
| 20.526566
| 22.773684
| 10.371583
| 7.109798
| 24.265468
| 0
| 0
| 9.875837
| 54.096869
| 0.531753
| 0
| 15.304591
| 0.388743
| 0.557435
| 7.390258
| -1.155207
| -0.219787
| -6.561322
| 0.230769
| 24
| 3
| 8
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 2
| 11
| 3
| 0
| 0
| 0
| 3
| 0.6464
| 88.1778
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
|
COC1=CC=C(C=C1)N2CC(C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O
|
1,611
| 12.891558
| 12.891558
| 0.072436
| -4.471684
| 0.545299
| 419.384
| 407.288
| 419.055147
| 148
| 0
| 0.415989
| -0.480943
| 0.480943
| 0.415989
| 1.137931
| 1.862069
| 2.551724
| 32.13354
| 10.100412
| 2.304094
| -2.083776
| 2.325449
| -2.255196
| 7.180894
| -0.137546
| 3.057216
| 1.783242
| 1,311.027961
| 20.758784
| 14.603158
| 15.419655
| 13.719365
| 8.393749
| 9.210246
| 6.313462
| 7.428662
| 4.307114
| 5.328259
| 3.033495
| 3.963392
| -3.27
| 3,589,819.463632
| 19.06412
| 6.960201
| 3.704273
| 164.403211
| 5.106527
| 5.007624
| 0
| 0
| 5.559267
| 12.145604
| 9.589074
| 9.665781
| 18.269927
| 11.336786
| 18.199101
| 24.265468
| 5.386224
| 39.825802
| 23.07231
| 38.29516
| 0
| 14.764463
| 0
| 19.141877
| 0
| 69.083377
| 0
| 0
| 5.559267
| 13.171245
| 0
| 11.336786
| 25.840296
| 23.936414
| 0
| 16.265003
| 47.259107
| 0
| 20.989069
| 0
| 85.08
| 23.268322
| 22.76032
| 0
| 24.176207
| 20.479992
| 28.151323
| 6.066367
| 24.265468
| 0
| 10.08266
| 5.106527
| 40.323564
| 1.150799
| 28.116871
| 14.473225
| -0.815594
| -1.09026
| 9.834344
| -4.837179
| -0.072436
| 0
| 0.157895
| 29
| 1
| 6
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 1
| 10
| 4
| 0
| 0
| 0
| 4
| 3.7004
| 101.0668
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O
|
1,612
| 5.697568
| 5.697568
| 0.180899
| 0.180899
| 0.743935
| 179.219
| 166.115
| 179.094629
| 70
| 0
| 0.2308
| -0.453595
| 0.453595
| 0.2308
| 1.384615
| 2.153846
| 2.923077
| 16.696677
| 10.076789
| 2.126566
| -2.049239
| 2.320879
| -2.170575
| 5.44103
| 0.173629
| 2.491686
| 2.206951
| 309.793097
| 9.259149
| 7.617461
| 7.617461
| 6.25402
| 4.396118
| 4.396118
| 3.369022
| 3.369022
| 1.994658
| 1.994658
| 1.439705
| 1.439705
| -1.22
| 1,415.277895
| 8.381488
| 3.261617
| 1.75183
| 77.452322
| 15.207393
| 0
| 11.499024
| 6.792942
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 31.040744
| 6.041841
| 0
| 9.473726
| 0
| 0
| 0
| 5.733667
| 19.3864
| 6.792942
| 23.762553
| 0
| 11.499024
| 15.207393
| 0
| 11.499024
| 0
| 12.834783
| 6.420822
| 0
| 12.487189
| 18.199101
| 0
| 0
| 0
| 44.48
| 0
| 0
| 0
| 6.041841
| 6.792942
| 17.919845
| 5.563451
| 0
| 25.122838
| 0
| 15.207393
| 10.462566
| 0
| 0
| 0
| 6.891318
| 1.658865
| 6.127937
| 0.871667
| 2.320981
| 0
| 0.4
| 13
| 2
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1.305
| 49.9184
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC2=C(C=C1)OCO2)N
|
1,613
| 5.31168
| 5.31168
| 0.347587
| 0.347587
| 0.789956
| 193.246
| 178.126
| 193.110279
| 76
| 0
| 0.2308
| -0.453595
| 0.453595
| 0.2308
| 1.357143
| 2.142857
| 2.928571
| 16.69668
| 10.070623
| 2.130528
| -2.09499
| 2.321577
| -2.228807
| 5.441222
| 0.173627
| 2.642535
| 2.123808
| 325.063612
| 9.966255
| 8.540111
| 8.540111
| 6.792025
| 4.85146
| 4.85146
| 3.581461
| 3.581461
| 2.471668
| 2.471668
| 1.523536
| 1.523536
| -1.22
| 2,597.612119
| 9.339487
| 3.881429
| 1.823361
| 84.027235
| 14.790515
| 0
| 11.499024
| 6.792942
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 38.088416
| 6.041841
| 0
| 9.473726
| 0
| 0
| 5.316789
| 0
| 19.3864
| 13.840614
| 23.762553
| 0
| 11.499024
| 14.790515
| 0
| 11.499024
| 0
| 19.882455
| 6.420822
| 0
| 12.487189
| 18.199101
| 0
| 0
| 0
| 30.49
| 0
| 0
| 0
| 0
| 12.834783
| 17.919845
| 5.563451
| 0
| 13.114039
| 24.37326
| 9.473726
| 10.558571
| 0
| 0
| 3.209052
| 1.274167
| 1.719133
| 6.590529
| 1.007083
| 2.504912
| 1.969885
| 0.454545
| 14
| 1
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 1.5657
| 54.7907
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC2=C(C=C1)OCO2)NC
|
1,614
| 11.316549
| 11.316549
| 0.169398
| -0.433241
| 0.41582
| 192.178
| 184.114
| 192.064725
| 72
| 0
| 0.272106
| -0.398647
| 0.398647
| 0.272106
| 1
| 1.642857
| 2.357143
| 16.147582
| 10.128522
| 2.063658
| -2.007281
| 2.17121
| -2.197029
| 5.935278
| 0.976898
| 2.103497
| 3.159366
| 610.747881
| 10.292529
| 7.125898
| 7.125898
| 6.592224
| 3.890299
| 3.890299
| 2.94094
| 2.94094
| 1.952435
| 1.952435
| 1.363582
| 1.363582
| -2.24
| 1,520.828562
| 8.362392
| 2.625053
| 1.04589
| 77.523643
| 11.467335
| 0
| 0
| 0
| 11.118534
| 0
| 19.786438
| 0
| 0
| 0
| 0
| 12.132734
| 11.374773
| 10.772448
| 0
| 22.147221
| 0
| 10.197364
| 0
| 0
| 11.467335
| 32.840342
| 0
| 0
| 22.585869
| 11.374773
| 0
| 0
| 10.197364
| 0
| 0
| 0
| 21.721809
| 0
| 10.772448
| 0
| 117.76
| 11.118534
| 9.589074
| 0
| 16.459835
| 5.687386
| 0
| 12.132734
| 0
| 0
| 10.197364
| 11.467335
| 0
| 0
| 22.615113
| 4.751425
| 10.775545
| 0
| 2.857917
| 0
| 0
| 0
| 0
| 14
| 6
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 4
| 6
| 0
| 0
| 0
| 0
| 2
| -0.6192
| 54.0142
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
|
C1=C(C=C(C2=C1C(=O)NNC2=O)N)N
|
1,615
| 10.849057
| 10.849057
| 0.478333
| -1.291111
| 0.260366
| 200.106
| 196.074
| 200.006936
| 74
| 0
| 0.322208
| -0.285189
| 0.322208
| 0.285189
| 1.285714
| 1.857143
| 2.285714
| 16.784417
| 10.071406
| 2.323354
| -2.101277
| 2.130848
| -2.262531
| 6.471911
| -0.418367
| 2.079654
| 3.169619
| 379.782968
| 10.878315
| 6.576548
| 6.576548
| 6.430428
| 3.275311
| 3.275311
| 2.338709
| 2.338709
| 1.447647
| 1.447647
| 0.824465
| 0.824465
| -2.06
| 1,006.552534
| 10.023752
| 3.358499
| 1.650396
| 76.411322
| 0
| 5.697039
| 0
| 5.783245
| 0
| 11.480284
| 30.117899
| 0
| 0
| 5.226526
| 0
| 0
| 12.15204
| 4.923311
| 24.926891
| 11.56649
| 0
| 5.226526
| 0
| 0
| 0
| 33.660437
| 0
| 0
| 0
| 0
| 0
| 0
| 32.130833
| 9.589074
| 10.114318
| 0
| 23.546119
| 0
| 0
| 0
| 120.98
| 33.110405
| 19.703393
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 10.414506
| 0
| 0
| 30.813762
| 26.696608
| -1.539907
| -2.469537
| 0
| 1.165741
| 0
| 0
| 0
| 14
| 2
| 8
| 1
| 0
| 1
| 0
| 0
| 0
| 7
| 2
| 8
| 2
| 0
| 0
| 0
| 1
| -0.7369
| 38.5864
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 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
| 2
| 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
|
C1=C(C=C(C(=O)C1=O)[N+](=O)[O-])N(O)O
|
1,616
| 11.872241
| 11.872241
| 0.185717
| -4.938716
| 0.355218
| 402.189
| 386.061
| 402.022933
| 142
| 0
| 0.469445
| -0.349377
| 0.469445
| 0.349377
| 1.28
| 1.92
| 2.48
| 31.205998
| 10.167597
| 2.416544
| -2.187564
| 2.444784
| -2.331394
| 7.461164
| -0.04443
| 2.801777
| 2.262737
| 835.998821
| 18.991199
| 12.711848
| 14.500702
| 11.354974
| 6.771085
| 9.831678
| 5.264327
| 7.695652
| 3.316297
| 4.347133
| 2.279096
| 3.194783
| -1.14
| 182,140.740045
| 20.17533
| 7.233874
| 5.676837
| 139.204328
| 24.310509
| 18.435834
| 0
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 0
| 0
| 0
| 6.923737
| 18.181117
| 6.606882
| 42.4881
| 15.645394
| 0
| 9.551078
| 0
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 47.939539
| 22.914454
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 197.61
| 51.93712
| 18.719171
| 0
| 11.984273
| 0
| 4.5671
| 13.120581
| 0
| 4.983979
| 9.047494
| 24.310509
| 37.024135
| 0
| 60.651405
| 0
| -1.24879
| 0
| 0
| -2.718493
| 0.698673
| -9.79582
| 0.6
| 25
| 5
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 5
| 15
| 6
| 0
| 1
| 1
| 2
| -1.28028
| 79.4999
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O
|
1,617
| 11.952343
| 11.952343
| 0.023896
| -0.590303
| 0.676735
| 330.292
| 316.18
| 330.073953
| 124
| 0
| 0.227525
| -0.507966
| 0.507966
| 0.227525
| 0.916667
| 1.5
| 2.083333
| 16.489294
| 10.037768
| 2.279148
| -2.168272
| 2.505405
| -2.064016
| 5.836845
| 0.348295
| 2.549049
| 2.389024
| 925.242656
| 17.430357
| 12.861385
| 12.861385
| 11.472764
| 6.906655
| 6.906655
| 4.98961
| 4.98961
| 3.592129
| 3.592129
| 2.479887
| 2.479887
| -3.35
| 261,430.438821
| 15.542066
| 5.69264
| 2.264693
| 135.830631
| 29.210459
| 17.073211
| 17.259271
| 16.927814
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 11.629819
| 14.219595
| 29.210459
| 0
| 0
| 0
| 0
| 0
| 14.219595
| 40.555163
| 0
| 51.394957
| 14.902516
| 0
| 28.747559
| 0
| 29.539177
| 0
| 0
| 0
| 39.543523
| 0
| 22.647398
| 0
| 109.36
| 16.927814
| 20.114119
| 0
| 34.332482
| 5.563451
| 6.066367
| 26.352329
| 12.132734
| 0
| 0
| 13.890877
| 15.717416
| 0
| 11.952343
| 30.068678
| -0.177863
| -1.065598
| 7.107116
| 0
| 0
| 2.564573
| 0.117647
| 24
| 3
| 7
| 1
| 1
| 2
| 1
| 0
| 1
| 7
| 3
| 7
| 3
| 0
| 0
| 0
| 3
| 2.5456
| 85.1344
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C2=C(C(=C(OC2=CC1=O)C3=CC=C(C=C3)O)OC)O)O
|
1,618
| 12.806764
| 12.806764
| 0.130018
| -0.924437
| 0.199583
| 415.535
| 378.239
| 415.279469
| 168
| 0
| 0.243631
| -0.353058
| 0.353058
| 0.243631
| 0.965517
| 1.551724
| 2
| 16.467019
| 9.844512
| 2.357183
| -2.32306
| 2.220144
| -2.577843
| 5.931899
| -0.137921
| 2.608653
| 5.299329
| 573.827389
| 22.775656
| 18.295385
| 18.295385
| 13.326823
| 9.844305
| 9.844305
| 8.683182
| 8.683182
| 4.293636
| 4.293636
| 2.767717
| 2.767717
| -2.2
| 678,774.02952
| 26.8
| 12.381037
| 10.227984
| 172.241909
| 21.684033
| 12.083682
| 0
| 23.628719
| 0
| 0
| 24.385402
| 5.480097
| 0
| 0
| 34.618686
| 24.677455
| 25.42824
| 0
| 24.385402
| 23.628719
| 0
| 21.430462
| 22.98447
| 66.467748
| 13.089513
| 0
| 0
| 0
| 27.16413
| 0
| 0
| 0
| 54.009166
| 19.178149
| 17.250803
| 54.384066
| 0
| 0
| 0
| 0
| 162.65
| 41.138117
| 19.178149
| 0
| 24.790664
| 12.965578
| 0
| 5.480097
| 27.694949
| 13.847474
| 15.950366
| 10.940921
| 0
| 0
| 49.13085
| 16.681444
| 6.241415
| -2.586013
| -1.727742
| 0.214807
| 11.295239
| 0
| 0.789474
| 29
| 7
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 10
| 11
| 0
| 0
| 0
| 0
| -0.3453
| 108.5457
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
|
1,619
| 10.55907
| 10.55907
| 0.011733
| -0.826078
| 0.521413
| 231.292
| 210.124
| 231.147058
| 94
| 0
| 0.303183
| -0.48123
| 0.48123
| 0.303183
| 1.125
| 1.75
| 2.1875
| 16.368139
| 9.915476
| 2.163498
| -2.178672
| 2.167502
| -2.281232
| 5.66799
| -0.138324
| 2.136765
| 3.680081
| 228.024452
| 12.552042
| 9.685615
| 9.685615
| 7.430428
| 5.623082
| 5.623082
| 4.210133
| 4.210133
| 2.645936
| 2.645936
| 1.634667
| 1.634667
| -1.1
| 2,010.695558
| 14.9
| 8.098803
| 8.228319
| 95.640075
| 15.946722
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.841643
| 25.683286
| 18.883484
| 0
| 19.802129
| 11.938611
| 0
| 0
| 11.651574
| 51.490508
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.193506
| 9.589074
| 5.917906
| 45.448667
| 0
| 0
| 0
| 0
| 100.62
| 11.938611
| 9.589074
| 0
| 24.80139
| 6.420822
| 19.262465
| 0
| 0
| 6.923737
| 0
| 15.946722
| 0
| 0
| 20.811398
| 17.106459
| 5.690464
| -1.620886
| -0.129098
| 3.331291
| 1.810373
| 0
| 0.818182
| 16
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 9
| 0
| 0
| 0
| 0
| 1.4596
| 60.113
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C(CCCCCC(=O)O)CC(=O)O)N
|
1,620
| 13.0307
| 13.0307
| 0.034741
| -4.012808
| 0.327992
| 503.624
| 474.392
| 503.187877
| 186
| 0
| 0.321588
| -0.480047
| 0.480047
| 0.321588
| 0.972222
| 1.638889
| 2.333333
| 32.233273
| 9.891692
| 2.27024
| -2.33582
| 2.304825
| -2.417816
| 7.891613
| -0.138449
| 3.315131
| 1.250305
| 1,441.203471
| 25.122745
| 19.800559
| 20.617055
| 17.403817
| 12.10645
| 13.589613
| 9.24164
| 10.95562
| 6.972567
| 8.460154
| 4.987455
| 6.176642
| -3.62
| 208,815,493.666264
| 24.091139
| 10.164156
| 5.146812
| 210.37635
| 14.990416
| 6.041841
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 8.417797
| 4.722095
| 0
| 48.530937
| 60.218288
| 42.297489
| 4.895483
| 18.318862
| 32.582908
| 0
| 9.706073
| 0
| 36.117695
| 17.989423
| 96.186518
| 0
| 0
| 9.622005
| 5.687386
| 0
| 0
| 43.608962
| 21.23865
| 0
| 29.886452
| 89.955099
| 0
| 10.902925
| 0
| 102.5
| 22.034437
| 18.318862
| 0
| 11.316305
| 5.917906
| 48.084919
| 5.563451
| 30.462312
| 30.331835
| 38.871451
| 0
| 28.441631
| 0
| 17.333796
| 10.606684
| 3.955709
| -0.682256
| 23.465957
| 3.844427
| 1.796859
| -4.012808
| 0.25
| 36
| 3
| 7
| 0
| 1
| 1
| 3
| 1
| 4
| 4
| 3
| 8
| 8
| 0
| 1
| 1
| 5
| 4.5261
| 140.82
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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)NC(CC4=CNC5=CC=CC=C54)C(=O)O
|
1,621
| 10.148586
| 10.148586
| 0.312602
| 0.312602
| 0.216522
| 591.615
| 556.335
| 590.160261
| 198
| 0
| 0.118904
| -0.507913
| 0.507913
| 0.118904
| 0.842105
| 1.578947
| 2.315789
| 79.918731
| 9.978255
| 2.174603
| -2.16262
| 2.414772
| -2.245142
| 9.103233
| 0.237564
| 3.686435
| 1.228393
| 1,388.859386
| 25.898766
| 21.794886
| 24.197379
| 18.619326
| 13.819098
| 15.428593
| 10.597582
| 12.504118
| 7.858867
| 9.840976
| 5.763434
| 7.575063
| -2.38
| 955,672,526.368541
| 25.874276
| 11.786259
| 5.937701
| 237.530256
| 9.84339
| 18.105906
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 11.336786
| 28.062678
| 134.4541
| 27.139299
| 0
| 9.84339
| 37.352874
| 0
| 9.799819
| 0
| 38.648865
| 39.330664
| 81.826745
| 0
| 21.939622
| 4.736863
| 0
| 11.499024
| 27.26673
| 54.237011
| 12.965578
| 0
| 42.373641
| 65.13639
| 0
| 20.526743
| 0
| 35.94
| 0
| 5.106527
| 0
| 0
| 5.749512
| 36.566648
| 88.852209
| 17.403153
| 6.066367
| 74.2607
| 4.736863
| 8.358349
| 5.610921
| 6.270969
| 11.36248
| 5.151321
| 1.234615
| 21.133833
| 6.083412
| 7.544098
| 0
| 0.375
| 38
| 1
| 4
| 0
| 2
| 2
| 3
| 1
| 4
| 5
| 1
| 6
| 9
| 0
| 2
| 2
| 6
| 7.6976
| 161.5538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(S3)C=C(C=C4)O)CC5=CC(=C(C=C5)CN6CCCC6)Br
|
1,622
| 11.664152
| 11.664152
| 0.151945
| -2.977845
| 0.221498
| 377.378
| 362.258
| 377.068156
| 136
| 0
| 0.352175
| -0.476559
| 0.476559
| 0.352175
| 1.269231
| 2
| 2.576923
| 32.178534
| 10.166057
| 2.181667
| -2.11446
| 2.228169
| -2.1703
| 7.721808
| -0.132094
| 2.932477
| 2.641105
| 1,008.161608
| 19.26722
| 13.286141
| 14.180569
| 12.328606
| 7.211959
| 8.574711
| 5.118585
| 6.100282
| 3.362706
| 3.961593
| 2.292958
| 2.834652
| -3.4
| 534,464.513565
| 18.931801
| 8.119133
| 4.36074
| 148.915802
| 20.557678
| 22.219059
| 6.286161
| 5.90718
| 0
| 5.969305
| 9.589074
| 13.212334
| 0
| 0
| 12.142387
| 23.772206
| 17.789564
| 11.316305
| 27.907936
| 40.201366
| 0
| 4.400695
| 5.733667
| 0
| 11.069642
| 59.447947
| 0
| 0
| 11.050456
| 5.817863
| 0
| 0
| 41.840518
| 20.293232
| 0
| 10.357989
| 53.884496
| 0
| 5.516701
| 0
| 148.04
| 34.030535
| 27.907936
| 0
| 16.954419
| 11.802861
| 12.15204
| 0
| 34.863006
| 0
| 5.316789
| 5.733667
| 23.721124
| 0
| 33.904137
| 12.082588
| 5.120081
| -2.809358
| 6.677277
| 4.022737
| 0
| -2.977845
| 0.0625
| 26
| 4
| 9
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 4
| 10
| 8
| 0
| 0
| 0
| 2
| 0.1553
| 94.5852
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=CC(=C(N2C=C1)NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)C=O
|
1,623
| 9.966898
| 9.966898
| 0.027083
| 0.027083
| 0.449988
| 176.22
| 160.092
| 176.127326
| 72
| 0
| 0.09621
| -0.330423
| 0.330423
| 0.09621
| 1.583333
| 2.166667
| 2.5
| 16.625907
| 10.315848
| 2.147385
| -2.271845
| 2.022133
| -2.42209
| 4.552906
| -0.25953
| 2.038509
| 3.93623
| 130.716493
| 9.560478
| 7.473124
| 7.473124
| 5.629428
| 3.91995
| 3.91995
| 2.749027
| 2.749027
| 1.490226
| 1.490226
| 0.854387
| 0.854387
| -0.72
| 356.739076
| 11.28
| 5.870733
| 3.607551
| 71.806796
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 5.207253
| 0
| 5.008913
| 4.907065
| 5.281223
| 26.813052
| 12.586597
| 5.285885
| 5.207253
| 0
| 0
| 10.290136
| 11.019552
| 26.310137
| 13.089513
| 4.907065
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 34.628743
| 0
| 4.907065
| 20.268296
| 5.285885
| 0
| 0
| 0
| 82.16
| 0
| 4.907065
| 0
| 6.041841
| 24.791558
| 0
| 5.008913
| 0
| 13.847474
| 5.285885
| 10.940921
| 0
| 0
| 9.966898
| 13.091149
| 5.283007
| 0
| 0.027083
| 0.713056
| 4.752141
| 0
| 1
| 12
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 6
| 6
| 0
| 0
| 0
| 0
| 0.3332
| 44.9339
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N(CCCN)N(N=O)O
|
1,624
| 5.507465
| 5.507465
| 0.828125
| 0.828125
| 0.598154
| 186.343
| 160.135
| 186.209599
| 80
| 0
| -0.000672
| -0.330425
| 0.330425
| 0.000672
| 0.846154
| 1.307692
| 1.692308
| 15.109824
| 10.227612
| 2.013555
| -2.208092
| 1.991952
| -2.280187
| 4.574946
| 0.263406
| 2.167177
| 3.46799
| 75.071519
| 9.941311
| 9.388525
| 9.388525
| 6.346065
| 5.771145
| 5.771145
| 3.690976
| 3.690976
| 2.334256
| 2.334256
| 1.413745
| 1.413745
| -0.08
| 758.511806
| 12.92
| 10.003893
| 8.25557
| 83.488397
| 10.633577
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.689118
| 45.44149
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 5.733667
| 45.951583
| 26.179026
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 31.078935
| 0
| 0
| 45.951583
| 0
| 0
| 0
| 0
| 29.26
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 45.317556
| 0
| 0
| 18.747384
| 5.733667
| 0
| 0
| 2.555417
| 0
| 5.507465
| 0
| 0
| 6.395337
| 9.041781
| 0
| 1
| 13
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 9
| 0
| 0
| 0
| 0
| 2.2374
| 59.9274
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCN(CCCC)CCCN
|
1,625
| 12.979282
| 12.979282
| 0.170573
| -0.282486
| 0.879732
| 322.364
| 304.22
| 322.131742
| 122
| 0
| 0.211383
| -0.391572
| 0.391572
| 0.211383
| 1.166667
| 1.833333
| 2.416667
| 16.25071
| 9.939305
| 2.412174
| -2.151977
| 2.375289
| -2.230274
| 6.249816
| 0.0963
| 3.218242
| 1.935406
| 893.080877
| 17.007707
| 13.613803
| 13.613803
| 11.540913
| 7.994123
| 7.994123
| 6.358259
| 6.358259
| 4.830321
| 4.830321
| 3.566982
| 3.566982
| -2.66
| 524,071.401725
| 14.902364
| 5.175588
| 1.978517
| 139.367955
| 14.573537
| 5.693928
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 30.331835
| 12.487189
| 31.273741
| 23.561301
| 14.695602
| 11.56649
| 0
| 9.467009
| 7.047672
| 19.57246
| 6.544756
| 58.925726
| 0
| 11.257379
| 0
| 0
| 0
| 0
| 38.726624
| 13.654554
| 0
| 33.333643
| 42.104895
| 0
| 11.257379
| 0
| 62.31
| 0
| 14.695602
| 0
| 24.215213
| 22.51787
| 17.802136
| 6.07602
| 11.614772
| 42.155482
| 0
| 0
| 1.731541
| 0
| 27.551739
| 9.935679
| 3.275616
| -0.352905
| 9.804557
| 1.434617
| 2.517594
| 1.768229
| 0.263158
| 24
| 1
| 5
| 1
| 1
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 3
| 0
| 1
| 1
| 4
| 2.1514
| 89.6838
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CN1C2=CC(=O)C3=C(C2=O)C(=C(N3C)C4=CC=CC=C4)CO
|
1,626
| 11.119549
| 11.119549
| 0.042963
| -1.676391
| 0.709854
| 259.217
| 250.145
| 259.048072
| 96
| 0
| 0.39424
| -0.477583
| 0.477583
| 0.39424
| 0.947368
| 1.526316
| 2.052632
| 16.379567
| 10.047376
| 2.169605
| -2.082546
| 2.238131
| -2.227
| 6.365388
| -0.147121
| 2.370456
| 2.564924
| 692.493097
| 13.991199
| 9.583274
| 9.583274
| 8.986071
| 5.291637
| 5.291637
| 3.809372
| 3.809372
| 2.558712
| 2.558712
| 1.696435
| 1.696435
| -2.89
| 17,840.05475
| 12.563899
| 4.771172
| 2.518774
| 106.83079
| 15.529843
| 0
| 0
| 0
| 0
| 17.84579
| 4.794537
| 9.589074
| 0
| 0
| 24.265468
| 22.905183
| 0
| 11.250838
| 24.596666
| 34.305625
| 0
| 0
| 0
| 0
| 5.316789
| 41.961654
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 28.058845
| 9.589074
| 0
| 10.357989
| 36.398202
| 0
| 10.772448
| 0
| 103.7
| 17.84579
| 14.383612
| 0
| 11.250838
| 10.772448
| 0
| 12.132734
| 24.265468
| 0
| 5.316789
| 10.213055
| 0
| 0
| 32.726538
| 21.058847
| -0.201944
| -4.200259
| 9.783485
| 0
| 0
| 0
| 0
| 19
| 3
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 3
| 6
| 2
| 0
| 0
| 0
| 2
| 1.5611
| 67.1728
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O
|
1,627
| 10.649208
| 10.649208
| 0.035494
| -4.257577
| 0.634385
| 217.117
| 209.053
| 217.014009
| 76
| 0
| 0.354285
| -0.476502
| 0.476502
| 0.354285
| 1.5
| 2.142857
| 2.642857
| 31.19089
| 10.201295
| 2.193419
| -2.051474
| 2.389768
| -2.048785
| 7.504227
| 0.068929
| 2.012103
| 3.082191
| 398.821557
| 10.767585
| 6.991722
| 7.886149
| 6.399665
| 3.617234
| 5.414838
| 2.639083
| 4.284679
| 1.470166
| 2.222796
| 0.980663
| 1.679646
| -1.23
| 917.519095
| 10.848309
| 3.875068
| 2.91794
| 79.388099
| 14.893351
| 0
| 5.693928
| 0
| 0
| 13.565068
| 4.565048
| 9.778516
| 0
| 0
| 6.066367
| 11.629819
| 6.196844
| 6.16191
| 24.252936
| 13.565068
| 0
| 4.983979
| 0
| 6.16191
| 0
| 29.586957
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 25.846634
| 10.726958
| 0
| 16.051917
| 18.329578
| 0
| 0
| 0
| 107.72
| 19.726978
| 9.359585
| 0
| 11.257379
| 0
| 0
| 18.329578
| 0
| 0
| 4.983979
| 14.893351
| 10.649208
| 0
| 31.447046
| 8.64703
| -0.287816
| -1.297176
| 2.756921
| 0.647919
| 0
| -4.257577
| 0.142857
| 14
| 3
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 7
| 3
| 0
| 0
| 0
| 1
| 0.4575
| 46.9444
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O
|
1,628
| 10.756605
| 10.756605
| 0.567577
| -0.773673
| 0.48778
| 162.279
| 152.199
| 162.017307
| 52
| 0
| 0.042584
| -0.258939
| 0.258939
| 0.042584
| 1.555556
| 2.222222
| 2.666667
| 32.197235
| 10.75004
| 1.886024
| -1.882726
| 1.851878
| -1.956912
| 7.851743
| 0.686621
| 1.845724
| 3.378555
| 129.01955
| 7.112884
| 5.117081
| 6.828005
| 4.30806
| 2.560294
| 4.564726
| 1.446608
| 3.29107
| 0.69127
| 2.073811
| 0.349845
| 1.307735
| -0.02
| 90.440465
| 8.98
| 6.105313
| 5.857259
| 63.714076
| 0
| 0
| 0
| 0
| 0
| 0
| 4.208898
| 0
| 12.628789
| 6.578936
| 12.15204
| 5.408052
| 22.305276
| 0
| 4.208898
| 23.428358
| 0
| 0
| 0
| 0
| 11.505707
| 24.139028
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 15.714606
| 10.799569
| 0
| 0
| 24.139028
| 0
| 0
| 0
| 17.07
| 10.799569
| 4.208898
| 0
| 0
| 11.505707
| 0
| 0
| 17.560092
| 0
| 19.207725
| 0
| 10.756605
| 3.822536
| 0
| 1.598203
| 0
| 1.146466
| 0
| 3.421816
| 3.472491
| -0.773673
| 0.333333
| 9
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 0
| 1.3646
| 46.1994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCS(=O)CC=CS
|
1,629
| 13.559377
| 13.559377
| 0.107374
| -0.86939
| 0.279218
| 468.557
| 440.333
| 468.216141
| 178
| 0
| 0.251706
| -0.383682
| 0.383682
| 0.251706
| 0.828571
| 1.4
| 2.028571
| 16.160973
| 9.882266
| 2.32449
| -2.33783
| 2.249035
| -2.464867
| 6.014713
| -0.134251
| 2.916119
| 1.481467
| 1,219.219395
| 24.785882
| 19.31534
| 19.31534
| 16.935561
| 11.621041
| 11.621041
| 8.641473
| 8.641473
| 6.326781
| 6.326781
| 4.358293
| 4.358293
| -4.26
| 91,796,266.438844
| 23.883372
| 10.778285
| 5.63287
| 204.008685
| 15.950366
| 11.877461
| 5.783245
| 5.90718
| 5.90718
| 0
| 19.792895
| 0
| 0
| 0
| 72.796405
| 30.537829
| 35.697773
| 0
| 14.383612
| 23.433224
| 5.409284
| 10.216698
| 11.651574
| 18.883484
| 13.089513
| 107.182945
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 41.422647
| 4.794537
| 11.32719
| 50.726364
| 84.929139
| 0
| 0
| 0
| 116.35
| 11.949021
| 14.383612
| 0
| 23.443951
| 48.184962
| 0
| 6.066367
| 35.231745
| 48.530937
| 5.316789
| 11.142951
| 0
| 0
| 41.156152
| 10.478103
| 7.681779
| -0.789736
| 23.924734
| 1.157898
| 0.89107
| 0
| 0.214286
| 35
| 4
| 7
| 0
| 1
| 1
| 3
| 0
| 3
| 4
| 3
| 7
| 7
| 0
| 1
| 1
| 4
| 3.56327
| 134.1838
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)NC(=O)C4=CC=CC(=C4)C(=N)N
|
1,630
| 12.90618
| 12.90618
| 0.130683
| -0.296001
| 0.699149
| 373.246
| 356.11
| 372.036107
| 118
| 0
| 0.289752
| -0.480381
| 0.480381
| 0.289752
| 1.043478
| 1.695652
| 2.347826
| 79.918731
| 9.824199
| 2.266914
| -2.215006
| 2.36149
| -2.185974
| 9.102996
| 0.325309
| 2.520679
| 2.266212
| 894.626943
| 16.560113
| 12.915177
| 14.501174
| 10.986071
| 7.489063
| 8.282061
| 5.919412
| 6.835088
| 4.020144
| 4.54881
| 2.973842
| 3.238175
| -2.07
| 167,342.81157
| 15.811596
| 6.203557
| 2.909154
| 142.258051
| 9.523678
| 5.58302
| 0
| 5.42879
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 54.042887
| 35.746826
| 10.390626
| 10.949676
| 9.523678
| 26.899188
| 0
| 0
| 5.917906
| 19.76538
| 0
| 74.353887
| 0
| 5.946308
| 5.42879
| 0
| 5.946308
| 15.929944
| 5.106527
| 0
| 5.917906
| 30.892283
| 62.215344
| 0
| 10.969244
| 0
| 50.44
| 0
| 9.901065
| 0
| 23.21091
| 16.532696
| 10.036171
| 0
| 24.265468
| 38.112943
| 15.929944
| 4.417151
| 6.467115
| 3.419708
| 12.90618
| 10.837602
| 1.518643
| -0.397766
| 14.774745
| 0
| 4.057107
| 0
| 0.210526
| 23
| 1
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 5.049
| 94.9718
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)O
|
1,631
| 12.256629
| 12.256629
| 0.078946
| -0.11279
| 0.8721
| 335.407
| 314.239
| 335.163377
| 128
| 0
| 0.231843
| -0.367982
| 0.367982
| 0.231843
| 1
| 1.72
| 2.44
| 16.150928
| 9.929427
| 2.295803
| -2.337686
| 2.342173
| -2.452057
| 6.025213
| -0.118258
| 2.97894
| 1.44632
| 779.783205
| 17.225404
| 14.01996
| 14.01996
| 12.241515
| 8.674413
| 8.674413
| 6.628085
| 6.628085
| 5.115212
| 5.115212
| 3.642518
| 3.642518
| -2.82
| 961,363.622382
| 15.692856
| 6.589177
| 3.094296
| 146.788946
| 15.116608
| 0
| 0
| 12.317275
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 30.331835
| 35.746826
| 37.553798
| 5.917906
| 9.589074
| 23.692048
| 0
| 4.89991
| 0
| 12.338728
| 36.395724
| 59.65784
| 0
| 0
| 10.216698
| 11.374773
| 0
| 0
| 43.39621
| 16.009896
| 0
| 17.044809
| 48.530937
| 0
| 0
| 0
| 52.65
| 0
| 9.589074
| 0
| 11.825086
| 6.420822
| 49.40341
| 5.687386
| 4.89991
| 24.265468
| 34.482167
| 0
| 0
| 0
| 27.157616
| 2.960158
| 4.34855
| -0.033845
| 16.350736
| 1.631916
| 3.251535
| 0
| 0.3
| 25
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 5
| 4
| 0
| 1
| 1
| 4
| 2.2434
| 97.8087
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O
|
1,632
| 10.116234
| 10.116234
| 0.289035
| 0.289035
| 0.242804
| 543.733
| 506.437
| 543.255563
| 204
| 0
| 0.212736
| -0.507913
| 0.507913
| 0.212736
| 0.794872
| 1.487179
| 2.153846
| 32.133534
| 9.991669
| 2.165736
| -2.147934
| 2.409093
| -2.246745
| 7.221189
| 0.231767
| 3.727049
| 1.151309
| 1,358.195626
| 26.442736
| 22.47949
| 23.295987
| 19.208643
| 14.212493
| 15.028989
| 10.590459
| 11.642658
| 7.810278
| 9.054182
| 5.639316
| 6.884021
| -3.13
| 1,771,241,151.720248
| 26.11115
| 12.368467
| 6.545023
| 234.360844
| 14.580253
| 24.712788
| 0
| 5.879988
| 0
| 0
| 9.799819
| 4.983979
| 0
| 11.336786
| 12.132734
| 111.194463
| 40.493242
| 0
| 14.580253
| 21.42293
| 0
| 14.783798
| 0
| 32.104108
| 52.482302
| 71.92105
| 0
| 27.819611
| 9.473726
| 0
| 17.379012
| 11.336786
| 72.372628
| 6.420822
| 0
| 36.810189
| 60.794147
| 0
| 20.526743
| 0
| 58.06
| 0
| 5.106527
| 0
| 5.749512
| 12.48687
| 42.1301
| 73.252587
| 17.403153
| 24.395945
| 45.115633
| 9.473726
| 13.019445
| 1.700359
| 10.713386
| 11.287234
| 3.548515
| 1.873629
| 18.206332
| 7.900437
| 8.083998
| 0
| 0.40625
| 39
| 1
| 6
| 0
| 2
| 2
| 2
| 2
| 4
| 7
| 1
| 7
| 11
| 0
| 2
| 2
| 6
| 6.2089
| 158.3068
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=C3C=CC(=C4)O)C5=CN=C(C=C5)OCCN6CCCC6
|
1,633
| 6.058814
| 6.058814
| 0.755407
| 0.755407
| 0.207953
| 526.746
| 488.442
| 526.265399
| 198
| 0
| 0.118904
| -0.492264
| 0.492264
| 0.118904
| 0.631579
| 1.184211
| 1.789474
| 32.133534
| 9.986617
| 2.155261
| -2.149728
| 2.400229
| -2.245238
| 7.220965
| 0.237465
| 3.7287
| 1.130606
| 1,303.344493
| 25.572493
| 22.239763
| 23.05626
| 18.814796
| 14.218405
| 15.034901
| 10.545422
| 11.597621
| 7.868899
| 9.131034
| 5.71532
| 6.942299
| -2.86
| 1,261,256,925.764355
| 25.419913
| 12.332042
| 6.227864
| 230.346962
| 9.473726
| 24.712788
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 11.336786
| 30.331835
| 122.824282
| 22.66658
| 0
| 9.473726
| 21.42293
| 0
| 9.799819
| 0
| 32.104108
| 52.482302
| 83.923308
| 0
| 21.939622
| 9.473726
| 0
| 11.499024
| 11.336786
| 62.282122
| 6.420822
| 0
| 36.810189
| 72.796405
| 0
| 20.526743
| 0
| 24.94
| 0
| 0
| 0
| 0
| 0
| 44.223122
| 83.515958
| 0
| 11.336786
| 82.596224
| 9.473726
| 13.432328
| 1.886192
| 6.33004
| 1.351277
| 3.967153
| 1.916292
| 26.170098
| 6.197324
| 8.415963
| 0
| 0.393939
| 38
| 0
| 4
| 0
| 2
| 2
| 3
| 1
| 4
| 5
| 0
| 5
| 11
| 0
| 2
| 2
| 6
| 7.1083
| 158.847
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=CC=CC=C43)C5=CC=C(C=C5)OCCN6CCCC6
|
1,634
| 12.986306
| 12.986306
| 0.21426
| -5.153173
| 0.495052
| 488.488
| 465.304
| 488.134125
| 180
| 0
| 0.451703
| -0.3441
| 0.451703
| 0.3441
| 1.060606
| 1.666667
| 2.181818
| 32.23862
| 9.991602
| 2.445447
| -2.227765
| 2.21916
| -2.504982
| 7.903066
| -0.174477
| 2.737925
| 2.483518
| 1,178.421774
| 24.974327
| 17.933856
| 18.750353
| 15.263875
| 9.674647
| 11.15781
| 7.350406
| 8.969652
| 4.603566
| 5.629666
| 2.943718
| 3.490646
| -3.19
| 8,128,253.193173
| 26.065442
| 10.168759
| 6.648334
| 187.729508
| 5.316789
| 12.232143
| 0
| 5.90718
| 21.551841
| 6.176299
| 23.672806
| 4.722095
| 21.589042
| 0
| 44.17931
| 23.614092
| 7.047672
| 11.735769
| 31.178116
| 27.58714
| 0
| 14.605983
| 5.917906
| 32.61037
| 11.769767
| 52.818374
| 0
| 11.257379
| 20.320245
| 18.858631
| 0
| 0
| 43.941133
| 26.34316
| 5.917906
| 13.847474
| 47.259107
| 0
| 11.257379
| 0
| 126.37
| 52.139823
| 35.972654
| 0
| 11.381314
| 5.563451
| 11.614772
| 25.980209
| 30.331835
| 14.760978
| 0
| 0
| 67.227851
| 0
| 37.29357
| 2.036849
| -0.582608
| -4.01539
| 9.048166
| -5.153173
| 1.915824
| -2.937755
| 0.35
| 33
| 3
| 9
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 3
| 13
| 9
| 0
| 0
| 0
| 2
| 1.6636
| 115.5709
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)C2=CC=CC=C2
|
1,635
| 12.760987
| 12.760987
| 0.088037
| -1.200415
| 0.193965
| 542.713
| 496.345
| 542.324354
| 216
| 0
| 0.312953
| -0.480718
| 0.480718
| 0.312953
| 1.102564
| 1.769231
| 2.333333
| 16.545343
| 9.403698
| 2.69075
| -2.63468
| 2.730291
| -2.613204
| 5.914239
| -0.194494
| 3.033898
| 1.723887
| 1,117.55137
| 29.129028
| 24.581569
| 24.581569
| 18.056275
| 14.481486
| 14.481486
| 14.008319
| 14.008319
| 11.78818
| 11.78818
| 9.798401
| 9.798401
| -2.28
| 187,105,178.680558
| 29.696625
| 9.969555
| 4.341642
| 231.998027
| 19.744455
| 17.805117
| 5.783245
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 37.993441
| 93.452945
| 25.180371
| 6.103966
| 34.128066
| 24.008016
| 0
| 0
| 45.331586
| 105.619845
| 0
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 46.429004
| 23.915012
| 45.331586
| 93.411912
| 23.298249
| 0
| 0
| 0
| 117.97
| 35.47944
| 29.391204
| 0
| 46.202756
| 19.262465
| 31.12173
| 12.496842
| 12.999757
| 13.847474
| 26.847232
| 4.736863
| 5.587579
| 0
| 49.628225
| 21.915541
| -0.0877
| -2.426133
| 0
| 7.328299
| 13.387523
| 0
| 0.75
| 39
| 2
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 7
| 7
| 3
| 0
| 3
| 4
| 5.2993
| 146.4886
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CC(=O)CC(C=O)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)OC(=O)C)C)C)C)O)C
|
1,636
| 13.29931
| 13.29931
| 0.164271
| -0.554832
| 0.522855
| 448.091
| 405.755
| 447.290407
| 174
| 0
| 0.136383
| -0.388245
| 0.388245
| 0.136383
| 0.935484
| 1.741935
| 2.548387
| 35.495745
| 9.516566
| 2.639897
| -2.594306
| 2.663888
| -2.667916
| 6.203733
| -0.175335
| 3.089711
| 1.307152
| 753.518466
| 21.706378
| 19.732317
| 20.488246
| 14.697362
| 13.330082
| 13.766518
| 13.160004
| 13.777217
| 11.767441
| 12.163833
| 10.331425
| 10.618708
| -0.12
| 14,717,833.483194
| 21.415766
| 7.188518
| 3.007364
| 193.211615
| 5.106527
| 5.783245
| 0
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 11.60094
| 13.847474
| 105.130643
| 36.847169
| 5.601051
| 9.901065
| 17.384185
| 0
| 4.89991
| 52.758239
| 95.578586
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 45.899174
| 4.794537
| 52.758239
| 78.558606
| 0
| 0
| 0
| 0
| 40.54
| 5.601051
| 9.901065
| 0
| 16.709984
| 47.332522
| 44.566771
| 32.228043
| 0
| 0
| 25.671121
| 11.60094
| 0
| 6.542268
| 15.973974
| 12.021135
| -0.390561
| 5.220901
| 0.35431
| 10.04747
| 9.341615
| 0
| 0.962963
| 31
| 1
| 3
| 4
| 2
| 6
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 4
| 2
| 6
| 6
| 5.1328
| 123.8868
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Cl)C)(C)O
|
1,637
| 5.048611
| 5.048611
| 0.356481
| 0.356481
| 0.440166
| 84.082
| 80.05
| 84.043596
| 32
| 0
| 0.215233
| -0.368174
| 0.368174
| 0.215233
| 1.833333
| 2.666667
| 2.833333
| 15.230564
| 11.120753
| 1.751527
| -1.678426
| 1.762651
| -1.83882
| 5.073701
| 1.09815
| 1.863826
| 3.049648
| 109.108506
| 4.405777
| 3.049128
| 3.049128
| 2.893847
| 1.502287
| 1.502287
| 0.870713
| 0.870713
| 0.433655
| 0.433655
| 0.214939
| 0.214939
| -1.06
| 33.548875
| 3.142429
| 0.965202
| 0.313601
| 34.388204
| 5.733667
| 6.32732
| 0
| 5.948339
| 0
| 0
| 0
| 10.08266
| 5.098682
| 0
| 0
| 0
| 0
| 0
| 0
| 5.948339
| 0
| 15.181342
| 0
| 0
| 5.733667
| 6.32732
| 0
| 0
| 5.733667
| 5.948339
| 0
| 0
| 15.181342
| 0
| 0
| 0
| 6.32732
| 0
| 0
| 0
| 67.59
| 0
| 0
| 0
| 0
| 5.948339
| 0
| 6.32732
| 0
| 0
| 15.181342
| 5.733667
| 0
| 0
| 3.527778
| 5.877315
| 5.048611
| 0.356481
| 0
| 1.356481
| 0
| 0
| 0
| 6
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| -0.6131
| 20.7951
| 0
| 0
| 0
| 1
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NNC(=N1)N
|
1,638
| 11.059197
| 11.059197
| 0.005952
| -0.472315
| 0.741292
| 197.665
| 185.569
| 197.060742
| 70
| 0
| 0.164036
| -0.321194
| 0.321194
| 0.164036
| 1.384615
| 2
| 2.538462
| 35.495663
| 10.043755
| 2.113334
| -2.073349
| 2.021876
| -2.330342
| 6.278715
| -0.117409
| 2.17834
| 2.547231
| 273.513052
| 9.681798
| 7.241878
| 7.997807
| 6.236382
| 4.119433
| 4.653955
| 2.896159
| 3.16342
| 1.84371
| 2.107122
| 1.080961
| 1.279157
| -0.86
| 949.756396
| 10.222372
| 4.997
| 3.167787
| 82.695851
| 5.733667
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 11.60094
| 30.331835
| 11.984273
| 0
| 11.921844
| 4.794537
| 17.384185
| 0
| 0
| 5.733667
| 12.462662
| 5.880003
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 17.705089
| 11.215359
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 43.09
| 6.041841
| 4.794537
| 0
| 11.663248
| 6.420822
| 5.563451
| 0
| 0
| 30.331835
| 0
| 17.334607
| 0
| 5.383543
| 11.059197
| 0
| 6.689165
| -0.111952
| 9.195927
| 0.561898
| 0
| 0
| 0.3
| 13
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 1
| 1.3643
| 53.8484
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)CC(C(=O)CCl)N
|
1,639
| 10.853636
| 10.853636
| 0.201133
| -4.028667
| 0.707347
| 249.634
| 236.53
| 249.032158
| 84
| 0
| 0.325727
| -0.329846
| 0.329846
| 0.325727
| 1.333333
| 1.866667
| 2.266667
| 35.495691
| 10.016455
| 2.21148
| -2.153163
| 2.392652
| -2.159101
| 7.513272
| 0.368596
| 2.141406
| 2.8328
| 362.125136
| 11.474691
| 8.006169
| 9.656525
| 6.920834
| 4.422571
| 6.59814
| 3.331435
| 5.462388
| 2.084149
| 3.252568
| 1.338066
| 2.398128
| -0.38
| 1,636.03384
| 12.688399
| 5.101742
| 4.325258
| 93.220794
| 15.520491
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 23.733674
| 24.240942
| 10.940539
| 6.16191
| 14.351871
| 19.196702
| 0
| 0
| 5.733667
| 5.917906
| 12.706666
| 34.851553
| 0
| 0
| 5.733667
| 0
| 0
| 19.196702
| 22.49349
| 4.565048
| 0
| 11.481358
| 24.265468
| 5.022633
| 0
| 0
| 83.55
| 7.595762
| 4.565048
| 0
| 18.624572
| 5.022633
| 5.563451
| 0
| 24.265468
| 0
| 0
| 27.121431
| 10.853636
| 5.707842
| 17.729142
| 0.588612
| 6.270212
| -0.330463
| 6.822906
| -0.231019
| 0.201133
| -4.028667
| 0.333333
| 15
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 3
| 6
| 4
| 0
| 0
| 0
| 1
| 1.56
| 60.1585
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
|
1,640
| 12.702762
| 12.702762
| 0.12296
| -0.899352
| 0.8069
| 273.336
| 254.184
| 273.147727
| 106
| 0
| 0.257502
| -0.316977
| 0.316977
| 0.257502
| 1.3
| 2.05
| 2.75
| 16.168978
| 9.855891
| 2.482918
| -2.43361
| 2.296394
| -2.657657
| 5.889045
| -0.16253
| 2.878138
| 1.831107
| 519.109728
| 14.164926
| 11.36526
| 11.36526
| 9.637977
| 7.005688
| 7.005688
| 5.664005
| 5.664005
| 4.271359
| 4.271359
| 3.133088
| 3.133088
| -1.72
| 56,008.56479
| 13.271737
| 4.995061
| 2.126332
| 117.856958
| 10.528205
| 17.866927
| 0
| 0
| 5.90718
| 0
| 9.80345
| 5.008913
| 0
| 0
| 30.331835
| 24.825916
| 13.089513
| 0
| 9.589074
| 12.19334
| 0
| 10.017825
| 5.733667
| 30.843231
| 13.089513
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 46.881444
| 16.009896
| 0
| 18.405095
| 30.331835
| 0
| 0
| 0
| 66.64
| 5.538925
| 9.589074
| 0
| 11.949021
| 19.262465
| 24.939125
| 0
| 5.008913
| 35.340748
| 0
| 5.733667
| 0
| 0
| 23.818302
| 3.538634
| 6.528666
| -0.12296
| 9.455427
| 2.702589
| 1.496009
| 0
| 0.466667
| 20
| 2
| 5
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 5
| 3
| 0
| 2
| 2
| 3
| 0.3471
| 74.5694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
C1CN2CCC(C(=O)N2C1C=O)(CC3=CC=CC=C3)N
|
1,641
| 13.015239
| 13.015239
| 0.126032
| -3.718525
| 0.659376
| 368.458
| 348.298
| 368.119464
| 134
| 0
| 0.263888
| -0.455209
| 0.455209
| 0.263888
| 0.923077
| 1.538462
| 2.115385
| 32.233427
| 10.266519
| 2.239518
| -2.22899
| 2.312048
| -2.302968
| 7.924337
| 0.484357
| 2.652476
| 1.920245
| 974.452837
| 18.570703
| 14.370217
| 15.186714
| 12.519205
| 8.223298
| 9.663361
| 5.620091
| 7.482401
| 3.871654
| 5.7706
| 2.608255
| 4.117819
| -2.99
| 828,421.317369
| 17.820887
| 7.492485
| 3.649697
| 153.249521
| 10.47053
| 11.499024
| 0
| 0
| 10.023291
| 0
| 4.305216
| 8.417797
| 0
| 0
| 36.398202
| 49.388307
| 6.544756
| 16.270256
| 13.15466
| 21.398064
| 0
| 0
| 0
| 11.819221
| 16.58364
| 78.862772
| 0
| 11.499024
| 14.775746
| 11.374773
| 11.499024
| 0
| 14.962553
| 10.023291
| 0
| 6.923737
| 83.758255
| 0
| 0
| 0
| 72.63
| 10.023291
| 8.417797
| 0
| 10.58287
| 23.731166
| 0
| 16.43795
| 49.388307
| 24.265468
| 0
| 10.47053
| 33.09202
| 0
| 0.126032
| 0
| 6.910651
| 1.048321
| 22.685043
| 0
| 2.106457
| -3.718525
| 0.1
| 26
| 2
| 5
| 0
| 0
| 0
| 3
| 0
| 3
| 4
| 1
| 6
| 6
| 0
| 0
| 0
| 3
| 4.2763
| 104.0182
| 0
| 0
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)N
|
1,642
| 12.970695
| 12.970695
| 0.159722
| -0.898313
| 0.24108
| 531.697
| 490.369
| 531.309707
| 208
| 0
| 0.257756
| -0.483229
| 0.483229
| 0.257756
| 0.871795
| 1.512821
| 2.128205
| 16.483322
| 9.921591
| 2.267181
| -2.290102
| 2.221005
| -2.491153
| 5.942187
| -0.124335
| 2.882326
| 1.713445
| 1,191.593582
| 28.363232
| 23.31534
| 23.31534
| 18.617101
| 13.487722
| 13.487722
| 10.59833
| 10.59833
| 6.655672
| 6.655672
| 4.706399
| 4.706399
| -3.84
| 291,030,455.983593
| 29.712088
| 14.351121
| 9.445283
| 231.325219
| 26.210635
| 5.749512
| 6.606882
| 0
| 11.814359
| 0
| 9.589074
| 0
| 0
| 0
| 62.378411
| 79.983668
| 17.292679
| 12.145807
| 19.432465
| 17.501746
| 0
| 10.633577
| 5.917906
| 65.145062
| 12.340549
| 95.050211
| 0
| 5.749512
| 21.104108
| 5.687386
| 5.749512
| 0
| 41.715417
| 11.215359
| 19.76538
| 53.737461
| 72.796405
| 0
| 0
| 0
| 113.68
| 12.145807
| 14.695602
| 0
| 30.883904
| 35.759899
| 16.690354
| 0
| 24.265468
| 62.378411
| 24.481052
| 10.47053
| 5.844352
| 0
| 25.893757
| 17.425301
| 9.747826
| 0.443953
| 21.436417
| 0.509748
| 7.865314
| 0
| 0.375
| 39
| 5
| 7
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 4
| 7
| 13
| 0
| 0
| 0
| 3
| 4.58764
| 155.6751
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC=C(C=C3)N)O
|
1,643
| 10.519815
| 10.519815
| 0.444444
| -0.451574
| 0.547342
| 136.154
| 128.09
| 136.063663
| 52
| 0
| 0.248273
| -0.398709
| 0.398709
| 0.248273
| 1.4
| 2.1
| 2.5
| 16.146266
| 10.1766
| 1.96704
| -1.942641
| 2.040165
| -2.102398
| 5.930391
| 0.10001
| 1.875714
| 3.069899
| 257.537949
| 7.560478
| 5.37235
| 5.37235
| 4.698377
| 2.852842
| 2.852842
| 1.989714
| 1.989714
| 1.171145
| 1.171145
| 0.691938
| 0.691938
| -1.51
| 178.192787
| 6.607786
| 2.389633
| 1.253905
| 58.637649
| 11.467335
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 18.199101
| 11.250838
| 0
| 4.794537
| 11.594566
| 0
| 0
| 5.733667
| 0
| 5.733667
| 29.82892
| 0
| 0
| 11.467335
| 5.687386
| 0
| 0
| 5.90718
| 0
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 69.11
| 5.90718
| 4.794537
| 0
| 0
| 11.250838
| 0
| 0
| 24.265468
| 0
| 0
| 11.467335
| 0
| 0
| 10.519815
| 0
| 11.373333
| -0.451574
| 6.558426
| 0
| 0
| 0
| 0
| 10
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 0.3677
| 39.3723
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)N)C(=O)N
|
1,644
| 9.890139
| 9.890139
| 0.232639
| -3.766273
| 0.502646
| 139.176
| 130.104
| 139.030314
| 50
| 0
| 0.264397
| -0.330438
| 0.330438
| 0.264397
| 1.5
| 2
| 2.125
| 32.239739
| 10.506116
| 1.998254
| -1.897678
| 1.832253
| -2.088234
| 7.852809
| 0.481147
| 1.592
| 3.420929
| 138.607525
| 6.62132
| 4.370629
| 5.187126
| 3.56066
| 2.212831
| 3.821996
| 1.428267
| 3.000344
| 0.606415
| 1.410998
| 0.265734
| 0.797203
| -0.13
| 36.616003
| 7.87
| 3.008747
| 5.87
| 48.437662
| 5.733667
| 0
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 0
| 12.965578
| 0
| 5.752854
| 12.970547
| 10.118127
| 0
| 0
| 5.733667
| 6.420822
| 12.29761
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 25.268157
| 10.118127
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 80.39
| 10.118127
| 8.417797
| 0
| 5.752854
| 12.965578
| 0
| 0
| 0
| 0
| 0
| 10.286417
| 27.845694
| 0
| 0
| 0
| 4.960139
| -0.232639
| 0
| 0.318287
| 0.291458
| -3.766273
| 1
| 8
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 3
| 0
| 0
| 0
| 0
| -0.777
| 30.087
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CN)CS(=O)(=O)O
|
1,645
| 7.73625
| 7.73625
| 0.472222
| 0.472222
| 0.46643
| 70.095
| 64.047
| 70.053098
| 28
| 0
| 0.063453
| -0.329448
| 0.329448
| 0.063453
| 1.8
| 2.4
| 2.4
| 14.511247
| 10.495682
| 1.646013
| -1.676059
| 1.586633
| -1.942125
| 4.66964
| 1.016919
| 1.405639
| 2.4837
| 43.344978
| 4.12132
| 2.938777
| 2.938777
| 2.414214
| 1.485408
| 1.485408
| 0.696789
| 0.696789
| 0.256141
| 0.256141
| 0.06455
| 0.06455
| -0.55
| 11.245112
| 4.45
| 3.45
| 3.45
| 31.201606
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 0
| 0
| 12.965578
| 6.069221
| 0
| 0
| 5.261892
| 0
| 5.733667
| 6.420822
| 6.544756
| 0
| 0
| 6.069221
| 5.733667
| 0
| 0
| 0
| 6.544756
| 0
| 11.331113
| 6.420822
| 0
| 0
| 0
| 0
| 49.81
| 0
| 0
| 0
| 0
| 12.965578
| 0
| 0
| 0
| 6.069221
| 0
| 10.995559
| 0
| 0
| 0
| 7.73625
| 4.916528
| 0
| 1.892361
| 0.472222
| 0.482639
| 0
| 0.666667
| 5
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| -0.14122
| 19.2844
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(CN)C#N
|
1,646
| 13.337118
| 13.337118
| 0.218715
| -0.543583
| 0.467542
| 492.542
| 450.206
| 491.239892
| 174
| 0
| 0.13637
| -0.388245
| 0.388245
| 0.13637
| 0.935484
| 1.741935
| 2.548387
| 79.918734
| 9.517117
| 2.63962
| -2.594309
| 2.664519
| -2.667916
| 9.092424
| -0.175334
| 3.089711
| 1.307152
| 753.518466
| 21.706378
| 19.732317
| 21.318314
| 14.697362
| 13.330082
| 14.245758
| 13.160004
| 14.454964
| 11.767441
| 12.599102
| 10.331425
| 10.934167
| 0.07
| 14,717,833.483194
| 21.593141
| 7.282652
| 3.054656
| 196.775896
| 5.106527
| 5.783245
| 0
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 29.777418
| 105.130643
| 36.297255
| 5.601051
| 9.901065
| 21.713189
| 0
| 4.89991
| 52.758239
| 95.028672
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 45.349261
| 4.794537
| 52.758239
| 78.558606
| 0
| 0
| 0
| 0
| 40.54
| 5.601051
| 9.901065
| 0
| 11.332897
| 34.405978
| 36.513267
| 58.035264
| 0
| 0
| 41.601065
| 0
| 0
| 3.845313
| 16.555996
| 11.8379
| -0.324868
| 5.507005
| 0.363762
| 10.546008
| 9.418883
| 0
| 0.962963
| 31
| 1
| 3
| 4
| 2
| 6
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 4
| 2
| 6
| 6
| 5.2889
| 126.9608
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Br)C)(C)O
|
1,647
| 10.560531
| 10.560531
| 0.01338
| -0.448796
| 0.615094
| 242.032
| 238
| 240.948688
| 66
| 0
| 0.296859
| -0.269927
| 0.296859
| 0.269927
| 1.538462
| 2.307692
| 3
| 79.918731
| 10.217284
| 2.144049
| -1.901946
| 2.271642
| -1.878444
| 9.103328
| -0.382763
| 2.476304
| 2.842642
| 479.542432
| 9.422285
| 6.320939
| 7.906936
| 6.198377
| 3.468968
| 4.261966
| 2.468005
| 3.261003
| 1.713756
| 2.318244
| 1.138479
| 1.54709
| -1.43
| 1,339.680627
| 8.18112
| 2.807211
| 1.18734
| 81.030853
| 0
| 4.603196
| 5.516701
| 0
| 5.687386
| 0
| 15.213
| 0
| 5.098682
| 0
| 6.066367
| 21.996311
| 11.452591
| 4.923311
| 4.923311
| 32.520255
| 0
| 10.197364
| 0
| 0
| 0
| 32.916615
| 0
| 0
| 0
| 5.687386
| 0
| 15.929944
| 15.120675
| 0
| 10.114318
| 0
| 22.802297
| 0
| 10.902925
| 0
| 71.82
| 4.923311
| 10.114318
| 0
| 5.687386
| 15.506121
| 0
| 6.066367
| 12.132734
| 0
| 26.127308
| 0
| 0.658519
| 3.20947
| 10.111735
| 17.73736
| 0.387801
| 0
| 4.811782
| 0
| 0
| 0
| 0
| 13
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 6
| 1
| 0
| 0
| 0
| 2
| 2.2336
| 50.4481
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br
|
1,648
| 10.906203
| 10.906203
| 0.076574
| -0.954259
| 0.631812
| 215.249
| 198.113
| 215.115758
| 86
| 0
| 0.320511
| -0.481222
| 0.481222
| 0.320511
| 1.4
| 2
| 2.4
| 16.371369
| 9.807378
| 2.416519
| -2.222728
| 2.310724
| -2.366938
| 5.760344
| -0.142062
| 2.460124
| 2.771217
| 264.148003
| 11.585422
| 8.934538
| 8.934538
| 6.930428
| 5.111116
| 5.111116
| 4.393746
| 4.393746
| 3.084242
| 3.084242
| 2.284387
| 2.284387
| -1.1
| 1,945.958447
| 11.971942
| 4.612937
| 2.683162
| 88.479273
| 15.529843
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 13.847474
| 24.298475
| 0
| 6.420822
| 19.802129
| 11.938611
| 0
| 5.316789
| 17.753718
| 26.310137
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.738263
| 9.589074
| 17.753718
| 20.268296
| 0
| 0
| 0
| 0
| 86.63
| 17.980451
| 9.589074
| 0
| 18.256634
| 12.462662
| 0
| 0
| 0
| 13.847474
| 5.316789
| 10.213055
| 0
| 0
| 21.577081
| 20.573029
| 0
| -1.76537
| -0.714352
| -0.076574
| 4.572852
| 0
| 0.8
| 15
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 1
| 1
| 1
| 0.4059
| 53.4973
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)C1CNC(C1CC(=O)O)C(=O)O
|
1,649
| 9.977962
| 9.977962
| 0.280549
| -1.14913
| 0.527566
| 266.257
| 252.145
| 266.101505
| 102
| 0
| 0.164088
| -0.393567
| 0.393567
| 0.164088
| 1.315789
| 2.105263
| 2.789474
| 16.56244
| 10.126516
| 2.432183
| -2.16471
| 2.316569
| -2.32591
| 5.840773
| -0.050839
| 2.943194
| 2.035435
| 601.392752
| 13.56855
| 9.917439
| 9.917439
| 9.130229
| 5.826578
| 5.826578
| 4.444621
| 4.444621
| 3.311986
| 3.311986
| 2.294836
| 2.294836
| -1.74
| 35,227.092268
| 12.301818
| 4.422634
| 1.766797
| 107.626512
| 30.357212
| 23.8286
| 12.045764
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 6.066367
| 6.196844
| 18.450903
| 20.056445
| 16.851264
| 0
| 14.535057
| 0
| 24.5398
| 12.340549
| 18.590531
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 54.77342
| 4.736863
| 0
| 6.227901
| 18.590531
| 0
| 11.033401
| 0
| 126.65
| 24.5398
| 10.213055
| 0
| 12.424745
| 11.033401
| 0
| 12.524164
| 10.633467
| 0
| 9.967957
| 15.577058
| 7.005602
| 0
| 8.034957
| 28.801454
| 6.845269
| 0.280549
| 1.687923
| -0.952432
| -0.369989
| 0
| 0.454545
| 19
| 5
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 4
| 8
| 2
| 0
| 1
| 1
| 3
| -1.375
| 64.9498
| 0
| 3
| 3
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N
|
1,650
| 11.621982
| 11.621982
| 0.303698
| -1.269931
| 0.478133
| 242.231
| 228.119
| 242.090272
| 94
| 0
| 0.254277
| -0.398524
| 0.398524
| 0.254277
| 1.411765
| 2.117647
| 2.647059
| 16.562853
| 10.126101
| 2.42972
| -2.169328
| 2.275505
| -2.347058
| 5.339915
| -0.054323
| 2.565407
| 2.319695
| 460.254634
| 12.576986
| 8.93126
| 8.93126
| 8.040913
| 5.144441
| 5.144441
| 3.93444
| 3.93444
| 2.763524
| 2.763524
| 1.825114
| 1.825114
| -1.41
| 7,816.794256
| 12.057685
| 4.456328
| 2.049683
| 96.677561
| 25.790113
| 18.311899
| 6.227901
| 0
| 5.559267
| 0
| 9.361637
| 0
| 0
| 0
| 0
| 6.066367
| 17.950597
| 6.606882
| 20.056445
| 5.687386
| 0
| 4.5671
| 0
| 24.5398
| 12.340549
| 28.683382
| 0
| 0
| 11.292934
| 5.687386
| 0
| 0
| 44.805463
| 4.736863
| 0
| 6.227901
| 23.124115
| 0
| 0
| 0
| 117.94
| 36.705949
| 15.007592
| 0
| 0
| 5.687386
| 4.5671
| 18.329578
| 0
| 0
| 0
| 15.577058
| 6.338916
| 0
| 11.621982
| 28.217513
| 5.294672
| 0
| 2.671495
| -3.045817
| -0.432094
| 0
| 0.5
| 17
| 5
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 7
| 2
| 0
| 1
| 1
| 2
| -1.958
| 58.1238
| 0
| 3
| 3
| 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
| 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
|
C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O
|
1,651
| 10.403695
| 10.403695
| 0.068889
| -1.346667
| 0.4192
| 174.152
| 164.072
| 174.052823
| 68
| 0
| 0.310085
| -0.509759
| 0.509759
| 0.310085
| 1.5
| 2.083333
| 2.5
| 16.371597
| 9.905424
| 2.317844
| -2.241385
| 2.218329
| -2.355834
| 5.72191
| -0.141922
| 1.986727
| 2.798156
| 221.836625
| 9.300965
| 6.213611
| 6.213611
| 5.519745
| 3.516924
| 3.516924
| 2.78415
| 2.78415
| 1.852062
| 1.852062
| 1.131045
| 1.131045
| -1.07
| 405.292308
| 9.021491
| 3.120474
| 1.5671
| 68.571927
| 20.42611
| 11.863131
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 12.496842
| 0
| 12.021872
| 25.220647
| 5.969305
| 0
| 0
| 5.917906
| 18.628754
| 0
| 11.835185
| 0
| 0
| 0
| 0
| 0
| 0
| 38.603348
| 4.794537
| 5.917906
| 6.420822
| 11.835185
| 0
| 0
| 0
| 97.99
| 29.854309
| 4.794537
| 0
| 6.420822
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 10.403695
| 35.504592
| 0
| -2.502731
| 0
| -1.572222
| 0
| 0
| 0.571429
| 12
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 4
| 5
| 1
| 0
| 0
| 0
| 1
| -0.7454
| 38.4682
| 1
| 3
| 3
| 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
|
C1C(C=C(C(C1O)O)O)C(=O)O
|
1,652
| 10.786348
| 10.786348
| 0.053926
| -4.730851
| 0.653835
| 351.444
| 328.26
| 351.127168
| 132
| 0
| 0.262194
| -0.715843
| 0.715843
| 0.262194
| 1.25
| 2.041667
| 2.791667
| 32.251814
| 9.552112
| 2.538249
| -2.496846
| 2.604227
| -2.434393
| 7.807339
| -0.022571
| 2.807079
| 1.634998
| 758.672667
| 17.11252
| 13.772548
| 14.589044
| 11.277624
| 8.739816
| 10.073149
| 7.905359
| 8.888523
| 6.846273
| 7.242847
| 5.700854
| 6.040224
| -1.11
| 301,898.490333
| 16.363387
| 5.443797
| 2.553502
| 142.538634
| 13.842363
| 5.749512
| 0
| 0
| 10.399001
| 0
| 0
| 8.417797
| 0
| 0
| 12.990104
| 84.953275
| 0
| 6.103966
| 22.26016
| 10.399001
| 0
| 0
| 17.250803
| 57.470539
| 0
| 29.326004
| 0
| 5.749512
| 4.183085
| 0
| 5.749512
| 0
| 24.181041
| 16.819822
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 86.66
| 10.399001
| 18.077074
| 0
| 17.268469
| 17.753718
| 44.088381
| 5.563451
| 12.132734
| 6.066367
| 11.106823
| 0
| 36.845897
| 0
| 0
| 10.410697
| 2.419561
| 1.731413
| 5.229143
| 5.847
| 2.24714
| -4.730851
| 0.666667
| 24
| 1
| 5
| 3
| 0
| 3
| 1
| 0
| 1
| 5
| 1
| 6
| 2
| 2
| 0
| 2
| 4
| 2.7426
| 87.391
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]
|
1,653
| 10.897459
| 10.897459
| 0.062191
| -4.480851
| 0.799262
| 352.452
| 328.26
| 352.134445
| 132
| 0
| 0.445975
| -0.392551
| 0.445975
| 0.392551
| 1.208333
| 2
| 2.75
| 32.251814
| 9.552112
| 2.538366
| -2.496748
| 2.60423
| -2.434391
| 7.808225
| -0.022571
| 2.807079
| 1.634998
| 758.672667
| 17.11252
| 13.811513
| 14.62801
| 11.277624
| 8.755723
| 10.120871
| 7.924842
| 8.946971
| 6.84952
| 7.252588
| 5.704603
| 6.051472
| -1.11
| 301,898.490333
| 16.363387
| 5.443797
| 2.553502
| 142.538634
| 9.289613
| 5.749512
| 0
| 0
| 0
| 10.399001
| 4.55275
| 0
| 8.417797
| 0
| 12.990104
| 84.953275
| 0
| 6.103966
| 22.26016
| 10.399001
| 0
| 0
| 17.250803
| 57.470539
| 0
| 29.326004
| 0
| 5.749512
| 4.183085
| 0
| 5.749512
| 0
| 24.181041
| 16.819822
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 83.83
| 10.399001
| 13.524324
| 0
| 17.268469
| 17.753718
| 44.088381
| 5.563451
| 12.132734
| 6.066367
| 11.106823
| 4.55275
| 35.237804
| 0
| 0
| 10.416614
| 2.476011
| 1.831883
| 5.336921
| 5.927533
| 2.254084
| -4.480851
| 0.666667
| 24
| 2
| 5
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 2
| 6
| 2
| 2
| 0
| 2
| 4
| 3.0852
| 89.2424
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
|
1,654
| 9.901725
| 9.901725
| 0.330694
| 0.330694
| 0.329422
| 176.22
| 160.092
| 176.127326
| 72
| 0
| 0.096201
| -0.315658
| 0.315658
| 0.096201
| 1.5
| 2.166667
| 2.583333
| 16.625319
| 10.527304
| 2.078476
| -2.219901
| 1.917462
| -2.402298
| 4.491512
| -0.245408
| 2.113189
| 3.588461
| 122.115713
| 9.397341
| 7.52553
| 7.52553
| 5.756749
| 4.03635
| 4.03635
| 2.249815
| 2.249815
| 1.487734
| 1.487734
| 0.810578
| 0.810578
| -0.72
| 426.864163
| 11.28
| 6.957783
| 4.219023
| 72.016767
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 5.207253
| 0
| 5.008913
| 4.907065
| 19.128698
| 6.544756
| 19.634269
| 5.285885
| 5.207253
| 0
| 0
| 15.606924
| 5.285885
| 13.847474
| 26.179026
| 4.907065
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 41.676414
| 0
| 4.907065
| 13.847474
| 5.285885
| 0
| 0
| 0
| 68.17
| 0
| 4.907065
| 0
| 0
| 18.370736
| 13.089513
| 5.008913
| 0
| 13.847474
| 10.602673
| 5.207253
| 0
| 0
| 9.901725
| 16.070543
| 0
| 0
| 0
| 0
| 6.527732
| 0
| 1
| 12
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 6
| 7
| 0
| 0
| 0
| 0
| 0.2054
| 45.2112
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCNCCN(CC)N(N=O)O
|
1,655
| 10.976991
| 10.976991
| 0.489583
| -1.175926
| 0.475132
| 94.085
| 87.029
| 94.043008
| 38
| 0
| 0.117547
| -0.393583
| 0.393583
| 0.117547
| 1.666667
| 2.166667
| 2.166667
| 19.14133
| 10.433201
| 1.951229
| -1.943912
| 1.770317
| -2.126227
| 4.440508
| 0.073663
| 1.650022
| 2.754185
| 27.974168
| 4.991564
| 3.263955
| 3.263955
| 2.80806
| 1.658184
| 1.658184
| 0.990701
| 0.990701
| 0.388865
| 0.388865
| 0.048795
| 0.048795
| -0.15
| 19.800269
| 5.85
| 3.056186
| 2.10974
| 35.223138
| 10.213055
| 12.778557
| 0
| 0
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 14.60347
| 0
| 0
| 0
| 0
| 6.103966
| 13.281473
| 0
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 29.598494
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.46
| 19.385439
| 4.390415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 10.976991
| 0
| 0
| 15.886435
| 0
| 0
| 0
| -1.175926
| -1.354167
| 0
| 1
| 6
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| -0.6909
| 19.0676
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(CF)O)O
|
1,656
| 9.181949
| 9.181949
| 0.70525
| -0.70525
| 0.171644
| 334.588
| 292.252
| 334.323566
| 140
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.833333
| 1.333333
| 1.875
| 16.264475
| 9.956151
| 2.016542
| -2.105786
| 2.181532
| -1.951364
| 5.054255
| 0.28023
| 2.588161
| 3.232135
| 312.4874
| 17.882623
| 16.440567
| 16.440567
| 11.701907
| 10.511418
| 10.511418
| 7.399941
| 7.399941
| 4.857326
| 4.857326
| 3.160242
| 3.160242
| -0.74
| 158,025.34477
| 23.26
| 18.596545
| 17.611317
| 151.871834
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 109.31461
| 24.835569
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.917906
| 116.263765
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 18.26169
| 110.159799
| 12.15204
| 0
| 0
| 0
| 20.23
| 6.103966
| 5.106527
| 0
| 0
| 0
| 12.338728
| 89.891503
| 6.07602
| 6.07602
| 19.767909
| 6.42335
| 0
| 0
| 0
| 9.181949
| 0
| 3.212079
| 0
| 28.555816
| 4.716822
| 0
| 0.826087
| 24
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 17
| 0
| 0
| 0
| 0
| 7.0442
| 108.0728
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 10
| 0
|
CCCCCCCCC(C)CCCCCCCCC=CC(C#C)O
|
1,657
| 9.155215
| 9.155215
| 0.70399
| -0.70399
| 0.214827
| 306.534
| 268.23
| 306.292266
| 128
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.909091
| 1.454545
| 2.045455
| 16.264473
| 9.966587
| 2.004684
| -2.095412
| 2.168811
| -1.946944
| 5.054228
| 0.280231
| 2.53002
| 3.176892
| 286.77249
| 16.468409
| 15.026353
| 15.026353
| 10.701907
| 9.511418
| 9.511418
| 6.692834
| 6.692834
| 4.357326
| 4.357326
| 2.793252
| 2.793252
| -0.74
| 59,149.347422
| 21.26
| 16.627444
| 15.645122
| 139.141949
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 96.472967
| 24.835569
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.917906
| 103.422122
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 18.26169
| 97.318155
| 12.15204
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 12.338728
| 77.049859
| 6.07602
| 6.07602
| 19.767909
| 11.529877
| 0
| 0
| 0
| 9.155215
| 0
| 3.21742
| 0
| 25.603127
| 4.690904
| 0
| 0.809524
| 22
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 15
| 0
| 0
| 0
| 0
| 6.264
| 98.8388
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 8
| 0
|
CCCCC(C)CCCCCCCCCCC=CC(C#C)O
|
1,658
| 9.150444
| 9.150444
| 0.703358
| -0.703358
| 0.214827
| 306.534
| 268.23
| 306.292266
| 128
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.818182
| 1.272727
| 1.727273
| 16.264473
| 10.02086
| 1.954071
| -2.043157
| 2.136434
| -1.946132
| 5.054222
| 0.280231
| 2.500154
| 3.088144
| 284.77249
| 16.468409
| 15.026353
| 15.026353
| 10.663902
| 9.473413
| 9.473413
| 6.899941
| 6.899941
| 4.1414
| 4.1414
| 2.686445
| 2.686445
| -0.74
| 55,675.927147
| 21.26
| 16.627444
| 17.311921
| 139.141949
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 96.472967
| 24.835569
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.917906
| 103.422122
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 18.26169
| 97.318155
| 12.15204
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 12.338728
| 77.049859
| 6.07602
| 6.07602
| 19.767909
| 11.529877
| 0
| 0
| 0
| 9.150444
| 0
| 3.158192
| 0
| 25.725072
| 4.632958
| 0
| 0.809524
| 22
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 15
| 0
| 0
| 0
| 0
| 6.264
| 98.8388
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 11
| 0
|
CC(C)CCCCCCCCCCCCCC=CC(C#C)O
|
1,659
| 9.165269
| 9.165269
| 0.709177
| -0.709177
| 0.186671
| 332.572
| 292.252
| 332.307916
| 138
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.75
| 1.208333
| 1.708333
| 16.264474
| 10.047138
| 1.93268
| -2.016809
| 2.112344
| -1.946103
| 5.05435
| 0.280231
| 2.565937
| 3.174355
| 345.537211
| 17.882623
| 16.181054
| 16.181054
| 11.663902
| 10.123243
| 10.123243
| 7.241589
| 7.241589
| 4.299648
| 4.299648
| 2.739418
| 2.739418
| -1
| 149,596.69152
| 23
| 18.340265
| 19.047619
| 151.182231
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 82.94172
| 50.518856
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.917906
| 103.422122
| 0
| 24.30408
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 18.26169
| 97.318155
| 24.30408
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 12.338728
| 77.049859
| 6.07602
| 6.07602
| 31.919949
| 11.529877
| 0
| 0
| 0
| 9.165269
| 0
| 3.138568
| 0
| 29.753063
| 4.609768
| 0
| 0.73913
| 24
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 16
| 0
| 0
| 0
| 0
| 6.8202
| 107.9788
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 10
| 0
|
CC(C)CCCCC=CCCCCCCCCCC=CC(C#C)O
|
1,660
| 10.043487
| 10.043487
| 0.55625
| -1.655093
| 0.52651
| 162.141
| 152.061
| 162.052823
| 64
| 0
| 0.305773
| -0.481151
| 0.481151
| 0.305773
| 1.181818
| 1.454545
| 1.636364
| 16.377145
| 9.985868
| 2.264878
| -2.17019
| 2.130192
| -2.301898
| 5.719011
| -0.146855
| 1.530952
| 3.993245
| 153.811456
| 9.068914
| 6.072351
| 6.072351
| 4.833004
| 2.993282
| 2.993282
| 2.637972
| 2.637972
| 1.064119
| 1.064119
| 0.714077
| 0.714077
| -1.1
| 110.228516
| 9.9
| 3.337834
| 5.349438
| 63.269707
| 15.319582
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 18.442694
| 24.908657
| 11.938611
| 0
| 0
| 0
| 25.366431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.859244
| 9.589074
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 94.83
| 30.381305
| 9.589074
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 20.086974
| 25.51173
| -1.655093
| -2.423611
| 0
| -1.1125
| 1.175833
| 0
| 0.666667
| 11
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| -0.3132
| 35.1294
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC(=O)O)(CC(=O)O)O
|
1,661
| 8.971094
| 8.971094
| 0.271065
| 0.271065
| 0.408139
| 138.17
| 128.09
| 138.079313
| 54
| 0
| 0.1154
| -0.507956
| 0.507956
| 0.1154
| 1.5
| 2.3
| 2.9
| 16.254673
| 10.195464
| 1.898385
| -1.980218
| 2.09136
| -2.200708
| 5.262379
| 0.473919
| 1.881465
| 2.746306
| 212.51601
| 7.397341
| 5.541072
| 5.541072
| 4.825699
| 3.040756
| 3.040756
| 2.050802
| 2.050802
| 1.216752
| 1.216752
| 0.78428
| 0.78428
| -1.06
| 199.435274
| 7.051857
| 3.19525
| 1.717607
| 59.450468
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 11.268462
| 0
| 0
| 0
| 12.132734
| 17.696186
| 6.544756
| 0
| 5.106527
| 0
| 0
| 5.425791
| 5.84267
| 6.544756
| 0
| 29.82892
| 0
| 5.749512
| 11.268462
| 0
| 5.749512
| 0
| 5.106527
| 6.544756
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 58.28
| 0
| 0
| 0
| 5.749512
| 6.544756
| 5.563451
| 0
| 18.199101
| 6.066367
| 5.425791
| 10.949198
| 0
| 0
| 0
| 8.971094
| 3.47463
| 5.350046
| 6.959786
| 0
| 0.577778
| 0
| 0.142857
| 10
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 2
| 0
| 0
| 0
| 1
| 0.3555
| 39.1339
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)O)CNN
|
1,662
| 9.155782
| 9.155782
| 0.707972
| -0.707972
| 0.193633
| 318.545
| 280.241
| 318.292266
| 132
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.73913
| 1.173913
| 1.652174
| 16.264473
| 10.06373
| 1.920292
| -2.002697
| 2.105387
| -1.946103
| 5.054331
| 0.280231
| 2.569574
| 3.146845
| 321.354666
| 17.012379
| 15.31081
| 15.31081
| 11.30806
| 9.767401
| 9.767401
| 6.41262
| 6.41262
| 4.121727
| 4.121727
| 2.613609
| 2.613609
| -1
| 108,402.616435
| 22
| 19.047619
| 18.9525
| 144.817289
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 82.438805
| 44.60095
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 102.919206
| 0
| 24.30408
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 12.343784
| 96.81524
| 24.30408
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 6.420822
| 83.470681
| 6.07602
| 6.07602
| 24.996212
| 11.529877
| 0
| 0
| 0
| 9.155782
| 0
| 2.283496
| 0
| 31.130839
| 2.263217
| 0
| 0.727273
| 23
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 16
| 0
| 0
| 0
| 0
| 6.5742
| 103.4318
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 11
| 0
|
CCCCCCC=CCCCCCCCCCC=CC(C#C)O
|
1,663
| 9.13885
| 9.13885
| 0.701877
| -0.701877
| 0.222239
| 292.507
| 256.219
| 292.276616
| 122
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.809524
| 1.238095
| 1.666667
| 16.264472
| 10.043272
| 1.934505
| -2.021939
| 2.12498
| -1.946124
| 5.054204
| 0.280232
| 2.504168
| 3.060967
| 261.502205
| 15.598166
| 14.15611
| 14.15611
| 10.30806
| 9.117571
| 9.117571
| 6.070972
| 6.070972
| 3.963479
| 3.963479
| 2.560636
| 2.560636
| -0.74
| 40,352.157884
| 20.26
| 17.311921
| 17.208235
| 132.777007
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 95.970051
| 18.917663
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 102.919206
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 12.343784
| 96.81524
| 12.15204
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 6.420822
| 83.470681
| 6.07602
| 6.07602
| 12.844172
| 11.529877
| 0
| 0
| 0
| 9.13885
| 0
| 2.28325
| 0
| 27.136421
| 2.274812
| 0
| 0.8
| 21
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 15
| 0
| 0
| 0
| 0
| 6.018
| 94.2918
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 12
| 0
|
CCCCCCCCCCCCCCCC=CC(C#C)O
|
1,664
| 9.150235
| 9.150235
| 0.702181
| -0.702181
| 0.198388
| 306.534
| 268.23
| 306.292266
| 128
| 0
| 0.132606
| -0.376725
| 0.376725
| 0.132606
| 0.772727
| 1.181818
| 1.590909
| 16.264473
| 10.040044
| 1.93776
| -2.024999
| 2.129039
| -1.946125
| 5.054216
| 0.280231
| 2.537615
| 3.057632
| 274.121952
| 16.305272
| 14.863216
| 14.863216
| 10.80806
| 9.617571
| 9.617571
| 6.424526
| 6.424526
| 4.213479
| 4.213479
| 2.737412
| 2.737412
| -0.74
| 66,163.248779
| 21.26
| 18.309358
| 17.311921
| 139.141949
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 102.390873
| 18.917663
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 109.340028
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 12.343784
| 103.236062
| 12.15204
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 6.420822
| 89.891503
| 6.07602
| 6.07602
| 12.844172
| 11.529877
| 0
| 0
| 0
| 9.150235
| 0
| 2.285885
| 0
| 28.618978
| 2.278235
| 0
| 0.809524
| 22
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 16
| 0
| 0
| 0
| 0
| 6.4081
| 98.9088
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 13
| 0
|
CCCCCCCCCCCCCCCCC=CC(C#C)O
|
1,665
| 12.626824
| 12.626824
| 0.027665
| -0.281513
| 0.747161
| 290.319
| 272.175
| 290.126657
| 112
| 0
| 0.21136
| -0.396363
| 0.396363
| 0.21136
| 1.238095
| 1.952381
| 2.52381
| 16.252439
| 9.943995
| 2.375951
| -2.144482
| 2.324812
| -2.223863
| 6.243286
| 0.09642
| 3.254222
| 2.119793
| 653.121162
| 15.1459
| 11.925342
| 11.925342
| 10.095754
| 7.07565
| 7.07565
| 5.403146
| 5.403146
| 4.10583
| 4.10583
| 2.972745
| 2.972745
| -1.92
| 107,519.479454
| 14.035698
| 5.125137
| 2.109102
| 121.834978
| 19.680064
| 5.693928
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 12.841643
| 44.077466
| 17.867373
| 19.802129
| 11.56649
| 0
| 9.467009
| 7.047672
| 19.448525
| 19.696395
| 34.287818
| 0
| 0
| 0
| 0
| 0
| 0
| 50.942949
| 20.075376
| 0
| 38.524655
| 11.773059
| 0
| 0
| 0
| 82.54
| 0
| 14.695602
| 0
| 24.780254
| 35.359514
| 18.783441
| 6.07602
| 11.614772
| 4.89991
| 0
| 5.106527
| 1.686797
| 0
| 26.821428
| 18.648599
| 2.386004
| -0.378753
| 0
| 2.447093
| 1.3272
| 1.728298
| 0.466667
| 21
| 2
| 6
| 1
| 1
| 2
| 0
| 1
| 1
| 6
| 2
| 6
| 5
| 0
| 1
| 1
| 3
| 0.0208
| 75.0596
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO
|
1,666
| 9.054981
| 9.054981
| 0.023261
| 0.023261
| 0.629108
| 198.225
| 188.145
| 198.079313
| 74
| 0
| 0.087627
| -0.390153
| 0.390153
| 0.087627
| 1.266667
| 2.133333
| 3
| 16.250945
| 10.097236
| 2.106684
| -2.007575
| 2.298837
| -1.895754
| 5.965981
| 0.276692
| 2.661574
| 2.407727
| 585.33543
| 10.250712
| 8.065636
| 8.065636
| 7.381341
| 4.849046
| 4.849046
| 3.544233
| 3.544233
| 2.594273
| 2.594273
| 1.856822
| 1.856822
| -1.87
| 6,001.84909
| 8.43934
| 3.068233
| 1.205753
| 86.737171
| 10.090506
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 18.199101
| 12.132734
| 22.840447
| 17.817511
| 5.106527
| 10.902925
| 0
| 9.967957
| 0
| 6.606882
| 0
| 42.222607
| 0
| 11.257379
| 0
| 0
| 0
| 0
| 15.074484
| 6.606882
| 0
| 5.693928
| 36.528679
| 0
| 22.160304
| 0
| 48.91
| 0
| 0
| 0
| 6.606882
| 0
| 27.854232
| 0
| 0
| 36.528679
| 9.967957
| 5.106527
| 0
| 0
| 7.487239
| 10.190351
| 3.831892
| 0
| 9.966378
| 1.834213
| 0.023261
| 0
| 0.083333
| 15
| 2
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 2.16
| 58.6385
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C3C=C(NC=C3N=C2C=C1)CO
|
1,667
| 9.246929
| 9.246929
| 0.165066
| 0.165066
| 0.702898
| 167.208
| 154.104
| 167.094629
| 66
| 0
| 0.16025
| -0.504255
| 0.504255
| 0.16025
| 1.5
| 2.25
| 2.833333
| 16.473997
| 10.129404
| 2.004483
| -2.045246
| 2.255604
| -2.020711
| 5.412366
| 0.372713
| 2.086592
| 2.888651
| 260.70549
| 8.974691
| 7.079077
| 7.079077
| 5.774387
| 3.835815
| 3.835815
| 2.544876
| 2.544876
| 1.677146
| 1.677146
| 1.044208
| 1.044208
| -1.22
| 552.946875
| 8.872764
| 3.970356
| 1.887425
| 71.773899
| 15.577058
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 30.661764
| 0
| 7.109798
| 9.84339
| 0
| 0
| 0
| 5.733667
| 6.420822
| 13.654554
| 23.762553
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 18.761081
| 6.420822
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 55.48
| 0
| 5.106527
| 0
| 5.749512
| 12.294268
| 11.984273
| 7.109798
| 12.132734
| 6.066367
| 0
| 10.47053
| 4.941139
| 0
| 0
| 9.246929
| 6.462869
| 0.665946
| 5.246759
| 0.802222
| 0.605089
| 1.529047
| 0.333333
| 12
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 3
| 3
| 0
| 0
| 0
| 1
| 0.902
| 47.4172
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)CCN)O
|
1,668
| 10.519414
| 10.519414
| 0.018654
| -1.053665
| 0.668056
| 211.217
| 198.113
| 211.084458
| 82
| 0
| 0.320316
| -0.504255
| 0.504255
| 0.320316
| 1.6
| 2.266667
| 2.8
| 16.474092
| 10.063222
| 2.127195
| -2.084933
| 2.260322
| -2.316804
| 5.731297
| -0.137999
| 2.202219
| 2.825501
| 364.440063
| 11.422285
| 8.304782
| 8.304782
| 7.040913
| 4.385554
| 4.385554
| 3.155056
| 3.155056
| 2.016946
| 2.016946
| 1.190251
| 1.190251
| -1.75
| 1,966.581995
| 11.325472
| 4.654954
| 2.850138
| 87.094597
| 20.683585
| 6.041841
| 11.499024
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 24.117007
| 0
| 7.109798
| 19.744455
| 5.969305
| 0
| 0
| 5.733667
| 12.462662
| 7.109798
| 23.762553
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 29.333998
| 11.215359
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 92.78
| 12.011146
| 9.901065
| 0
| 12.170333
| 11.312963
| 0
| 13.176165
| 12.132734
| 0
| 0
| 15.577058
| 4.889433
| 0
| 10.519414
| 17.924461
| 6.083147
| -0.724743
| 3.681372
| 0.20037
| 0
| 1.426545
| 0.3
| 15
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 5
| 4
| 0
| 0
| 0
| 1
| 0.3552
| 53.974
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)CC(C(=O)O)N)O
|
1,669
| 5.478727
| 5.478727
| 0.454653
| 0.454653
| 0.83468
| 257.377
| 234.193
| 257.177964
| 102
| 0
| 0.118675
| -0.496757
| 0.496757
| 0.118675
| 1.263158
| 2.210526
| 3.105263
| 16.465302
| 9.526067
| 2.50853
| -2.555396
| 2.537373
| -2.589731
| 5.451036
| 0.079517
| 2.467285
| 1.879232
| 494.035474
| 12.872033
| 11.744747
| 11.744747
| 9.332465
| 7.7418
| 7.7418
| 6.546233
| 6.546233
| 5.8544
| 5.8544
| 5.030411
| 5.030411
| -1.02
| 43,545.108831
| 11.777527
| 4.239692
| 1.588268
| 115.09168
| 10.053652
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.90801
| 61.405586
| 11.456831
| 7.109798
| 4.736863
| 0
| 0
| 5.316789
| 5.917906
| 49.981761
| 13.654554
| 29.326004
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 19.696395
| 11.835812
| 5.917906
| 43.231011
| 18.199101
| 0
| 0
| 0
| 21.26
| 0
| 0
| 0
| 0
| 5.41499
| 17.709259
| 45.069686
| 18.236701
| 0
| 23.51589
| 4.736863
| 5.478727
| 0
| 0
| 3.78267
| 3.640255
| 1.892627
| 7.499573
| 8.147002
| 1.192278
| 1.783535
| 0.647059
| 19
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 1
| 1
| 1
| 2
| 4
| 3.0412
| 76.7417
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1
|
1,670
| 5.134583
| 5.134583
| 0.73
| 0.73
| 0.49312
| 89.138
| 78.05
| 89.084064
| 38
| 0
| 0.047379
| -0.38464
| 0.38464
| 0.047379
| 1.666667
| 2.333333
| 2.5
| 16.461395
| 10.469693
| 1.740679
| -1.892431
| 1.704072
| -2.013051
| 4.306602
| 0.196589
| 1.614331
| 2.339092
| 19.509775
| 4.828427
| 4.106919
| 4.106919
| 2.914214
| 2.105172
| 2.105172
| 1.135028
| 1.135028
| 0.552586
| 0.552586
| 0.227671
| 0.227671
| -0.08
| 20.986301
| 5.92
| 4.92
| 3.92
| 38.287513
| 10.47053
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 13.71668
| 0
| 4.736863
| 0
| 0
| 0
| 5.733667
| 6.420822
| 20.261436
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 20.261436
| 4.736863
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 35.25
| 0
| 0
| 0
| 0
| 0
| 19.57246
| 0
| 7.109798
| 0
| 0
| 10.47053
| 4.702222
| 0
| 0
| 0
| 5.134583
| 0
| 0
| 0.96875
| 1.518194
| 1.67625
| 1
| 6
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| -0.0184
| 25.5474
| 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
| 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
| 1
| 0
|
COCCCN
|
1,671
| 5.542593
| 5.542593
| 0.426481
| 0.426481
| 0.567337
| 149.157
| 142.101
| 149.070145
| 56
| 0
| 0.164645
| -0.381732
| 0.381732
| 0.164645
| 1.363636
| 2.181818
| 2.909091
| 15.128608
| 10.373453
| 2.109833
| -2.035164
| 2.188871
| -2.032421
| 5.636677
| 0.855095
| 2.452074
| 2.818912
| 319.280343
| 7.844935
| 6.020905
| 6.020905
| 5.287694
| 3.163111
| 3.163111
| 2.286598
| 2.286598
| 1.525391
| 1.525391
| 0.963598
| 0.963598
| -1.65
| 571.333248
| 6.085606
| 1.914452
| 0.738649
| 63.250431
| 10.300767
| 12.021248
| 11.642267
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 0
| 7.047672
| 6.32732
| 0
| 5.817863
| 0
| 19.519035
| 7.047672
| 0
| 5.733667
| 12.65464
| 0
| 11.518332
| 5.733667
| 5.817863
| 0
| 0
| 19.519035
| 7.047672
| 0
| 0
| 12.65464
| 0
| 11.518332
| 0
| 69.62
| 0
| 0
| 0
| 0
| 11.511791
| 5.824404
| 6.32732
| 10.89442
| 7.047672
| 14.951936
| 5.733667
| 1.776481
| 0
| 11.88787
| 0
| 6.20463
| 1.188056
| 0
| 3.092315
| 0
| 1.850648
| 0.166667
| 11
| 2
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 1
| 5
| 0
| 0
| 0
| 0
| 2
| -0.1029
| 39.8324
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=NC(=C2C1=NC=N2)N
|
1,672
| 2.393611
| 2.393611
| 1.186872
| 1.186872
| 0.289427
| 268.359
| 252.231
| 268.125201
| 100
| 0
| -0.009625
| -0.061629
| 0.061629
| 0.009625
| 0.666667
| 1.47619
| 2.428571
| 14.227134
| 9.931829
| 2.189141
| -2.106007
| 2.395132
| -1.861336
| 6.147586
| 1.019842
| 2.972864
| 2.079521
| 1,038.130433
| 13.974327
| 12.110366
| 12.110366
| 10.3265
| 7.683175
| 7.683175
| 6.196066
| 6.196066
| 5.101777
| 5.101777
| 4.083019
| 4.083019
| -2.34
| 191,428.667129
| 11.33374
| 3.854588
| 1.397938
| 123.565392
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 74.839447
| 0
| 0
| 0
| 32.317345
| 0
| 0
| 0
| 19.76538
| 0
| 71.287658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 6.923737
| 16.690354
| 54.597304
| 0
| 32.317345
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 50.72244
| 11.126903
| 0
| 61.521041
| 0
| 0
| 0
| 0
| 8.506152
| 4.574908
| 0
| 20.288706
| 2.385728
| 2.244506
| 0
| 0.142857
| 21
| 0
| 0
| 1
| 0
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5.55322
| 91.105
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1
|
1,673
| 11.93226
| 11.93226
| 0.211088
| -0.815333
| 0.67113
| 256.258
| 240.13
| 256.105922
| 100
| 0
| 0.332346
| -0.393569
| 0.393569
| 0.332346
| 1.5
| 2.166667
| 2.722222
| 16.542725
| 10.167804
| 2.347087
| -2.156365
| 2.26626
| -2.39956
| 5.030202
| -0.046262
| 2.719939
| 2.421327
| 561.532492
| 13.447229
| 10.237214
| 10.237214
| 8.451596
| 5.685265
| 5.685265
| 4.480935
| 4.480935
| 3.176886
| 3.176886
| 2.100203
| 2.100203
| -1.44
| 12,547.079688
| 13.002609
| 4.676018
| 2.002942
| 102.864463
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 13.928736
| 4.794537
| 0
| 0
| 0
| 6.923737
| 25.228789
| 12.710848
| 14.949918
| 0
| 0
| 9.134199
| 7.047672
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 38.162069
| 11.784535
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 93.69
| 24.125577
| 14.695602
| 0
| 18.58697
| 5.563451
| 4.5671
| 17.811615
| 6.923737
| 0
| 0
| 9.84339
| 7.657976
| 0
| 23.492985
| 18.631984
| -0.432841
| 0
| 0
| -0.538016
| 1.295975
| 1.391937
| 0.636364
| 18
| 2
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 2
| 7
| 2
| 0
| 1
| 1
| 2
| -1.50388
| 62.2996
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O
|
1,674
| 11.395417
| 11.395417
| 0.345417
| -0.421432
| 0.695314
| 194.194
| 184.114
| 194.080376
| 74
| 0
| 0.329582
| -0.338727
| 0.338727
| 0.329582
| 1.5
| 2.285714
| 3
| 16.157587
| 10.425022
| 2.073162
| -2.017163
| 1.996947
| -2.298307
| 5.679583
| 0.65243
| 2.604496
| 2.86399
| 562.460346
| 10.129392
| 7.702488
| 7.702488
| 6.736382
| 4.399277
| 4.399277
| 3.012058
| 3.012058
| 2.014889
| 2.014889
| 1.413149
| 1.413149
| -1.85
| 2,338.837455
| 8.735233
| 3.132344
| 1.152839
| 78.609014
| 4.983979
| 5.516701
| 5.647177
| 0
| 5.559267
| 5.689743
| 14.345615
| 9.778516
| 0
| 0
| 6.923737
| 6.420822
| 6.544756
| 6.32732
| 0
| 11.163878
| 0
| 19.519035
| 0
| 19.889315
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.519035
| 6.544756
| 0
| 13.344559
| 15.916394
| 0
| 11.163878
| 0
| 83.54
| 11.24901
| 9.589074
| 0
| 0
| 17.708634
| 6.420822
| 10.89442
| 0
| 6.923737
| 14.951936
| 0
| 1.45162
| 0
| 31.551315
| 0
| -0.064858
| 0
| 0
| 2.221644
| 2.506946
| 0
| 0.375
| 14
| 2
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 6
| 2
| 0
| 0
| 0
| 2
| -0.1771
| 51.2654
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN1C2=C(C(=O)NC1=O)NC=N2
|
1,675
| 10.218039
| 10.218039
| 0.115
| -1.66213
| 0.345265
| 166.929
| 160.881
| 167.038988
| 62
| 0
| 0.488173
| -0.423174
| 0.488173
| 0.423174
| 1.416667
| 2.083333
| 2.583333
| 16.628269
| 9.80145
| 2.13683
| -1.966303
| 2.059422
| -2.290861
| 6.582004
| -0.384373
| 2.043774
| 3.038134
| 301.354489
| 9.137828
| 6.044889
| 6.044889
| 5.609061
| 3.215195
| 3.215195
| 2.225765
| 2.225765
| 1.379171
| 1.379171
| 0.798963
| 0.798963
| -1.395065
| 472.111687
| 8.699231
| 3.33419
| 1.804946
| 68.56545
| 10.048045
| 0
| 0
| 0
| 5.687386
| 7.118392
| 10.114318
| 0
| 0
| 0
| 12.132734
| 5.462803
| 12.132734
| 4.923311
| 14.971356
| 18.268582
| 0
| 0
| 0
| 0
| 0
| 34.379787
| 0
| 0
| 5.462803
| 5.687386
| 0
| 0
| 22.089749
| 0
| 10.114318
| 0
| 24.265468
| 0
| 0
| 0
| 83.6
| 12.041703
| 10.114318
| 0
| 11.15019
| 0
| 6.066367
| 18.199101
| 0
| 0
| 0
| 10.048045
| 0
| 0
| 9.62665
| 27.543813
| -0.037222
| 0
| 5.195556
| 0
| 0
| -1.66213
| 0
| 12
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 6
| 2
| 0
| 0
| 0
| 1
| -0.7254
| 42.922
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
|
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
|
1,676
| 9.599306
| 9.599306
| 0.395833
| -1.137315
| 0.409508
| 119.076
| 114.036
| 119.021858
| 46
| 0
| 0.309521
| -0.481049
| 0.481049
| 0.309521
| 1.75
| 2.25
| 2.375
| 16.62766
| 10.446609
| 2.009306
| -1.840788
| 1.77242
| -2.059984
| 5.66154
| -0.478448
| 1.613568
| 3.181846
| 95.85105
| 6.568914
| 4.033386
| 4.033386
| 3.625898
| 1.96266
| 1.96266
| 1.20008
| 1.20008
| 0.508243
| 0.508243
| 0.186931
| 0.186931
| -1.13
| 40.339204
| 6.87
| 2.949732
| 4.87
| 45.077867
| 5.106527
| 6.420822
| 0
| 6.544756
| 0
| 5.969305
| 14.908855
| 0
| 0
| 0
| 0
| 0
| 4.923311
| 0
| 14.824376
| 5.969305
| 0
| 0
| 0
| 6.420822
| 6.544756
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 0
| 22.5439
| 4.794537
| 10.114318
| 6.420822
| 0
| 0
| 0
| 0
| 80.44
| 23.858194
| 14.908855
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 18.386667
| 17.303889
| 0
| -1.137315
| 0
| -0.395833
| -0.490741
| 0
| 0.666667
| 8
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 5
| 3
| 0
| 0
| 0
| 0
| -0.2622
| 24.1142
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C[N+](=O)[O-])C(=O)O
|
1,677
| 10.547593
| 10.547593
| 0.209537
| -0.559722
| 0.642662
| 150.137
| 144.089
| 150.042927
| 56
| 0
| 0.248276
| -0.365598
| 0.365598
| 0.248276
| 1.454545
| 2.181818
| 2.727273
| 16.250872
| 10.175861
| 1.992268
| -1.9257
| 2.118335
| -2.096065
| 5.93007
| 0.100009
| 2.045583
| 3.0996
| 296.246977
| 8.267585
| 5.650462
| 5.650462
| 5.236382
| 2.970347
| 2.970347
| 2.005866
| 2.005866
| 1.236081
| 1.236081
| 0.71596
| 0.71596
| -1.71
| 333.429987
| 7.397643
| 2.916794
| 1.606169
| 62.99249
| 5.733667
| 5.687386
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 4.907065
| 6.066367
| 23.375983
| 5.563451
| 0
| 4.794537
| 11.594566
| 0
| 0
| 10.910549
| 0
| 0
| 34.735985
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 5.90718
| 0
| 4.907065
| 10.357989
| 29.44235
| 0
| 0
| 0
| 72.52
| 5.90718
| 9.701602
| 0
| 5.687386
| 5.563451
| 0
| 18.199101
| 6.066367
| 0
| 5.176882
| 5.733667
| 0
| 0
| 20.52678
| 2.655833
| 5.45785
| -0.559722
| 5.919259
| 0
| 0
| 0
| 0
| 11
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 1.1834
| 40.4149
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)N=O)C(=O)N
|
1,678
| 9.725332
| 9.725332
| 0.086195
| -0.086195
| 0.836096
| 338.403
| 316.227
| 338.151809
| 130
| 0
| 0.137548
| -0.507823
| 0.507823
| 0.137548
| 1.2
| 2.04
| 2.8
| 16.517492
| 9.878518
| 2.408289
| -2.285882
| 2.52153
| -2.230837
| 5.544031
| 0.138722
| 2.96289
| 1.74835
| 849.214821
| 17.551677
| 14.704974
| 14.704974
| 12.062882
| 8.530748
| 8.530748
| 6.865558
| 6.865558
| 4.883989
| 4.883989
| 3.586431
| 3.586431
| -2.62
| 718,678.623563
| 15.881527
| 6.028456
| 2.715419
| 147.20658
| 19.317116
| 29.102014
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.715492
| 37.964482
| 23.259637
| 19.634586
| 19.317116
| 0
| 0
| 0
| 0
| 32.290168
| 13.71668
| 58.671314
| 0
| 22.998047
| 14.210589
| 0
| 22.998047
| 0
| 18.823207
| 6.420822
| 0
| 42.559701
| 41.98096
| 0
| 0
| 0
| 47.92
| 0
| 5.106527
| 0
| 17.771384
| 6.606882
| 40.359712
| 5.573105
| 19.242532
| 12.132734
| 25.989862
| 14.210589
| 17.735157
| 0
| 0
| 9.725332
| 4.530567
| 2.761449
| 9.409042
| 2.91144
| 4.742418
| 1.684595
| 0.333333
| 25
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 4.5192
| 95.8408
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C
|
1,679
| 5.202744
| 5.202744
| 0.42549
| 0.42549
| 0.522078
| 131.178
| 122.106
| 131.073499
| 50
| 0
| 0.055469
| -0.320243
| 0.320243
| 0.055469
| 1.2
| 1.9
| 2.5
| 14.495245
| 10.211799
| 1.779514
| -1.839385
| 1.932391
| -1.923066
| 5.330868
| 1.29963
| 2.029574
| 2.764478
| 240.425931
| 7.234205
| 5.671208
| 5.671208
| 4.931852
| 3.172485
| 3.172485
| 1.871926
| 1.871926
| 1.108577
| 1.108577
| 0.674579
| 0.674579
| -1.26
| 251.667162
| 6.854416
| 3.706319
| 1.925197
| 60.865346
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.03997
| 12.132734
| 5.563451
| 6.544756
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 6.544756
| 35.895287
| 0
| 11.840869
| 5.733667
| 0
| 0
| 0
| 6.544756
| 0
| 11.840869
| 5.563451
| 30.331835
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 6.544756
| 5.563451
| 0
| 0
| 30.331835
| 11.840869
| 5.733667
| 0
| 0
| 0
| 0
| 6.223994
| 5.71162
| 9.805562
| 0
| 0.42549
| 0
| 0.111111
| 10
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0.9968
| 42.3744
| 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
| 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
|
C1=CC=C(C=C1)C#CCN
|
1,680
| 9.966806
| 9.966806
| 0.481867
| -4.100424
| 0.482168
| 154.058
| 147.002
| 154.00311
| 54
| 0
| 0.32565
| -0.481218
| 0.481218
| 0.32565
| 1.444444
| 1.888889
| 2
| 31.190889
| 10.509385
| 2.134694
| -1.974541
| 2.340326
| -1.982544
| 7.512947
| -0.136124
| 1.593855
| 3.525453
| 146.282097
| 7.491564
| 4.519565
| 5.413992
| 3.916502
| 2.180086
| 3.97769
| 1.53203
| 3.308612
| 0.616956
| 1.423137
| 0.241287
| 0.723861
| -0.38
| 51.003357
| 8.62
| 2.960888
| 7.62
| 51.476299
| 14.893351
| 0
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 12.582732
| 24.252936
| 13.565068
| 0
| 0
| 0
| 6.420822
| 6.16191
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 27.024566
| 9.359585
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 94.83
| 26.147799
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.893351
| 9.966806
| 0
| 25.93125
| 7.933472
| 0
| -1.195995
| 0
| -1.062886
| 0
| -4.100424
| 0.666667
| 9
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 6
| 3
| 0
| 0
| 0
| 0
| -0.3612
| 29.1639
| 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(CP(=O)(O)O)C(=O)O
|
1,681
| 12.179501
| 12.179501
| 0.008294
| -0.330229
| 0.778248
| 314.212
| 297.076
| 313.063634
| 108
| 0
| 0.338004
| -0.458657
| 0.458657
| 0.338004
| 1.15
| 1.7
| 2.25
| 35.496835
| 10.003246
| 2.39424
| -2.353159
| 2.353958
| -2.429359
| 6.346673
| -0.000448
| 2.61111
| 1.674628
| 500.35484
| 14.275656
| 11.312168
| 12.824026
| 9.524877
| 6.917067
| 7.672996
| 5.707311
| 6.580183
| 4.426945
| 4.863381
| 3.348896
| 3.874938
| -0.77
| 40,707.203401
| 14.17923
| 5.548981
| 2.804286
| 128.345653
| 9.636773
| 6.103966
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 23.20188
| 38.088416
| 34.970592
| 5.563451
| 9.5314
| 29.171185
| 0
| 4.89991
| 0
| 43.870935
| 7.047672
| 33.807819
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 36.104535
| 4.736863
| 0
| 36.041275
| 18.199101
| 10.045267
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 12.073272
| 27.6924
| 12.841643
| 12.841643
| 18.199101
| 0
| 11.947582
| 27.938743
| 5.633642
| 11.827037
| 14.596753
| 0.903513
| 0.424792
| -0.330229
| 5.900868
| 4.268707
| 0
| 2.163806
| 0.533333
| 20
| 0
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 5
| 2
| 0
| 2
| 2
| 3
| 3.7754
| 79.4725
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
|
1,682
| 12.609696
| 12.609696
| 0.110404
| -4.666227
| 0.577359
| 381.354
| 363.21
| 381.130026
| 144
| 0
| 0.471182
| -0.493028
| 0.493028
| 0.471182
| 1
| 1.703704
| 2.259259
| 19.413368
| 10.05211
| 2.381473
| -2.126451
| 2.320224
| -2.046577
| 5.60535
| -0.15903
| 3.218052
| 1.663689
| 908.317682
| 19.604084
| 15.05365
| 15.05365
| 12.736202
| 8.313174
| 8.313174
| 6.246684
| 6.246684
| 3.877735
| 3.877735
| 2.71767
| 2.71767
| -2.84
| 1,190,637.297878
| 18.93645
| 7.416392
| 4.47092
| 152.860653
| 13.783053
| 11.509759
| 0
| 5.824404
| 0
| 12.067022
| 0
| 0
| 18.155224
| 0
| 10.313327
| 50.45167
| 18.05064
| 12.30081
| 26.954298
| 0
| 0
| 15.297305
| 0
| 39.789153
| 6.606882
| 46.670904
| 0
| 17.137368
| 4.736863
| 13.171245
| 5.749512
| 0
| 21.904187
| 12.59712
| 20.771212
| 34.892624
| 27.245291
| 0
| 11.387856
| 0
| 74.18
| 12.067022
| 13.171245
| 0
| 5.824404
| 24.340667
| 29.0019
| 0
| 12.132734
| 26.837579
| 19.8204
| 9.259958
| 53.100729
| 0
| 3.414698
| 7.243885
| 2.828532
| 0.014868
| 5.227889
| -3.212708
| 5.965442
| 0
| 0.388889
| 27
| 0
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 6
| 0
| 9
| 6
| 0
| 0
| 0
| 3
| 4.68026
| 89.266
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
|
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F
|
1,683
| 9.770758
| 9.770758
| 0.387527
| -1.453998
| 0.421199
| 271.269
| 254.133
| 271.105587
| 106
| 0
| 0.228721
| -0.461984
| 0.461984
| 0.228721
| 1.052632
| 1.684211
| 2.263158
| 16.705278
| 9.992671
| 2.441512
| -2.390533
| 2.241051
| -2.595677
| 5.411134
| -0.277055
| 2.415824
| 2.080328
| 409.185565
| 13.991199
| 10.08596
| 10.08596
| 9.024076
| 5.853679
| 5.853679
| 4.384163
| 4.384163
| 2.980786
| 2.980786
| 1.845248
| 1.845248
| -1.38
| 19,133.325852
| 14.038108
| 5.722384
| 2.963955
| 109.359141
| 35.633503
| 30.165377
| 0
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 5.687386
| 6.606882
| 29.899835
| 5.687386
| 0
| 0
| 0
| 30.705892
| 12.340549
| 24.265468
| 0
| 5.749512
| 10.47053
| 5.687386
| 5.749512
| 0
| 57.738884
| 4.736863
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 125.4
| 37.312774
| 15.319582
| 0
| 0
| 11.436898
| 0
| 0
| 24.265468
| 0
| 0
| 20.313921
| 10.564602
| 0
| 0
| 38.016878
| 6.085285
| 0.387527
| 6.381197
| -6.441983
| -0.493507
| 0
| 0.5
| 19
| 6
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 5
| 7
| 3
| 0
| 1
| 1
| 2
| -1.5525
| 65.2496
| 0
| 4
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O
|
1,684
| 11.970532
| 11.970532
| 0.018733
| -0.018733
| 0.673296
| 301.139
| 292.067
| 299.978592
| 88
| 0
| 0.192816
| -0.45582
| 0.45582
| 0.192816
| 0.944444
| 1.666667
| 2.444444
| 79.918731
| 10.122042
| 2.054237
| -2.025465
| 2.23017
| -1.992225
| 9.102995
| 0.61872
| 2.393838
| 2.243331
| 757.295655
| 12.535169
| 9.390613
| 10.97661
| 8.737183
| 5.527422
| 6.320421
| 3.977954
| 4.893629
| 2.763361
| 3.292027
| 1.860358
| 2.124691
| -1.87
| 19,275.184754
| 11.233539
| 4.424299
| 1.973855
| 112.004048
| 4.417151
| 11.343268
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 40.195412
| 24.265468
| 16.102538
| 5.386224
| 4.417151
| 26.899188
| 0
| 0
| 0
| 0
| 0
| 69.293351
| 0
| 11.323699
| 5.42879
| 0
| 0
| 15.929944
| 0
| 0
| 0
| 0
| 68.281711
| 0
| 22.292943
| 0
| 30.21
| 0
| 4.794537
| 0
| 5.42879
| 16.729492
| 10.036171
| 6.066367
| 12.132734
| 36.398202
| 15.929944
| 4.417151
| 6.748025
| 3.379893
| 11.970532
| 0.609594
| 1.484945
| 0.589074
| 16.467937
| 0
| 0
| 0
| 0
| 18
| 0
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 0
| 3
| 1
| 0
| 0
| 0
| 3
| 4.2225
| 75.62
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br
|
1,685
| 6.662806
| 6.662806
| 0.01734
| -0.01734
| 0.769279
| 341.882
| 317.69
| 341.154642
| 126
| 0
| 0.107912
| -0.365437
| 0.365437
| 0.107912
| 0.916667
| 1.5
| 2.125
| 35.495692
| 9.974053
| 2.393092
| -2.375167
| 2.383433
| -2.427488
| 6.300887
| -0.042607
| 2.829014
| 1.579914
| 657.997917
| 16.518297
| 14.067407
| 14.823336
| 11.70351
| 8.882889
| 9.260853
| 7.122237
| 7.558672
| 5.658592
| 5.910568
| 4.280121
| 4.406109
| -1.35
| 517,075.799198
| 16.136497
| 6.873059
| 3.234496
| 148.937959
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 54.065509
| 55.990596
| 17.106315
| 6.103966
| 4.736863
| 11.60094
| 0
| 4.89991
| 0
| 49.974901
| 7.047672
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 30.13523
| 4.736863
| 0
| 42.914156
| 54.597304
| 5.022633
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 18.187648
| 17.864277
| 23.968546
| 0
| 12.132734
| 54.412151
| 16.337803
| 6.662806
| 6.07045
| 2.555232
| 0.766572
| 2.391641
| 0
| 19.991437
| 5.236042
| 0
| 2.270265
| 0.428571
| 24
| 0
| 2
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 0
| 3
| 4
| 0
| 2
| 2
| 4
| 5.0712
| 98.417
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
|
1,686
| 12.057472
| 12.057472
| 0.053207
| -0.053207
| 0.786614
| 319.191
| 307.095
| 318.032668
| 106
| 0
| 0.247917
| -0.3132
| 0.3132
| 0.247917
| 1.047619
| 1.714286
| 2.428571
| 35.496784
| 10.001683
| 2.220768
| -2.17684
| 2.2859
| -2.272795
| 6.320093
| -0.116446
| 2.588226
| 2.203795
| 738.442238
| 14.982763
| 11.307163
| 12.819021
| 10.058551
| 6.429305
| 7.185234
| 4.785954
| 5.658826
| 3.439266
| 3.92634
| 2.317233
| 2.615324
| -1.84
| 71,072.680808
| 14.112237
| 5.507513
| 2.668071
| 132.365645
| 4.89991
| 6.544756
| 0
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 35.334614
| 30.331835
| 28.219842
| 11.399071
| 4.794537
| 40.508131
| 0
| 0
| 4.992405
| 0
| 18.492338
| 63.636739
| 0
| 0
| 4.89991
| 5.687386
| 0
| 23.20188
| 25.211293
| 4.794537
| 0
| 11.126903
| 47.456974
| 10.045267
| 0
| 0
| 32.67
| 0
| 4.794537
| 0
| 12.451936
| 10.045267
| 22.525974
| 0
| 30.146683
| 24.265468
| 4.992405
| 23.20188
| 0
| 12.043765
| 18.127399
| 1.269117
| 3.307089
| -0.053207
| 12.837434
| 0
| 0.111864
| 1.745429
| 0.125
| 21
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 5
| 1
| 0
| 0
| 0
| 3
| 3.8072
| 86.82
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl
|
1,687
| 12.621631
| 12.621631
| 0.068502
| -0.313124
| 0.814662
| 384.384
| 364.224
| 384.120903
| 146
| 0
| 0.309835
| -0.501699
| 0.501699
| 0.309835
| 1
| 1.678571
| 2.357143
| 16.696938
| 9.672509
| 2.47835
| -2.334282
| 2.517663
| -2.311335
| 5.782822
| -0.141192
| 3.308429
| 1.718014
| 942.461839
| 19.413485
| 15.559476
| 15.559476
| 13.600887
| 9.143017
| 9.143017
| 7.276013
| 7.276013
| 5.891651
| 5.891651
| 4.597868
| 4.597868
| -3.09
| 4,800,827.97081
| 17.038709
| 6.222195
| 2.384747
| 161.278965
| 28.790842
| 0
| 22.998047
| 12.542454
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 47.376644
| 11.835812
| 26.744383
| 33.585379
| 5.969305
| 0
| 0
| 11.835812
| 12.338728
| 27.619419
| 40.955823
| 0
| 28.747559
| 18.947452
| 0
| 28.747559
| 0
| 38.695252
| 15.952222
| 11.835812
| 22.608261
| 24.265468
| 0
| 0
| 0
| 83.45
| 0
| 9.901065
| 0
| 36.265478
| 23.855417
| 28.860688
| 14.219595
| 12.132734
| 12.132734
| 0
| 23.684315
| 27.16497
| 0
| 12.621631
| 10.294961
| 2.929741
| 1.220906
| 7.462549
| 0.741303
| 0.596114
| 2.967826
| 0.380952
| 28
| 1
| 7
| 1
| 2
| 3
| 2
| 0
| 2
| 7
| 1
| 7
| 3
| 0
| 1
| 1
| 5
| 2.6153
| 97.2618
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
|
1,688
| 13.651322
| 13.651322
| 0.044959
| -2.225112
| 0.221002
| 544.533
| 514.293
| 544.181337
| 208
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 1.153846
| 1.846154
| 2.487179
| 16.693332
| 9.715575
| 2.499303
| -2.411907
| 2.520934
| -2.713168
| 6.310529
| -0.466256
| 2.904737
| 1.686263
| 1,376.518741
| 28.386022
| 21.339894
| 21.339894
| 18.427777
| 12.486717
| 12.486717
| 10.256158
| 10.256158
| 7.880179
| 7.880179
| 5.810397
| 5.810397
| -3.39
| 374,870,204.070754
| 27.187263
| 9.662463
| 4.111773
| 222.081397
| 45.476893
| 41.602275
| 17.856517
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 12.132734
| 12.990104
| 29.531998
| 42.428906
| 59.860505
| 17.349735
| 0
| 0
| 0
| 62.43102
| 13.71668
| 51.57981
| 0
| 17.248535
| 10.47053
| 0
| 17.248535
| 0
| 86.739902
| 20.689085
| 0
| 68.83913
| 18.199101
| 0
| 0
| 0
| 207.69
| 95.669004
| 39.916249
| 0
| 34.424139
| 0
| 0
| 25.308899
| 6.923737
| 0
| 5.733667
| 14.210589
| 17.078137
| 0
| 39.764291
| 53.797587
| 0.361842
| -3.709179
| 3.902092
| -4.715046
| 0.609655
| 1.327287
| 0.444444
| 39
| 8
| 12
| 2
| 1
| 3
| 2
| 0
| 2
| 11
| 6
| 12
| 5
| 0
| 1
| 1
| 5
| -0.7155
| 130.4551
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)[NH3+])O
|
1,689
| 13.643057
| 13.643057
| 0.017252
| -2.240737
| 0.235263
| 543.525
| 514.293
| 543.174061
| 208
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 1.153846
| 1.846154
| 2.487179
| 16.693332
| 9.715575
| 2.497374
| -2.418003
| 2.521095
| -2.525477
| 6.310533
| -0.246858
| 2.904737
| 1.686263
| 1,376.518741
| 28.386022
| 21.210137
| 21.210137
| 18.427777
| 12.411802
| 12.411802
| 10.159933
| 10.159933
| 7.80528
| 7.80528
| 5.750259
| 5.750259
| -3.39
| 374,870,204.070754
| 27.187263
| 9.662463
| 4.111773
| 222.081397
| 45.476893
| 29.456468
| 17.856517
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 12.132734
| 12.990104
| 41.99466
| 42.112051
| 54.126837
| 17.349735
| 0
| 0
| 5.733667
| 62.43102
| 13.71668
| 51.57981
| 0
| 17.248535
| 10.47053
| 0
| 17.248535
| 0
| 86.739902
| 20.689085
| 0
| 68.83913
| 18.199101
| 0
| 0
| 0
| 206.07
| 95.669004
| 39.916249
| 0
| 34.424139
| 0
| 0
| 25.308899
| 6.923737
| 0
| 0
| 19.944256
| 16.99222
| 0
| 39.739082
| 53.692132
| 2.373742
| -3.774705
| 3.635156
| -5.1228
| 0.559655
| 1.322185
| 0.444444
| 39
| 7
| 12
| 2
| 1
| 3
| 2
| 0
| 2
| 12
| 6
| 12
| 5
| 0
| 1
| 1
| 5
| 0.0013
| 131.7544
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
|
1,690
| 13.283312
| 13.283312
| 0.072524
| -0.992809
| 0.347265
| 468.513
| 444.321
| 468.179755
| 176
| 0
| 0.252133
| -0.505742
| 0.505742
| 0.252133
| 1.114286
| 1.914286
| 2.742857
| 16.577322
| 9.932977
| 2.52338
| -2.469317
| 2.539081
| -2.585371
| 6.308287
| -0.252542
| 3.471451
| 1.761786
| 1,783.096744
| 23.800236
| 19.331452
| 19.331452
| 16.952544
| 11.938053
| 11.938053
| 10.062317
| 10.062317
| 8.360479
| 8.360479
| 7.177317
| 7.177317
| -3.59
| 238,129,637.781399
| 19.688479
| 6.147778
| 2.05043
| 199.33591
| 34.764909
| 18.081379
| 5.724986
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 24.619923
| 47.662113
| 27.630254
| 19.37479
| 49.518879
| 0
| 14.450988
| 5.733667
| 43.988009
| 7.109798
| 53.591472
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 0
| 39.403511
| 21.743468
| 0
| 35.4939
| 42.464569
| 0
| 43.6117
| 0
| 103.67
| 11.828952
| 9.901065
| 0
| 23.926434
| 24.04573
| 43.658451
| 0
| 13.176165
| 31.189205
| 26.583722
| 15.207393
| 17.199171
| 0
| 13.283312
| 18.032993
| 10.941222
| 0.078233
| 13.38597
| -0.256573
| 2.429269
| 1.656403
| 0.296296
| 35
| 4
| 8
| 0
| 3
| 3
| 3
| 2
| 5
| 7
| 3
| 8
| 1
| 0
| 1
| 1
| 8
| 3.7989
| 132.4404
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 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
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC
|
1,691
| 9.841361
| 9.841361
| 0.438194
| -0.438194
| 0.360711
| 156.225
| 140.097
| 156.11503
| 64
| 0
| 0.142114
| -0.389037
| 0.389037
| 0.142114
| 1.454545
| 2.181818
| 2.727273
| 16.265254
| 10.115462
| 1.959154
| -2.019589
| 2.029467
| -2.006137
| 5.641837
| -0.103675
| 2.013988
| 3.282057
| 118.731141
| 8.527098
| 6.99329
| 6.99329
| 5.30806
| 4.109256
| 4.109256
| 2.584113
| 2.584113
| 1.515271
| 1.515271
| 0.87332
| 0.87332
| -0.63
| 259.804499
| 10.37
| 7.476724
| 7.2648
| 67.924941
| 5.106527
| 6.286161
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 32.262222
| 12.496842
| 0
| 6.103966
| 9.901065
| 6.286161
| 0
| 0
| 0
| 38.71099
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 17.496654
| 4.794537
| 0
| 32.607024
| 12.15204
| 0
| 0
| 0
| 37.3
| 6.103966
| 4.794537
| 0
| 0
| 6.286161
| 25.683286
| 12.15204
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 9.841361
| 9.161216
| 0
| 0
| 0
| 7.212065
| 2.118691
| 0
| 0.666667
| 11
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 6
| 0
| 0
| 0
| 0
| 1.6827
| 45.3528
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCC(C=CC=O)O
|
1,692
| 4.017199
| 4.017199
| 0.793472
| 0.793472
| 0.502785
| 434.711
| 433.703
| 430.690395
| 68
| 0
| 0.129035
| -0.196705
| 0.196705
| 0.129035
| 0.692308
| 1.076923
| 1.461538
| 79.92209
| 10.303105
| 2.153505
| -2.019056
| 2.411199
| -1.802917
| 9.148916
| 0.958065
| 2.594316
| 3.019418
| 436.174367
| 9.585422
| 5.906285
| 12.250271
| 6.125898
| 3.150356
| 6.322349
| 2.276749
| 5.448742
| 1.541836
| 6.268187
| 0.937576
| 3.191106
| 0.54
| 1,349.044351
| 10.071286
| 3.599298
| 1.493622
| 107.168622
| 0
| 11.033401
| 0
| 0
| 0
| 0
| 0
| 0
| 15.410749
| 0
| 0
| 63.719776
| 8.945439
| 8.945439
| 0
| 74.753177
| 0
| 15.410749
| 0
| 0
| 0
| 17.890878
| 0
| 0
| 0
| 0
| 0
| 63.719776
| 15.410749
| 0
| 0
| 0
| 17.890878
| 0
| 11.033401
| 0
| 41.57
| 0
| 0
| 0
| 0
| 0
| 28.924279
| 0
| 0
| 0
| 79.130524
| 0
| 3.596481
| 13.710046
| 0
| 10.606528
| 1.586944
| 0
| 0
| 0
| 0
| 0
| 0
| 13
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 7
| 0
| 0
| 0
| 0
| 2
| 4.0079
| 64.6887
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br
|
1,693
| 10.874537
| 10.874537
| 0.095185
| -0.095185
| 0.51582
| 140.142
| 132.078
| 140.058577
| 54
| 0
| 0.284142
| -0.383129
| 0.383129
| 0.284142
| 1.5
| 2.4
| 3.2
| 16.466881
| 10.135479
| 2.14717
| -2.070889
| 2.062375
| -2.256973
| 5.154548
| 0.369036
| 2.340585
| 2.546614
| 286.183077
| 6.974691
| 5.437817
| 5.437817
| 4.87701
| 3.276586
| 3.276586
| 2.361755
| 2.361755
| 1.70822
| 1.70822
| 1.153866
| 1.153866
| -1.03
| 367.471828
| 5.732166
| 1.983952
| 0.690314
| 57.197116
| 9.839884
| 5.760247
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 5.156663
| 0
| 0
| 0
| 19.510334
| 5.563451
| 4.523095
| 0
| 0
| 10.473452
| 0
| 12.965578
| 6.544756
| 21.677503
| 0
| 0
| 10.876055
| 0
| 0
| 0
| 11.70142
| 12.965578
| 0
| 11.323699
| 9.317632
| 0
| 0
| 0
| 58.03
| 0
| 4.794537
| 0
| 5.559267
| 6.544756
| 24.289277
| 0
| 0
| 0
| 10.473452
| 4.523095
| 4.909213
| 0
| 10.874537
| 5.396389
| 0.660602
| 0.809028
| 0
| 0.813565
| 1.536667
| 0
| 0.5
| 10
| 2
| 4
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| -0.3864
| 34.7394
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CNCC2=C1ONC2=O
|
1,694
| 9.534398
| 9.534398
| 0.342454
| -1.301157
| 0.311377
| 202.19
| 190.094
| 202.082232
| 78
| 0
| 0.211621
| -0.391778
| 0.391778
| 0.211621
| 1.357143
| 2.071429
| 2.714286
| 16.365426
| 9.95048
| 2.451
| -2.29979
| 2.246155
| -2.607677
| 4.990846
| -0.800491
| 2.640103
| 2.442926
| 328.489738
| 10.292529
| 7.27714
| 7.27714
| 6.663902
| 4.263641
| 4.263641
| 3.329011
| 3.329011
| 2.529826
| 2.529826
| 1.693353
| 1.693353
| -1.02
| 2,267.848181
| 9.531779
| 3.281335
| 1.139464
| 79.222553
| 20.42611
| 18.311899
| 6.041841
| 11.890772
| 0
| 0
| 0
| 0
| 0
| 4.681803
| 5.213385
| 0
| 5.098682
| 6.606882
| 25.107913
| 0
| 0
| 10.312067
| 0
| 24.35374
| 6.606882
| 11.890772
| 0
| 0
| 4.681803
| 0
| 0
| 0
| 49.552991
| 0
| 0
| 17.839735
| 6.196844
| 0
| 0
| 0
| 113.48
| 24.35374
| 15.319582
| 0
| 6.606882
| 5.693928
| 0
| 10.878647
| 0
| 0
| 10.312067
| 5.106527
| 1.349259
| 0
| 0
| 43.701898
| 0.348935
| 0
| -0.70287
| -2.354769
| -0.342454
| 0
| 0.714286
| 14
| 5
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 5
| 7
| 1
| 0
| 0
| 0
| 2
| -3.0006
| 41.8789
| 0
| 4
| 4
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NN[N+]2=C1C(C(C(C2CO)O)O)O
|
1,695
| 11.970074
| 11.970074
| 0.372803
| -0.372803
| 0.631443
| 329.359
| 314.239
| 329.116427
| 122
| 0
| 0.258505
| -0.353809
| 0.353809
| 0.258505
| 0.6
| 1
| 1.4
| 16.1726
| 10.061564
| 2.28031
| -2.151979
| 2.328992
| -2.193987
| 6.222077
| 0.087938
| 2.904746
| 1.781739
| 874.935104
| 17.225404
| 13.2447
| 13.2447
| 12.20351
| 7.884316
| 7.884316
| 5.708675
| 5.708675
| 3.979596
| 3.979596
| 2.773996
| 2.773996
| -3.6
| 872,353.248984
| 14.958721
| 6.126707
| 2.948323
| 144.242275
| 10.633577
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 36.398202
| 11.374773
| 22.501676
| 9.589074
| 34.563905
| 0
| 5.316789
| 0
| 0
| 10.633577
| 83.923308
| 0
| 0
| 15.950366
| 22.749545
| 0
| 0
| 11.814359
| 0
| 0
| 20.715977
| 72.796405
| 0
| 0
| 0
| 70.23
| 0
| 9.589074
| 0
| 11.814359
| 11.126903
| 22.749545
| 0
| 12.132734
| 60.663671
| 15.950366
| 0
| 0
| 0
| 23.940147
| 8.939112
| 3.97961
| -0.745606
| 22.720071
| 0
| 0
| 0
| 0
| 25
| 3
| 5
| 0
| 1
| 1
| 3
| 0
| 3
| 4
| 3
| 5
| 4
| 0
| 0
| 0
| 4
| 4.0574
| 97.6881
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4
|
1,696
| 11.058202
| 11.058202
| 0.008202
| -1.050413
| 0.601016
| 230.216
| 216.104
| 230.079038
| 90
| 0
| 0.303289
| -0.481221
| 0.481221
| 0.303289
| 0.5625
| 0.8125
| 1.0625
| 16.368281
| 10.05903
| 2.096884
| -1.982922
| 2.027683
| -2.076078
| 5.881241
| -0.13913
| 2.198846
| 3.625166
| 263.68438
| 12.552042
| 8.770061
| 8.770061
| 7.413591
| 4.885031
| 4.885031
| 3.364827
| 3.364827
| 1.918086
| 1.918086
| 1.021543
| 1.021543
| -1.72
| 2,086.70471
| 14.28
| 7.555897
| 8.859729
| 92.258286
| 10.213055
| 11.56649
| 0
| 0
| 0
| 11.938611
| 19.178149
| 0
| 0
| 0
| 0
| 0
| 25.683286
| 12.841643
| 29.391204
| 23.5051
| 0
| 0
| 0
| 38.52493
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.718155
| 19.178149
| 0
| 38.52493
| 0
| 0
| 0
| 0
| 108.74
| 11.938611
| 19.178149
| 0
| 50.09142
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 42.386239
| 16.601302
| 0
| -2.67291
| 0
| -0.647964
| 0
| 0
| 0.6
| 16
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 6
| 9
| 0
| 0
| 0
| 0
| 0.6344
| 52.9876
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O
|
1,697
| 11.152417
| 11.152417
| 0.254786
| -1.494491
| 0.308443
| 289.288
| 270.136
| 289.127385
| 114
| 0
| 0.370386
| -0.47826
| 0.47826
| 0.370386
| 1.5
| 2.1
| 2.55
| 16.531003
| 9.922243
| 2.415655
| -2.381691
| 2.213493
| -2.618083
| 5.844233
| -0.143942
| 2.378283
| 3.036406
| 412.962643
| 15.447229
| 10.892295
| 10.892295
| 9.272963
| 5.981926
| 5.981926
| 4.515837
| 4.515837
| 2.928527
| 2.928527
| 1.93196
| 1.93196
| -1.68
| 17,420.921038
| 16.374585
| 6.659114
| 3.666866
| 114.742172
| 36.840569
| 12.207933
| 0
| 11.666345
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.07602
| 13.468494
| 18.187648
| 29.64552
| 11.876485
| 0
| 5.316789
| 11.467335
| 37.319318
| 6.544756
| 11.835185
| 0
| 0
| 16.784124
| 0
| 0
| 0
| 64.136404
| 14.325937
| 0
| 6.923737
| 11.835185
| 0
| 0
| 0
| 168.13
| 48.031231
| 19.802129
| 0
| 6.544756
| 0
| 6.07602
| 6.923737
| 0
| 0
| 5.316789
| 21.310725
| 5.117824
| 0
| 22.083738
| 30.90448
| 11.007163
| -2.241481
| -1.768357
| -2.923926
| 0.987226
| 0
| 0.636364
| 20
| 8
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 9
| 5
| 0
| 0
| 0
| 1
| -3.1338
| 67.2399
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 2
| 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)N
|
1,698
| 13.431765
| 13.431765
| 0.008802
| -3.833898
| 0.892985
| 326.324
| 314.228
| 326.05367
| 116
| 0
| 0.251047
| -0.34785
| 0.34785
| 0.251047
| 1.090909
| 1.727273
| 2.318182
| 32.233116
| 10.151996
| 2.117593
| -2.070465
| 2.119241
| -2.232973
| 7.887599
| 0.09501
| 2.475161
| 2.080656
| 805.337705
| 16.328063
| 11.214831
| 12.031328
| 10.286712
| 6.127739
| 7.674059
| 4.465006
| 6.026429
| 2.916006
| 3.845237
| 1.758541
| 2.273981
| -2.32
| 66,066.999377
| 16.057494
| 6.203413
| 3.65608
| 125.361503
| 5.316789
| 0
| 11.634442
| 10.023291
| 5.90718
| 0
| 4.794537
| 22.337601
| 0
| 0
| 12.132734
| 30.331835
| 17.671659
| 4.895483
| 21.993164
| 15.930471
| 0
| 5.316789
| 5.138974
| 11.44024
| 0
| 65.225914
| 0
| 0
| 10.455762
| 8.78083
| 0
| 0
| 14.324977
| 16.568048
| 11.634442
| 15.92144
| 47.360053
| 0
| 0
| 0
| 89.26
| 27.564913
| 21.993164
| 0
| 22.567143
| 0
| 6.066367
| 36.398202
| 0
| 0
| 5.316789
| 5.138974
| 48.646459
| 0
| 11.742404
| 7.358108
| 0.179368
| -2.56828
| 8.58758
| 0
| -0.195074
| -3.833898
| 0.071429
| 22
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 8
| 4
| 0
| 0
| 0
| 2
| 1.5422
| 75.3434
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)F)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N
|
1,699
| 12.386283
| 12.386283
| 0.311786
| -4.565776
| 0.740582
| 203.238
| 193.158
| 203.041628
| 72
| 0
| 0.331569
| -0.330143
| 0.331569
| 0.330143
| 1.230769
| 1.769231
| 2.153846
| 32.253567
| 10.151654
| 2.09678
| -1.982487
| 2.123589
| -2.023014
| 7.859714
| 0.551821
| 2.04109
| 2.943371
| 371.63543
| 9.897341
| 6.903674
| 7.720171
| 6.037023
| 3.77493
| 5.158451
| 2.620474
| 3.967574
| 1.637902
| 2.473142
| 0.985333
| 1.446506
| -0.94
| 685.806346
| 10.142919
| 3.845856
| 2.783403
| 76.587609
| 5.733667
| 0
| 0
| 0
| 0
| 10.223208
| 0
| 0
| 8.417797
| 3.885759
| 12.132734
| 30.661764
| 0
| 4.895483
| 12.303556
| 10.223208
| 0
| 0
| 5.733667
| 11.316305
| 6.544756
| 29.82892
| 0
| 0
| 5.733667
| 3.885759
| 0
| 0
| 14.962553
| 16.644029
| 0
| 5.563451
| 29.160952
| 0
| 0
| 0
| 60.16
| 10.223208
| 12.303556
| 0
| 4.895483
| 12.965578
| 5.563451
| 12.132734
| 12.132734
| 0
| 0
| 5.733667
| 33.207648
| 0
| -0.311786
| 0
| 6.190117
| 0
| 5.582639
| 0.659339
| 0.487819
| -4.565776
| 0.25
| 13
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 5
| 3
| 0
| 0
| 0
| 1
| 0.846
| 47.4942
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CCN)S(=O)(=O)F
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.