Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,800
| 11.741341
| 11.741341
| 0.066434
| -0.488876
| 0.682474
| 315.716
| 305.636
| 315.041069
| 110
| 0
| 0.269757
| -0.323833
| 0.323833
| 0.269757
| 1.181818
| 1.954545
| 2.681818
| 35.495692
| 9.997052
| 2.21656
| -2.105209
| 2.2883
| -2.129784
| 6.35761
| -0.384435
| 2.653317
| 2.233599
| 817.430013
| 15.68987
| 11.245695
| 12.001624
| 10.558551
| 6.440634
| 6.818598
| 4.679854
| 5.087054
| 3.252934
| 3.582522
| 2.259997
| 2.485233
| -2.73
| 116,788.421962
| 14.217519
| 5.572723
| 2.558603
| 130.140441
| 5.316789
| 6.544756
| 0
| 5.90718
| 5.687386
| 0
| 19.90126
| 0
| 0
| 0
| 29.800041
| 12.132734
| 28.28227
| 16.322382
| 9.717848
| 34.594577
| 0
| 0
| 4.992405
| 0
| 11.861545
| 68.728424
| 0
| 0
| 5.316789
| 11.374773
| 0
| 11.60094
| 23.086932
| 4.794537
| 10.114318
| 11.126903
| 47.456974
| 5.022633
| 0
| 0
| 84.6
| 4.923311
| 14.908855
| 0
| 18.139322
| 27.548608
| 0
| 18.199101
| 24.265468
| 0
| 10.309193
| 11.60094
| 0
| 6.196042
| 26.526503
| 14.153697
| 1.971886
| -0.280411
| 11.276494
| 0
| -0.066434
| 0
| 0.066667
| 22
| 1
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 7
| 2
| 0
| 0
| 0
| 3
| 3.0377
| 83.6841
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
|
2,801
| 5.978227
| 5.978227
| 0.591574
| 0.591574
| 0.776426
| 230.098
| 221.026
| 229.017353
| 74
| 0
| 0.195502
| -0.354254
| 0.354254
| 0.195502
| 1.285714
| 2
| 2.571429
| 35.496835
| 10.29461
| 2.093725
| -2.092016
| 2.291249
| -2.25925
| 6.393318
| 0.958849
| 2.639287
| 2.229636
| 356.069858
| 9.966255
| 7.349407
| 8.861265
| 6.770857
| 4.265369
| 5.021298
| 2.878763
| 3.693163
| 1.88033
| 2.510271
| 1.217271
| 1.709206
| -0.93
| 2,573.305152
| 9.61838
| 4.067252
| 1.937557
| 92.121978
| 10.633577
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 29.268247
| 12.132734
| 6.544756
| 22.277409
| 0
| 34.848821
| 0
| 5.316789
| 4.992405
| 0
| 18.406301
| 28.244368
| 0
| 0
| 10.633577
| 5.687386
| 0
| 23.20188
| 19.049067
| 0
| 0
| 0
| 23.191506
| 10.045267
| 0
| 0
| 36.42
| 0
| 0
| 0
| 0
| 15.732653
| 19.049067
| 0
| 18.199101
| 0
| 15.625982
| 23.20188
| 0
| 11.956454
| 4.190346
| 7.31667
| 0.698133
| 0.722222
| 5.371323
| 0
| 1.63374
| 0
| 0.222222
| 14
| 2
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 2
| 5
| 1
| 0
| 0
| 0
| 2
| 2.3645
| 60.3894
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 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
| 1
| 2
| 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
|
C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
|
2,802
| 12.362982
| 12.362982
| 0.001149
| -3.969685
| 0.874552
| 345.852
| 325.692
| 345.09139
| 122
| 0
| 0.265134
| -0.284271
| 0.284271
| 0.265134
| 1.318182
| 1.909091
| 2.454545
| 35.495694
| 9.996386
| 2.265216
| -2.3826
| 2.229564
| -2.536305
| 7.888842
| 0.03694
| 2.417444
| 2.229924
| 667.910677
| 16.491199
| 12.543593
| 14.116019
| 10.197396
| 7.115502
| 9.039786
| 5.667354
| 7.604399
| 3.924095
| 5.316552
| 2.686097
| 3.757337
| -1.15
| 55,734.168743
| 17.207754
| 6.536006
| 3.782084
| 135.190396
| 0
| 4.895483
| 0
| 10.023291
| 5.90718
| 0
| 10.220329
| 18.565683
| 0
| 0
| 18.021762
| 44.888219
| 17.647133
| 5.022633
| 13.212334
| 27.531411
| 0
| 10.434704
| 5.138974
| 50.089104
| 0
| 28.785186
| 0
| 0
| 10.564765
| 0
| 0
| 11.60094
| 31.417571
| 10.023291
| 0
| 43.467928
| 23.094585
| 5.022633
| 0
| 0
| 92.5
| 10.023291
| 13.212334
| 0
| 33.47243
| 0
| 19.262465
| 18.199101
| 0
| 18.856387
| 5.425791
| 16.739914
| 22.947705
| 5.822469
| 12.114424
| 7.013261
| 3.055333
| -0.372994
| 4.506853
| 3.145385
| 4.098359
| -3.969685
| 0.5
| 22
| 3
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 8
| 3
| 0
| 1
| 1
| 2
| 1.8951
| 84.9054
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
|
2,803
| 6.272095
| 6.272095
| 0.029391
| -0.029391
| 0.744544
| 329.871
| 305.679
| 329.154642
| 122
| 0
| 0.107598
| -0.367459
| 0.367459
| 0.107598
| 0.869565
| 1.521739
| 2.217391
| 35.495691
| 10.013882
| 2.157833
| -2.271883
| 2.266881
| -2.325706
| 6.30088
| 0.055747
| 2.614476
| 1.663849
| 578.350486
| 15.907567
| 13.456677
| 14.212605
| 11.3265
| 8.471444
| 8.849408
| 6.115366
| 6.551802
| 4.415792
| 4.667769
| 3.132967
| 3.258955
| -1.35
| 273,746.11813
| 16.505767
| 8.487586
| 4.808158
| 143.578848
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.486331
| 49.190793
| 11.56739
| 6.606882
| 4.736863
| 11.60094
| 0
| 4.89991
| 0
| 25.366431
| 26.241151
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 31.141061
| 4.736863
| 0
| 36.493334
| 54.597304
| 5.022633
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 0
| 23.737723
| 37.915429
| 0
| 18.199101
| 41.298112
| 16.337803
| 6.272095
| 6.020773
| 2.507356
| 0.758221
| 2.340473
| 0
| 18.387323
| 3.977919
| 4.180286
| 0
| 0.4
| 23
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 6
| 0
| 1
| 1
| 3
| 4.9319
| 95.98
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
2,804
| 12.294248
| 12.294248
| 0.262241
| -0.447454
| 0.807761
| 321.829
| 305.701
| 321.059027
| 110
| 0
| 0.327301
| -0.467586
| 0.467586
| 0.327301
| 1.380952
| 2.190476
| 2.952381
| 35.495692
| 10.009822
| 2.322012
| -2.329548
| 2.333574
| -2.37886
| 7.096508
| -0.147341
| 2.966113
| 1.943224
| 655.231463
| 14.819626
| 11.712695
| 13.285121
| 10.202709
| 6.819775
| 8.077393
| 5.0367
| 6.444567
| 3.826599
| 5.193801
| 2.771895
| 3.900656
| -1.36
| 102,654.19813
| 14.571987
| 6.178251
| 2.838691
| 132.650849
| 4.736863
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 11.336786
| 29.800041
| 35.060522
| 22.989293
| 7.109798
| 9.5314
| 28.907031
| 0
| 4.89991
| 0
| 19.007419
| 13.654554
| 56.738582
| 0
| 0
| 0
| 0
| 0
| 22.937726
| 24.523769
| 22.496978
| 0
| 22.045891
| 35.711898
| 5.022633
| 0
| 0
| 29.54
| 6.041841
| 4.794537
| 0
| 5.969305
| 5.022633
| 25.073786
| 17.550396
| 11.336786
| 24.265468
| 16.34634
| 16.337803
| 5.00781
| 8.069306
| 15.846354
| 2.708888
| 2.108243
| -0.262241
| 9.161106
| 0.963241
| 1.585641
| 1.422763
| 0.3125
| 21
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 0
| 5
| 3
| 0
| 0
| 0
| 3
| 3.6739
| 84.642
| 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
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
|
2,805
| 10.393324
| 10.393324
| 0.023429
| -1.059409
| 0.369913
| 423.913
| 395.689
| 423.15799
| 160
| 0
| 0.12044
| -0.550172
| 0.550172
| 0.12044
| 1.310345
| 2.103448
| 2.827586
| 35.495692
| 9.894221
| 2.388876
| -2.1942
| 2.359677
| -2.213519
| 6.30223
| -0.305303
| 2.932998
| 1.831184
| 704.297834
| 21.225404
| 16.192544
| 16.948473
| 13.863081
| 9.82237
| 10.200335
| 7.303573
| 7.740009
| 5.014827
| 5.249924
| 3.492365
| 3.672642
| -1.86
| 2,336,959.632357
| 23.419241
| 11.977118
| 8.185022
| 175.640708
| 29.95751
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41.971387
| 49.800294
| 23.330666
| 12.207933
| 29.95751
| 17.570245
| 0
| 0
| 11.835812
| 50.416007
| 6.606882
| 53.592182
| 0
| 5.749512
| 9.84339
| 0
| 5.749512
| 11.60094
| 46.207669
| 4.794537
| 11.835812
| 32.104108
| 48.569549
| 5.022633
| 0
| 0
| 110.05
| 24.281204
| 25.220647
| 0
| 31.284337
| 30.03461
| 0
| 0
| 36.417508
| 12.15204
| 0
| 16.337803
| 5.502858
| 5.89432
| 10.393324
| 41.56418
| 0
| -0.947054
| 6.890359
| 6.93295
| 0.04684
| 0
| 0.5
| 29
| 3
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 6
| 3
| 7
| 11
| 1
| 0
| 1
| 2
| 1.8603
| 108.3194
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O
|
2,806
| 10.504436
| 10.504436
| 0.051942
| -0.85543
| 0.32078
| 424.921
| 395.689
| 424.165266
| 160
| 0
| 0.302851
| -0.490501
| 0.490501
| 0.302851
| 1.275862
| 2.068966
| 2.793103
| 35.495692
| 9.894221
| 2.388927
| -2.194059
| 2.359709
| -2.211808
| 6.302231
| -0.136608
| 2.932998
| 1.831184
| 704.297834
| 21.225404
| 16.23151
| 16.987439
| 13.863081
| 9.841853
| 10.219817
| 7.325303
| 7.761739
| 5.024568
| 5.259665
| 3.499253
| 3.67953
| -1.86
| 2,336,959.632357
| 23.419241
| 11.977118
| 8.185022
| 175.640708
| 25.162973
| 18.46036
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 41.971387
| 43.379472
| 23.782183
| 12.207933
| 29.95751
| 17.570245
| 0
| 0
| 11.835812
| 50.416007
| 6.606882
| 53.592182
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 51.314196
| 4.794537
| 11.835812
| 32.104108
| 48.569549
| 5.022633
| 0
| 0
| 107.22
| 24.281204
| 20.114119
| 0
| 24.863516
| 36.455432
| 0
| 0
| 36.417508
| 12.15204
| 0
| 21.44433
| 5.507302
| 5.89709
| 10.504436
| 39.826647
| 0
| -0.670802
| 6.903136
| 7.258027
| 0.051942
| 0
| 0.5
| 29
| 4
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 5
| 4
| 7
| 11
| 1
| 0
| 1
| 2
| 3.195
| 110.9482
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O
|
2,807
| 12.048265
| 12.048265
| 0.420231
| -1.498721
| 0.836206
| 314.728
| 303.64
| 314.04582
| 110
| 0
| 0.337811
| -0.47926
| 0.47926
| 0.337811
| 1.181818
| 1.909091
| 2.590909
| 35.495691
| 10.004921
| 2.305605
| -2.097125
| 2.268057
| -2.323827
| 6.31761
| -0.140868
| 2.64132
| 2.252428
| 787.232857
| 15.68987
| 11.285041
| 12.04097
| 10.558551
| 6.528711
| 6.906675
| 4.763662
| 5.200098
| 3.282293
| 3.51739
| 2.273177
| 2.44528
| -2.66
| 116,714.644583
| 14.284541
| 5.614351
| 2.582566
| 130.808163
| 10.423316
| 0
| 0
| 6.041841
| 5.90718
| 5.969305
| 9.786942
| 4.794537
| 0
| 0
| 41.932775
| 18.199101
| 16.149536
| 11.399071
| 14.695602
| 34.876496
| 0
| 0
| 4.992405
| 6.041841
| 5.316789
| 64.680473
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 28.736538
| 9.589074
| 0
| 11.126903
| 53.523341
| 5.022633
| 0
| 0
| 78.76
| 17.918326
| 14.695602
| 0
| 0
| 27.548608
| 0
| 0
| 30.331835
| 18.199101
| 10.309193
| 11.60094
| 0
| 6.034004
| 27.521916
| 12.30296
| 2.216824
| -1.97978
| 12.515187
| 0
| 0
| 0
| 0.0625
| 22
| 2
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 6
| 2
| 0
| 0
| 0
| 3
| 2.5827
| 83.5865
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O
|
2,808
| 9.803287
| 9.803287
| 0.36772
| -0.536019
| 0.805164
| 213.708
| 197.58
| 213.092042
| 78
| 0
| 0.092833
| -0.387028
| 0.387028
| 0.092833
| 1.357143
| 2
| 2.571429
| 35.495691
| 10.102325
| 2.099453
| -2.147882
| 2.212438
| -2.274976
| 6.309278
| 0.171491
| 2.146951
| 2.602226
| 288.37095
| 10.552042
| 8.496386
| 9.252315
| 6.609061
| 4.768384
| 5.146348
| 3.60026
| 4.00746
| 1.98367
| 2.327876
| 1.202626
| 1.464306
| -0.57
| 1,277.435832
| 11.50446
| 5.34526
| 3.293588
| 89.903476
| 10.423316
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.647515
| 6.066367
| 23.172682
| 6.103966
| 5.106527
| 11.60094
| 0
| 5.316789
| 0
| 25.993282
| 6.544756
| 34.851553
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 17.693125
| 0
| 0
| 25.514892
| 24.265468
| 5.022633
| 0
| 0
| 32.26
| 6.103966
| 5.106527
| 0
| 0
| 17.609231
| 5.563451
| 0
| 6.066367
| 32.046576
| 5.316789
| 11.60094
| 0
| 5.946643
| 0
| 13.581846
| 0.779923
| 0
| 7.727566
| -0.536019
| 4.611152
| 0
| 0.454545
| 14
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 4
| 0
| 0
| 0
| 1
| 2.3714
| 59.5505
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NCC(C1=CC=CC=C1Cl)O
|
2,809
| 12.128723
| 12.128723
| 0.002599
| 0.002599
| 0.829128
| 318.829
| 303.709
| 318.059362
| 108
| 0
| 0.248523
| -0.304749
| 0.304749
| 0.248523
| 1.333333
| 2.095238
| 2.809524
| 35.495692
| 10.034307
| 2.253699
| -2.133086
| 2.355703
| -2.264093
| 7.164098
| -0.116415
| 2.876818
| 2.215125
| 735.628249
| 14.982763
| 11.889853
| 13.462279
| 10.113392
| 6.804531
| 7.998992
| 4.88253
| 6.40493
| 3.54723
| 5.232657
| 2.359055
| 3.65806
| -1.65
| 84,946.695608
| 14.294118
| 5.620306
| 2.49393
| 132.432627
| 4.89991
| 11.545838
| 0
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 11.336786
| 36.723778
| 18.553556
| 28.074355
| 5.711685
| 4.794537
| 39.557672
| 0
| 0
| 4.992405
| 13.344559
| 18.492338
| 51.358519
| 0
| 0
| 4.89991
| 5.001082
| 0
| 22.937726
| 25.211293
| 11.215359
| 0
| 22.927787
| 35.32424
| 5.022633
| 0
| 0
| 32.67
| 0
| 4.794537
| 0
| 12.451936
| 5.022633
| 28.260492
| 4.877147
| 16.236696
| 31.31314
| 17.982509
| 11.60094
| 0
| 7.960814
| 19.589292
| 1.607843
| 2.686592
| 0.002599
| 9.753184
| 0.939979
| 2.263103
| 1.807705
| 0.25
| 21
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 0
| 5
| 2
| 0
| 0
| 0
| 3
| 3.7777
| 89.065
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
|
2,810
| 6.691467
| 6.691467
| 0.585949
| -0.585949
| 0.454545
| 344.845
| 327.709
| 344.108026
| 122
| 0
| 0.122586
| -0.318903
| 0.318903
| 0.122586
| 0.72
| 1.28
| 1.8
| 35.495692
| 9.764476
| 2.389047
| -2.373998
| 2.427252
| -2.367836
| 6.311502
| 0.514616
| 3.2063
| 2.153584
| 908.270661
| 17.114673
| 13.587346
| 14.343275
| 12.33137
| 8.177435
| 8.5554
| 5.892261
| 6.299461
| 4.538475
| 4.868063
| 3.485758
| 3.75824
| -2.84
| 1,236,605.827616
| 15.673999
| 6.577182
| 2.553043
| 151.909674
| 4.5671
| 5.538925
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 90.463712
| 17.19327
| 22.979772
| 6.32732
| 0
| 11.60094
| 0
| 9.551078
| 0
| 5.538925
| 0
| 125.363134
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 9.551078
| 5.538925
| 0
| 16.690354
| 103.650146
| 5.022633
| 0
| 0
| 17.82
| 5.538925
| 0
| 0
| 0
| 0
| 21.712988
| 0
| 6.196844
| 42.855999
| 64.148382
| 11.60094
| 2.123889
| 6.691467
| 4.314171
| 0.725839
| 2.698002
| 0
| 28.831421
| 5.642989
| 0
| 0
| 0.045455
| 25
| 0
| 2
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 3
| 4
| 0
| 0
| 0
| 4
| 5.3767
| 101.843
| 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
| 3
| 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
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
|
2,811
| 12.983277
| 12.983277
| 0.183387
| -1.306471
| 0.718826
| 434.881
| 417.745
| 434.058293
| 152
| 0
| 0.257413
| -0.547832
| 0.547832
| 0.257413
| 1.344828
| 2.034483
| 2.689655
| 35.495692
| 9.954494
| 2.618538
| -2.446446
| 2.502075
| -2.712688
| 8.013151
| -0.312192
| 3.148304
| 1.597975
| 1,036.601989
| 21.085057
| 15.763333
| 17.335759
| 13.630735
| 8.860999
| 10.118616
| 7.47229
| 9.650375
| 5.169639
| 7.070758
| 3.816498
| 5.662539
| -2.52
| 2,912,873.701884
| 19.781621
| 6.773308
| 2.995492
| 175.106462
| 24.640858
| 28.433341
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 11.761885
| 34.956704
| 26.837579
| 10.310474
| 17.033779
| 24.013234
| 41.14649
| 0
| 15.373362
| 0
| 42.975789
| 0
| 40.6118
| 0
| 11.257379
| 10.423316
| 0
| 0
| 23.362825
| 50.044815
| 9.589074
| 6.923737
| 29.96571
| 28.788563
| 5.022633
| 11.257379
| 0
| 115.57
| 39.988242
| 19.490139
| 0
| 17.017627
| 10.586085
| 0
| 16.661795
| 45.03668
| 0
| 10.473452
| 16.124035
| 4.470792
| 7.544808
| 38.346548
| 18.093399
| 0.995763
| -2.011038
| 5.016825
| 0
| 5.070681
| 0
| 0.368421
| 29
| 1
| 8
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 1
| 10
| 4
| 0
| 2
| 2
| 4
| 1.21402
| 104.0392
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
|
2,812
| 12.995623
| 12.995623
| 0.195733
| -1.056471
| 0.709265
| 435.889
| 417.745
| 435.065569
| 152
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.344828
| 2.034483
| 2.689655
| 35.495692
| 9.954494
| 2.638156
| -2.430835
| 2.504349
| -2.702126
| 8.013157
| -0.159395
| 3.148304
| 1.597975
| 1,036.601989
| 21.085057
| 15.802299
| 17.374724
| 13.630735
| 8.880482
| 10.138099
| 7.491492
| 9.669577
| 5.180294
| 7.081412
| 3.835462
| 5.686095
| -2.52
| 2,912,873.701884
| 19.781621
| 6.773308
| 2.995492
| 175.106462
| 19.846321
| 34.475181
| 0
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 34.956704
| 26.837579
| 10.310474
| 5.022633
| 24.013234
| 41.14649
| 0
| 15.373362
| 0
| 42.975789
| 0
| 40.6118
| 0
| 11.257379
| 5.316789
| 0
| 0
| 23.362825
| 55.151342
| 9.589074
| 6.923737
| 29.96571
| 28.788563
| 5.022633
| 11.257379
| 0
| 112.74
| 39.988242
| 19.490139
| 0
| 11.257379
| 16.346332
| 0
| 16.661795
| 45.03668
| 0
| 10.473452
| 16.124035
| 4.541556
| 7.590725
| 38.560282
| 16.165713
| 1.026373
| -1.695413
| 5.179595
| 0
| 5.158946
| 0
| 0.368421
| 29
| 2
| 8
| 0
| 2
| 2
| 1
| 1
| 2
| 6
| 2
| 10
| 4
| 0
| 2
| 2
| 4
| 2.54872
| 106.668
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
|
2,813
| 12.060099
| 12.060099
| 0.221065
| -1.622334
| 0.732463
| 294.503
| 282.407
| 294.057865
| 104
| 0
| 0.471579
| -0.425922
| 0.471579
| 0.425922
| 1.45
| 2.15
| 2.8
| 35.495692
| 9.920158
| 2.231589
| -2.054925
| 2.302751
| -2.348694
| 6.413311
| 0.095531
| 2.781313
| 2.37579
| 629.669925
| 14.698306
| 10.62996
| 11.385889
| 9.502908
| 5.858961
| 6.236926
| 4.132857
| 4.540057
| 2.66396
| 2.993548
| 1.749021
| 1.974258
| -1.825065
| 35,414.456418
| 14.581267
| 6.084756
| 3.010438
| 120.044379
| 19.887929
| 17.017627
| 0
| 0
| 5.90718
| 7.118392
| 4.794537
| 0
| 0
| 0
| 34.956704
| 12.990104
| 5.563451
| 11.466741
| 19.365677
| 24.626512
| 0
| 10.473452
| 0
| 6.923737
| 6.444108
| 40.6118
| 0
| 11.257379
| 5.316789
| 0
| 0
| 11.60094
| 34.674389
| 0
| 6.923737
| 16.118236
| 28.788563
| 5.022633
| 11.257379
| 0
| 95.59
| 13.025572
| 4.794537
| 0
| 12.00756
| 22.04026
| 0
| 0
| 31.189205
| 0
| 10.473452
| 26.17208
| 5.038526
| 6.078827
| 12.060099
| 24.222721
| 1.10879
| -0.183686
| 6.932922
| -0.286294
| 1.594873
| -1.622334
| 0.166667
| 20
| 3
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 8
| 4
| 0
| 0
| 0
| 2
| 1.04522
| 74.2108
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CNC(=O)C1=C(ON=C1C2=CC=CC=C2Cl)C)(O)O
|
2,814
| 12.257521
| 12.257521
| 0.075925
| -0.905023
| 0.857175
| 349.217
| 335.105
| 348.043233
| 118
| 0
| 0.238183
| -0.350259
| 0.350259
| 0.238183
| 1.130435
| 1.956522
| 2.782609
| 35.496784
| 9.916041
| 2.498577
| -2.367388
| 2.472551
| -2.443621
| 6.314421
| -0.120464
| 2.887682
| 2.039393
| 795.912877
| 16.026733
| 12.182411
| 13.694269
| 11.109027
| 7.349888
| 8.105817
| 5.631963
| 6.475599
| 4.311663
| 4.876348
| 3.38888
| 3.824796
| -1.59
| 274,260.509924
| 14.968115
| 5.49438
| 2.253068
| 143.492841
| 10.053652
| 0
| 5.724986
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 41.400981
| 24.265468
| 33.404312
| 13.151638
| 9.5314
| 34.796446
| 0
| 4.89991
| 0
| 5.724986
| 25.013183
| 63.636739
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.20188
| 30.503484
| 15.256386
| 0
| 11.126903
| 42.464569
| 10.045267
| 0
| 0
| 41.57
| 5.724986
| 4.794537
| 0
| 12.451936
| 28.884291
| 11.126903
| 0
| 12.132734
| 35.231745
| 5.316789
| 27.938743
| 6.211821
| 12.696126
| 14.263185
| 4.11177
| 1.418452
| -0.075925
| 12.951381
| 0
| 1.395412
| 0
| 0.235294
| 23
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 6
| 1
| 0
| 1
| 1
| 4
| 3.4788
| 89.8387
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
|
2,815
| 9.374506
| 9.374506
| 0.162037
| 0.162037
| 0.674532
| 179.606
| 173.558
| 179.013791
| 60
| 0
| 0.141406
| -0.505665
| 0.505665
| 0.141406
| 1.25
| 2.083333
| 2.833333
| 35.495691
| 10.184653
| 2.019903
| -1.99642
| 2.275434
| -1.782875
| 6.350817
| 0.480143
| 2.122552
| 2.946471
| 387.298091
| 8.552042
| 6.159143
| 6.915072
| 5.787694
| 3.51042
| 3.888385
| 2.466081
| 2.873281
| 1.695165
| 2.024754
| 1.122948
| 1.33844
| -1.28
| 768.36393
| 7.373473
| 2.643788
| 1.00678
| 74.430216
| 5.106527
| 11.266213
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 11.60094
| 24.265468
| 11.583068
| 5.022633
| 5.106527
| 22.503865
| 0
| 4.983979
| 0
| 0
| 0
| 35.484945
| 0
| 5.749512
| 0
| 0
| 5.749512
| 11.60094
| 10.090506
| 0
| 0
| 0
| 30.462312
| 5.022633
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 5.749512
| 10.539334
| 5.386224
| 6.066367
| 18.329578
| 6.066367
| 4.983979
| 11.60094
| 0
| 5.877901
| 4.00713
| 10.758827
| 0.546296
| 0.162037
| 6.802191
| 1.623395
| 0
| 0
| 0
| 12
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 2.5938
| 48.4178
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=CC(=C2N=C1)O)Cl
|
2,816
| 6.182651
| 6.182651
| 0.717716
| 0.717716
| 0.869705
| 326.831
| 307.679
| 326.129824
| 118
| 0
| 0.115531
| -0.355039
| 0.355039
| 0.115531
| 1.043478
| 1.826087
| 2.652174
| 35.495692
| 10.213593
| 2.194189
| -2.353311
| 2.300804
| -2.470418
| 6.305993
| 0.205565
| 2.719567
| 1.878771
| 853.565574
| 15.81119
| 13.089484
| 13.845413
| 11.20351
| 7.887311
| 8.265276
| 6.054354
| 6.49079
| 4.431248
| 4.666345
| 3.081378
| 3.253481
| -2.04
| 295,595.179218
| 14.545837
| 5.87076
| 2.799077
| 140.245003
| 15.116608
| 5.820974
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 23.733674
| 37.379507
| 36.420309
| 16.732003
| 0
| 28.796687
| 0
| 9.799819
| 4.992405
| 0
| 38.543486
| 58.063083
| 0
| 0
| 15.892669
| 11.374773
| 0
| 11.60094
| 43.026517
| 0
| 0
| 0
| 47.456974
| 5.022633
| 5.820974
| 0
| 30.87
| 0
| 0
| 0
| 0
| 0
| 58.973286
| 0
| 0
| 24.265468
| 40.363381
| 16.593345
| 0
| 6.182651
| 9.587875
| 6.442944
| 1.882968
| 1.12358
| 14.092679
| 0
| 4.130872
| 2.167541
| 0.277778
| 23
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 5
| 1
| 0
| 1
| 1
| 4
| 2.0299
| 94.4357
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl
|
2,817
| 12.15284
| 12.15284
| 0.182324
| -0.182324
| 0.637138
| 342.83
| 323.678
| 342.124739
| 124
| 0
| 0.115857
| -0.632886
| 0.632886
| 0.115857
| 1.166667
| 1.916667
| 2.708333
| 35.495692
| 10.210856
| 2.243934
| -2.458531
| 2.303067
| -2.543154
| 6.305993
| -0.864386
| 2.713
| 1.845544
| 899.475047
| 16.73384
| 13.497733
| 14.253662
| 11.51677
| 8.069886
| 8.44785
| 6.495127
| 6.931563
| 4.613822
| 4.848919
| 3.163027
| 3.33513
| -2.08
| 381,415.295406
| 15.447843
| 5.773028
| 2.861426
| 145.203247
| 20.07029
| 5.820974
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 23.733674
| 30.331835
| 10.241283
| 49.958701
| 4.646339
| 28.796687
| 0
| 4.89991
| 4.992405
| 0
| 38.543486
| 63.270336
| 0
| 0
| 15.892669
| 11.374773
| 0
| 11.60094
| 42.772946
| 0
| 5.207253
| 0
| 47.456974
| 5.022633
| 5.820974
| 0
| 50.69
| 0
| 5.207253
| 0
| 4.646339
| 31.201659
| 27.771627
| 0
| 7.047672
| 36.398202
| 16.283065
| 16.593345
| -0.182324
| 6.163776
| 7.021547
| 18.302592
| 1.751808
| 0.995432
| 13.739034
| 0
| 2.582261
| 1.736986
| 0.277778
| 24
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 6
| 1
| 0
| 1
| 1
| 4
| 2.0425
| 96.2241
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl)[O-]
|
2,818
| 6.160204
| 6.160204
| 0.714877
| 0.714877
| 0.84161
| 312.804
| 295.668
| 312.114174
| 112
| 0
| 0.11553
| -0.355058
| 0.355058
| 0.11553
| 1.045455
| 1.863636
| 2.727273
| 35.495691
| 10.219221
| 2.173582
| -2.315847
| 2.299303
| -2.46457
| 6.30599
| 0.337288
| 2.71928
| 1.93259
| 824.792849
| 14.940947
| 12.142271
| 12.8982
| 10.809663
| 7.514749
| 7.892714
| 5.501078
| 5.937514
| 4.044967
| 4.280064
| 2.939763
| 3.111866
| -2.04
| 208,829.795814
| 13.611107
| 5.629588
| 2.445671
| 133.670089
| 15.533487
| 5.820974
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 23.733674
| 30.331835
| 36.420309
| 16.732003
| 0
| 28.796687
| 0
| 10.216698
| 4.992405
| 0
| 31.495814
| 58.063083
| 0
| 0
| 21.209458
| 11.374773
| 0
| 11.60094
| 31.078935
| 0
| 0
| 0
| 47.456974
| 5.022633
| 5.820974
| 0
| 39.66
| 0
| 0
| 0
| 0
| 5.022633
| 53.950653
| 0
| 0
| 24.265468
| 33.732588
| 16.593345
| 0
| 6.160204
| 7.180459
| 9.79827
| 1.874275
| 1.11284
| 14.041692
| 0
| 3.943372
| 0
| 0.235294
| 22
| 2
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 2
| 5
| 1
| 0
| 1
| 1
| 4
| 1.6877
| 89.8084
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl
|
2,819
| 10.948504
| 10.948504
| 0
| -1.086569
| 0.286415
| 276.119
| 274.103
| 275.987143
| 84
| 0
| 1
| -0.857954
| 1
| 0.857954
| 1.105263
| 1.578947
| 2
| null | null | null | null | null | null | null | null | 2.28656
| 0.000002
| 685.954435
| 12.576986
| 10.076548
| 14.076548
| 8.024076
| 4.269738
| 4.269738
| 3.060897
| 3.060897
| 2.036974
| 2.036974
| 1.299941
| 1.299941
| -0.95
| 6,617.304298
| 18.05
| 6.999371
| 3.535529
| 150.378128
| 10.213055
| 11.632673
| 0
| 0
| 5.687386
| 59.114572
| 20.082275
| 0
| 5.261892
| 0
| 0
| 17.826344
| 6.066367
| 15.956712
| 74.250938
| 16.720788
| 5.261892
| 9.967957
| 0
| 0
| 0
| 27.810504
| 0
| 17.829198
| 69.327627
| 5.687386
| 11.759977
| 0
| 14.891268
| 0
| 21.445431
| 5.563451
| 12.132734
| 0
| 11.033401
| 0
| 138.83
| 22.370674
| 20.327373
| 0
| 75.711425
| 0
| 12.132734
| 0
| 6.069221
| 0
| 9.967957
| 5.261892
| 0
| 0
| 16.603225
| 41.246921
| -0.820141
| -2.146529
| 3.616524
| 0
| 0
| 0
| 0
| 19
| 0
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 7
| 0
| 10
| 1
| 0
| 0
| 0
| 2
| -6.43512
| 49.7994
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 0
|
C1=C(C(=CC2=C1N=C(C(=N2)[O-])[O-])[N+](=O)[O-])C#N.[Na+].[Na+]
|
2,820
| 12.722885
| 12.722885
| 0.029116
| -5.57946
| 0.032452
| 967.782
| 919.398
| 967.210172
| 348
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1
| 1.714286
| 2.460317
| 32.166501
| 9.868617
| 2.500633
| -2.295618
| 2.609252
| -2.461781
| 7.994803
| -0.136594
| 3.907357
| 0.987937
| 2,382.351456
| 46.166351
| 33.582271
| 37.082049
| 29.5559
| 18.840441
| 24.516328
| 14.581353
| 19.922315
| 9.270702
| 13.329526
| 6.093291
| 9.600503
| -3.88
| 22,667,576,233,834.61
| 50.124685
| 21.40613
| 14.304811
| 362.011188
| 61.191576
| 36.259886
| 17.692941
| 17.721539
| 0
| 23.468091
| 32.521953
| 28.64708
| 16.072516
| 0
| 32.046576
| 18.05064
| 54.322703
| 25.293938
| 80.484193
| 80.836181
| 0
| 40.45338
| 5.41499
| 57.332884
| 50.087408
| 48.680403
| 0
| 0
| 21.684033
| 5.817863
| 0
| 35.229976
| 140.78086
| 57.118314
| 5.41499
| 32.059649
| 43.116952
| 0
| 22.066803
| 0
| 391.45
| 84.554972
| 57.865458
| 0
| 48.152108
| 18.718432
| 33.688116
| 25.609359
| 0
| 30.462312
| 44.720658
| 19.518025
| 62.320852
| 1.326317
| 91.395597
| 30.521143
| 6.391033
| -0.931646
| 7.881375
| -4.338618
| 1.018941
| -16.418327
| 0.515152
| 63
| 12
| 26
| 0
| 1
| 1
| 1
| 3
| 4
| 19
| 11
| 30
| 24
| 0
| 1
| 1
| 5
| -0.0217
| 221.9705
| 0
| 2
| 2
| 1
| 0
| 5
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCC4=CNC5=CC=CC=C54)O
|
2,821
| 14.360151
| 14.360151
| 0
| -5.071953
| 0.060128
| 1,329.37
| 1,240.666
| 1,328.564326
| 499
| 1
| 0.472466
| -0.393566
| 0.472466
| 0.393566
| 0.736264
| 1.307692
| 1.89011
| null | null | null | null | null | null | null | null | 1.531777
| 0.000012
| 3,612.387301
| 66.705284
| 53.458244
| 55.393706
| 41.829677
| 30.393922
| 31.889367
| 26.806787
| 28.165536
| 20.206578
| 21.342727
| 15.020422
| 16.167535
| -6.623506
| 4,167,650,099,078,384,000,000
| 71.812121
| 26.770831
| 13.751435
| 538.614
| 64.129222
| 23.850824
| 6.227901
| 41.350258
| 0
| 7.822697
| 62.578874
| 9.549027
| 0
| 0
| 34.618686
| 107.707576
| 136.432986
| 47.177333
| 83.79643
| 83.053097
| 0
| 14.867867
| 99.70321
| 182.972839
| 13.151638
| 63.900304
| 0
| 0
| 39.718793
| 0
| 0
| 7.822697
| 131.960972
| 68.689964
| 59.17906
| 150.297477
| 72.74302
| 0
| 11.033401
| 0
| 460.35
| 137.294115
| 53.233275
| 0
| 93.952592
| 62.117468
| 11.126903
| 13.251057
| 25.338311
| 66.674915
| 10.300767
| 68.155981
| 32.247921
| 0
| 130.822392
| 24.555661
| 36.756819
| -7.521444
| 3.732849
| -4.629881
| 18.996526
| -5.071953
| 0.612903
| 91
| 16
| 27
| 0
| 6
| 6
| 1
| 1
| 2
| 19
| 10
| 29
| 26
| 0
| 1
| 1
| 8
| 3.64354
| 334.108
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 4
| 6
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 7
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[Co]
|
2,822
| 14.360151
| 14.360151
| 0.037236
| -5.071953
| 0.060126
| 1,270.437
| 1,181.733
| 1,269.631131
| 490
| 0
| 0.472466
| -0.393566
| 0.472466
| 0.393566
| 0.733333
| 1.311111
| 1.9
| 31.204702
| 9.563798
| 2.647665
| -2.452314
| 2.620587
| -2.540727
| 7.469996
| -0.12266
| 1.559203
| 1.199633
| 3,604.444767
| 66.705284
| 53.12491
| 54.019338
| 41.829677
| 30.393922
| 31.889367
| 26.806787
| 28.165536
| 20.206578
| 21.342727
| 15.020422
| 16.167535
| -7.13
| 1,577,315,426,855,603,000,000
| 68.772916
| 25.511897
| 12.913964
| 522.293966
| 64.129222
| 23.850824
| 6.227901
| 41.350258
| 0
| 7.822697
| 62.578874
| 9.549027
| 0
| 0
| 34.618686
| 107.707576
| 119.654188
| 47.177333
| 67.017632
| 83.053097
| 0
| 14.867867
| 99.70321
| 182.972839
| 13.151638
| 63.900304
| 0
| 0
| 39.718793
| 0
| 0
| 7.822697
| 131.960972
| 51.911166
| 59.17906
| 150.297477
| 72.74302
| 0
| 11.033401
| 0
| 460.35
| 137.294115
| 53.233275
| 0
| 77.173794
| 62.117468
| 11.126903
| 13.251057
| 25.338311
| 66.674915
| 10.300767
| 68.155981
| 32.247921
| 0
| 130.822392
| 24.555661
| 36.756819
| -7.521444
| 3.732849
| -4.629881
| 18.996526
| -5.071953
| 0.612903
| 90
| 16
| 27
| 0
| 6
| 6
| 1
| 1
| 2
| 19
| 10
| 28
| 26
| 0
| 1
| 1
| 8
| 3.64604
| 334.108
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 4
| 6
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 7
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O
|
2,823
| 12.419708
| 12.419708
| 0.098494
| -0.406985
| 0.797388
| 317.385
| 294.201
| 317.162708
| 124
| 0
| 0.337922
| -0.465619
| 0.465619
| 0.337922
| 1.217391
| 1.956522
| 2.652174
| 16.556214
| 9.872653
| 2.505939
| -2.404277
| 2.399127
| -2.532665
| 5.893651
| -0.158091
| 2.796376
| 1.781951
| 573.644134
| 16.396977
| 13.604786
| 13.604786
| 11.113392
| 8.260611
| 8.260611
| 6.28731
| 6.28731
| 5.040873
| 5.040873
| 3.869276
| 3.869276
| -1.88
| 214,079.345793
| 15.99463
| 6.705375
| 3.105745
| 136.109015
| 9.473726
| 12.021872
| 0
| 0
| 0
| 11.938611
| 9.694447
| 4.794537
| 0
| 0
| 18.199101
| 38.945787
| 18.504503
| 12.170333
| 19.0628
| 11.938611
| 0
| 4.89991
| 5.917906
| 44.37385
| 13.654554
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 48.680722
| 14.268263
| 5.917906
| 36.544191
| 30.331835
| 0
| 0
| 0
| 55.84
| 12.021872
| 9.589074
| 0
| 17.980451
| 24.632996
| 12.841643
| 0
| 31.189205
| 13.114039
| 4.89991
| 9.473726
| 10.961113
| 0
| 27.030442
| 0
| 0.51517
| -1.017801
| 9.389518
| 2.269155
| 2.140304
| 2.045433
| 0.555556
| 23
| 0
| 5
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 0
| 5
| 4
| 0
| 2
| 2
| 3
| 2.2578
| 84.9585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
|
2,824
| 12.296709
| 12.296709
| 0.097012
| -0.408467
| 0.797936
| 303.358
| 282.19
| 303.147058
| 118
| 0
| 0.337922
| -0.468646
| 0.468646
| 0.337922
| 1.181818
| 1.909091
| 2.590909
| 16.553656
| 9.872992
| 2.50468
| -2.402803
| 2.39817
| -2.531213
| 5.893586
| -0.155524
| 2.784088
| 1.789653
| 559.037182
| 15.68987
| 12.89768
| 12.89768
| 10.613392
| 7.673077
| 7.673077
| 6.058422
| 6.058422
| 4.955461
| 4.955461
| 3.766875
| 3.766875
| -1.88
| 134,560.524134
| 15.032579
| 6.084897
| 2.60872
| 129.744072
| 9.473726
| 12.021872
| 0
| 0
| 0
| 11.938611
| 9.694447
| 4.794537
| 0
| 0
| 18.199101
| 32.022049
| 18.504503
| 12.673249
| 19.0628
| 11.938611
| 0
| 4.89991
| 5.917906
| 37.450113
| 14.15747
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 49.183638
| 14.268263
| 5.917906
| 29.620454
| 30.331835
| 0
| 0
| 0
| 55.84
| 12.021872
| 9.589074
| 0
| 17.980451
| 18.026114
| 12.841643
| 7.109798
| 24.265468
| 13.114039
| 4.89991
| 9.473726
| 10.624945
| 0
| 26.715762
| 0
| 0.511473
| -1.062102
| 9.361771
| 2.257912
| 0
| 3.423572
| 0.529412
| 22
| 0
| 5
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 0
| 5
| 3
| 0
| 2
| 2
| 3
| 1.8677
| 80.3415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
|
2,825
| 13.490076
| 13.490076
| 0.202822
| -0.789123
| 0.165915
| 506.602
| 476.362
| 506.220557
| 192
| 0
| 0.232158
| -0.503576
| 0.503576
| 0.232158
| 0.684211
| 1.078947
| 1.447368
| 16.286402
| 9.853719
| 2.376969
| -2.175196
| 2.385422
| -2.222126
| 6.475182
| -0.116428
| 3.492807
| 1.586144
| 1,616.389496
| 27.137099
| 21.89864
| 21.89864
| 18.150775
| 12.587184
| 12.587184
| 10.241232
| 10.241232
| 6.880903
| 6.880903
| 4.825808
| 4.825808
| -4.58
| 393,740,072.93582
| 25.085624
| 9.707312
| 4.385937
| 220.256489
| 20.181012
| 0
| 11.51833
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 35.430983
| 75.928963
| 45.32644
| 11.146209
| 19.802129
| 44.518549
| 0
| 9.967957
| 0
| 40.536592
| 0
| 105.862275
| 0
| 0
| 0
| 0
| 0
| 0
| 31.747502
| 22.430718
| 0
| 49.948755
| 83.608469
| 0
| 32.952059
| 0
| 106.18
| 23.08482
| 19.802129
| 0
| 11.146209
| 34.740995
| 22.160304
| 11.146209
| 12.393687
| 64.093151
| 22.119997
| 0
| 0
| 0
| 33.191607
| 23.520585
| 6.305172
| -2.923714
| 11.648185
| 8.814522
| 8.110309
| 0
| 0.1875
| 38
| 4
| 6
| 1
| 0
| 1
| 2
| 2
| 4
| 4
| 4
| 6
| 6
| 0
| 0
| 0
| 5
| 7.0568
| 151.979
| 0
| 2
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
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| 2
| 0
| 0
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| 6
| 0
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| 2
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| 2
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| 0
| 0
| 0
| 0
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| 0
| 0
| 0
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| 0
| 0
| 0
| 0
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| 0
|
CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C
|
2,826
| 10.554213
| 10.554213
| 0.080556
| -0.538553
| 0.798144
| 299.37
| 278.202
| 299.152144
| 116
| 0
| 0.165481
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| 0.492857
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| 5.388741
| -1.52
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| 36.506407
| 20.702226
| 35.411677
| 0
| 11.499024
| 9.473726
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| 11.499024
| 0
| 48.958437
| 11.835812
| 5.917906
| 17.547725
| 24.284774
| 0
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| 0
| 41.93
| 6.103966
| 5.106527
| 0
| 11.518957
| 11.959747
| 30.885423
| 11.126903
| 7.109798
| 12.142387
| 24.089969
| 9.473726
| 11.834056
| 0
| 2.472404
| 10.554213
| 2.602963
| 2.089919
| 4.700383
| 5.535755
| 1.05325
| 3.907056
| 0.555556
| 22
| 1
| 4
| 2
| 2
| 4
| 1
| 0
| 1
| 4
| 1
| 4
| 1
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| 5
| 1.5011
| 82.4638
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| 0
|
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
|
2,827
| 13.334162
| 13.334162
| 0.03461
| -1.981479
| 0.56737
| 439.471
| 418.303
| 439.153206
| 164
| 0
| 0.287373
| -0.507967
| 0.507967
| 0.287373
| 0.818182
| 1.454545
| 2.121212
| 16.323246
| 10.021748
| 2.483839
| -2.231521
| 2.320817
| -2.433617
| 6.472535
| -0.140869
| 3.068555
| 1.54827
| 1,295.62837
| 23.001425
| 17.588647
| 17.588647
| 15.909635
| 10.481091
| 10.481091
| 8.052487
| 8.052487
| 5.609699
| 5.609699
| 3.928513
| 3.928513
| -4.23
| 40,986,069.665562
| 20.660401
| 8.034102
| 4.015409
| 189.858565
| 15.319582
| 11.499024
| 5.83562
| 5.724986
| 5.90718
| 0
| 9.694447
| 9.984809
| 0
| 0
| 42.464569
| 47.525105
| 24.60505
| 11.408724
| 20.114119
| 23.151524
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| 18.566629
| 0
| 101.753081
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 43.398962
| 17.63618
| 0
| 16.690354
| 95.047536
| 0
| 5.697039
| 0
| 105.72
| 11.632165
| 20.114119
| 0
| 17.919845
| 29.228617
| 11.126903
| 17.032644
| 42.598157
| 30.331835
| 4.992405
| 4.992405
| 0
| 0
| 23.886073
| 30.391594
| 1.48377
| -0.020952
| 22.553055
| 1.95646
| 0
| 0
| 0.115385
| 33
| 3
| 7
| 0
| 2
| 2
| 3
| 0
| 3
| 6
| 3
| 7
| 5
| 0
| 0
| 0
| 5
| 3.2655
| 124.7064
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O
|
2,828
| 13.239255
| 13.239255
| 0.169986
| -0.169986
| 0.393976
| 423.472
| 402.304
| 423.158292
| 158
| 0
| 0.277962
| -0.507967
| 0.507967
| 0.277962
| 0.78125
| 1.40625
| 2.09375
| 16.256538
| 10.085363
| 2.201484
| -2.131117
| 2.248993
| -2.174369
| 5.609086
| 0.474434
| 3.120715
| 1.633364
| 1,385.567781
| 22.078775
| 17.19422
| 17.19422
| 15.563683
| 10.310271
| 10.310271
| 7.75606
| 7.75606
| 5.458333
| 5.458333
| 3.81045
| 3.81045
| -4.32
| 31,117,268.905457
| 19.632129
| 8.074473
| 3.857263
| 183.977107
| 15.197033
| 17.192952
| 5.817863
| 0
| 5.559267
| 0
| 9.361637
| 4.983979
| 0
| 0
| 42.464569
| 53.088557
| 19.038487
| 11.387856
| 10.213055
| 0
| 0
| 14.535057
| 0
| 12.841643
| 0
| 117.928179
| 0
| 28.574266
| 5.559267
| 0
| 11.499024
| 0
| 24.748111
| 12.841643
| 0
| 22.514759
| 89.854153
| 0
| 17.075242
| 0
| 91.14
| 0
| 15.007592
| 0
| 17.058291
| 24.353434
| 28.07821
| 0
| 59.29488
| 30.331835
| 4.983979
| 4.983979
| 1.589989
| 0
| 21.377581
| 19.161349
| 4.717136
| 0.960381
| 23.640645
| 2.719585
| 0
| 0
| 0.076923
| 32
| 3
| 6
| 0
| 2
| 2
| 3
| 0
| 3
| 5
| 3
| 6
| 5
| 0
| 0
| 0
| 5
| 4.2582
| 122.6323
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 2
| 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
| 3
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
|
2,829
| 14.360151
| 14.360151
| 0
| -5.071953
| 0.047362
| 1,355.388
| 1,266.684
| 1,354.567949
| 509
| 1
| 0.472466
| -0.511774
| 0.511774
| 0.472466
| 0.752688
| 1.311828
| 1.88172
| null | null | null | null | null | null | null | null | 1.532968
| 0.000005
| 3,666.744474
| 68.705284
| 54.405457
| 56.34092
| 42.829677
| 30.617529
| 32.112974
| 26.806787
| 28.165536
| 20.206578
| 21.342727
| 15.020422
| 16.167535
| -7.133506
| 3,690,032,768,331,420,000,000,000
| 74.901188
| 28.443127
| 14.588619
| 550.377353
| 75.963251
| 23.850824
| 6.227901
| 41.350258
| 0
| 7.822697
| 62.578874
| 9.549027
| 0
| 0
| 34.618686
| 107.707576
| 136.432986
| 47.177333
| 83.79643
| 83.053097
| 5.261892
| 14.867867
| 99.70321
| 182.972839
| 13.151638
| 70.472441
| 0
| 0
| 39.718793
| 0
| 0
| 7.822697
| 131.960972
| 68.689964
| 71.013089
| 150.297477
| 72.74302
| 0
| 11.033401
| 0
| 484.14
| 137.294115
| 53.233275
| 0
| 93.952592
| 62.117468
| 11.126903
| 13.251057
| 25.338311
| 66.674915
| 10.300767
| 79.99001
| 32.247921
| 0
| 130.822392
| 30.805661
| 36.756819
| -7.521444
| 3.732849
| -4.629881
| 23.746526
| -5.071953
| 0.603175
| 93
| 16
| 28
| 0
| 6
| 6
| 1
| 1
| 2
| 20
| 10
| 30
| 26
| 0
| 1
| 1
| 8
| 3.73991
| 339.076
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 4
| 7
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 7
| 0
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| 2
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| 6
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| 1
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| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[C-]#N.[Co]
|
2,830
| 12.557214
| 12.557214
| 0.026761
| -0.151025
| 0.871746
| 371.433
| 346.233
| 371.173273
| 144
| 0
| 0.220197
| -0.492704
| 0.492704
| 0.220197
| 0.925926
| 1.62963
| 2.222222
| 16.530506
| 9.953243
| 2.279957
| -2.190432
| 2.49627
| -2.171083
| 5.822135
| 0.324435
| 2.935256
| 2.434729
| 909.903765
| 19.551677
| 16.342206
| 16.342206
| 13.086779
| 8.80815
| 8.80815
| 6.338697
| 6.338697
| 5.068988
| 5.068988
| 3.766624
| 3.766624
| -2.73
| 1,373,597.006337
| 19.043308
| 7.879885
| 3.209793
| 158.578256
| 24.26424
| 0
| 17.248535
| 11.178302
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 54.778771
| 11.605292
| 28.43919
| 18.947452
| 0
| 0
| 5.316789
| 0
| 18.883484
| 35.486862
| 45.615699
| 0
| 34.12495
| 29.693031
| 0
| 22.998047
| 0
| 35.486862
| 6.420822
| 0
| 23.589565
| 29.060005
| 0
| 11.126903
| 0
| 66.02
| 0
| 4.794537
| 0
| 11.470631
| 22.998047
| 35.095449
| 7.109798
| 33.462127
| 19.180406
| 5.316789
| 18.947452
| 22.066329
| 0
| 12.557214
| 3.325196
| 3.679338
| 2.064604
| 7.289716
| 1.641052
| 0
| 8.209884
| 0.380952
| 27
| 1
| 6
| 1
| 0
| 1
| 2
| 0
| 2
| 6
| 1
| 6
| 5
| 0
| 0
| 0
| 3
| 2.9549
| 104.4777
| 0
| 0
| 0
| 0
| 0
| 0
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| 1
| 0
| 0
| 0
| 1
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| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 4
| 0
| 0
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| 0
| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
|
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
|
2,831
| 12.642141
| 12.642141
| 0.166711
| -0.332035
| 0.832522
| 399.443
| 374.243
| 399.168188
| 154
| 0
| 0.220216
| -0.492704
| 0.492704
| 0.220216
| 0.965517
| 1.655172
| 2.241379
| 16.530542
| 9.952597
| 2.289399
| -2.192855
| 2.496969
| -2.261989
| 5.830915
| -0.119277
| 2.947695
| 2.414128
| 1,001.39492
| 21.129028
| 17.250455
| 17.250455
| 13.942621
| 9.262274
| 9.262274
| 6.750546
| 6.750546
| 5.098021
| 5.098021
| 3.862065
| 3.862065
| -3.22
| 3,026,041.548516
| 20.512615
| 8.426177
| 3.72177
| 169.10472
| 24.26424
| 0
| 17.248535
| 17.085482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 6.066367
| 47.731099
| 12.487189
| 34.481031
| 23.741989
| 5.90718
| 0
| 5.316789
| 0
| 25.807221
| 28.43919
| 45.615699
| 0
| 34.12495
| 29.693031
| 0
| 22.998047
| 0
| 34.34637
| 11.215359
| 0
| 30.513303
| 29.060005
| 0
| 11.126903
| 0
| 83.09
| 0
| 9.589074
| 0
| 23.127323
| 35.65363
| 16.690354
| 20.099902
| 27.39576
| 12.132734
| 5.316789
| 18.947452
| 21.995594
| 0
| 24.480585
| 2.964085
| 3.01027
| 1.604915
| 6.569938
| 1.268552
| 1.464264
| 6.141799
| 0.363636
| 29
| 1
| 7
| 1
| 0
| 1
| 2
| 0
| 2
| 6
| 1
| 7
| 5
| 0
| 0
| 0
| 3
| 2.8716
| 109.2347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
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| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
|
2,832
| 13.941702
| 13.941702
| 0.091122
| -2.239133
| 0.408891
| 509.64
| 466.296
| 509.298867
| 204
| 0
| 0.307007
| -0.457895
| 0.457895
| 0.307007
| 1.194444
| 1.805556
| 2.333333
| 16.623385
| 9.39452
| 2.816955
| -2.708573
| 2.671072
| -2.866005
| 5.922198
| -0.370527
| 2.750344
| 2.29212
| 932.734436
| 27.482763
| 22.920523
| 22.920523
| 16.392354
| 12.683487
| 12.683487
| 12.377467
| 12.377467
| 9.025822
| 9.025822
| 7.267958
| 7.267958
| -1.81
| 25,672,362.292007
| 28.756527
| 9.185193
| 4.119252
| 213.694153
| 29.323553
| 11.705017
| 17.488262
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 6.578936
| 26.847232
| 46.199452
| 31.222212
| 18.125839
| 38.807255
| 17.721856
| 0
| 4.89991
| 16.747887
| 102.340761
| 20.6401
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 88.589972
| 28.5942
| 16.747887
| 67.22571
| 12.654956
| 0
| 0
| 0
| 122.6
| 69.584794
| 24.596666
| 0
| 12.841643
| 19.3864
| 0
| 19.923495
| 13.847474
| 32.842728
| 6.578936
| 14.210589
| 18.350427
| 0
| 41.260133
| 23.980552
| -7.309576
| -2.428806
| 0
| -1.191097
| 14.243177
| 3.678523
| 0.814815
| 36
| 2
| 9
| 2
| 1
| 3
| 0
| 0
| 0
| 9
| 2
| 9
| 6
| 2
| 1
| 3
| 3
| 2.0225
| 131.8896
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)OC(=O)CCN(C)C
|
2,833
| 14.893528
| 14.893528
| 0.082597
| -5.032669
| 0.019909
| 1,620.87
| 1,517.046
| 1,619.57587
| 614
| 0
| 0.24542
| -0.746957
| 0.746957
| 0.24542
| 0.443396
| 0.811321
| 1.207547
| 32.245504
| 9.939465
| 2.392512
| -2.311958
| 2.154617
| -2.623935
| 7.861226
| -0.137104
| 0.914529
| 4.35195
| 3,506.670795
| 81.088271
| 59.973834
| 64.056317
| 48.973999
| 33.857166
| 41.743917
| 25.796061
| 32.816212
| 16.139005
| 18.927393
| 9.94384
| 11.915528
| -6.56
| 215,837,472,615,625,600,000,000,000
| 97.450056
| 47.387578
| 42.260267
| 616.476364
| 118.045422
| 111.009043
| 0
| 64.978977
| 0
| 0
| 52.739909
| 42.088985
| 0
| 0
| 67.22571
| 109.270726
| 12.965578
| 41.591875
| 127.805698
| 115.569611
| 0
| 85.068618
| 17.753718
| 205.066098
| 68.65248
| 0
| 0
| 0
| 85.068618
| 0
| 0
| 0
| 281.323588
| 103.330543
| 17.753718
| 132.439757
| 0
| 0
| 0
| 0
| 706.71
| 307.209175
| 127.805698
| 0
| 25.180371
| 12.841643
| 20.268296
| 13.847474
| 13.847474
| 13.847474
| 85.068618
| 0
| 172.741911
| 0
| 157.658913
| 58.995707
| 0
| -20.886557
| -18.872347
| -5.880663
| 8.428248
| -24.768545
| 0.807018
| 106
| 18
| 44
| 0
| 1
| 1
| 0
| 0
| 0
| 33
| 18
| 49
| 43
| 0
| 1
| 1
| 1
| -10.1635
| 368.4308
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 11
| 0
| 0
| 0
| 0
| 16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC
|
2,834
| 14.919789
| 14.919789
| 0.088511
| -4.773127
| 0.019911
| 1,625.91
| 1,517.046
| 1,624.612252
| 614
| 0
| 0.277584
| -0.390717
| 0.390717
| 0.277584
| 0.433962
| 0.801887
| 1.198113
| 32.245504
| 9.939465
| 2.394347
| -2.311567
| 2.154684
| -2.623932
| 7.862096
| -0.137104
| 0.914529
| 4.35195
| 3,506.670795
| 81.088271
| 60.168661
| 64.251144
| 48.973999
| 33.936703
| 41.98253
| 25.917245
| 33.179764
| 16.167126
| 19.011755
| 9.963724
| 11.975181
| -6.56
| 215,837,472,615,625,600,000,000,000
| 97.450056
| 47.387578
| 42.260267
| 616.476364
| 95.281672
| 89.80235
| 0
| 64.978977
| 50.590634
| 0
| 75.503658
| 0
| 42.088985
| 0
| 67.22571
| 109.270726
| 12.965578
| 12.207933
| 127.805698
| 115.569611
| 0
| 85.068618
| 17.753718
| 205.066098
| 68.65248
| 0
| 0
| 0
| 85.068618
| 0
| 0
| 0
| 281.323588
| 103.330543
| 17.753718
| 132.439757
| 0
| 0
| 0
| 0
| 692.56
| 294.243597
| 127.805698
| 0
| 32.228043
| 18.759549
| 20.268296
| 13.847474
| 13.847474
| 13.847474
| 85.068618
| 0
| 163.333412
| 0
| 157.930827
| 59.729361
| 0
| -19.903262
| -18.551768
| -5.497096
| 8.849642
| -23.474451
| 0.807018
| 106
| 23
| 44
| 0
| 1
| 1
| 0
| 0
| 0
| 28
| 23
| 49
| 43
| 0
| 1
| 1
| 1
| -8.4505
| 377.6878
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 11
| 0
| 0
| 0
| 0
| 16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)CC
|
2,835
| 14.289771
| 14.289771
| 0.10829
| -1.232583
| 0.234929
| 651.805
| 602.413
| 651.363199
| 256
| 0
| 0.325175
| -0.467683
| 0.467683
| 0.325175
| 0.957447
| 1.723404
| 2.446809
| 16.524068
| 9.92721
| 2.410565
| -2.393352
| 2.289664
| -2.623144
| 5.999051
| -0.147467
| 3.44193
| 1.746633
| 1,469.320138
| 34.086847
| 28.010949
| 28.010949
| 22.586156
| 16.968913
| 16.968913
| 12.714966
| 12.714966
| 9.547369
| 9.547369
| 6.494224
| 6.494224
| -4.22
| 21,311,185,819.03386
| 35.630841
| 16.556975
| 8.580386
| 275.866072
| 30.154238
| 36.495365
| 0
| 23.628719
| 0
| 5.969305
| 28.767223
| 0
| 0
| 0
| 58.232778
| 44.088381
| 42.04962
| 7.109798
| 33.504086
| 46.284194
| 0
| 25.417375
| 5.917906
| 115.691548
| 13.654554
| 36.025763
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 76.628355
| 40.048842
| 5.917906
| 96.58472
| 30.462312
| 0
| 10.902925
| 0
| 155.91
| 41.951028
| 28.767223
| 0
| 30.060267
| 74.377706
| 12.841643
| 7.109798
| 27.796587
| 32.903946
| 15.950366
| 4.736863
| 6.55028
| 0
| 81.897808
| 9.434623
| 1.111132
| -2.335913
| 3.374047
| 7.418954
| 5.919615
| 1.29612
| 0.6
| 47
| 3
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 8
| 3
| 12
| 12
| 0
| 2
| 2
| 4
| 3.3116
| 175.8891
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CC(=O)OC)CCCCCC(=O)CC
|
2,836
| 14.191353
| 14.191353
| 0.179905
| -1.071562
| 0.330591
| 607.796
| 558.404
| 607.37337
| 240
| 0
| 0.247477
| -0.347376
| 0.347376
| 0.247477
| 0.931818
| 1.704545
| 2.431818
| 16.172042
| 9.92721
| 2.409641
| -2.393353
| 2.287656
| -2.623139
| 5.997364
| -0.14746
| 3.417952
| 1.718114
| 1,352.773053
| 31.80239
| 26.694453
| 26.694453
| 21.19231
| 16.50597
| 16.50597
| 12.296948
| 12.296948
| 9.360943
| 9.360943
| 6.421405
| 6.421405
| -3.69
| 5,615,551,721.754061
| 33.207985
| 15.348457
| 7.502474
| 260.226063
| 25.417375
| 29.950608
| 0
| 23.628719
| 0
| 0
| 23.972686
| 0
| 0
| 0
| 58.232778
| 51.012118
| 48.594376
| 0
| 23.972686
| 40.314889
| 0
| 25.417375
| 5.917906
| 122.615285
| 6.544756
| 36.025763
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 63.549252
| 30.517442
| 5.917906
| 103.508457
| 30.462312
| 0
| 10.902925
| 0
| 129.61
| 35.981723
| 23.972686
| 0
| 23.51551
| 57.177894
| 36.586211
| 0
| 4.89991
| 62.72436
| 15.950366
| 0
| 2.034437
| 0
| 69.361229
| 9.79647
| 1.578768
| -1.458947
| 4.250732
| 8.078342
| 8.85897
| 0
| 0.617647
| 44
| 3
| 10
| 0
| 2
| 2
| 1
| 1
| 2
| 6
| 3
| 10
| 11
| 0
| 2
| 2
| 4
| 4.1585
| 169.5471
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CC)CCCCCC(=O)CC
|
2,837
| 14.158304
| 14.158304
| 0.043691
| -1.482853
| 0.319954
| 637.778
| 590.402
| 637.347549
| 250
| 0
| 0.247606
| -0.41708
| 0.41708
| 0.247606
| 0.956522
| 1.717391
| 2.434783
| 16.644301
| 9.927295
| 2.411293
| -2.393335
| 2.237363
| -2.625158
| 5.98087
| -0.147474
| 3.074015
| 1.762767
| 1,504.475609
| 33.37974
| 27.303843
| 27.303843
| 22.102993
| 16.527582
| 16.527582
| 12.348427
| 12.348427
| 9.302183
| 9.302183
| 6.279064
| 6.279064
| -4.22
| 11,670,885,755.837189
| 34.649319
| 15.863819
| 7.764066
| 269.100714
| 25.687864
| 37.060406
| 5.42879
| 23.628719
| 0
| 0
| 28.767223
| 0
| 4.730408
| 0
| 52.166411
| 50.154748
| 24.772624
| 17.276996
| 28.810275
| 40.314889
| 0
| 25.580683
| 5.917906
| 109.146791
| 13.654554
| 46.249091
| 0
| 0
| 26.216745
| 0
| 0
| 0
| 70.822358
| 23.972686
| 5.917906
| 96.58472
| 35.256849
| 0
| 10.902925
| 0
| 155.91
| 47.317693
| 28.767223
| 0
| 34.978828
| 63.42803
| 6.420822
| 22.936958
| 24.265468
| 20.771212
| 15.950366
| 4.837589
| 1.355271
| 0
| 88.560882
| 8.765652
| -0.035112
| -2.239485
| 2.503455
| 6.903882
| 5.928853
| 1.423269
| 0.588235
| 46
| 3
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 8
| 3
| 12
| 11
| 0
| 2
| 2
| 4
| 2.5572
| 172.6471
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C4C3=O)OC)CCCCCC(=O)CC
|
2,838
| 14.19912
| 14.19912
| 0.081309
| -1.402853
| 0.322262
| 635.806
| 586.414
| 635.368284
| 250
| 0
| 0.247603
| -0.347152
| 0.347152
| 0.247603
| 0.913043
| 1.673913
| 2.391304
| 16.172853
| 9.92705
| 2.410754
| -2.393451
| 2.238841
| -2.625109
| 5.98101
| -0.147471
| 3.074015
| 1.762767
| 1,502.06615
| 33.37974
| 27.602701
| 27.602701
| 22.102993
| 16.960094
| 16.960094
| 12.626072
| 12.626072
| 9.556753
| 9.556753
| 6.489482
| 6.489482
| -4.02
| 11,670,885,755.837189
| 34.845559
| 16.001808
| 7.847992
| 270.398073
| 25.417375
| 29.950608
| 5.42879
| 23.628719
| 0
| 0
| 28.767223
| 0
| 0
| 0
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| 3.003039
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| 0.6
| 46
| 3
| 11
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| 2
| 2
| 1
| 1
| 2
| 7
| 3
| 11
| 11
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| 2
| 2
| 4
| 3.5187
| 175.8171
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| 1
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| 5
| 5
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| 1
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| 0
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| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C4C3=O)CC)CCCCCC(=O)CC
|
2,839
| 14.138702
| 14.138702
| 0.213485
| -1.168091
| 0.276072
| 611.74
| 566.38
| 611.331899
| 240
| 0
| 0.305002
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| 15.62517
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| -4.09
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| 35.981723
| 23.972686
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| 44
| 3
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 8
| 3
| 12
| 10
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| 2
| 2
| 4
| 2.3909
| 163.0951
| 0
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| 1
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| 5
| 5
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| 2
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| 4
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| 0
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| 0
| 0
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| 0
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| 0
| 2
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)OC
|
2,840
| 14.098399
| 14.098399
| 0.019371
| -1.184122
| 0.30598
| 597.713
| 554.369
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| 234
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| 15.236404
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| 11.520812
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| -4.09
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| 0
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| 0
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| 23.972686
| 0
| 24.666729
| 55.115241
| 12.841643
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| 11.096753
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| 9.944116
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| 0
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| 18.356256
| 1.18079
| -2.888936
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| 4.210506
| 1.498472
| 0.580645
| 43
| 4
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 4
| 12
| 10
| 0
| 2
| 2
| 4
| 2.3025
| 158.7149
| 1
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| 1
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| 0
| 1
| 1
| 5
| 4
| 0
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| 2
| 3
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| 4
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| 0
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| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)O
|
2,841
| 14.146421
| 14.146421
| 0.100389
| -1.518917
| 0.32747
| 627.758
| 581.39
| 627.343212
| 246
| 0
| 0.24748
| -0.417084
| 0.417084
| 0.24748
| 1
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| -3.96
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| 33.923517
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| 76.994033
| 23.972686
| 5.917906
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| 0
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| 0
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| 12.841643
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| 0
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| 1.49594
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| 45
| 3
| 11
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 3
| 12
| 11
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| 2
| 2
| 4
| 3.145
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| 1
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| 5
| 5
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)C(C)F
|
2,842
| 14.124211
| 14.124211
| 0.12701
| -1.187604
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| 240
| 0
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| -4.13
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| 44
| 5
| 13
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| 2
| 2
| 1
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| 8
| 5
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| 4
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)NO
|
2,843
| 14.148393
| 14.148393
| 0.066906
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| 0.344293
| 627.808
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| 240
| 0
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| -3.54
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| 33.354973
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| 0
| 22.847542
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| 1.23616
| -1.117661
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| 5.809668
| 1.516889
| 0.59375
| 44
| 3
| 11
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| 2
| 2
| 1
| 1
| 2
| 8
| 3
| 12
| 10
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| 2
| 2
| 4
| 3.1075
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| 3
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCSC(=O)C
|
2,844
| 14.437156
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| 0.184975
| -1.083573
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| 262
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| 0
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| 9.943582
| 1.617422
| -1.435432
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| 8.885882
| 0
| 0.648649
| 48
| 3
| 11
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| 3
| 3
| 1
| 1
| 2
| 7
| 3
| 11
| 12
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| 3
| 3
| 5
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| 5
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| 4
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| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CN5CCCC5)CCCCCC(=O)CC
|
2,845
| 14.767472
| 14.767472
| 0.186897
| -1.256149
| 0.173808
| 715.892
| 662.468
| 715.394499
| 280
| 0
| 0.247502
| -0.496601
| 0.496601
| 0.247502
| 0.884615
| 1.615385
| 2.307692
| 16.475774
| 9.919511
| 2.415428
| -2.393939
| 2.383601
| -2.623343
| 6.02122
| -0.147456
| 3.557454
| 1.621519
| 1,747.515468
| 37.362868
| 31.011329
| 31.011329
| 25.090488
| 18.66895
| 18.66895
| 13.969942
| 13.969942
| 10.564882
| 10.564882
| 7.281778
| 7.281778
| -4.87
| 320,403,711,022.4444
| 38.363018
| 17.568026
| 8.593561
| 305.300276
| 35.30798
| 41.449632
| 0
| 23.628719
| 0
| 0
| 23.972686
| 0
| 0
| 0
| 58.232778
| 56.221115
| 47.482595
| 19.913523
| 33.446412
| 40.314889
| 0
| 25.834254
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| 109.146791
| 20.764351
| 48.028021
| 0
| 22.756403
| 25.424092
| 0
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| 0
| 78.185726
| 23.972686
| 5.917906
| 96.58472
| 42.464569
| 0
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| 0
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| 35.981723
| 23.972686
| 0
| 23.51551
| 91.617408
| 18.358344
| 0
| 25.185872
| 57.169414
| 20.934344
| 9.473726
| 11.142809
| 0
| 74.521255
| 9.759565
| 2.463148
| -0.719568
| 8.999557
| 5.799694
| 6.088648
| 3.11156
| 0.525
| 52
| 4
| 12
| 0
| 2
| 2
| 2
| 1
| 3
| 7
| 4
| 12
| 13
| 0
| 2
| 2
| 5
| 5.3494
| 198.7738
| 0
| 0
| 0
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| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
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| 1
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| 4
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| 0
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| 2
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| 2
| 0
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| 2
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| 0
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| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(NC4=CC=CC=C43)C5=CC(=CC(=C5)OC)OC)CCCCCC(=O)CC
|
2,846
| 14.06122
| 14.06122
| 0.189382
| -1.259612
| 0.335094
| 626.198
| 581.846
| 625.303097
| 238
| 0
| 0.247511
| -0.342515
| 0.342515
| 0.247511
| 1
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| 2.522727
| 35.495693
| 9.927629
| 2.409772
| -2.393809
| 2.307985
| -2.623376
| 6.360084
| -0.147466
| 3.039217
| 1.708961
| 1,383.591385
| 31.80239
| 25.86531
| 26.621239
| 21.154305
| 15.921617
| 16.299582
| 11.954014
| 12.331979
| 8.937535
| 9.359353
| 5.978899
| 6.296609
| -3.53
| 4,690,246,916.039846
| 33.364773
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| 263.599961
| 20.850276
| 29.950608
| 0
| 23.628719
| 0
| 0
| 28.956664
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| 0
| 0
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| 44.088381
| 36.532919
| 10.539334
| 23.972686
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| 0
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| 5.917906
| 109.146791
| 6.544756
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| 0
| 0
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| 0
| 0
| 11.60094
| 63.966131
| 23.972686
| 5.917906
| 96.58472
| 30.462312
| 5.022633
| 10.902925
| 0
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| 35.981723
| 23.972686
| 0
| 28.538144
| 74.377706
| 12.841643
| 6.196844
| 17.032644
| 32.903946
| 20.934344
| 11.60094
| 0
| 6.831073
| 73.455225
| 9.568714
| 0.929873
| -1.826278
| 3.400606
| 7.366962
| 6.051603
| 0
| 0.575758
| 44
| 3
| 10
| 0
| 2
| 2
| 1
| 1
| 2
| 6
| 3
| 11
| 10
| 0
| 2
| 2
| 4
| 4.3855
| 168.6881
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 5
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| 0
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| 2
| 3
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| 4
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| 2
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| 0
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| 0
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| 1
| 1
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| 0
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| 1
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| 0
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| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(C4=CC=CC=C4N=C3)Cl)CCCCCC(=O)CC
|
2,847
| 14.584128
| 14.584128
| 0.203693
| -1.153661
| 0.293145
| 674.887
| 620.455
| 674.415569
| 266
| 0
| 0.247537
| -0.370645
| 0.370645
| 0.247537
| 0.877551
| 1.632653
| 2.387755
| 16.172097
| 9.923612
| 2.414134
| -2.397161
| 2.35612
| -2.623752
| 6.007625
| -0.147464
| 3.134181
| 1.556786
| 1,506.716517
| 34.915274
| 29.470093
| 29.470093
| 23.726784
| 18.588697
| 18.588697
| 14.036347
| 14.036347
| 10.648467
| 10.648467
| 7.478436
| 7.478436
| -4.02
| 77,712,352,997.72621
| 36.265389
| 17.074251
| 8.591634
| 289.875408
| 25.750185
| 29.950608
| 0
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| 0
| 0
| 28.956664
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| 0
| 58.232778
| 63.350846
| 49.622432
| 11.204087
| 23.972686
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| 5.917906
| 128.409256
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| 0
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| 5.687386
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| 0
| 77.055644
| 23.972686
| 5.917906
| 115.847185
| 30.462312
| 0
| 10.902925
| 0
| 140.81
| 35.981723
| 23.972686
| 0
| 23.51551
| 57.053959
| 68.204754
| 0
| 11.096753
| 45.03668
| 20.850276
| 4.983979
| 0
| 0
| 77.574546
| 9.9973
| 2.223706
| -1.53485
| 4.177459
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| 7.802762
| 0
| 0.631579
| 49
| 3
| 11
| 0
| 3
| 3
| 1
| 1
| 2
| 7
| 3
| 11
| 11
| 0
| 3
| 3
| 5
| 4.7224
| 189.7421
| 0
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| 0
| 0
| 0
| 1
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| 0
| 0
| 5
| 5
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| 4
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| 2
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(C4=CC=CC=C4N=C3)N5CCCCC5)CCCCCC(=O)CC
|
2,848
| 14.019228
| 14.019228
| 0.141207
| -0.981292
| 0.161094
| 591.709
| 550.381
| 591.305684
| 230
| 0
| 0.245676
| -0.342515
| 0.342515
| 0.245676
| 0.744186
| 1.325581
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| 16.467006
| 9.959502
| 2.390811
| -2.383129
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| -2.632665
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| -0.146351
| 3.028737
| 1.607407
| 1,257.409299
| 30.605873
| 24.296747
| 24.296747
| 20.850576
| 15.078007
| 15.078007
| 11.240495
| 11.240495
| 8.055713
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| 5.725089
| 5.725089
| -4.25
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| 31.680546
| 15.830692
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| 23.972686
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| 32.228043
| 23.968546
| 0
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| 60.663671
| 15.950366
| 5.207253
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| 0
| 68.007266
| 17.371
| 3.302753
| -2.147678
| 15.113887
| 4.468537
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| 43
| 5
| 11
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| 2
| 2
| 2
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| 2
| 6
| 5
| 11
| 10
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| 2
| 2
| 4
| 1.7768
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| 2
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|
C1CCN2C(C1)C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO
|
2,849
| 13.871862
| 13.871862
| 0.13921
| -0.99122
| 0.148932
| 587.718
| 542.358
| 587.331899
| 232
| 0
| 0.245607
| -0.496768
| 0.496768
| 0.245607
| 1
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| 2.357143
| 16.468904
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| 2.402816
| -2.393541
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| -2.638552
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| -0.14742
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| 1.898333
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| 24.818244
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| 20.175473
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| 14.954617
| 11.223865
| 11.223865
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| 5.465857
| -3.67
| 1,398,448,604.906382
| 32.839638
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| 102.223054
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| 0
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| 30.393508
| 5.917906
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| 166.17
| 41.888903
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| 44.398376
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| 25.980209
| 15.950366
| 9.944116
| 5.230375
| 0
| 67.694734
| 17.344059
| 2.384788
| -1.642463
| 3.676117
| 4.847963
| 4.237958
| 1.559802
| 0.633333
| 42
| 5
| 12
| 0
| 2
| 2
| 1
| 0
| 1
| 7
| 5
| 12
| 11
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| 2
| 2
| 3
| 1.5888
| 154.3113
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|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CCCCCC(=O)NO
|
2,850
| 13.86645
| 13.86645
| 0.141207
| -0.979234
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| 577.682
| 538.37
| 577.290034
| 224
| 0
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| -0.342515
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| 1.333333
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| 14.578007
| 10.886941
| 10.886941
| 7.805713
| 7.805713
| 5.560235
| 5.560235
| -4.25
| 2,718,357,519.945636
| 30.702689
| 15.111922
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| 0
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| 73.505314
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| 0
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| 6.544756
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| 70.355181
| 36.814329
| 0
| 56.072654
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| 0
| 156.94
| 47.796082
| 23.972686
| 0
| 31.590466
| 38.648865
| 11.126903
| 4.89991
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| 60.663671
| 15.950366
| 5.207253
| 0
| 0
| 67.506597
| 17.290468
| 3.29367
| -2.167206
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| 0.384235
| 0
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| 42
| 5
| 11
| 0
| 2
| 2
| 2
| 0
| 2
| 6
| 5
| 11
| 10
| 0
| 2
| 2
| 4
| 1.3867
| 153.8333
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| 5
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| 2
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|
C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO
|
2,851
| 13.612489
| 13.612489
| 0.149026
| -1.335217
| 0.193378
| 515.611
| 478.315
| 515.274384
| 202
| 0
| 0.245676
| -0.342515
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| 0.245676
| 1.027027
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| 2.417148
| -2.343404
| 2.213395
| -2.642616
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| -0.144071
| 3.362865
| 1.797297
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| 21.418432
| 21.418432
| 17.618229
| 12.828172
| 12.828172
| 10.215169
| 10.215169
| 6.882273
| 6.882273
| 4.747083
| 4.747083
| -3.47
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| 28.106791
| 12.665823
| 7.512422
| 216.233748
| 20.850276
| 23.664448
| 0
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| 0
| 29.179939
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| 43.173479
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| 29.179939
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| 0
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| 6.544756
| 35.895287
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| 0
| 69.852266
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| 0
| 64.356677
| 30.331835
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| 0
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| 47.293167
| 23.972686
| 0
| 18.748823
| 45.069686
| 5.563451
| 4.89991
| 19.327571
| 30.331835
| 15.950366
| 5.207253
| 0
| 0
| 66.045917
| 16.973053
| 1.113881
| -2.184569
| 6.81801
| 3.47632
| 3.507388
| 0
| 0.576923
| 37
| 5
| 11
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 11
| 8
| 0
| 2
| 2
| 3
| 0.554
| 133.9783
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 2
| 0
|
CC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)NO)CC3=CC=CC=C3)C
|
2,852
| 12.437436
| 12.437436
| 0.076388
| -0.593243
| 0.69539
| 390.52
| 356.248
| 390.240624
| 156
| 0
| 0.308431
| -0.462188
| 0.462188
| 0.308431
| 1.392857
| 2.178571
| 2.892857
| 16.549846
| 9.662957
| 2.404596
| -2.420056
| 2.437968
| -2.404994
| 5.7192
| -0.161815
| 2.656665
| 1.698859
| 636.903941
| 20.258784
| 17.303457
| 17.303457
| 13.384249
| 10.848814
| 10.848814
| 8.756848
| 8.756848
| 6.685137
| 6.685137
| 4.802377
| 4.802377
| -1.62
| 1,710,815.283371
| 21.097609
| 9.251803
| 4.857264
| 167.715646
| 14.580253
| 12.207933
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 38.999272
| 49.513025
| 12.338728
| 18.442694
| 24.169328
| 11.938611
| 0
| 0
| 23.671624
| 84.028862
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 35.357037
| 19.0628
| 23.671624
| 65.716963
| 23.801165
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 42.403177
| 18.256634
| 32.104108
| 5.573105
| 0
| 13.847474
| 25.151798
| 9.473726
| 11.418518
| 0
| 24.070393
| 9.864284
| 1.274977
| 0.425724
| 0
| 10.640949
| 6.138488
| 0
| 0.73913
| 28
| 1
| 5
| 2
| 1
| 3
| 0
| 0
| 0
| 5
| 1
| 5
| 6
| 0
| 1
| 1
| 3
| 3.9495
| 106.2908
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O
|
2,853
| 6.100422
| 6.100422
| 0.735593
| 0.735593
| 0.263979
| 519.73
| 474.37
| 519.346092
| 206
| 0
| 0.125434
| -0.496465
| 0.496465
| 0.125434
| 0.5
| 0.894737
| 1.263158
| 16.471332
| 9.919012
| 2.170414
| -2.191269
| 2.342787
| -2.118758
| 5.522293
| 0.40018
| 2.936875
| 2.053457
| 1,080.176995
| 27.329852
| 24.000401
| 24.000401
| 18.557436
| 13.503419
| 13.503419
| 9.653927
| 9.653927
| 6.949134
| 6.949134
| 4.965259
| 4.965259
| -3.06
| 273,942,580.453093
| 29.495298
| 15.375565
| 7.968358
| 228.645003
| 30.160955
| 17.248535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 111.116645
| 12.841643
| 21.329393
| 14.210589
| 0
| 0
| 15.950366
| 0
| 32.104108
| 62.106678
| 87.475097
| 0
| 17.248535
| 30.160955
| 0
| 17.248535
| 0
| 62.106678
| 32.104108
| 0
| 38.94416
| 48.530937
| 0
| 0
| 0
| 63.78
| 0
| 0
| 0
| 0
| 0
| 68.986913
| 38.94416
| 21.329393
| 21.143016
| 64.481302
| 14.210589
| 17.618646
| 0
| 0
| 9.777235
| 8.564657
| 2.741903
| 17.589036
| 4.362785
| 2.790446
| 11.22196
| 0.4375
| 38
| 3
| 6
| 0
| 0
| 0
| 3
| 0
| 3
| 6
| 3
| 6
| 16
| 0
| 0
| 0
| 3
| 4.1797
| 157.4861
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNCCC1=CC(=C(C=C1)OC)CC2=CC(=CC(=C2OC)CC3=C(C=CC(=C3)CCNC)OC)CCNC
|
2,854
| 9.012813
| 9.012813
| 0.00188
| 0.00188
| 0.6349
| 346.822
| 327.67
| 346.130887
| 126
| 0
| 0.226378
| -0.394544
| 0.394544
| 0.226378
| 1.291667
| 2.125
| 2.833333
| 35.495692
| 10.286556
| 2.147104
| -2.115157
| 2.264653
| -2.107217
| 6.304046
| 0.310533
| 2.971076
| 2.065987
| 847.69996
| 17.104084
| 13.492348
| 14.248277
| 11.579719
| 7.701069
| 8.079033
| 5.599352
| 6.035788
| 3.460036
| 3.695133
| 2.331308
| 2.521595
| -2.38
| 355,450.624512
| 16.476813
| 7.022492
| 3.41664
| 144.270173
| 20.307204
| 0
| 16.981741
| 5.948339
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 17.667307
| 32.046576
| 23.296617
| 12.934202
| 5.106527
| 40.218406
| 0
| 19.519035
| 0
| 19.889315
| 23.785216
| 35.615422
| 0
| 0
| 10.633577
| 17.453588
| 0
| 11.60094
| 37.777201
| 0
| 0
| 19.889315
| 30.592788
| 5.022633
| 11.163878
| 0
| 87.89
| 0
| 0
| 0
| 12.648723
| 28.850292
| 11.334563
| 0
| 6.32732
| 28.832568
| 39.432987
| 16.707467
| 1.976479
| 6.042162
| 13.432671
| 15.892095
| 2.220275
| 1.01906
| 7.606684
| 1.752964
| 4.502054
| 0
| 0.3125
| 24
| 3
| 7
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 3
| 8
| 6
| 0
| 0
| 0
| 3
| 3.2084
| 96.0182
| 0
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N1C=NC2=C(N=C(N=C21)NCCO)NC3=CC(=CC=C3)Cl
|
2,855
| 5.706147
| 5.706147
| 0.56316
| 0.56316
| 0.648824
| 388.265
| 370.121
| 387.058239
| 124
| 0
| 0.162844
| -0.489963
| 0.489963
| 0.162844
| 1
| 1.75
| 2.458333
| 79.918731
| 10.167209
| 2.117222
| -2.13667
| 2.346862
| -2.006121
| 9.103014
| 0.288177
| 2.564018
| 2.060292
| 854.786639
| 16.940947
| 13.544554
| 15.13055
| 11.70704
| 7.778473
| 8.571472
| 5.039741
| 5.955416
| 3.387861
| 3.881112
| 2.403206
| 2.802444
| -2.34
| 333,460.834602
| 16.515419
| 7.486261
| 3.591198
| 148.713727
| 14.790515
| 12.145183
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 21.996311
| 38.112943
| 21.612697
| 18.730465
| 9.473726
| 38.338118
| 0
| 9.967957
| 0
| 13.847474
| 18.530553
| 47.198242
| 0
| 11.499024
| 14.790515
| 11.505249
| 11.499024
| 15.929944
| 23.181721
| 0
| 0
| 13.847474
| 47.198242
| 0
| 10.902925
| 0
| 56.27
| 0
| 0
| 0
| 0
| 24.712788
| 26.880894
| 0
| 6.32732
| 50.245677
| 31.21469
| 9.473726
| 12.365203
| 3.474887
| 8.724086
| 4.2101
| 1.741314
| 2.11111
| 11.726048
| 1.540405
| 5.023513
| 0
| 0.222222
| 24
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 1
| 6
| 6
| 0
| 0
| 0
| 3
| 4.9333
| 99.3007
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OCC
|
2,856
| 13.903982
| 13.903982
| 0.037359
| -1.992686
| 0.112162
| 864.083
| 790.499
| 863.503106
| 346
| 0
| 0.404457
| -0.493197
| 0.493197
| 0.404457
| 1.081967
| 1.754098
| 2.327869
| 16.708152
| 9.78271
| 2.518314
| -2.491234
| 2.425717
| -2.584022
| 5.873022
| -0.337429
| 3.193386
| 2.044054
| 1,641.354786
| 45.929628
| 38.017786
| 38.017786
| 28.615755
| 21.426414
| 21.426414
| 17.145583
| 17.145583
| 12.405108
| 12.405108
| 8.640064
| 8.640064
| -3.54
| 3,992,084,083,546.297
| 51.808087
| 23.23112
| 13.479012
| 361.435455
| 64.424345
| 0
| 29.699434
| 5.759165
| 0
| 12.062545
| 0
| 9.589074
| 0
| 0
| 83.068733
| 58.606538
| 42.431173
| 56.94736
| 68.279752
| 12.062545
| 0
| 0
| 41.241104
| 155.829527
| 14.219595
| 70.955844
| 0
| 0
| 5.733667
| 4.794537
| 0
| 0
| 112.723646
| 37.952578
| 35.507436
| 94.920658
| 70.955844
| 0
| 0
| 0
| 225.92
| 84.807226
| 35.121711
| 0
| 53.790762
| 18.414748
| 5.573105
| 20.295615
| 58.075049
| 47.618443
| 0
| 38.891708
| 41.090858
| 0
| 25.32081
| 57.969018
| 6.740736
| -6.229594
| 0
| 3.764999
| 18.025535
| 2.734305
| 0.695652
| 61
| 7
| 15
| 0
| 3
| 3
| 0
| 0
| 0
| 14
| 6
| 15
| 11
| 0
| 2
| 2
| 3
| 5.4583
| 227.6534
| 0
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(C(CC(=CC=CC(=C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O
|
2,857
| 9.129954
| 9.129954
| 0.496852
| -1.297454
| 0.288851
| 162.141
| 152.061
| 162.052823
| 64
| 0
| 0.115403
| -0.387498
| 0.387498
| 0.115403
| 0.636364
| 1
| 1.363636
| 16.624529
| 9.898174
| 2.591828
| -2.282421
| 2.366127
| -2.533009
| 5.07416
| -0.121231
| 2.756235
| 2.129778
| 154.355578
| 8.171208
| 5.661204
| 5.661204
| 5.125898
| 3.5042
| 3.5042
| 3.027684
| 3.027684
| 2.2844
| 2.2844
| 1.47847
| 1.47847
| -0.2
| 636.690335
| 7.449239
| 2.147216
| 0.895727
| 62.84278
| 25.162973
| 36.623798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.162973
| 0
| 0
| 0
| 0
| 36.623798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.049908
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 93.45
| 36.623798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.162973
| 4.823148
| 0
| 0
| 36.407315
| 0
| 0
| 0
| -5.730463
| 0
| 0
| 1
| 11
| 4
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 5
| 4
| 5
| 0
| 1
| 1
| 2
| 2
| -2.789
| 32.6882
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
C1(C(C(C2C(C1O)O2)O)O)O
|
2,858
| 2.741337
| 2.741337
| 0.519093
| 0.519093
| 0.622177
| 356.598
| 316.278
| 356.319149
| 146
| 0
| 0.012681
| -0.306131
| 0.306131
| 0.012681
| 1.038462
| 1.807692
| 2.576923
| 15.180293
| 9.46839
| 2.634345
| -2.581574
| 2.682181
| -2.519927
| 5.264189
| -0.04302
| 3.084167
| 1.449153
| 609.331901
| 18.26722
| 17.79984
| 17.79984
| 12.365663
| 11.428269
| 11.428269
| 11.231007
| 11.231007
| 10.412469
| 10.412469
| 8.884395
| 8.884395
| -0.34
| 1,254,784.284369
| 17.737831
| 5.830131
| 2.179509
| 160.933828
| 9.799819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.572862
| 113.934931
| 18.628438
| 0
| 0
| 0
| 0
| 9.799819
| 34.501605
| 77.297729
| 27.687772
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 49.571273
| 0
| 34.501605
| 65.214047
| 11.649125
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 10.829981
| 35.755306
| 57.911329
| 0
| 5.573105
| 50.86633
| 0
| 0
| 0
| 5.17157
| 0
| 3.036526
| 3.957651
| 1.595704
| 14.392421
| 6.564162
| 6.948633
| 0.916667
| 26
| 0
| 2
| 4
| 1
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 3
| 1
| 4
| 5
| 4.8096
| 109.086
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
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| 0
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| 1
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| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
|
CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C
|
2,859
| 15.097718
| 15.097718
| 0.088946
| -1.368557
| 0.092957
| 953.097
| 896.649
| 952.382263
| 362
| 0
| 0.237796
| -0.506621
| 0.506621
| 0.237796
| 0.464789
| 0.816901
| 1.211268
| 16.509927
| 9.771846
| 2.44641
| -2.330108
| 2.446903
| -2.439316
| 6.71741
| -0.1105
| 3.302281
| 1.282772
| 3,466.526656
| 51.05902
| 41.471557
| 41.471557
| 33.555275
| 24.012235
| 24.012235
| 20.576393
| 20.576393
| 14.013123
| 14.013123
| 10.231775
| 10.231775
| -7.66
| 2,098,158,450,109,125.2
| 48.366587
| 17.631711
| 8.302742
| 411.447312
| 24.423644
| 45.550712
| 11.56649
| 23.13298
| 0
| 0
| 28.767223
| 0
| 0
| 0
| 53.175434
| 155.464827
| 60.153909
| 11.146209
| 53.190867
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| 0
| 117.641717
| 0
| 138.955097
| 0
| 28.747559
| 24.647889
| 0
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| 0
| 61.715677
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| 158.960874
| 89.573637
| 0
| 40.146718
| 0
| 170.57
| 84.585155
| 29.391204
| 9.589074
| 61.215633
| 37.85362
| 23.140135
| 30.331835
| 42.522488
| 62.313635
| 18.22806
| 14.210589
| 19.290321
| 0
| 88.834002
| 23.646845
| -0.817576
| -7.750285
| 8.7744
| 20.573265
| 17.699028
| 0
| 0.3
| 71
| 2
| 11
| 2
| 3
| 5
| 4
| 0
| 4
| 11
| 2
| 11
| 9
| 0
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| 9
| 10.5811
| 273.7596
| 0
| 0
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| 0
| 0
| 0
| 0
| 2
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| 6
| 6
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| 6
| 0
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| 4
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| 9
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| 3
| 0
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| 0
| 0
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| 6
| 6
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| 0
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| 0
| 0
| 2
| 2
| 0
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| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C4C(=C5C(=O)C6=C(C7=C(C=C6)OC(C=C7)(C)CCC=C(C)C)C(=O)C5=O)C(=C8C(=C4O)C=CC9=C8C=CC(O9)(C)CCC=C(C)C)O)C3=O)C)C
|
2,860
| 12.961818
| 12.961818
| 0.04649
| -1.434638
| 0.191758
| 550.645
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| 550.277798
| 218
| 0
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| -1.4
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| 27.754334
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| 0
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| 23.799663
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| 71.634869
| 11.649125
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| 0
| 162.98
| 58.841941
| 35.121711
| 0
| 36.750727
| 44.945751
| 18.280087
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| 6.923737
| 14.210589
| 16.856221
| 0
| 24.751653
| 55.027093
| -2.856037
| -0.615629
| 0
| 0.689041
| 3.980991
| 0
| 0.862069
| 39
| 5
| 10
| 4
| 2
| 6
| 0
| 0
| 0
| 10
| 5
| 10
| 4
| 4
| 1
| 5
| 6
| 0.75
| 134.797
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| 5
| 3
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| 0
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| 2
| 2
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|
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
|
2,861
| 13.474536
| 13.474536
| 0.062483
| -1.645537
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| 402.487
| 372.247
| 402.204239
| 158
| 0
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| -0.457742
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| 1.172414
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| 2.680253
| -2.572726
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| -0.17309
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| 1.664596
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| 21.18987
| 17.45471
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| -1.82
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| 20.452682
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| 2.781689
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| 19.178149
| 0
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| 0
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| 0
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| 0
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| 6.606882
| 11.649125
| 0
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| 0
| 0
| 0
| 40.6335
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| 65.716963
| 11.649125
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| 0
| 97.74
| 29.375473
| 24.284676
| 0
| 41.15602
| 25.683286
| 18.414748
| 6.923737
| 6.07602
| 6.923737
| 6.923737
| 4.736863
| 4.863452
| 0
| 49.37497
| 11.417426
| -1.679289
| -0.811118
| 0
| 5.658657
| 4.759235
| 0
| 0.73913
| 29
| 1
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 1
| 6
| 3
| 3
| 0
| 3
| 4
| 2.5606
| 103.6898
| 0
| 1
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| 0
| 0
| 0
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| 4
| 4
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| 1
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| 5
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| 1
| 0
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| 3
| 2
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| 0
|
CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O
|
2,862
| 12.879774
| 12.879774
| 0.055497
| -1.201023
| 0.06748
| 584.75
| 536.366
| 584.334918
| 232
| 0
| 0.330835
| -0.454948
| 0.454948
| 0.330835
| 1.119048
| 1.833333
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| 16.783889
| 9.446403
| 2.709801
| -2.600996
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| -0.254224
| 3.212474
| 2.025876
| 1,118.575763
| 31.078775
| 25.804223
| 25.804223
| 19.892174
| 15.137472
| 15.137472
| 12.14124
| 12.14124
| 9.392071
| 9.392071
| 7.023764
| 7.023764
| -2.97
| 955,808,528.883846
| 33.531128
| 14.470951
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| 250.049813
| 19.317116
| 6.103966
| 0
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| 0
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| 14.325937
| 4.794537
| 0
| 0
| 76.647911
| 61.851752
| 25.496599
| 11.518957
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| 0
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| 0
| 0
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| 0
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| 0
| 47.802429
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| 85.985259
| 60.760201
| 0
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| 0
| 108.36
| 53.525883
| 19.490139
| 0
| 11.835812
| 31.256391
| 24.835569
| 26.344316
| 18.22806
| 12.15204
| 33.929083
| 18.947452
| 23.259928
| 0
| 37.23412
| 11.802606
| -0.253746
| -1.974861
| 0
| 12.87823
| 16.887057
| 0
| 0.617647
| 42
| 1
| 8
| 2
| 1
| 3
| 0
| 0
| 0
| 8
| 1
| 8
| 13
| 1
| 1
| 2
| 3
| 6.2616
| 159.5838
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
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| 5
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| 3
| 4
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| 0
| 2
| 0
|
CCCCCC=CC=CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
|
2,863
| 13.332916
| 13.332916
| 0.082787
| -1.171834
| 0.073937
| 588.782
| 536.366
| 588.366219
| 236
| 0
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| 1,032.559296
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| 26.323249
| 26.323249
| 19.892174
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| 15.794102
| 12.784223
| 12.784223
| 9.916737
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| 7.504472
| 7.504472
| -2.45
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| 34.044989
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| 19.317116
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| 0
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| 0
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| 84.103137
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| 19.490139
| 0
| 23.220108
| 31.256391
| 31.256391
| 39.530761
| 12.15204
| 0
| 33.929083
| 18.947452
| 23.8841
| 0
| 37.85644
| 11.121061
| -0.106363
| -1.670393
| 0
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| 17.053839
| 0
| 0.735294
| 42
| 1
| 8
| 2
| 1
| 3
| 0
| 0
| 0
| 8
| 1
| 8
| 15
| 1
| 1
| 2
| 3
| 6.7096
| 159.7718
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
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| 2
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| 3
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| 5
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|
CCCCCCCCCC(=O)OC1CC(C(C2C13C(OC(C3=CC(C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C
|
2,864
| 12.375016
| 12.375016
| 0.1989
| -0.568495
| 0.772957
| 354.45
| 328.242
| 354.194343
| 138
| 0
| 0.311086
| -0.468713
| 0.468713
| 0.311086
| 1.307692
| 2.153846
| 3
| 16.525239
| 9.646027
| 2.490732
| -2.504604
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| -2.528563
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| -0.159778
| 3.049337
| 1.522484
| 844.893811
| 17.836134
| 15.149717
| 15.149717
| 12.669035
| 9.764845
| 9.764845
| 8.176824
| 8.176824
| 7.021976
| 7.021976
| 5.803663
| 5.803663
| -1.85
| 1,806,939.757029
| 16.332863
| 6.100099
| 2.334348
| 152.878117
| 14.827369
| 0
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 18.199101
| 49.148917
| 29.686366
| 25.173511
| 14.637928
| 16.87223
| 0
| 9.883888
| 17.753718
| 37.829094
| 20.19931
| 35.522848
| 0
| 0
| 0
| 0
| 0
| 0
| 47.262998
| 15.952222
| 17.753718
| 36.561685
| 24.265468
| 0
| 10.902925
| 0
| 65.56
| 6.103966
| 9.901065
| 0
| 17.805117
| 18.380568
| 32.351978
| 29.270102
| 0
| 0
| 34.149357
| 4.736863
| 5.042282
| 0
| 18.622896
| 11.823777
| 3.95882
| 0.054144
| 8.830939
| 3.136652
| 2.095765
| 1.434726
| 0.571429
| 26
| 2
| 5
| 1
| 2
| 3
| 1
| 1
| 2
| 4
| 2
| 5
| 1
| 1
| 1
| 2
| 5
| 2.6471
| 98.6605
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 1
| 0
| 0
| 0
| 0
| 0
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| 0
| 1
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| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
|
2,865
| 12.384663
| 12.384663
| 0.3643
| -0.672603
| 0.346255
| 408.255
| 394.143
| 407.026939
| 128
| 0
| 0.295882
| -0.360532
| 0.360532
| 0.295882
| 0.961538
| 1.769231
| 2.653846
| 79.918731
| 10.097058
| 2.182298
| -1.986725
| 2.228142
| -2.261079
| 9.103024
| -0.115622
| 3.246372
| 1.506144
| 1,170.209028
| 18.095647
| 13.545314
| 15.131311
| 12.63103
| 7.977999
| 8.770997
| 5.817776
| 6.733451
| 4.193211
| 4.686463
| 2.913135
| 3.27422
| -3.12
| 1,532,401.186676
| 16.353929
| 6.64796
| 2.951076
| 156.780767
| 15.284746
| 0
| 0
| 0
| 11.690425
| 0
| 9.589074
| 0
| 0
| 0
| 40.195412
| 24.275121
| 50.435663
| 5.563451
| 9.589074
| 55.502239
| 0
| 15.284746
| 0
| 0
| 0
| 76.657834
| 0
| 0
| 5.316789
| 0
| 0
| 15.929944
| 21.658382
| 4.794537
| 0
| 15.92144
| 65.530931
| 0
| 27.88187
| 0
| 77.75
| 11.690425
| 9.589074
| 0
| 0
| 5.563451
| 31.842021
| 6.199955
| 12.272864
| 48.661413
| 31.21469
| 0
| 0.986119
| 3.430199
| 30.734325
| 4.308044
| 3.097364
| -1.246717
| 13.285956
| 6.654708
| 0
| 0
| 0
| 26
| 3
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 3
| 6
| 4
| 0
| 0
| 0
| 4
| 4.3815
| 105.8046
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NC=CC3=CNC4=C3C=CC(=C4)Br
|
2,866
| 12.352394
| 12.352394
| 0.369069
| -0.665885
| 0.394888
| 329.359
| 314.239
| 329.116427
| 122
| 0
| 0.295882
| -0.360564
| 0.360564
| 0.295882
| 0.84
| 1.48
| 2.28
| 16.181614
| 10.097066
| 2.181959
| -1.985058
| 2.191852
| -2.261078
| 6.447036
| -0.115622
| 3.252975
| 1.508685
| 1,118.098906
| 17.225404
| 13.2447
| 13.2447
| 12.237183
| 7.878333
| 7.878333
| 5.673454
| 5.673454
| 4.138661
| 4.138661
| 2.886227
| 2.886227
| -3.6
| 1,094,388.486799
| 14.958721
| 6.126707
| 2.718972
| 142.913219
| 15.284746
| 0
| 0
| 0
| 11.690425
| 0
| 9.589074
| 0
| 0
| 0
| 36.398202
| 18.208754
| 45.962943
| 5.563451
| 9.589074
| 39.572295
| 0
| 15.284746
| 0
| 0
| 0
| 78.251482
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 21.658382
| 4.794537
| 0
| 15.92144
| 67.124579
| 0
| 27.88187
| 0
| 77.75
| 11.690425
| 9.589074
| 0
| 0
| 5.563451
| 27.369301
| 6.199955
| 12.272864
| 54.72778
| 15.284746
| 0
| 0
| 0
| 30.652069
| 4.332518
| 3.153118
| -1.234379
| 15.254713
| 6.675294
| 0
| 0
| 0
| 25
| 3
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 3
| 5
| 4
| 0
| 0
| 0
| 4
| 3.619
| 98.1046
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)C=CNC(=O)C(=O)C3=CNC4=CC=CC=C43
|
2,867
| 12.420519
| 12.420519
| 0.025325
| -0.753227
| 0.293529
| 424.254
| 410.142
| 423.021853
| 134
| 0
| 0.295882
| -0.505752
| 0.505752
| 0.295882
| 1.074074
| 1.925926
| 2.777778
| 79.918731
| 10.09074
| 2.19473
| -1.99418
| 2.262267
| -2.261106
| 9.103025
| -0.115622
| 3.259205
| 1.52743
| 1,219.899044
| 18.965891
| 13.915177
| 15.501174
| 13.041714
| 8.118272
| 8.911271
| 5.971891
| 6.887567
| 4.297445
| 4.790697
| 2.973526
| 3.334611
| -3.32
| 2,233,226.965161
| 17.111818
| 6.770462
| 3.128568
| 161.575
| 20.391273
| 5.749512
| 0
| 0
| 11.690425
| 0
| 9.589074
| 0
| 0
| 0
| 28.062678
| 30.341488
| 44.918962
| 11.080152
| 14.695602
| 55.502239
| 0
| 15.284746
| 0
| 0
| 0
| 70.591467
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 15.929944
| 26.764909
| 4.794537
| 0
| 15.92144
| 59.464564
| 0
| 27.88187
| 0
| 97.98
| 11.690425
| 14.695602
| 0
| 11.312963
| 10.902925
| 20.939096
| 18.463166
| 18.208754
| 24.395945
| 31.21469
| 0
| 0.950048
| 3.435412
| 30.596353
| 13.788416
| 2.491949
| -1.410151
| 10.657094
| 6.407545
| 0
| 0
| 0
| 27
| 4
| 6
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 4
| 7
| 4
| 0
| 0
| 0
| 4
| 4.0871
| 107.4694
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)O)NC=C2C(=O)C(=O)NC=CC3=CNC4=C3C=C(C=C4)Br
|
2,868
| 13.689427
| 13.689427
| 0.086328
| -1.509441
| 0.037098
| 1,092.165
| 1,026.645
| 1,091.437546
| 420
| 0
| 0.359782
| -0.487133
| 0.487133
| 0.359782
| 0.759494
| 1.379747
| 2
| 16.719574
| 9.703954
| 2.542782
| -2.474894
| 2.434021
| -2.645917
| 5.98884
| -0.304707
| 4.267515
| 0.817146
| 3,403.300591
| 56.989741
| 45.609127
| 45.609127
| 37.367489
| 25.727518
| 25.727518
| 21.621897
| 21.621897
| 15.006416
| 15.006416
| 10.823718
| 10.823718
| -7.76
| 125,479,446,710,503,650
| 55.976273
| 21.816031
| 11.154551
| 453.270199
| 78.110622
| 76.058432
| 18.311899
| 12.197206
| 5.90718
| 23.533502
| 9.589074
| 19.178149
| 0
| 0
| 19.913841
| 125.523264
| 54.738243
| 12.021872
| 76.497795
| 46.378906
| 0
| 20.268724
| 5.41499
| 142.236783
| 19.536384
| 127.501168
| 0
| 17.248535
| 30.469752
| 5.687386
| 17.248535
| 0
| 129.767544
| 46.115032
| 40.033676
| 104.786279
| 70.005835
| 0
| 10.969244
| 0
| 301.29
| 101.423535
| 38.980278
| 0
| 52.692857
| 45.373815
| 11.387856
| 26.482806
| 96.997097
| 13.847474
| 25.585513
| 42.312055
| 53.258546
| 0
| 88.951171
| 28.868295
| 1.82278
| -2.492571
| 13.60364
| -7.130785
| 15.873141
| 2.912449
| 0.438596
| 79
| 7
| 22
| 1
| 2
| 3
| 2
| 4
| 6
| 17
| 7
| 22
| 15
| 1
| 1
| 2
| 9
| 5.6547
| 282.3246
| 0
| 2
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 3
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(N1)C(=O)OC2C(C(CC(C2OC)(C)C)OC3=C(C4=C(CC(C(=O)O4)NC(=O)C5=C(C(=CN5)CC(=O)NC6=CC7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)C)C=C3)C)O
|
2,869
| 11.652882
| 11.652882
| 0.078627
| -2.865017
| 0.559336
| 362.771
| 346.643
| 362.014459
| 120
| 0
| 0.380047
| -0.423983
| 0.423983
| 0.380047
| 1.272727
| 1.909091
| 2.5
| 35.495693
| 10.128486
| 2.214612
| -2.206597
| 2.495495
| -2.033592
| 8.072977
| 0.217636
| 2.447682
| 2.432021
| 778.632238
| 16.328063
| 12.420932
| 14.887785
| 10.397996
| 6.715373
| 9.649376
| 4.360517
| 7.673522
| 2.859829
| 5.736946
| 1.90499
| 4.120183
| -0.91
| 66,212.243147
| 17.443958
| 7.109718
| 3.700077
| 137.927947
| 8.940898
| 16.355165
| 0
| 0
| 0
| 12.344194
| 9.047494
| 4.794537
| 0
| 0
| 11.60094
| 38.467397
| 23.259447
| 13.213764
| 17.988392
| 41.095648
| 0
| 0
| 0
| 20.771212
| 13.213764
| 39.20531
| 0
| 5.749512
| 10.149333
| 0
| 5.749512
| 18.319547
| 13.213764
| 20.85435
| 6.923737
| 19.410926
| 27.410789
| 5.022633
| 10.969244
| 0
| 57.9
| 12.344194
| 4.794537
| 0
| 5.022633
| 30.109747
| 5.386224
| 0
| 25.122838
| 13.847474
| 0
| 41.396188
| 21.705829
| 11.204931
| 11.652882
| 0.812952
| 0.449378
| 0.419079
| 5.05187
| 0
| 3.286411
| 0
| 0.357143
| 22
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 0
| 8
| 6
| 0
| 0
| 0
| 2
| 4.43112
| 90.396
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
|
2,870
| 14.021769
| 14.021769
| 0.306515
| -1.651457
| 0.356652
| 567.038
| 535.79
| 566.181979
| 210
| 0
| 0.326311
| -0.481161
| 0.481161
| 0.326311
| 1.025
| 1.725
| 2.4
| 35.495692
| 9.92594
| 2.395773
| -2.311245
| 2.423086
| -2.472938
| 6.303965
| -0.147687
| 2.969242
| 1.812836
| 1,460.682856
| 29.189505
| 22.387721
| 23.14365
| 18.835226
| 12.817472
| 13.195436
| 11.021645
| 11.458081
| 6.525795
| 6.760892
| 4.858618
| 5.03916
| -3.95
| 425,254,931.849281
| 29.04285
| 11.6542
| 6.603264
| 236.234584
| 25.166616
| 18.249774
| 0
| 5.90718
| 5.90718
| 11.938611
| 14.383612
| 4.794537
| 0
| 0
| 74.836721
| 39.949992
| 22.818227
| 12.841643
| 34.128066
| 51.813745
| 0
| 5.316789
| 5.41499
| 51.862628
| 11.444666
| 76.813207
| 0
| 0
| 10.216698
| 5.687386
| 0
| 11.60094
| 52.656588
| 23.915012
| 5.41499
| 50.843724
| 60.663671
| 5.022633
| 10.772448
| 0
| 133.24
| 54.844387
| 24.284676
| 0
| 5.41499
| 22.818227
| 16.3359
| 0
| 23.099011
| 63.235781
| 5.316789
| 21.44433
| 6.463462
| 6.440625
| 51.250852
| 22.95815
| 1.693507
| -4.159303
| 17.030813
| -3.399939
| 6.24961
| 0
| 0.333333
| 40
| 3
| 9
| 0
| 1
| 1
| 3
| 0
| 3
| 5
| 3
| 10
| 8
| 0
| 0
| 0
| 4
| 4.7947
| 150.3603
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)C3=CC=CC4=CC=CC=C43
|
2,871
| 12.97225
| 12.97225
| 0.15299
| -0.917193
| 0.564614
| 425.872
| 405.712
| 425.114234
| 154
| 0
| 0.309613
| -0.480928
| 0.480928
| 0.309613
| 1.133333
| 1.866667
| 2.566667
| 35.495692
| 9.969291
| 2.384132
| -2.384742
| 2.211078
| -2.588263
| 6.308901
| -0.15314
| 3.096999
| 1.52596
| 1,106.027954
| 21.250348
| 15.96931
| 16.725239
| 14.401887
| 9.551415
| 9.92938
| 7.408737
| 7.845173
| 5.255949
| 5.491046
| 3.546795
| 3.727338
| -3.32
| 5,794,286.13171
| 19.973219
| 8.198229
| 4.159662
| 177.18479
| 20.307204
| 11.735769
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.383612
| 0
| 0
| 0
| 41.932775
| 29.82892
| 35.435893
| 5.917906
| 19.490139
| 40.28753
| 0
| 15.200677
| 5.917906
| 12.462662
| 13.089513
| 70.877316
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 51.905434
| 16.009896
| 5.917906
| 16.051917
| 54.597304
| 5.022633
| 10.902925
| 0
| 102.5
| 23.836232
| 14.383612
| 0
| 18.996693
| 17.137383
| 16.466376
| 4.89991
| 24.265468
| 30.331835
| 10.300767
| 16.707467
| 0
| 6.008516
| 41.405687
| 13.23954
| 1.988487
| -2.170664
| 15.522347
| 0.311218
| 0.305979
| 0
| 0.227273
| 30
| 3
| 7
| 0
| 1
| 1
| 2
| 1
| 3
| 3
| 3
| 8
| 6
| 0
| 1
| 1
| 4
| 2.7054
| 112.4147
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(CN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O
|
2,872
| 13.289236
| 13.289236
| 0.218768
| -0.816478
| 0.565343
| 443.906
| 420.722
| 443.141197
| 162
| 0
| 0.26789
| -0.392991
| 0.392991
| 0.26789
| 1.16129
| 1.870968
| 2.580645
| 35.495692
| 10.017564
| 2.293204
| -2.323954
| 2.204429
| -2.518026
| 6.308884
| -0.134784
| 3.17981
| 1.548897
| 1,091.144694
| 21.957455
| 16.775889
| 17.531818
| 14.88505
| 10.192874
| 10.570838
| 7.827683
| 8.264118
| 5.560075
| 5.795172
| 3.824721
| 4.005264
| -2.9
| 12,591,182.947709
| 21.336546
| 9.076057
| 5.057833
| 183.553746
| 20.307204
| 17.55299
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 4.390415
| 0
| 0
| 23.733674
| 54.803297
| 35.435893
| 6.103966
| 19.086017
| 34.318224
| 0
| 15.200677
| 0
| 31.408272
| 13.089513
| 70.62817
| 0
| 0
| 5.316789
| 4.390415
| 0
| 11.60094
| 52.040095
| 11.215359
| 5.817221
| 28.89356
| 48.530937
| 5.022633
| 10.902925
| 0
| 85.43
| 18.052987
| 19.086017
| 0
| 18.145222
| 36.647717
| 16.466376
| 12.132734
| 41.298112
| 0
| 10.300767
| 11.60094
| 13.289236
| 6.021937
| 30.839076
| 13.924483
| 1.823834
| -0.994467
| 12.010931
| 0.833629
| 0.862451
| 0
| 0.304348
| 31
| 3
| 6
| 0
| 1
| 1
| 2
| 1
| 3
| 3
| 3
| 8
| 5
| 0
| 1
| 1
| 4
| 3.2848
| 116.4877
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1O)C(=O)C(CC2=CC=C(C=C2)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl
|
2,873
| 13.014974
| 13.014974
| 0.220366
| -4.172536
| 0.688643
| 251.273
| 232.121
| 251.1333
| 100
| 0
| 0.377012
| -0.476733
| 0.476733
| 0.377012
| 1.352941
| 1.882353
| 2.352941
| 19.285747
| 9.830179
| 2.492498
| -2.287162
| 2.297035
| -2.517513
| 5.757444
| -0.184179
| 2.285723
| 2.505627
| 267.442158
| 13.052042
| 9.610646
| 9.610646
| 7.853078
| 5.902229
| 5.902229
| 4.776549
| 4.776549
| 3.392399
| 3.392399
| 2.332014
| 2.332014
| -0.75
| 4,635.446073
| 14.311538
| 5.728668
| 3.605526
| 98.803792
| 15.946722
| 6.103966
| 0
| 0
| 0
| 11.891834
| 0
| 4.794537
| 8.78083
| 0
| 32.104108
| 12.338728
| 6.041841
| 0
| 23.788422
| 5.969305
| 0
| 0
| 11.651574
| 56.593266
| 0
| 0
| 0
| 0
| 5.733667
| 8.78083
| 0
| 0
| 34.250696
| 4.794537
| 5.917906
| 38.52493
| 0
| 0
| 0
| 0
| 83.55
| 24.037642
| 18.681895
| 0
| 12.338728
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 10.840195
| 26.029949
| 0
| 10.293602
| 17.591562
| 5.478636
| -6.281713
| -1.190556
| 2.995187
| 0
| 0
| 0.909091
| 17
| 4
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 6
| 5
| 1
| 0
| 1
| 1
| 1.3649
| 57.757
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
C1CCC(CC1)CC(C(C(C(=O)O)(F)F)O)N
|
2,874
| 12.16601
| 12.16601
| 0.009361
| -0.114676
| 0.889282
| 248.303
| 236.207
| 248.050715
| 88
| 0
| 0.199992
| -0.395505
| 0.395505
| 0.199992
| 1.117647
| 1.705882
| 2.294118
| 32.166557
| 9.900293
| 2.288822
| -2.174923
| 2.31749
| -2.192948
| 8.036491
| 0.098135
| 2.361435
| 2.465487
| 517.150789
| 12.413849
| 9.395573
| 10.21207
| 8.163902
| 5.294626
| 6.280224
| 3.730025
| 4.835196
| 2.641418
| 3.808373
| 1.798352
| 2.644019
| -1.39
| 8,220.155257
| 12.077139
| 4.854835
| 2.056569
| 103.530952
| 5.106527
| 0
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 11.761885
| 24.265468
| 6.923737
| 22.452861
| 11.512018
| 14.695602
| 23.328375
| 0
| 0
| 0
| 6.923737
| 12.359736
| 45.870612
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 29.032753
| 0
| 0
| 27.639715
| 34.743709
| 0
| 0
| 0
| 54.37
| 0
| 9.589074
| 0
| 18.173372
| 27.357998
| 0
| 11.761885
| 31.189205
| 0
| 0
| 5.106527
| 0
| 1.240163
| 24.676611
| 8.790935
| 1.415776
| 0.213159
| 6.84347
| 0
| 1.653219
| 0
| 0.230769
| 17
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 2.0651
| 67.3468
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
CC1=C(C(=O)C2=CC=CC=C2C1=O)SCCO
|
2,875
| 11.558911
| 11.558911
| 0.205946
| 0.205946
| 0.863864
| 258.321
| 240.177
| 258.136828
| 100
| 0
| 0.22262
| -0.496743
| 0.496743
| 0.22262
| 1.473684
| 2.315789
| 3.052632
| 16.465299
| 10.107809
| 2.285091
| -2.040224
| 2.284458
| -2.26358
| 5.846076
| -0.121742
| 3.210387
| 1.674145
| 599.211423
| 13.242276
| 11.031675
| 11.031675
| 9.275188
| 6.694159
| 6.694159
| 5.040729
| 5.040729
| 3.6163
| 3.6163
| 2.301556
| 2.301556
| -1.97
| 51,250.624615
| 12.083816
| 4.956321
| 2.571394
| 111.695921
| 15.03763
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 43.025018
| 29.562431
| 7.109798
| 9.5314
| 16.810105
| 0
| 10.300767
| 5.917906
| 19.262465
| 13.654554
| 29.959396
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 24.545712
| 11.215359
| 5.917906
| 18.405095
| 24.395945
| 0
| 10.902925
| 0
| 54.12
| 0
| 4.794537
| 0
| 11.825086
| 6.544756
| 30.528677
| 10.949676
| 7.109798
| 24.395945
| 10.300767
| 4.736863
| 5.245466
| 0
| 14.803359
| 4.158785
| 2.314182
| 1.34338
| 5.987903
| 4.949653
| 0.693945
| 1.669994
| 0.4
| 19
| 2
| 4
| 1
| 0
| 1
| 1
| 1
| 2
| 2
| 2
| 4
| 5
| 1
| 0
| 1
| 3
| 2.2452
| 74.2884
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3CC3
|
2,876
| 11.306434
| 11.306434
| 0.1149
| -4.310274
| 0.577831
| 271.209
| 257.097
| 271.060959
| 98
| 0
| 0.355713
| -0.47961
| 0.47961
| 0.355713
| 1.277778
| 1.777778
| 2.111111
| 31.190941
| 9.860214
| 2.491236
| -2.248311
| 2.442041
| -2.466448
| 7.598022
| -0.144248
| 3.104515
| 2.390569
| 518.740039
| 13.552042
| 9.483666
| 10.378093
| 8.258891
| 5.449126
| 7.061488
| 4.539346
| 6.143802
| 3.256509
| 4.22735
| 2.003878
| 2.541332
| -1.2
| 15,125.195338
| 13.236814
| 4.172492
| 2.199145
| 103.597337
| 20.627018
| 5.538925
| 0
| 0
| 0
| 13.565068
| 4.565048
| 4.794537
| 0
| 0
| 12.132734
| 36.455735
| 0
| 5.30454
| 24.252936
| 18.869608
| 0
| 0
| 11.651574
| 18.380568
| 0
| 29.82892
| 0
| 0
| 11.038207
| 0
| 0
| 7.595762
| 20.862656
| 14.898511
| 5.917906
| 18.405095
| 24.265468
| 0
| 0
| 0
| 120.85
| 19.103993
| 14.466113
| 0
| 11.222446
| 5.563451
| 12.841643
| 24.265468
| 0
| 0
| 0
| 15.520491
| 11.020819
| 0
| 29.260296
| 9.103258
| 4.838189
| -1.231632
| 5.202191
| 1.506041
| 0
| -4.310274
| 0.363636
| 18
| 5
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 4
| 7
| 4
| 1
| 0
| 1
| 2
| 0.1382
| 64.3453
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC1C(C2=CC=C(C=C2)P(=O)(O)O)(C(=O)O)N
|
2,877
| 8.756667
| 8.756667
| 0.329259
| 0.329259
| 0.535935
| 108.14
| 100.076
| 108.057515
| 42
| 0
| 0.115094
| -0.507967
| 0.507967
| 0.115094
| 1.125
| 1.625
| 2
| 16.254629
| 10.227243
| 1.815537
| -1.887893
| 2.068039
| -1.659405
| 5.239731
| 0.474948
| 1.769973
| 3.032456
| 143.246629
| 5.983128
| 4.756615
| 4.756615
| 3.787694
| 2.544974
| 2.544974
| 1.835549
| 1.835549
| 1.033971
| 1.033971
| 0.544763
| 0.544763
| -0.98
| 70.798924
| 5.16245
| 1.864622
| 0.997109
| 48.590579
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.696186
| 19.056471
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 5.106527
| 0
| 6.923737
| 5.563451
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 0
| 5.749512
| 0
| 5.563451
| 12.132734
| 19.056471
| 0
| 5.106527
| 0
| 0
| 0
| 8.756667
| 1.169259
| 0.329259
| 7.092593
| 0
| 1.985556
| 0
| 0.142857
| 8
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1.70062
| 32.8438
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)O
|
2,878
| 5.99592
| 5.99592
| 0.453157
| 0.453157
| 0.686477
| 310.784
| 295.664
| 310.087291
| 110
| 0
| 0.12862
| -0.488203
| 0.488203
| 0.12862
| 1.181818
| 2.045455
| 2.818182
| 35.495691
| 10.127618
| 2.082385
| -2.1362
| 2.264712
| -2.008019
| 6.301463
| 0.304972
| 3.069737
| 1.810142
| 781.295958
| 15.363597
| 11.945706
| 12.701635
| 10.737183
| 6.877341
| 7.255306
| 4.831403
| 5.267839
| 3.297406
| 3.532503
| 2.176615
| 2.3895
| -2.52
| 186,379.056897
| 14.418641
| 6.497254
| 3.206164
| 134.006406
| 9.303963
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 42.445344
| 29.82892
| 22.979772
| 12.024359
| 4.736863
| 17.297979
| 0
| 9.551078
| 0
| 6.606882
| 0
| 89.980416
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 9.551078
| 6.606882
| 0
| 11.126903
| 73.830879
| 5.022633
| 5.697039
| 0
| 27.05
| 0
| 0
| 0
| 0
| 11.629515
| 22.573454
| 0
| 12.524164
| 59.29488
| 11.562914
| 16.337803
| 7.806842
| 5.99592
| 4.048351
| 0.70575
| 2.775248
| 0.778866
| 15.462886
| 5.298396
| 4.572183
| 0
| 0.055556
| 22
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 4
| 5
| 0
| 0
| 0
| 3
| 4.6345
| 88.885
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3
|
2,879
| 12.305225
| 12.305225
| 0.017588
| -1.642393
| 0.351769
| 466.354
| 452.242
| 466.054708
| 174
| 0
| 0.196628
| -0.541525
| 0.541525
| 0.196628
| 0.794118
| 1.205882
| 1.588235
| 16.513787
| 10.165386
| 2.152209
| -2.152167
| 2.24826
| -2.26005
| 5.89149
| -0.257647
| 2.802113
| 1.49028
| 1,414.760454
| 24.405048
| 17.140062
| 17.140062
| 16.240091
| 9.74427
| 9.74427
| 7.059119
| 7.059119
| 4.697814
| 4.697814
| 3.217924
| 3.217924
| -4.64
| 36,648,650.162773
| 22.550256
| 9.077491
| 4.450234
| 188.542051
| 43.216684
| 64.693853
| 22.378076
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 12.132734
| 24.265468
| 12.132734
| 0
| 43.216684
| 33.877099
| 0
| 0
| 0
| 6.103966
| 13.213764
| 80.498087
| 0
| 11.499024
| 30.544361
| 0
| 11.499024
| 0
| 36.362868
| 0
| 0
| 21.109569
| 66.954313
| 0
| 21.938489
| 0
| 179.37
| 40.420653
| 34.497731
| 0
| 46.651276
| 0
| 12.132734
| 36.398202
| 0
| 0
| 0
| 18.308028
| 21.244412
| 0
| 46.527906
| 32.145561
| -1.400831
| -4.441821
| 10.120277
| -1.213352
| -0.648818
| 0
| 0.130435
| 34
| 1
| 11
| 0
| 0
| 0
| 2
| 2
| 4
| 11
| 1
| 11
| 8
| 0
| 0
| 0
| 4
| -0.5549
| 110.6258
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-]
|
2,880
| 12.336909
| 12.336909
| 0.01051
| -1.389306
| 0.345413
| 468.37
| 452.242
| 468.069261
| 174
| 0
| 0.371458
| -0.489831
| 0.489831
| 0.371458
| 0.764706
| 1.176471
| 1.558824
| 16.513787
| 10.165386
| 2.171407
| -2.149104
| 2.249736
| -2.253497
| 5.900408
| 0.063578
| 2.802113
| 1.49028
| 1,414.760454
| 24.405048
| 17.217993
| 17.217993
| 16.240091
| 9.783235
| 9.783235
| 7.094509
| 7.094509
| 4.717016
| 4.717016
| 3.227525
| 3.227525
| -4.64
| 36,648,650.162773
| 22.550256
| 9.077491
| 4.450234
| 188.542051
| 33.62761
| 52.755243
| 10.857581
| 11.520495
| 0
| 11.938611
| 9.589074
| 9.589074
| 0
| 0
| 12.132734
| 24.265468
| 12.132734
| 0
| 43.216684
| 33.877099
| 0
| 0
| 0
| 6.103966
| 13.213764
| 80.498087
| 0
| 11.499024
| 20.331307
| 0
| 11.499024
| 0
| 46.575923
| 0
| 0
| 21.109569
| 66.954313
| 0
| 21.938489
| 0
| 173.71
| 40.420653
| 24.284676
| 0
| 46.651276
| 0
| 12.132734
| 36.398202
| 0
| 0
| 0
| 28.521083
| 21.422363
| 0
| 46.819036
| 28.362175
| -1.223053
| -3.653855
| 10.407617
| -1.193352
| -0.607597
| 0
| 0.130435
| 34
| 3
| 11
| 0
| 0
| 0
| 2
| 2
| 4
| 9
| 3
| 11
| 8
| 0
| 0
| 0
| 4
| 2.1145
| 115.8834
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O
|
2,881
| 11.766069
| 11.766069
| 0.036389
| 0.036389
| 0.691577
| 203.285
| 186.149
| 203.131014
| 80
| 0
| 0.250134
| -0.308909
| 0.308909
| 0.250134
| 1.4
| 2.066667
| 2.6
| 16.152284
| 10.152065
| 2.113387
| -2.207546
| 2.18789
| -2.289056
| 6.012804
| -0.113692
| 2.221409
| 3.023815
| 368.553632
| 11.259149
| 9.52667
| 9.52667
| 7.201907
| 5.201381
| 5.201381
| 3.368983
| 3.368983
| 2.297751
| 2.297751
| 1.543717
| 1.543717
| -1.57
| 2,328.036388
| 11.50446
| 5.34526
| 2.687703
| 91.217751
| 4.89991
| 0
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 24.275121
| 38.47705
| 12.232143
| 0
| 4.794537
| 11.594566
| 0
| 0
| 0
| 20.771212
| 11.444666
| 41.98096
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 12.451936
| 4.794537
| 6.923737
| 19.410926
| 36.417508
| 0
| 0
| 0
| 20.31
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 11.250838
| 0
| 17.05195
| 45.03668
| 0
| 0
| 0
| 0
| 13.539217
| 0
| 2.111392
| 0.036389
| 7.918561
| 3.360324
| 6.534118
| 0
| 0.307692
| 15
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 2
| 3
| 0
| 0
| 0
| 1
| 2.92402
| 64.02
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(C1=CC=CC=C1C)C(=O)C=CC
|
2,882
| 14.783685
| 14.783685
| 0.065832
| -1.760564
| 0.058536
| 1,062.286
| 994.75
| 1,061.446294
| 400
| 0
| 0.245461
| -0.507967
| 0.507967
| 0.245461
| 0.77027
| 1.378378
| 2.013514
| 33.114725
| 9.992999
| 2.425712
| -2.355161
| 2.387468
| -2.648147
| 8.767759
| -0.137113
| 3.763143
| 1.619623
| 2,601.169576
| 54.276717
| 41.462328
| 43.095322
| 35.073535
| 23.991543
| 26.310475
| 18.675005
| 21.670013
| 12.2409
| 15.543905
| 8.051078
| 10.868121
| -6.7
| 4,553,019,654,368,721
| 58.19197
| 27.013983
| 16.401434
| 435.568616
| 74.722083
| 48.042398
| 0
| 47.257438
| 0
| 0
| 38.356297
| 0
| 0
| 0
| 82.251467
| 88.391626
| 40.441288
| 18.249774
| 53.67588
| 79.748159
| 0
| 42.201499
| 17.201002
| 125.088739
| 12.29761
| 101.74997
| 0
| 5.749512
| 54.418523
| 0
| 5.749512
| 21.587796
| 145.14829
| 57.618762
| 0
| 57.226947
| 85.059615
| 0
| 10.902925
| 0
| 375.31
| 112.54712
| 53.67588
| 0
| 50.15123
| 11.126903
| 38.054172
| 51.960417
| 42.595046
| 18.199101
| 42.201499
| 17.201002
| -1.423745
| 0
| 116.223173
| 50.546603
| 20.30298
| -7.69571
| 10.143459
| -1.525607
| 5.570896
| 1.941284
| 0.44
| 74
| 17
| 22
| 0
| 1
| 1
| 3
| 1
| 4
| 15
| 14
| 24
| 16
| 0
| 1
| 1
| 5
| -1.2183
| 280.4222
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 8
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 8
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O
|
2,883
| 14.298937
| 14.298937
| 0.02842
| -1.992201
| 0.264839
| 558.712
| 512.344
| 558.319268
| 222
| 0
| 0.302977
| -0.45559
| 0.45559
| 0.302977
| 1.05
| 1.65
| 2.225
| 16.552044
| 9.38168
| 2.742026
| -2.640588
| 2.735905
| -2.650228
| 5.976173
| -0.18341
| 3.007207
| 1.747278
| 1,207.160663
| 30.430357
| 25.330112
| 25.330112
| 18.069728
| 14.370069
| 14.370069
| 14.750012
| 14.750012
| 11.549985
| 11.549985
| 9.399138
| 9.399138
| -2.16
| 179,841,790.881897
| 30.790653
| 9.169021
| 4.113393
| 236.792261
| 20.056445
| 23.089313
| 11.56649
| 0
| 0
| 5.969305
| 19.178149
| 0
| 0
| 0
| 32.420336
| 88.698984
| 30.092446
| 6.103966
| 39.234594
| 23.31904
| 0
| 0
| 39.41368
| 111.406956
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 62.048657
| 23.915012
| 39.41368
| 87.996921
| 23.801165
| 0
| 0
| 0
| 138.2
| 62.740453
| 34.497731
| 0
| 36.243945
| 12.841643
| 5.573105
| 25.999515
| 13.847474
| 27.694949
| 12.999757
| 4.736863
| 5.2276
| 0
| 52.062244
| 33.992738
| -5.430656
| -2.854896
| 0
| 3.553962
| 15.449009
| 0
| 0.75
| 40
| 3
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 8
| 3
| 8
| 5
| 3
| 0
| 3
| 4
| 3.4993
| 147.7664
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
|
2,884
| 14.211653
| 14.211653
| 0.014068
| -1.95158
| 0.333616
| 516.675
| 472.323
| 516.308704
| 206
| 0
| 0.18657
| -0.392667
| 0.392667
| 0.18657
| 1.027027
| 1.621622
| 2.189189
| 16.309506
| 9.38168
| 2.741836
| -2.640587
| 2.735777
| -2.650217
| 5.975442
| -0.183409
| 2.956283
| 1.800751
| 1,091.699335
| 28.1459
| 23.460829
| 23.460829
| 16.653226
| 13.481303
| 13.481303
| 14.206582
| 14.206582
| 11.149701
| 11.149701
| 8.997925
| 8.997925
| -1.67
| 46,745,158.028248
| 28.340898
| 8.16811
| 3.71119
| 219.581543
| 20.42611
| 17.488262
| 11.56649
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 38.496356
| 82.622964
| 23.168709
| 11.705017
| 34.809721
| 17.349735
| 0
| 0
| 39.41368
| 104.483218
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 61.185879
| 14.383612
| 39.41368
| 81.073184
| 23.801165
| 0
| 0
| 0
| 132.13
| 56.771147
| 34.809721
| 0
| 36.243945
| 12.841643
| 5.573105
| 32.923252
| 0
| 27.694949
| 12.999757
| 0
| 0
| 0
| 40.247077
| 43.728404
| -5.458811
| -2.240777
| 0
| 3.542187
| 14.015254
| 0
| 0.766667
| 37
| 4
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 4
| 7
| 4
| 3
| 0
| 3
| 4
| 2.9285
| 138.2192
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
|
2,885
| 14.269678
| 14.269678
| 0.02487
| -2.004129
| 0.260363
| 556.696
| 512.344
| 556.303618
| 220
| 0
| 0.302977
| -0.504564
| 0.504564
| 0.302977
| 1.075
| 1.675
| 2.25
| 16.552041
| 9.388001
| 2.739373
| -2.631739
| 2.733448
| -2.639858
| 6.018926
| -0.178734
| 3.007207
| 1.762395
| 1,265.260215
| 30.430357
| 25.123005
| 25.123005
| 18.069728
| 14.102314
| 14.102314
| 14.440378
| 14.440378
| 11.179037
| 11.179037
| 8.976877
| 8.976877
| -2.58
| 179,841,790.881897
| 30.380229
| 8.957718
| 4.000375
| 236.102658
| 20.056445
| 16.985347
| 11.54241
| 5.783245
| 0
| 5.969305
| 19.178149
| 0
| 0
| 0
| 32.420336
| 82.436277
| 30.595361
| 11.518957
| 39.234594
| 23.31904
| 0
| 0
| 39.41368
| 98.882168
| 0
| 35.63635
| 0
| 0
| 0
| 0
| 0
| 0
| 55.94469
| 23.915012
| 39.41368
| 81.5761
| 35.63635
| 0
| 0
| 0
| 138.2
| 62.554392
| 34.497731
| 0
| 36.085204
| 6.420822
| 5.573105
| 32.075535
| 27.694949
| 26.847232
| 0
| 4.736863
| 5.222941
| 0
| 51.953418
| 33.832416
| -5.719044
| -3.605755
| 0
| 5.885052
| 15.264306
| 0
| 0.6875
| 40
| 3
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 8
| 3
| 8
| 5
| 2
| 0
| 2
| 4
| 4.1902
| 147.8544
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O
|
2,886
| 14.182394
| 14.182394
| 0.045259
| -1.963508
| 0.332726
| 514.659
| 472.323
| 514.293054
| 204
| 0
| 0.205884
| -0.504564
| 0.504564
| 0.205884
| 1.054054
| 1.648649
| 2.216216
| 16.309329
| 9.388001
| 2.739184
| -2.631737
| 2.733321
| -2.639843
| 6.018741
| -0.178732
| 2.956283
| 1.819475
| 1,148.915355
| 28.1459
| 23.253722
| 23.253722
| 16.653226
| 13.213548
| 13.213548
| 13.896948
| 13.896948
| 10.778753
| 10.778753
| 8.575664
| 8.575664
| -2.09
| 46,745,158.028248
| 27.931732
| 7.963722
| 3.601864
| 218.89194
| 20.42611
| 11.384296
| 11.54241
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 38.496356
| 76.360256
| 23.671624
| 17.120008
| 34.809721
| 17.349735
| 0
| 0
| 39.41368
| 91.95843
| 0
| 35.63635
| 0
| 0
| 0
| 0
| 0
| 0
| 55.081912
| 14.383612
| 39.41368
| 74.652362
| 35.63635
| 0
| 0
| 0
| 132.13
| 56.585087
| 34.809721
| 0
| 29.664382
| 12.841643
| 11.649125
| 32.923252
| 13.847474
| 26.847232
| 0
| 0
| 0
| 0
| 40.141776
| 43.563422
| -5.747199
| -2.978222
| 0
| 5.852815
| 13.834076
| 0
| 0.7
| 37
| 4
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 4
| 7
| 4
| 2
| 0
| 2
| 4
| 3.6194
| 138.3072
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
|
2,887
| 11.929398
| 11.929398
| 0.006623
| -0.347242
| 0.548123
| 368.385
| 348.225
| 368.125988
| 140
| 0
| 0.162919
| -0.504254
| 0.504254
| 0.162919
| 0.814815
| 1.222222
| 1.592593
| 16.47705
| 10.096401
| 2.056186
| -2.032905
| 2.272026
| -2.014478
| 6.104424
| -0.121393
| 2.662441
| 1.958861
| 822.04
| 19.81119
| 15.00803
| 15.00803
| 12.922254
| 8.084748
| 8.084748
| 5.638642
| 5.638642
| 3.679371
| 3.679371
| 2.263684
| 2.263684
| -3.54
| 881,033.814747
| 19.780379
| 9.238837
| 5.743403
| 156.532372
| 19.686781
| 0
| 34.564537
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.284774
| 47.544411
| 0
| 20.640417
| 29.275855
| 23.71853
| 0
| 0
| 0
| 6.420822
| 14.219595
| 59.677146
| 0
| 22.998047
| 9.473726
| 0
| 22.998047
| 0
| 35.99914
| 9.589074
| 0
| 17.547725
| 48.550243
| 0
| 12.15204
| 0
| 93.06
| 0
| 19.802129
| 0
| 29.486335
| 22.625927
| 0
| 38.504369
| 36.417508
| 0
| 0
| 9.473726
| 9.996387
| 0
| 23.858797
| 19.084874
| 1.32811
| -0.083211
| 9.340097
| 5.442434
| 0
| 2.865846
| 0.142857
| 27
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 2
| 6
| 8
| 0
| 0
| 0
| 2
| 3.3699
| 102.0166
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
|
2,888
| 12.315074
| 12.315074
| 0.103401
| 0.103401
| 0.762371
| 247.294
| 230.158
| 247.120843
| 96
| 0
| 0.253492
| -0.486147
| 0.486147
| 0.253492
| 1
| 1.722222
| 2.5
| 16.562609
| 10.087434
| 2.202173
| -2.269514
| 2.308476
| -2.351638
| 5.945695
| 0.072295
| 2.467173
| 1.804407
| 452.352368
| 12.372033
| 10.353757
| 10.353757
| 8.843337
| 6.533819
| 6.533819
| 4.711299
| 4.711299
| 3.432402
| 3.432402
| 2.455959
| 2.455959
| -1.71
| 23,536.829279
| 11.384361
| 4.881736
| 2.146581
| 106.487724
| 14.373636
| 13.213764
| 11.499024
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 37.461566
| 18.652964
| 0
| 14.268263
| 5.90718
| 0
| 4.89991
| 0
| 19.262465
| 26.303277
| 23.762553
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 37.110366
| 0
| 0
| 29.620454
| 18.199101
| 0
| 0
| 0
| 38.77
| 0
| 4.794537
| 0
| 5.90718
| 24.526727
| 31.680668
| 6.420822
| 6.066367
| 17.032644
| 0
| 9.473726
| 10.959613
| 0
| 14.24058
| 0
| 0.695509
| 1.520581
| 5.44599
| 3.441967
| 2.862427
| 0
| 0.5
| 18
| 0
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 4
| 1
| 0
| 1
| 1
| 3
| 2.0839
| 67.1865
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3
|
2,889
| 14.366954
| 14.366954
| 0
| -5.069199
| 0.046919
| 1,356.396
| 1,266.684
| 1,355.575225
| 509
| 1
| 2
| -0.682262
| 2
| 0.682262
| 0.795699
| 1.376344
| 1.946237
| null | null | null | null | null | null | null | null | 1.532458
| 0.000005
| 3,598.389066
| 68.705284
| 54.482808
| 56.41827
| 42.829677
| 30.735454
| 32.230899
| 27.012896
| 28.371645
| 20.488624
| 21.624773
| 15.335853
| 16.482965
| -7.003506
| 2,069,656,455,270,492,700,000,000
| 75.029741
| 28.523862
| 14.637798
| 551.031893
| 81.28004
| 18.311899
| 6.227901
| 41.350258
| 0
| 24.601495
| 57.586469
| 9.549027
| 5.697039
| 0
| 40.660527
| 119.040472
| 108.321292
| 41.307534
| 83.79643
| 77.341412
| 5.261892
| 14.867867
| 94.710805
| 189.01468
| 13.151638
| 75.78923
| 0
| 0
| 39.718793
| 0
| 0
| 7.822697
| 132.291128
| 68.689964
| 71.013089
| 150.297477
| 67.750616
| 0
| 16.35019
| 0
| 485.88
| 143.335956
| 53.233275
| 0
| 93.952592
| 56.405783
| 11.126903
| 13.251057
| 11.490837
| 80.522389
| 10.300767
| 80.314393
| 32.258667
| 0
| 125.368631
| 36.452369
| 36.800725
| -7.341595
| 2.684149
| -4.473251
| 23.875059
| -5.069199
| 0.619048
| 93
| 16
| 28
| 0
| 6
| 6
| 1
| 1
| 2
| 19
| 10
| 30
| 26
| 0
| 2
| 2
| 8
| 4.04121
| 338.788
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 3
| 7
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 7
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 7
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]
|
2,890
| 14.369912
| 14.369912
| 0.011402
| -5.067468
| 0.060271
| 1,272.453
| 1,181.733
| 1,271.646781
| 492
| 0
| 0.472466
| -0.393566
| 0.472466
| 0.393566
| 0.8
| 1.4
| 1.988889
| 31.204702
| 9.552586
| 2.662826
| -2.478349
| 2.625226
| -2.556814
| 7.469993
| -0.123963
| 1.9569
| 1.194758
| 3,536.240235
| 66.705284
| 53.255047
| 54.149474
| 41.829677
| 30.564634
| 32.060079
| 27.082962
| 28.441711
| 20.593013
| 21.729162
| 15.441343
| 16.588456
| -7
| 66,669,956,700,549,960,000
| 68.900247
| 25.58868
| 12.96
| 522.948506
| 69.446011
| 18.311899
| 6.227901
| 41.350258
| 0
| 7.822697
| 57.586469
| 9.549027
| 0
| 0
| 34.618686
| 107.707576
| 131.048267
| 41.652336
| 67.017632
| 77.341412
| 0
| 20.184655
| 94.710805
| 189.01468
| 13.151638
| 63.900304
| 0
| 0
| 45.035582
| 0
| 0
| 7.822697
| 132.291128
| 51.911166
| 59.17906
| 150.297477
| 67.750616
| 0
| 11.033401
| 0
| 460.02
| 143.335956
| 53.233275
| 0
| 77.173794
| 56.405783
| 11.126903
| 13.251057
| 4.5671
| 87.446126
| 15.617556
| 63.163576
| 32.265874
| 0
| 125.766793
| 28.219169
| 37.359116
| -7.18018
| 2.696021
| -4.259391
| 19.255621
| -5.067468
| 0.629032
| 90
| 17
| 27
| 0
| 6
| 6
| 1
| 1
| 2
| 19
| 11
| 28
| 26
| 0
| 2
| 2
| 8
| 3.16324
| 333.5967
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 3
| 5
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 7
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 7
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
|
2,891
| 12.057167
| 12.057167
| 0.083692
| -1.183755
| 0.859739
| 276.376
| 252.184
| 276.172545
| 110
| 0
| 0.339425
| -0.460171
| 0.460171
| 0.339425
| 1.3
| 1.95
| 2.55
| 16.555511
| 9.713686
| 2.345938
| -2.381557
| 2.395459
| -2.345949
| 5.759155
| -0.163427
| 2.359296
| 1.973683
| 452.562738
| 14.750712
| 12.503833
| 12.503833
| 9.371811
| 7.307634
| 7.307634
| 6.785451
| 6.785451
| 3.967956
| 3.967956
| 3.348345
| 3.348345
| -1.35
| 24,546.113659
| 15.046765
| 5.961066
| 3.825397
| 120.509236
| 9.84339
| 6.103966
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 51.103047
| 36.158813
| 0
| 0
| 14.637928
| 5.969305
| 0
| 0
| 11.332897
| 52.241609
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 17.179799
| 9.5314
| 11.332897
| 51.701094
| 30.331835
| 0
| 0
| 0
| 46.53
| 12.073272
| 9.901065
| 0
| 11.518957
| 11.481358
| 19.262465
| 0
| 24.265468
| 6.066367
| 20.771212
| 4.736863
| 5.524617
| 0
| 12.057167
| 10.041147
| 0.77866
| 0.010665
| 8.931411
| 1.638861
| 6.600805
| 0
| 0.588235
| 20
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 3
| 1
| 0
| 1
| 2
| 3.478
| 78.0778
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O
|
2,892
| 13.055416
| 13.055416
| 0.053403
| -0.053403
| 0.663567
| 437.5
| 410.284
| 437.206304
| 168
| 0
| 0.289428
| -0.492842
| 0.492842
| 0.289428
| 1.09375
| 1.84375
| 2.5625
| 16.50793
| 9.858981
| 2.415904
| -2.492393
| 2.366952
| -2.621779
| 5.925813
| 0.050836
| 3.368456
| 1.49769
| 1,133.117214
| 22.241912
| 18.28329
| 18.28329
| 15.600887
| 10.907737
| 10.907737
| 8.221583
| 8.221583
| 6.544846
| 6.544846
| 5.003255
| 5.003255
| -3.49
| 35,980,578.36585
| 20.414768
| 8.215755
| 3.373627
| 185.654659
| 29.424364
| 5.817863
| 17.259271
| 5.948339
| 5.90718
| 0
| 4.794537
| 4.983979
| 4.983979
| 0
| 12.841643
| 31.040744
| 24.542104
| 38.08314
| 18.685414
| 28.576307
| 0
| 14.867867
| 0
| 37.766968
| 37.942685
| 36.288879
| 0
| 11.499024
| 20.107303
| 11.766202
| 11.499024
| 0
| 60.167836
| 0
| 0
| 36.238071
| 34.945782
| 0
| 10.902925
| 0
| 106.95
| 0
| 4.794537
| 0
| 17.990861
| 47.631687
| 31.069511
| 6.263163
| 32.418696
| 10.966277
| 9.883888
| 24.608523
| 16.204328
| 0
| 26.694633
| 0.720581
| 7.036033
| 2.488765
| 7.313839
| 5.65429
| 1.208122
| 3.179409
| 0.434783
| 32
| 2
| 9
| 1
| 1
| 2
| 1
| 2
| 3
| 8
| 1
| 9
| 4
| 1
| 1
| 2
| 5
| 3.0958
| 120.1889
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC
|
2,893
| 2.37963
| 2.37963
| 1.060518
| 1.060518
| 0.67735
| 275.395
| 254.227
| 275.1674
| 106
| 0
| 0.001014
| -0.309092
| 0.309092
| 0.001014
| 0.809524
| 1.333333
| 1.857143
| 15.044061
| 9.925964
| 2.132412
| -2.129557
| 2.332841
| -2.116611
| 5.931259
| 0.417088
| 2.650349
| 2.100718
| 640.989532
| 14.65649
| 12.71228
| 12.71228
| 10.25402
| 7.472963
| 7.472963
| 5.717585
| 5.717585
| 3.869148
| 3.869148
| 2.786892
| 2.786892
| -2.12
| 89,136.522508
| 13.84446
| 6.108267
| 2.982744
| 126.782831
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.758997
| 48.343076
| 6.544756
| 0
| 0
| 17.725145
| 0
| 4.89991
| 0
| 6.420822
| 20.6401
| 76.860763
| 0
| 0
| 0
| 0
| 0
| 0
| 25.54001
| 0
| 0
| 28.674628
| 54.606957
| 0
| 17.725145
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 27.82691
| 0
| 0
| 85.754251
| 0
| 0
| 0
| 2.226013
| 0
| 6.60886
| 0
| 17.301109
| 7.886481
| 1.070697
| 4.240174
| 0.2
| 21
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 0
| 1
| 3
| 0
| 0
| 0
| 3
| 4.5538
| 92.062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
|
2,894
| 10.148611
| 10.148611
| 0.046296
| -0.874954
| 0.503312
| 143.146
| 134.074
| 143.069477
| 56
| 0
| 0.322708
| -0.479925
| 0.479925
| 0.322708
| 1.9
| 2.6
| 3
| 16.366889
| 10.510178
| 2.148568
| -2.125403
| 1.949556
| -2.37119
| 5.832691
| -0.136823
| 2.153966
| 2.427555
| 177.731877
| 7.560478
| 5.44856
| 5.44856
| 4.698377
| 2.965856
| 2.965856
| 2.055213
| 2.055213
| 1.293835
| 1.293835
| 0.82314
| 0.82314
| -1.26
| 206.780719
| 6.854416
| 2.551083
| 1.368185
| 58.143991
| 15.740105
| 6.544756
| 5.959555
| 0
| 0
| 5.969305
| 9.786942
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 6.544756
| 9.901065
| 11.92886
| 0
| 4.89991
| 10.726072
| 0
| 19.634269
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 41.569566
| 4.794537
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 78.92
| 5.969305
| 4.794537
| 0
| 6.544756
| 19.049067
| 0
| 4.89991
| 0
| 0
| 4.992405
| 10.840195
| 0
| 0
| 15.506343
| 8.339444
| 5.339861
| -0.539398
| 0
| 0
| 1.187083
| 0
| 0.6
| 10
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 1
| -1.2987
| 35.6982
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(C(=N1)N)CC(=O)O
|
2,895
| 6.014714
| 6.014714
| 0.499469
| 0.499469
| 0.609638
| 183.339
| 158.139
| 183.1987
| 78
| 0
| 0.003878
| -0.327712
| 0.327712
| 0.003878
| 0.538462
| 0.846154
| 1.230769
| 14.612033
| 9.985107
| 2.02836
| -2.119913
| 2.150943
| -2.189879
| 4.62258
| 0.465191
| 2.109006
| 2.107958
| 99.692104
| 9.355525
| 8.932875
| 8.932875
| 6.393847
| 6.14983
| 6.14983
| 4.51941
| 4.51941
| 3.14983
| 3.14983
| 2.194827
| 2.194827
| -0.04
| 978.578929
| 11.03716
| 7.371934
| 6.088061
| 83.087674
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.787395
| 12.841643
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 76.670879
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 70.629038
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 6.041841
| 0
| 70.629038
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 6.014714
| 0
| 0.499469
| 15.31915
| 0
| 0
| 1
| 13
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 3.6184
| 58.7624
| 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
|
C1CCCCCC(CCCCC1)N
|
2,896
| 11.141681
| 11.141681
| 0.324381
| -0.324381
| 0.545333
| 364.441
| 340.249
| 364.167459
| 140
| 0
| 0.307524
| -0.426733
| 0.426733
| 0.307524
| 0.666667
| 1.074074
| 1.444444
| 16.53806
| 9.848119
| 2.153554
| -2.204371
| 2.357012
| -2.030871
| 5.82739
| -0.132388
| 2.647081
| 1.966392
| 775.452016
| 19.225404
| 15.787329
| 15.787329
| 13.024877
| 9.324586
| 9.324586
| 6.775256
| 6.775256
| 4.619803
| 4.619803
| 3.514684
| 3.514684
| -2.88
| 1,286,184.812
| 18.897599
| 8.670868
| 5.065677
| 159.357561
| 9.473726
| 11.499024
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 36.259394
| 66.648762
| 13.847474
| 0
| 19.0628
| 17.511715
| 0
| 0
| 0
| 45.951583
| 0
| 65.230944
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 11.938611
| 9.589074
| 0
| 57.078485
| 54.104041
| 0
| 5.573105
| 0
| 52.6
| 0
| 9.589074
| 0
| 11.938611
| 11.499024
| 23.968546
| 44.256148
| 0
| 48.530937
| 0
| 9.473726
| 10.298784
| 0
| 22.283363
| 0
| 4.866897
| 0.442813
| 15.287869
| 5.859927
| 2.79368
| 0
| 0.304348
| 27
| 0
| 4
| 1
| 0
| 1
| 2
| 0
| 2
| 4
| 0
| 4
| 4
| 1
| 0
| 1
| 3
| 5.3032
| 104.609
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C
|
2,897
| 5.734722
| 5.734722
| 0.525463
| 0.525463
| 0.474994
| 113.204
| 98.084
| 113.120449
| 48
| 0
| 0.003878
| -0.327712
| 0.327712
| 0.003878
| 0.875
| 1.375
| 1.875
| 14.615606
| 10.129552
| 2.047901
| -2.028822
| 2.144002
| -2.170828
| 4.644982
| 0.583184
| 1.940878
| 2.165964
| 53.407166
| 5.819991
| 5.397341
| 5.397341
| 3.893847
| 3.64983
| 3.64983
| 2.751643
| 2.751643
| 1.89983
| 1.89983
| 1.310943
| 1.310943
| -0.04
| 85.398652
| 6.085628
| 3.079539
| 1.82639
| 51.262963
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.683286
| 12.841643
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 44.566771
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 38.52493
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 6.041841
| 0
| 38.52493
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 5.734722
| 0
| 0.525463
| 8.073148
| 0
| 0
| 1
| 8
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 1.6679
| 35.6774
| 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
|
C1CCCC(CC1)N
|
2,898
| 12.176434
| 12.176434
| 0.00492
| -0.739444
| 0.757156
| 281.352
| 258.168
| 281.162708
| 112
| 0
| 0.226338
| -0.392368
| 0.392368
| 0.226338
| 1.15
| 1.75
| 2.35
| 16.268636
| 9.714543
| 2.377661
| -2.342181
| 2.342542
| -2.422695
| 5.972794
| -0.136039
| 2.317548
| 1.962196
| 404.096576
| 14.861443
| 12.094244
| 12.094244
| 9.363081
| 7.409049
| 7.409049
| 6.535162
| 6.535162
| 4.529646
| 4.529646
| 3.604293
| 3.604293
| -1.23
| 23,013.254342
| 15.164419
| 6.037732
| 3.449746
| 118.665441
| 5.106527
| 5.783245
| 0
| 11.814359
| 0
| 0
| 19.7004
| 0
| 0
| 0
| 13.847474
| 31.098277
| 24.677455
| 6.103966
| 19.490139
| 17.597604
| 0
| 5.316789
| 23.671624
| 52.055549
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 28.808098
| 14.383612
| 23.671624
| 45.951583
| 0
| 0
| 0
| 0
| 83.47
| 6.103966
| 19.490139
| 0
| 48.192966
| 18.759549
| 6.420822
| 0
| 0
| 6.923737
| 12.240526
| 0
| 0
| 0
| 34.835624
| 12.599335
| 0
| -0.49884
| 0
| 1.72109
| 4.009459
| 0
| 0.8
| 20
| 2
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 2
| 5
| 3
| 1
| 1
| 2
| 2
| 1.0415
| 72.5565
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
|
2,899
| 10.398333
| 10.398333
| 0.641204
| -0.888889
| 0.536341
| 129.159
| 118.071
| 129.078979
| 52
| 0
| 0.32317
| -0.479875
| 0.479875
| 0.32317
| 1.444444
| 1.888889
| 2.111111
| 16.369271
| 10.002245
| 2.360925
| -2.153004
| 2.262767
| -2.443964
| 5.78228
| -0.142572
| 2.160102
| 2.612957
| 127.01955
| 6.905777
| 5.261239
| 5.261239
| 4.150482
| 3.173513
| 3.173513
| 2.668399
| 2.668399
| 1.921709
| 1.921709
| 1.219766
| 1.219766
| -0.57
| 127.44604
| 6.548624
| 1.988239
| 1.052097
| 53.853777
| 10.840195
| 5.538925
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.841643
| 12.841643
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 31.222212
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.614758
| 4.794537
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 63.32
| 11.508231
| 4.794537
| 0
| 0
| 12.841643
| 12.841643
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 10.398333
| 8.5475
| 4.613426
| -0.847222
| 0
| 3.20463
| 0
| 0
| 0.833333
| 9
| 3
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 1
| 0
| 1
| 1
| 0.3425
| 33.0222
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(C1)(C(=O)O)N
|
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