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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,400
| 13.317595
| 13.317595
| 0.245592
| -1.851078
| 0.597727
| 398.498
| 369.266
| 398.212598
| 154
| 0
| 0.347472
| -0.459216
| 0.459216
| 0.347472
| 1.034483
| 1.517241
| 1.965517
| 19.141216
| 9.858657
| 2.529381
| -2.462248
| 2.425479
| -2.597267
| 5.851512
| -0.948588
| 2.914219
| 1.576642
| 788.218981
| 20.484917
| 16.837082
| 16.837082
| 13.980366
| 10.435515
| 10.435515
| 8.585614
| 8.585614
| 7.089945
| 7.089945
| 5.334426
| 5.334426
| -2.24
| 4,676,668.461147
| 20.049889
| 7.882555
| 3.467569
| 171.060782
| 14.326421
| 19.323314
| 0
| 5.601051
| 0
| 5.969305
| 0
| 9.184952
| 0
| 0
| 60.663671
| 11.126903
| 25.683286
| 19.131354
| 23.511373
| 5.969305
| 0
| 0
| 0
| 49.471985
| 20.267019
| 71.790574
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 54.013531
| 15.132451
| 0
| 36.810189
| 60.663671
| 0
| 0
| 0
| 46.53
| 11.570356
| 14.29148
| 0
| 12.778557
| 29.755341
| 30.166317
| 0
| 48.530937
| 12.132734
| 7.047672
| 4.736863
| 19.769373
| 0
| 13.317595
| 11.559406
| -0.863985
| -0.638061
| 18.505599
| 3.272771
| 0.198103
| 2.129198
| 0.458333
| 29
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 5
| 6
| 0
| 2
| 2
| 4
| 3.5752
| 108.8332
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF
|
3,401
| 13.498317
| 13.498317
| 0.072829
| -1.12993
| 0.504788
| 411.473
| 385.265
| 411.184587
| 158
| 0
| 0.305473
| -0.481159
| 0.481159
| 0.305473
| 1.1
| 1.766667
| 2.4
| 19.142146
| 10.005651
| 2.19146
| -2.147525
| 2.37524
| -2.187766
| 6.005377
| -0.138951
| 3.00375
| 2.076456
| 1,053.003219
| 21.836134
| 16.994834
| 16.994834
| 14.273765
| 9.925582
| 9.925582
| 7.661886
| 7.661886
| 4.997953
| 4.997953
| 3.767675
| 3.767675
| -2.96
| 4,553,841.084124
| 21.741796
| 9.238133
| 4.776903
| 174.258871
| 19.886682
| 5.817221
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.390415
| 0
| 0
| 36.407855
| 43.686047
| 34.622967
| 18.628754
| 24.504534
| 22.94825
| 0
| 4.5671
| 0
| 44.938891
| 0
| 66.118105
| 0
| 11.126903
| 0
| 4.390415
| 0
| 0
| 38.06392
| 4.794537
| 5.817221
| 38.424886
| 54.606957
| 0
| 28.105848
| 0
| 82.69
| 24.59806
| 19.398007
| 0
| 18.279883
| 0
| 27.723756
| 12.132734
| 24.284774
| 24.265468
| 18.414574
| 5.106527
| 15.642088
| 0
| 10.725387
| 29.871909
| 3.65032
| -1.427324
| 14.355804
| 0.726928
| 4.121555
| 0
| 0.291667
| 30
| 3
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 3
| 6
| 8
| 0
| 0
| 0
| 3
| 4.6281
| 115.6344
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
|
3,402
| 12.57384
| 12.57384
| 0.266077
| -4.342906
| 0.432028
| 318.339
| 297.171
| 318.155513
| 124
| 0
| 0.41591
| -0.394225
| 0.41591
| 0.394225
| 1.136364
| 1.818182
| 2.363636
| 19.413178
| 10.028573
| 2.296
| -2.09641
| 2.288982
| -2.094542
| 5.997522
| -0.137132
| 2.489659
| 2.783205
| 458.850518
| 16.424439
| 12.526996
| 12.526996
| 10.485712
| 7.041895
| 7.041895
| 4.684895
| 4.684895
| 2.941374
| 2.941374
| 1.809394
| 1.809394
| -1.6
| 60,369.243313
| 18.44902
| 9.423875
| 6.444981
| 127.62883
| 15.308119
| 6.606882
| 0
| 0
| 0
| 6.176299
| 0
| 0
| 13.171245
| 0
| 17.288447
| 36.95865
| 20.261436
| 11.275136
| 22.745697
| 5.711685
| 0
| 0
| 10.88938
| 25.438763
| 26.868318
| 35.392371
| 0
| 0
| 5.733667
| 13.171245
| 0
| 0
| 32.580003
| 15.75075
| 0
| 30.389368
| 29.421181
| 0
| 0
| 0
| 56.84
| 11.73975
| 13.171245
| 0
| 6.606882
| 30.847596
| 24.974377
| 12.132734
| 7.109798
| 0
| 5.155713
| 15.308119
| 42.689937
| 0
| 5.063388
| 3.987779
| 5.865387
| 0
| 4.902227
| -2.100823
| 1.221846
| 1.62026
| 0.533333
| 22
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 1
| 7
| 9
| 0
| 0
| 0
| 1
| 3.2015
| 78.7144
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
|
3,403
| 12.267265
| 12.267265
| 0.052442
| -1.313792
| 0.258854
| 441.404
| 422.252
| 441.139681
| 166
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.125
| 1.84375
| 2.5
| 16.371444
| 10.106602
| 2.211524
| -2.136077
| 2.120378
| -2.4062
| 5.964904
| -0.140088
| 2.747642
| 1.621835
| 1,225.058686
| 23.250348
| 16.531833
| 16.531833
| 15.223254
| 9.334919
| 9.334919
| 6.713352
| 6.713352
| 4.364449
| 4.364449
| 2.761845
| 2.761845
| -4.55
| 10,533,591.215823
| 22.142319
| 9.507052
| 5.530374
| 179.27752
| 31.564278
| 6.041841
| 11.163878
| 5.948339
| 5.90718
| 17.497877
| 14.383612
| 14.762494
| 4.983979
| 0
| 0
| 30.68629
| 17.671659
| 18.435528
| 24.596666
| 40.645394
| 0
| 25.252703
| 0
| 25.42824
| 11.050456
| 52.073495
| 0
| 0
| 21.926512
| 11.635726
| 0
| 0
| 54.0366
| 16.133831
| 0
| 28.89356
| 35.256849
| 0
| 11.163878
| 0
| 213.28
| 29.446898
| 19.178149
| 0
| 42.062068
| 11.381314
| 0
| 18.329578
| 12.132734
| 0
| 30.569491
| 15.946722
| 0
| 0
| 60.535467
| 23.19713
| 6.471628
| -3.155342
| 4.862683
| 0.857704
| 0.23073
| 0
| 0.210526
| 32
| 7
| 13
| 0
| 0
| 0
| 1
| 2
| 3
| 9
| 6
| 13
| 9
| 0
| 0
| 0
| 3
| -0.0448
| 111.8946
| 2
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
|
3,404
| 3.696759
| 3.696759
| 1.175926
| 1.175926
| 0.490447
| 82.106
| 76.058
| 82.053098
| 32
| 0
| 0.051587
| -0.285478
| 0.285478
| 0.051587
| 1.833333
| 2.666667
| 2.833333
| 15.082566
| 10.438472
| 1.74053
| -1.62429
| 1.838146
| -1.533718
| 4.962989
| 1.090982
| 1.863826
| 3.049648
| 109.108506
| 4.405777
| 3.601914
| 3.601914
| 2.893847
| 1.847831
| 1.847831
| 1.275653
| 1.275653
| 0.634941
| 0.634941
| 0.315438
| 0.315438
| -0.79
| 33.548875
| 3.401939
| 1.124887
| 0.406543
| 36.193607
| 0
| 0
| 0
| 0
| 0
| 0
| 5.098682
| 0
| 5.098682
| 0
| 0
| 12.487189
| 6.196844
| 6.196844
| 0
| 0
| 0
| 10.197364
| 0
| 6.923737
| 0
| 17.957139
| 0
| 0
| 0
| 0
| 0
| 0
| 10.197364
| 0
| 6.923737
| 5.563451
| 12.393687
| 0
| 0
| 0
| 28.68
| 0
| 0
| 0
| 0
| 0
| 0
| 5.563451
| 6.196844
| 13.120581
| 10.197364
| 0
| 0
| 0
| 0
| 6.376157
| 1.175926
| 0
| 0
| 3.625
| 1.989583
| 0
| 0.25
| 6
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0.71812
| 23.3247
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CNN=C1
|
3,405
| 12.507249
| 12.507249
| 0.062708
| -0.197997
| 0.808055
| 401.894
| 377.702
| 401.150619
| 148
| 0
| 0.255167
| -0.377774
| 0.377774
| 0.255167
| 1.107143
| 1.821429
| 2.535714
| 35.495692
| 10.117061
| 2.195039
| -2.286746
| 2.259791
| -2.445017
| 6.314827
| -0.135793
| 2.7151
| 1.672282
| 822.90045
| 19.932511
| 15.858579
| 16.614508
| 13.541714
| 9.22212
| 9.600084
| 6.751548
| 7.158748
| 4.600032
| 4.954142
| 3.089947
| 3.324248
| -2.41
| 2,297,452.426866
| 20.327499
| 9.684334
| 5.315315
| 169.57653
| 14.953561
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.488984
| 0
| 0
| 0
| 35.866408
| 31.31314
| 41.471192
| 19.75852
| 14.325937
| 29.102686
| 0
| 9.799819
| 0
| 6.544756
| 45.212494
| 64.680473
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 61.509884
| 16.076157
| 0
| 15.92144
| 48.530937
| 5.022633
| 0
| 0
| 61.88
| 0
| 9.589074
| 0
| 18.359116
| 49.121504
| 5.563451
| 0
| 24.265468
| 41.11296
| 5.316789
| 16.337803
| 5.290254
| 6.398337
| 28.67478
| 3.480131
| 2.001875
| -0.135289
| 14.413435
| 0
| 3.122041
| 1.865548
| 0.333333
| 28
| 1
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 7
| 6
| 0
| 1
| 1
| 3
| 2.8829
| 109.5802
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3
|
3,406
| 12.368418
| 12.368418
| 0.019963
| -0.091989
| 0.736268
| 302.414
| 276.206
| 302.188195
| 120
| 0
| 0.196604
| -0.504377
| 0.504377
| 0.196604
| 0.909091
| 1.636364
| 2.409091
| 16.273235
| 9.471104
| 2.591473
| -2.563964
| 2.642656
| -2.506912
| 5.947053
| -0.132524
| 2.793374
| 1.732131
| 589.487716
| 15.698306
| 13.652615
| 13.652615
| 10.376681
| 8.868384
| 8.868384
| 8.501313
| 8.501313
| 7.802913
| 7.802913
| 6.457566
| 6.457566
| -1.12
| 131,512.057853
| 14.470869
| 4.45564
| 1.6285
| 131.712559
| 5.106527
| 5.783245
| 11.54241
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 13.847474
| 67.266743
| 18.256634
| 0
| 14.695602
| 11.56649
| 0
| 0
| 28.583699
| 65.214047
| 0
| 11.332269
| 0
| 0
| 0
| 0
| 0
| 0
| 16.673017
| 9.589074
| 28.583699
| 65.214047
| 11.332269
| 0
| 0
| 0
| 54.37
| 0
| 14.695602
| 0
| 22.372391
| 29.957785
| 50.518856
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 24.243705
| 10.28451
| 0.913906
| 2.140819
| 0
| 7.125362
| 4.458364
| 0
| 0.789474
| 22
| 1
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 3
| 0
| 3
| 4
| 3.9731
| 83.2888
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O
|
3,407
| 11.264658
| 11.264658
| 0.093904
| -0.154771
| 0.775341
| 268.268
| 256.172
| 268.073559
| 100
| 0
| 0.181899
| -0.506409
| 0.506409
| 0.181899
| 1.05
| 1.8
| 2.5
| 16.46534
| 10.016955
| 2.15081
| -2.108093
| 2.387039
| -1.976271
| 5.794276
| 0.414561
| 2.475483
| 2.164617
| 771.417333
| 14.11252
| 10.790761
| 10.790761
| 9.685872
| 6.078006
| 6.078006
| 4.384451
| 4.384451
| 3.168085
| 3.168085
| 2.094451
| 2.094451
| -2.75
| 49,163.083954
| 12.292334
| 4.735394
| 2.010112
| 114.763676
| 14.260541
| 23.522434
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 29.82892
| 6.066367
| 18.236701
| 14.260541
| 0
| 0
| 0
| 0
| 0
| 7.109798
| 58.95106
| 0
| 33.949626
| 10.165653
| 0
| 11.499024
| 0
| 12.216325
| 0
| 0
| 0
| 57.939421
| 0
| 22.450602
| 0
| 59.67
| 0
| 9.901065
| 0
| 11.178302
| 16.88715
| 11.312963
| 18.395897
| 25.308899
| 12.132734
| 0
| 9.154014
| 10.522209
| 0
| 11.264658
| 10.327028
| 1.73122
| 1.199669
| 11.582929
| 1.443369
| 0
| 1.595584
| 0.0625
| 20
| 1
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 1
| 4
| 2
| 0
| 0
| 0
| 3
| 3.1258
| 75.2528
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 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=CC=C(C=C1)C2=COC3=CC(=O)C=CC3=C2O
|
3,408
| 10.531636
| 10.531636
| 0.038071
| -0.744334
| 0.413602
| 344.411
| 320.219
| 344.173607
| 134
| 0
| 0.211114
| -0.505774
| 0.505774
| 0.211114
| 1.2
| 1.92
| 2.56
| 16.465318
| 10.051677
| 2.120572
| -2.18155
| 2.261434
| -2.316024
| 5.751046
| -0.10498
| 2.62102
| 1.884041
| 688.32349
| 18.23384
| 14.39864
| 14.39864
| 12.028407
| 8.10626
| 8.10626
| 5.916068
| 5.916068
| 3.980416
| 3.980416
| 2.558026
| 2.558026
| -2.57
| 376,630.050157
| 18.764156
| 9.054618
| 5.478063
| 147.006351
| 25.583495
| 11.499024
| 0
| 6.410095
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 48.73693
| 12.586597
| 18.90115
| 19.744455
| 12.097482
| 0
| 5.316789
| 0
| 25.490366
| 18.971343
| 53.591472
| 0
| 11.499024
| 15.37044
| 5.687386
| 11.499024
| 0
| 36.319545
| 11.215359
| 0
| 24.154607
| 42.464569
| 0
| 0
| 0
| 90.82
| 6.103966
| 15.007592
| 0
| 17.478739
| 18.518303
| 12.170333
| 11.629819
| 19.242532
| 31.189205
| 10.633577
| 4.736863
| 5.144081
| 0
| 10.531636
| 25.646418
| 2.070853
| 0.787718
| 12.702178
| 0.565817
| 2.412475
| 1.638825
| 0.315789
| 25
| 4
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 4
| 6
| 9
| 0
| 0
| 0
| 2
| 2.2233
| 96.916
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O
|
3,409
| 11.466975
| 11.466975
| 0.092813
| -1.224567
| 0.415351
| 268.229
| 256.133
| 268.080769
| 102
| 0
| 0.300539
| -0.393568
| 0.393568
| 0.300539
| 1.368421
| 2.157895
| 2.842105
| 16.551373
| 10.055329
| 2.441734
| -2.122325
| 2.338861
| -2.320065
| 5.75397
| -0.023564
| 2.943194
| 2.060049
| 652.652585
| 13.56855
| 9.646423
| 9.646423
| 9.130229
| 5.672772
| 5.672772
| 4.327472
| 4.327472
| 3.214443
| 3.214443
| 2.216979
| 2.216979
| -1.81
| 35,227.092268
| 12.235441
| 4.384239
| 1.747613
| 105.426274
| 25.040424
| 24.415866
| 5.516701
| 0
| 0
| 5.559267
| 9.893219
| 0
| 10.08266
| 0
| 0
| 0
| 0
| 24.144831
| 20.056445
| 11.033401
| 0
| 20.165321
| 0
| 24.415866
| 6.606882
| 22.375052
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 60.403684
| 4.736863
| 0
| 11.797894
| 11.121857
| 0
| 11.033401
| 0
| 144.35
| 36.582014
| 15.007592
| 0
| 5.516701
| 11.210629
| 0
| 6.32732
| 0
| 0
| 20.165321
| 9.84339
| 5.363776
| 0
| 17.738294
| 35.054711
| 0.268585
| 0
| 0
| -3.007579
| -0.417786
| 0
| 0.5
| 19
| 5
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 5
| 9
| 2
| 0
| 1
| 1
| 3
| -2.1998
| 61.2228
| 0
| 3
| 3
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=O)C2=NNC(=C2N1)C3C(C(C(O3)CO)O)O
|
3,410
| 12.598973
| 12.598973
| 0.013745
| -1.564284
| 0.042068
| 575.576
| 538.28
| 575.255105
| 226
| 0
| 0.270357
| -0.393677
| 0.393677
| 0.270357
| 0.85
| 1.35
| 1.825
| 16.514902
| 10.024225
| 2.334096
| -2.299093
| 2.093051
| -2.613015
| 5.965071
| -0.169576
| 2.916805
| 2.55967
| 906.328487
| 30.241912
| 22.023403
| 22.023403
| 18.92436
| 12.539335
| 12.539335
| 9.044235
| 9.044235
| 5.877593
| 5.877593
| 3.809692
| 3.809692
| -3.87
| 227,192,182.953868
| 34.157678
| 17.665218
| 11.890198
| 229.045859
| 26.373682
| 24.167363
| 0
| 36.44891
| 5.90718
| 0
| 49.183519
| 15.189653
| 0
| 0
| 0
| 38.52493
| 26.558006
| 6.606882
| 54.290047
| 42.356089
| 0
| 36.456808
| 0
| 69.61603
| 26.241151
| 0
| 0
| 0
| 21.267154
| 0
| 0
| 0
| 128.682543
| 33.56176
| 0
| 45.448667
| 0
| 0
| 0
| 0
| 258.25
| 60.310144
| 43.875541
| 0
| 76.042607
| 10.126435
| 6.923737
| 0
| 0
| 0
| 21.267154
| 10.414506
| 0
| 0
| 82.040079
| 48.68537
| 0
| -3.427538
| -4.498237
| 1.034245
| -0.167253
| 0
| 0.681818
| 40
| 8
| 18
| 0
| 1
| 1
| 0
| 0
| 0
| 11
| 8
| 18
| 19
| 0
| 1
| 1
| 1
| -3.795
| 130.7971
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 0
| 3
| 4
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O
|
3,411
| 13.57368
| 13.57368
| 0.137961
| -2.176944
| 0.467164
| 410.507
| 376.235
| 410.230453
| 164
| 0
| 0.302604
| -0.456556
| 0.456556
| 0.302604
| 1.241379
| 1.827586
| 2.344828
| 16.603986
| 9.395203
| 2.808063
| -2.706883
| 2.664845
| -2.863252
| 5.921139
| -0.370101
| 2.590579
| 2.327727
| 747.442811
| 22.206742
| 18.189812
| 18.189812
| 13.104661
| 10.233527
| 10.233527
| 10.360308
| 10.360308
| 8.019938
| 8.019938
| 6.658633
| 6.658633
| -1.28
| 1,062,924.860301
| 22.406216
| 6.359567
| 2.634894
| 171.628775
| 24.793308
| 5.601051
| 17.488262
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 6.578936
| 26.847232
| 32.104108
| 24.677455
| 17.808984
| 34.382382
| 11.75255
| 0
| 0
| 16.747887
| 95.91994
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 62.187184
| 19.0628
| 16.747887
| 60.804888
| 12.654956
| 0
| 0
| 0
| 113.29
| 63.615489
| 24.908657
| 0
| 6.420822
| 12.841643
| 0
| 19.923495
| 13.847474
| 13.847474
| 6.578936
| 9.473726
| 11.773152
| 0
| 25.505274
| 34.694871
| -7.004327
| -1.873995
| 0
| -1.294175
| 13.615868
| 0
| 0.818182
| 29
| 3
| 7
| 2
| 1
| 3
| 0
| 0
| 0
| 7
| 3
| 7
| 2
| 2
| 1
| 3
| 3
| 1.5199
| 104.8454
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O
|
3,412
| 9.141204
| 9.141204
| 2.5625
| -5.432099
| 0.351121
| 122.98
| 122.98
| 122.94998
| 42
| 0
| 0.073049
| -0.806537
| 0.806537
| 0.073049
| 1.428571
| 1.571429
| 1.571429
| 31.191021
| 11.61572
| 1.843096
| -2.28945
| 2.197075
| -2.315599
| 7.660813
| -0.326526
| 1.31432
| 4.08986
| 120.041844
| 6.07735
| 2.988455
| 3.882882
| 2.943376
| 1.179578
| 2.722236
| 0.763376
| 2.12346
| 0.223607
| 0.67082
| 0
| 0
| -0.38
| 17.086166
| 6.62
| 1.61438
| 2.331744
| 38.746415
| 24.252936
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 0
| 5.710394
| 24.252936
| 13.306156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.893351
| 4.794537
| 0
| 7.595762
| 5.710394
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 103.32
| 13.306156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.252936
| 9.141204
| 0
| 27.304012
| 9.021605
| -2.5625
| 0
| 0
| 0
| 0
| -5.432099
| 0
| 7
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| -2.7566
| 13.0025
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=O)([O-])P(=O)([O-])[O-]
|
3,413
| 9.425926
| 9.425926
| 2.090278
| -4.820988
| 0.424095
| 126.004
| 122.98
| 125.97181
| 42
| 0
| 0.432622
| -0.472198
| 0.472198
| 0.432622
| 1.428571
| 1.571429
| 1.571429
| 31.191021
| 11.61572
| 2.230554
| -1.89629
| 2.338027
| -1.904786
| 7.688704
| 0.208065
| 1.31432
| 4.08986
| 120.041844
| 6.07735
| 3.105351
| 3.999778
| 2.943376
| 1.233912
| 2.846274
| 0.826603
| 2.297236
| 0.249185
| 0.747555
| 0
| 0
| -0.38
| 17.086166
| 6.62
| 1.61438
| 2.331744
| 38.746415
| 14.893351
| 0
| 0
| 0
| 0
| 13.306156
| 0
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 24.252936
| 13.306156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 7.595762
| 20.603744
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 94.83
| 13.306156
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.893351
| 9.425926
| 0
| 24.470679
| 7.486883
| -2.090278
| 0
| 0
| 0
| 0
| -4.820988
| 0
| 7
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 6
| 1
| 0
| 0
| 0
| 0
| -0.1579
| 20.0689
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=O)(O)P(=O)(O)O
|
3,414
| 10.933258
| 10.933258
| 0.073633
| -4.605382
| 0.360031
| 428.314
| 406.138
| 428.078991
| 152
| 0
| 0.524296
| -0.404262
| 0.524296
| 0.404262
| 0.678571
| 0.964286
| 1.178571
| 31.205998
| 9.910855
| 2.172529
| -2.153479
| 2.39804
| -1.94196
| 7.465424
| 0.280601
| 2.586434
| 2.363646
| 845.562889
| 20.949383
| 15.34929
| 17.138145
| 13.0203
| 8.4526
| 11.513193
| 5.876696
| 8.204153
| 3.925593
| 4.8229
| 2.892072
| 3.68476
| -1.92
| 847,729.623346
| 22.369966
| 9.052845
| 6.601535
| 162.491794
| 9.047494
| 11.499024
| 0
| 0
| 0
| 15.645394
| 19.573646
| 9.130097
| 0
| 0
| 38.112943
| 59.380224
| 0
| 0
| 37.751237
| 26.791603
| 0
| 0
| 0
| 26.689118
| 0
| 59.65784
| 0
| 11.499024
| 9.047494
| 0
| 11.499024
| 15.645394
| 19.573646
| 9.130097
| 0
| 37.816021
| 48.530937
| 0
| 11.146209
| 0
| 133.52
| 15.645394
| 9.130097
| 0
| 11.499024
| 12.841643
| 22.273112
| 24.265468
| 24.265468
| 13.847474
| 9.047494
| 19.573646
| 31.001398
| 0
| 35.536677
| 0
| 3.836744
| 0.147265
| 12.885269
| 1.421833
| 3.992689
| -9.210764
| 0.222222
| 28
| 4
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 10
| 8
| 0
| 0
| 0
| 2
| 4.3604
| 105.6242
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O
|
3,415
| 10.17338
| 10.17338
| 0.253858
| -3.9049
| 0.392039
| 138.059
| 131.003
| 138.008195
| 48
| 0
| 0.356247
| -0.356452
| 0.356452
| 0.356247
| 1.625
| 2
| 2
| 31.191096
| 10.57634
| 2.479607
| -1.932929
| 2.519388
| -1.888613
| 7.522949
| 0.332589
| 2.133054
| 2.517285
| 138.218849
| 6.361807
| 4.312838
| 5.207265
| 3.515855
| 2.222861
| 3.904407
| 1.820856
| 3.507999
| 1.010541
| 2.215127
| 0.52731
| 1.424795
| 0.11
| 74.656884
| 6.233305
| 1.544353
| 1.087914
| 46.628257
| 14.523686
| 0
| 5.845055
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 6.103966
| 19.088734
| 7.595762
| 0
| 0
| 0
| 18.872758
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 21.735844
| 9.301911
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 70.06
| 13.440817
| 4.565048
| 0
| 6.103966
| 0
| 0
| 0
| 6.923737
| 0
| 4.736863
| 9.786823
| 14.691512
| 0
| 16.62787
| 0
| 0
| -0.81713
| 0
| -0.253858
| 1.628727
| -3.9049
| 1
| 8
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 5
| 1
| 0
| 1
| 1
| 1
| -0.0911
| 26.3791
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(O1)P(=O)(O)O
|
3,416
| 10.574643
| 10.574643
| 0.295532
| -4.717577
| 0.649538
| 218.101
| 211.045
| 217.998025
| 76
| 0
| 0.524322
| -0.47754
| 0.524322
| 0.47754
| 1.285714
| 1.857143
| 2.357143
| 31.204462
| 10.187244
| 2.197573
| -2.079121
| 2.383235
| -2.005376
| 7.462981
| 0.069448
| 2.012103
| 3.082191
| 394.921423
| 10.767585
| 6.823
| 7.717428
| 6.399665
| 3.474354
| 5.00465
| 2.383176
| 3.546904
| 1.334735
| 1.769266
| 0.851045
| 1.266483
| -1.36
| 917.519095
| 10.719114
| 3.792664
| 2.845797
| 79.003724
| 9.630275
| 11.312963
| 0
| 0
| 0
| 13.792002
| 9.786823
| 9.359585
| 0
| 0
| 12.132734
| 12.132734
| 0
| 0
| 28.776683
| 13.792002
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 5.749512
| 4.523747
| 0
| 5.749512
| 7.822697
| 20.862656
| 4.565048
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 104.06
| 13.792002
| 9.359585
| 0
| 11.312963
| 0
| 0
| 24.265468
| 0
| 0
| 4.523747
| 14.893351
| 14.634717
| 0
| 27.521167
| 8.62953
| -0.295532
| -1.66446
| 5.197711
| 0
| 0
| -4.717577
| 0
| 14
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 3
| 0
| 0
| 0
| 1
| 0.8563
| 46.0734
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O
|
3,417
| 14.211981
| 14.211981
| 0.108563
| -3.616382
| 0.138702
| 562.664
| 517.304
| 562.293913
| 218
| 0
| 0.307328
| -0.547889
| 0.547889
| 0.307328
| 1.051282
| 1.74359
| 2.358974
| 31.177746
| 9.788692
| 2.421467
| -2.303152
| 2.506174
| -2.475808
| 7.594883
| -0.310161
| 3.38076
| 1.726045
| 992.284755
| 28.415638
| 23.718056
| 24.612483
| 18.614011
| 14.617397
| 16.612605
| 11.475002
| 14.078342
| 8.052199
| 10.39412
| 5.788606
| 8.091034
| -2.18
| 370,960,192.645082
| 31.349014
| 14.993248
| 9.457079
| 232.820346
| 19.537837
| 6.16191
| 0
| 19.566034
| 0
| 5.969305
| 18.67787
| 0
| 0
| 0
| 83.207155
| 43.08255
| 25.045394
| 12.011146
| 33.315797
| 25.214618
| 0
| 4.89991
| 17.753718
| 97.311295
| 18.868576
| 35.895287
| 0
| 0
| 5.106527
| 0
| 0
| 7.368828
| 53.946144
| 34.630092
| 17.753718
| 84.122058
| 30.331835
| 0
| 0
| 0
| 113.04
| 43.708395
| 24.055187
| 0
| 24.418544
| 25.304306
| 38.52493
| 16.884183
| 20.771212
| 30.331835
| 0
| 9.26061
| 25.640169
| 0
| 38.961818
| 12.014641
| 1.17026
| -1.986004
| 8.958287
| 6.880758
| 5.615342
| -3.616382
| 0.7
| 39
| 0
| 8
| 1
| 1
| 2
| 1
| 0
| 1
| 7
| 0
| 9
| 14
| 1
| 1
| 2
| 3
| 4.7866
| 148.0045
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 1
| 0
|
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3
|
3,418
| 14.227606
| 14.227606
| 0.148563
| -3.595974
| 0.125631
| 563.672
| 517.304
| 563.301189
| 218
| 0
| 0.325926
| -0.479712
| 0.479712
| 0.325926
| 1.051282
| 1.74359
| 2.358974
| 31.177746
| 9.788692
| 2.443084
| -2.295265
| 2.506406
| -2.42076
| 7.594884
| -0.168646
| 3.38076
| 1.726045
| 992.284755
| 28.415638
| 23.757021
| 24.651449
| 18.614011
| 14.63688
| 16.632087
| 11.494204
| 14.097544
| 8.065183
| 10.407104
| 5.79927
| 8.101698
| -2.18
| 370,960,192.645082
| 31.349014
| 14.993248
| 9.457079
| 232.820346
| 14.7433
| 12.203751
| 0
| 19.566034
| 0
| 11.938611
| 18.67787
| 4.794537
| 0
| 0
| 83.207155
| 43.08255
| 25.045394
| 0
| 33.315797
| 25.214618
| 0
| 4.89991
| 17.753718
| 97.311295
| 18.868576
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 7.368828
| 59.052671
| 34.630092
| 17.753718
| 84.122058
| 30.331835
| 0
| 0
| 0
| 110.21
| 37.546485
| 24.055187
| 0
| 30.580454
| 25.304306
| 38.52493
| 16.884183
| 6.923737
| 44.17931
| 0
| 9.26061
| 25.681419
| 0
| 39.170152
| 9.921408
| 1.177205
| -1.609962
| 9.095881
| 7.120973
| 5.677788
| -3.595974
| 0.7
| 39
| 1
| 8
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 1
| 9
| 14
| 1
| 1
| 2
| 3
| 6.1213
| 150.6333
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 1
| 0
|
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3
|
3,419
| 9.951157
| 9.951157
| 0.378858
| -4.4049
| 0.329394
| 136.043
| 131.003
| 135.993642
| 48
| 0
| 0.110409
| -0.808862
| 0.808862
| 0.110409
| 1.625
| 2
| 2
| 31.191096
| 10.57634
| 2.364402
| -2.262828
| 2.451899
| -2.184511
| 7.493354
| -0.315861
| 2.133054
| 2.517285
| 138.218849
| 6.361807
| 4.234907
| 5.129334
| 3.515855
| 2.18801
| 3.799852
| 1.771599
| 3.360229
| 0.990709
| 2.155631
| 0.506207
| 1.361487
| 0.11
| 74.656884
| 6.233305
| 1.544353
| 1.087914
| 46.628257
| 19.088734
| 5.845055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.5195
| 0
| 6.103966
| 19.088734
| 7.595762
| 0
| 0
| 0
| 18.872758
| 0
| 0
| 0
| 0
| 9.786823
| 0
| 0
| 7.595762
| 11.949021
| 9.301911
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 75.72
| 13.440817
| 14.351871
| 0
| 6.103966
| 0
| 0
| 0
| 6.923737
| 0
| 4.736863
| 0
| 14.34429
| 0
| 19.902315
| 0
| 0
| -1.039352
| 0
| -0.378858
| 1.548727
| -4.4049
| 1
| 8
| 0
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 5
| 1
| 0
| 1
| 1
| 1
| -1.3551
| 21.9415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(O1)P(=O)([O-])[O-]
|
3,420
| 11.299194
| 11.299194
| 0.100179
| -4.956953
| 0.140049
| 430.39
| 403.174
| 430.139269
| 162
| 0
| 0.469465
| -0.454648
| 0.469465
| 0.454648
| 1.344828
| 2.034483
| 2.655172
| 31.204464
| 9.926402
| 2.366722
| -2.312835
| 2.411857
| -2.409063
| 7.458609
| -0.141319
| 2.612847
| 2.836633
| 715.191456
| 21.916003
| 15.943149
| 16.837576
| 13.531824
| 8.850101
| 10.380398
| 6.466554
| 7.658526
| 3.818223
| 4.347332
| 2.374418
| 3.005397
| -1.84
| 1,080,895.42244
| 25.196819
| 11.992441
| 11.058092
| 168.763755
| 29.843268
| 17.808984
| 0
| 0
| 0
| 13.792002
| 4.523747
| 9.359585
| 0
| 0
| 48.608161
| 12.999757
| 18.917663
| 12.710848
| 43.726601
| 13.792002
| 0
| 0
| 0
| 43.67833
| 6.606882
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 61.595543
| 18.620196
| 0
| 19.76538
| 60.760201
| 0
| 0
| 0
| 153.75
| 37.704952
| 19.57264
| 0
| 13.027704
| 6.420822
| 0
| 43.379858
| 24.30408
| 0
| 4.523747
| 19.630214
| 21.01524
| 0
| 29.55024
| 29.370614
| -1.871813
| -0.531474
| 0
| 11.482327
| 1.164043
| -4.956953
| 0.421053
| 29
| 5
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 5
| 10
| 11
| 0
| 0
| 0
| 1
| 1.0551
| 105.4475
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O
|
3,421
| 13.304934
| 13.304934
| 0.167795
| -0.503944
| 0.554631
| 347.414
| 326.246
| 347.152144
| 132
| 0
| 0.339947
| -0.465352
| 0.465352
| 0.339947
| 0.884615
| 1.5
| 2.192308
| 16.523479
| 9.922186
| 2.264231
| -2.101928
| 2.249643
| -2.126428
| 6.160152
| 0.059671
| 2.954457
| 2.061297
| 954.773638
| 18.681434
| 15.128004
| 15.128004
| 12.524076
| 8.465761
| 8.465761
| 6.265228
| 6.265228
| 4.490971
| 4.490971
| 3.26871
| 3.26871
| -3.14
| 917,146.302474
| 17.675605
| 7.397044
| 3.309545
| 152.380994
| 9.720841
| 0
| 5.783245
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 54.597304
| 31.395199
| 16.951307
| 18.236701
| 14.325937
| 11.75255
| 0
| 4.983979
| 0
| 20.268296
| 7.109798
| 93.802417
| 0
| 0
| 0
| 0
| 0
| 0
| 23.846326
| 11.157685
| 13.847474
| 48.794188
| 54.597304
| 0
| 0
| 0
| 59.16
| 5.969305
| 9.589074
| 0
| 5.783245
| 34.499032
| 11.126903
| 7.109798
| 13.847474
| 54.597304
| 4.983979
| 4.736863
| 4.871866
| 0
| 28.580147
| 0
| 4.656776
| -0.671739
| 17.52241
| 0.651551
| 3.567847
| 1.321143
| 0.181818
| 26
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 4
| 5
| 0
| 0
| 0
| 3
| 4.23994
| 100.7287
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3
|
3,422
| 13.092338
| 13.092338
| 0.107297
| 0.107297
| 0.692396
| 303.405
| 282.237
| 303.162314
| 116
| 0
| 0.194883
| -0.361873
| 0.361873
| 0.194883
| 0.869565
| 1.521739
| 2.173913
| 16.138456
| 9.92605
| 2.197453
| -2.095947
| 2.235341
| -2.076222
| 6.113656
| 0.103234
| 2.808064
| 2.016723
| 843.533059
| 16.396977
| 13.811507
| 13.811507
| 11.075387
| 7.899265
| 7.899265
| 6.023646
| 6.023646
| 4.413952
| 4.413952
| 3.093258
| 3.093258
| -2.61
| 216,737.615586
| 15.292013
| 6.250566
| 2.97582
| 136.740985
| 4.983979
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 54.597304
| 43.882388
| 22.514759
| 0
| 4.794537
| 5.783245
| 0
| 4.983979
| 0
| 27.192033
| 0
| 93.802417
| 0
| 0
| 0
| 0
| 0
| 0
| 10.767223
| 6.420822
| 20.771212
| 43.999651
| 54.597304
| 0
| 0
| 0
| 32.86
| 0
| 4.794537
| 0
| 5.783245
| 0
| 40.062484
| 5.563451
| 0
| 63.235781
| 17.116713
| 0
| 0
| 0
| 16.367132
| 0
| 6.935444
| 0.107297
| 18.175287
| 0.768109
| 5.980065
| 0
| 0.190476
| 23
| 1
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 1
| 2
| 4
| 0
| 0
| 0
| 3
| 4.76176
| 94.1262
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(NC(=C1C(=O)C2=CC=CC=C2CC3=CC=CC=C3)C)C
|
3,423
| 13.155177
| 13.155177
| 0.044518
| -1.002846
| 0.178339
| 540.708
| 504.42
| 540.207627
| 200
| 0
| 0.329021
| -0.456048
| 0.456048
| 0.329021
| 0.944444
| 1.638889
| 2.277778
| 33.114603
| 10.018018
| 2.331845
| -2.273436
| 2.236299
| -2.569004
| 8.762876
| -0.152812
| 2.805207
| 2.552336
| 905.037625
| 26.827698
| 21.290566
| 22.923559
| 17.026984
| 12.023573
| 14.511607
| 9.23991
| 11.867109
| 5.587705
| 8.034405
| 3.501803
| 5.65813
| -2.47
| 40,867,756.332453
| 29.758328
| 14.315166
| 8.879507
| 219.508838
| 26.004017
| 29.926528
| 0
| 17.721539
| 5.90718
| 5.969305
| 19.178149
| 4.794537
| 0
| 0
| 61.434785
| 31.256391
| 11.505707
| 6.420822
| 28.709549
| 51.18582
| 0
| 21.267154
| 11.835812
| 71.689818
| 11.505707
| 23.9251
| 0
| 0
| 21.267154
| 0
| 0
| 21.587796
| 65.33322
| 28.709549
| 11.835812
| 47.460329
| 23.9251
| 0
| 0
| 0
| 142.7
| 53.827513
| 23.972686
| 0
| 29.706527
| 12.173675
| 0
| 27.663816
| 40.694706
| 6.07602
| 21.267154
| 4.736863
| 5.650603
| 0
| 65.181654
| 10.669198
| -0.044518
| -2.542464
| -2.864139
| 4.508709
| 8.659503
| 2.94812
| 0.625
| 36
| 4
| 10
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 4
| 12
| 2
| 0
| 1
| 1
| 2
| 1.4296
| 140.5378
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 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
|
CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C
|
3,424
| 9.24338
| 9.24338
| 0.32412
| -2.168009
| 0.290178
| 180.156
| 168.06
| 180.063388
| 72
| 0
| 0.218265
| -0.390659
| 0.390659
| 0.218265
| 1.333333
| 1.916667
| 2.416667
| 16.657263
| 9.975608
| 2.474188
| -2.397993
| 2.224043
| -2.62038
| 4.904072
| -0.330809
| 2.085845
| 2.705837
| 162.1173
| 9.353371
| 6.290581
| 6.290581
| 5.509854
| 3.524374
| 3.524374
| 2.816709
| 2.816709
| 1.91046
| 1.91046
| 1.030076
| 1.030076
| -0.24
| 431.769871
| 9.845034
| 3.249571
| 1.445818
| 68.642844
| 30.2695
| 18.311899
| 0
| 5.787111
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 30.2695
| 0
| 0
| 0
| 0
| 24.09901
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 62.845411
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 110.38
| 30.705892
| 5.106527
| 0
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 20.42611
| 4.555093
| 0
| 0
| 44.972431
| 0
| -2.168009
| 0
| -4.450023
| -1.159491
| 0
| 1
| 12
| 5
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 5
| 6
| 1
| 0
| 1
| 1
| 1
| -3.2198
| 36.008
| 0
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C(C(C(C(O1)(CO)O)O)O)O
|
3,425
| 4.092129
| 4.092129
| 0.883391
| 0.883391
| 0.495913
| 305.491
| 278.275
| 305.192569
| 116
| 0
| 0.18319
| -0.254256
| 0.254256
| 0.18319
| 1.047619
| 1.714286
| 2.333333
| 32.166554
| 10.066445
| 1.950694
| -2.011126
| 2.144384
| -1.826803
| 7.988107
| 0.916976
| 2.911728
| 2.187798
| 480.143315
| 15.501789
| 13.64761
| 14.464107
| 10.075387
| 7.504288
| 8.489886
| 5.561407
| 6.570114
| 3.1675
| 3.970967
| 1.865541
| 2.630192
| -1.29
| 50,786.361299
| 17.760736
| 10.438733
| 9.293164
| 132.576746
| 0
| 6.32732
| 5.156436
| 0
| 0
| 0
| 5.098682
| 4.983979
| 5.098682
| 0
| 46.709259
| 53.378235
| 5.752854
| 0
| 0
| 11.761885
| 0
| 15.181342
| 0
| 58.534672
| 5.752854
| 41.274694
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 20.934196
| 0
| 0
| 53.378235
| 46.43113
| 0
| 0
| 0
| 41.57
| 0
| 0
| 0
| 0
| 0
| 30.171755
| 23.140135
| 18.089205
| 0
| 61.104351
| 0
| 0
| 1.681522
| 4.092129
| 7.572917
| 4.344938
| 0.948705
| 0
| 13.110837
| 8.748951
| 0
| 0.529412
| 21
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 4
| 9
| 0
| 0
| 0
| 1
| 5.316
| 92.5197
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CCSC1=NC=NN1)C)C)C
|
3,426
| 5.968047
| 5.968047
| 0.147067
| 0.147067
| 0.133996
| 273.429
| 242.181
| 273.264094
| 114
| 0
| 0.185403
| -0.370153
| 0.370153
| 0.185403
| 1
| 1.684211
| 2.368421
| 14.973158
| 10.1465
| 2.005876
| -2.118409
| 1.934496
| -2.349077
| 5.750929
| 0.516487
| 2.374131
| 3.199926
| 216.123438
| 14.347089
| 11.905033
| 11.905033
| 9.163902
| 7.089477
| 7.089477
| 4.6588
| 4.6588
| 2.698717
| 2.698717
| 1.641602
| 1.641602
| -0.89
| 12,281.380114
| 18.11
| 13.539549
| 15.05178
| 116.108224
| 33.568247
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 0
| 51.862312
| 19.131354
| 0
| 0
| 5.959555
| 0
| 10.633577
| 27.927075
| 31.725127
| 39.268538
| 0
| 0
| 0
| 33.568247
| 0
| 0
| 0
| 51.269934
| 0
| 0
| 25.683286
| 4.992405
| 0
| 0
| 0
| 140.5
| 0
| 0
| 0
| 12.001395
| 6.544756
| 58.407069
| 0
| 0
| 0
| 15.625982
| 22.93467
| 0
| 0
| 3.920877
| 6.688087
| 21.84597
| 0.147067
| 0.16611
| 3.985428
| 5.246462
| 0
| 0.916667
| 19
| 10
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 6
| 7
| 13
| 0
| 0
| 0
| 0
| -1.7146
| 81.914
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 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
| 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
| 7
| 0
|
C(CC(CNCCCNCCCN)N)CN=C(N)N
|
3,427
| 8.93662
| 8.93662
| 0.64787
| -1.513889
| 0.316146
| 166.173
| 152.061
| 166.084124
| 68
| 0
| 0.110473
| -0.393579
| 0.393579
| 0.110473
| 1
| 1.454545
| 1.727273
| 16.387386
| 10.050131
| 2.266178
| -2.226227
| 2.030598
| -2.442434
| 4.773127
| -0.110271
| 1.996624
| 3.900444
| 105.145765
| 9.016508
| 6.252576
| 6.252576
| 5.002106
| 3.334622
| 3.334622
| 2.47171
| 2.47171
| 1.425449
| 1.425449
| 0.620962
| 0.620962
| -0.2
| 197.665779
| 10.8
| 4.632031
| 3.130813
| 64.53513
| 25.532637
| 18.311899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 12.710848
| 25.532637
| 0
| 0
| 0
| 0
| 31.339603
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.555384
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 101.15
| 31.022748
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 25.532637
| 0
| 0
| 0
| 43.702697
| 0
| 0
| 0
| -5.497269
| 0.627904
| 0
| 1
| 11
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 5
| 4
| 0
| 0
| 0
| 0
| -2.5578
| 36.787
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(CO)O)O)O)O
|
3,428
| 12.41046
| 12.41046
| 0.009276
| -1.004249
| 0.174199
| 458.551
| 424.279
| 458.230453
| 180
| 0
| 0.330612
| -0.478074
| 0.478074
| 0.330612
| 1.090909
| 1.727273
| 2.30303
| 16.636488
| 9.679405
| 2.71751
| -2.421274
| 2.591863
| -2.551679
| 5.821177
| -0.166196
| 3.66542
| 1.591577
| 873.071289
| 24.062267
| 19.730684
| 19.730684
| 15.714998
| 11.31216
| 11.31216
| 9.179237
| 9.179237
| 6.53126
| 6.53126
| 4.787302
| 4.787302
| -2.48
| 26,914,311.310687
| 25.148736
| 10.633164
| 6.310843
| 194.968754
| 24.053979
| 23.410034
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 48.105245
| 40.033676
| 19.261838
| 18.628754
| 33.643054
| 11.938611
| 0
| 0
| 5.917906
| 69.547677
| 13.71668
| 60.257285
| 0
| 0
| 0
| 0
| 0
| 0
| 60.275818
| 28.536526
| 5.917906
| 40.033676
| 60.257285
| 0
| 0
| 0
| 97.89
| 11.938611
| 9.589074
| 0
| 35.431907
| 13.027704
| 18.917663
| 17.725145
| 37.489898
| 0
| 26.847232
| 24.053979
| 23.756244
| 0
| 22.789264
| 8.513294
| 0.642345
| -1.447944
| 0
| 15.967947
| 6.95895
| 1.653233
| 0.538462
| 33
| 1
| 7
| 1
| 2
| 3
| 0
| 0
| 0
| 6
| 1
| 7
| 10
| 1
| 2
| 3
| 3
| 3.9154
| 123.6058
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
|
3,429
| 13.047847
| 13.047847
| 0.027025
| -1.591442
| 0.040661
| 721.838
| 662.366
| 721.38847
| 290
| 0
| 0.307179
| -0.481211
| 0.481211
| 0.307179
| 0.62
| 1.08
| 1.5
| 16.590848
| 9.868136
| 2.368505
| -2.333735
| 2.287364
| -2.417381
| 5.834831
| -0.176968
| 2.98568
| 5.981228
| 1,067.254243
| 38.551313
| 29.646829
| 29.646829
| 23.261942
| 17.344704
| 17.344704
| 13.607442
| 13.607442
| 8.611602
| 8.611602
| 5.678796
| 5.678796
| -3.34
| 9,869,597,388.74651
| 46.66
| 24.74962
| 21.006462
| 292.878091
| 50.953085
| 12.207933
| 0
| 0
| 0
| 35.815832
| 28.767223
| 0
| 0
| 0
| 46.454498
| 50.863657
| 12.462662
| 55.830998
| 73.986641
| 35.815832
| 0
| 0
| 29.405292
| 154.148124
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 108.123196
| 38.240949
| 23.671624
| 117.586452
| 0
| 0
| 0
| 0
| 288.51
| 115.814509
| 54.29986
| 0
| 25.180371
| 38.52493
| 6.420822
| 0
| 20.771212
| 6.923737
| 0
| 25.420448
| 11.404474
| 0
| 71.640646
| 67.789702
| 5.629767
| -11.976035
| -0.476165
| -3.73632
| 7.057265
| 0
| 0.823529
| 50
| 9
| 16
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 8
| 16
| 29
| 0
| 0
| 0
| 0
| 2.5642
| 177.593
| 4
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
|
3,430
| 13.032897
| 13.032897
| 0.085903
| -1.546833
| 0.043275
| 705.839
| 646.367
| 705.393556
| 284
| 0
| 0.307179
| -0.481211
| 0.481211
| 0.307179
| 0.632653
| 1.122449
| 1.571429
| 16.590788
| 9.873541
| 2.365256
| -2.331005
| 2.285819
| -2.415302
| 5.834812
| -0.176843
| 2.981508
| 5.83757
| 1,034.352572
| 37.681069
| 29.329372
| 29.329372
| 22.868095
| 17.270009
| 17.270009
| 13.425023
| 13.425023
| 8.596733
| 8.596733
| 5.584499
| 5.584499
| -3.3
| 6,905,800,785.618311
| 45.7
| 24.773889
| 21.408831
| 288.083857
| 45.846558
| 12.207933
| 0
| 0
| 0
| 35.815832
| 28.767223
| 0
| 0
| 0
| 65.716963
| 38.022014
| 12.462662
| 49.727031
| 68.880113
| 35.815832
| 0
| 0
| 29.405292
| 154.46498
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 96.912702
| 38.240949
| 23.671624
| 124.007273
| 0
| 0
| 0
| 0
| 268.28
| 109.710543
| 49.193333
| 0
| 18.759549
| 19.262465
| 38.52493
| 0
| 13.847474
| 13.847474
| 0
| 25.420448
| 11.486526
| 0
| 71.585079
| 57.021942
| 5.644629
| -11.320601
| -0.431556
| 0.202562
| 7.311418
| 0
| 0.823529
| 49
| 8
| 15
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 7
| 15
| 29
| 0
| 0
| 0
| 0
| 3.5934
| 176.2032
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
|
CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
|
3,431
| 12.169409
| 12.169409
| 0.236852
| -0.416296
| 0.72106
| 260.253
| 248.157
| 260.09094
| 98
| 0
| 0.3324
| -0.46745
| 0.46745
| 0.3324
| 1.421053
| 2.210526
| 2.894737
| 16.333459
| 10.396566
| 2.146677
| -2.060246
| 2.078891
| -2.379391
| 5.693273
| 0.486287
| 3.008289
| 2.337113
| 851.597533
| 13.56855
| 10.505543
| 10.505543
| 9.075387
| 5.762052
| 5.762052
| 4.333073
| 4.333073
| 2.989172
| 2.989172
| 2.051062
| 2.051062
| -2.57
| 34,490.029497
| 11.516453
| 3.975071
| 1.702592
| 106.670409
| 9.401129
| 17.101353
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 0
| 19.056471
| 7.047672
| 12.807919
| 4.417151
| 11.163878
| 0
| 19.102156
| 7.047672
| 13.468494
| 0
| 50.818634
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.102156
| 13.592428
| 6.923737
| 11.584652
| 32.402122
| 0
| 11.163878
| 0
| 85.82
| 5.689743
| 9.589074
| 0
| 12.104023
| 22.74853
| 4.5671
| 17.877935
| 19.056471
| 0
| 9.967957
| 4.417151
| 7.707332
| 0
| 31.23025
| 0
| -0.120508
| 1.216293
| 3.512126
| 1.537035
| 1.974102
| 1.443369
| 0.25
| 19
| 1
| 7
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 1
| 7
| 2
| 0
| 0
| 0
| 3
| 0.37302
| 68.1417
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C
|
3,432
| 11.768962
| 11.768962
| 0.19549
| -0.639065
| 0.444521
| 324.293
| 308.165
| 324.106984
| 124
| 0
| 0.433062
| -0.441483
| 0.441483
| 0.433062
| 1.391304
| 2.173913
| 2.869565
| 16.648836
| 10.279556
| 2.323437
| -2.273683
| 2.160444
| -2.413923
| 5.782295
| -0.40173
| 3.130974
| 1.541434
| 609.360845
| 16.23384
| 12.290386
| 12.290386
| 11.114194
| 7.180876
| 7.180876
| 5.178538
| 5.178538
| 3.537245
| 3.537245
| 2.405426
| 2.405426
| -2.46
| 261,749.440181
| 15.436248
| 6.751817
| 3.845125
| 130.925263
| 13.890877
| 11.027277
| 5.760247
| 0
| 0
| 11.977422
| 15.014228
| 4.794537
| 10.11032
| 0
| 0
| 6.066367
| 19.634269
| 32.039488
| 23.608725
| 18.192023
| 0
| 9.908822
| 5.101408
| 6.103966
| 39.39279
| 28.0073
| 0
| 0
| 0
| 10.678719
| 0
| 0
| 72.63673
| 9.473726
| 10.114318
| 5.760247
| 21.651293
| 0
| 0
| 0
| 110.65
| 11.016551
| 14.908855
| 0
| 17.748396
| 26.303277
| 13.089513
| 23.356247
| 0
| 0
| 10.001317
| 13.890877
| 15.47073
| 0
| 23.829255
| 15.672884
| 0
| -0.178915
| 2.638035
| 0.453714
| 3.947631
| 0
| 0.538462
| 23
| 0
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 0
| 10
| 5
| 0
| 2
| 2
| 3
| 0.6747
| 77.1904
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 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
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]
|
3,433
| 10.960082
| 10.960082
| 0.20037
| -0.651331
| 0.43331
| 225.16
| 218.104
| 225.03857
| 84
| 0
| 0.433062
| -0.446175
| 0.446175
| 0.433062
| 1.5625
| 2.375
| 2.9375
| 16.648672
| 10.475289
| 2.204987
| -2.012942
| 2.138863
| -2.168449
| 5.78052
| -0.40173
| 2.834795
| 2.050709
| 452.281189
| 11.543606
| 8.029147
| 8.029147
| 7.664704
| 4.391319
| 4.391319
| 2.915193
| 2.915193
| 1.856279
| 1.856279
| 1.126412
| 1.126412
| -2.38
| 6,605.071803
| 10.148482
| 4.007692
| 1.996627
| 89.233005
| 9.154014
| 11.530193
| 5.760247
| 0
| 0
| 11.977422
| 10.114318
| 4.794537
| 10.11032
| 0
| 0
| 6.066367
| 0
| 18.825724
| 18.871862
| 18.192023
| 0
| 5.008913
| 5.101408
| 0
| 13.151638
| 28.0073
| 0
| 0
| 0
| 10.678719
| 0
| 0
| 35.391703
| 4.736863
| 10.114318
| 5.760247
| 21.651293
| 0
| 0
| 0
| 98.18
| 11.016551
| 14.908855
| 0
| 18.251312
| 6.544756
| 5.008913
| 18.347335
| 0
| 0
| 9.83827
| 4.417151
| 9.444676
| 0
| 20.618318
| 15.179635
| 0
| -0.169585
| 2.603863
| 0.677644
| 0.645447
| 0
| 0.25
| 16
| 0
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 0
| 8
| 3
| 0
| 1
| 1
| 2
| 0.9739
| 51.0104
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 1
| 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
|
C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]
|
3,434
| 10.733388
| 10.733388
| 0.144882
| -1.300917
| 0.712278
| 252.249
| 242.169
| 252.066617
| 94
| 0
| 0.150372
| -0.541527
| 0.541527
| 0.150372
| 1.210526
| 2.105263
| 2.842105
| 16.407751
| 10.052623
| 2.053683
| -2.004617
| 2.213379
| -2.207327
| 5.899736
| -0.256497
| 2.830842
| 1.950536
| 731.490318
| 13.242276
| 9.997867
| 9.997867
| 9.220347
| 5.849402
| 5.849402
| 4.308337
| 4.308337
| 2.912934
| 2.912934
| 2.041774
| 2.041774
| -2.62
| 37,604.900838
| 11.469264
| 4.570088
| 2.329468
| 108.869779
| 14.318216
| 11.552325
| 5.760247
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 12.132734
| 41.813193
| 17.779911
| 0
| 14.318216
| 16.93855
| 0
| 4.983979
| 0
| 6.420822
| 0
| 65.67904
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 10.953284
| 6.420822
| 0
| 21.681688
| 53.20904
| 0
| 10.969244
| 0
| 66.16
| 5.969305
| 9.901065
| 0
| 5.760247
| 5.58302
| 22.933949
| 6.066367
| 12.263211
| 30.462312
| 4.983979
| 4.417151
| 5.160278
| 0
| 14.799369
| 11.497824
| 2.727597
| -1.445799
| 10.972352
| 4.28838
| 0
| 0
| 0.066667
| 19
| 0
| 4
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 0
| 4
| 3
| 0
| 0
| 0
| 3
| 1.7821
| 67.5875
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-]
|
3,435
| 10.844499
| 10.844499
| 0.033771
| -1.050917
| 0.778512
| 253.257
| 242.169
| 253.073893
| 94
| 0
| 0.371333
| -0.475373
| 0.475373
| 0.371333
| 1.210526
| 2.105263
| 2.842105
| 16.407751
| 10.052623
| 2.101154
| -2.004341
| 2.216511
| -1.907377
| 5.910812
| 0.066474
| 2.830842
| 1.950536
| 731.490318
| 13.242276
| 10.036833
| 10.036833
| 9.220347
| 5.868885
| 5.868885
| 4.326032
| 4.326032
| 2.922535
| 2.922535
| 2.046575
| 2.046575
| -2.62
| 37,604.900838
| 11.469264
| 4.570088
| 2.329468
| 108.869779
| 9.523678
| 5.58302
| 0
| 5.760247
| 0
| 5.969305
| 4.983979
| 4.794537
| 0
| 0
| 12.132734
| 41.813193
| 17.779911
| 0
| 14.318216
| 16.93855
| 0
| 4.983979
| 0
| 6.420822
| 0
| 65.67904
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 6.420822
| 0
| 21.681688
| 53.20904
| 0
| 10.969244
| 0
| 63.33
| 5.969305
| 4.794537
| 0
| 5.760247
| 5.58302
| 22.933949
| 0
| 18.329578
| 30.462312
| 4.983979
| 9.523678
| 5.222778
| 0
| 14.918745
| 9.692786
| 2.80035
| -1.084688
| 11.12908
| 4.320949
| 0
| 0
| 0.066667
| 19
| 1
| 4
| 0
| 0
| 0
| 1
| 2
| 3
| 3
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 3.1168
| 70.2163
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O
|
3,436
| 5.200509
| 5.200509
| 0.493056
| 0.493056
| 0.560914
| 97.117
| 90.061
| 97.052764
| 38
| 0
| 0.11681
| -0.468011
| 0.468011
| 0.11681
| 1.714286
| 2.571429
| 2.857143
| 16.332924
| 10.462162
| 1.840881
| -1.798103
| 1.949445
| -1.916461
| 4.958809
| 0.512108
| 2.139133
| 2.762608
| 122.636094
| 5.112884
| 3.924756
| 3.924756
| 3.431852
| 2.15697
| 2.15697
| 1.283488
| 1.283488
| 0.781286
| 0.781286
| 0.428726
| 0.428726
| -0.76
| 66.31311
| 4.400256
| 1.797156
| 0.810153
| 41.930565
| 10.150818
| 5.760247
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 0
| 12.807919
| 4.417151
| 0
| 0
| 0
| 5.733667
| 6.544756
| 0
| 24.156145
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 5.760247
| 22.813048
| 0
| 0
| 0
| 39.16
| 0
| 0
| 0
| 0
| 6.544756
| 5.760247
| 0
| 6.263163
| 12.132734
| 0
| 10.150818
| 4.857639
| 0
| 0
| 0
| 5.200509
| 0.833333
| 3.668843
| 1.613287
| 0.493056
| 0
| 0.2
| 7
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0.7383
| 26.5994
| 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
| 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
|
C1=COC(=C1)CN
|
3,437
| 12.367212
| 12.367212
| 0.019646
| -1.29787
| 0.317464
| 442.432
| 420.256
| 442.160082
| 168
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.15625
| 1.84375
| 2.46875
| 16.371849
| 10.101828
| 2.215817
| -2.192112
| 2.269536
| -2.40638
| 5.966202
| -0.140088
| 3.127636
| 1.688546
| 1,159.346634
| 23.413485
| 17.109184
| 17.109184
| 15.150775
| 9.510986
| 9.510986
| 7.107775
| 7.107775
| 4.783112
| 4.783112
| 3.143998
| 3.143998
| -4.35
| 11,371,796.05541
| 22.337788
| 9.20245
| 5.032582
| 181.385835
| 36.314239
| 11.859704
| 0
| 11.661836
| 5.90718
| 11.938611
| 9.589074
| 4.794537
| 9.967957
| 0
| 0
| 30.68629
| 36.827539
| 11.649387
| 29.013817
| 46.399099
| 0
| 15.284746
| 0
| 25.42824
| 23.414917
| 41.655534
| 0
| 0
| 21.684033
| 17.453588
| 0
| 0
| 51.116315
| 16.133831
| 0
| 28.763083
| 34.945782
| 0
| 11.099721
| 0
| 197.9
| 23.887631
| 19.490139
| 0
| 30.171297
| 17.644477
| 11.250838
| 6.263163
| 24.265468
| 11.947582
| 15.284746
| 20.991013
| 5.413492
| 0
| 44.141923
| 20.814853
| 13.576252
| -2.81252
| 5.187681
| 0.941297
| 0.409026
| 1.827996
| 0.25
| 32
| 7
| 12
| 0
| 0
| 0
| 1
| 2
| 3
| 9
| 5
| 12
| 9
| 0
| 0
| 0
| 3
| 1.0714
| 114.9376
| 2
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
3,438
| 11.349448
| 11.349448
| 0.162551
| -4.105997
| 0.768936
| 330.749
| 319.661
| 330.00772
| 112
| 0
| 0.337345
| -0.477583
| 0.477583
| 0.337345
| 1.428571
| 2.142857
| 2.666667
| 35.495694
| 10.148356
| 2.197848
| -2.111493
| 2.282903
| -2.14875
| 7.888858
| 0.069736
| 2.86901
| 2.406626
| 771.195516
| 15.620956
| 10.537628
| 12.110053
| 9.786712
| 5.646848
| 7.571132
| 4.111293
| 6.048338
| 2.642157
| 4.017734
| 1.690132
| 2.789255
| -2.03
| 47,413.253103
| 15.360571
| 5.761536
| 3.542232
| 124.922262
| 14.840467
| 10.655731
| 0
| 10.023291
| 0
| 5.969305
| 0
| 18.351308
| 0
| 0
| 11.60094
| 24.265468
| 0
| 29.08139
| 22.736013
| 33.280923
| 0
| 0
| 5.138974
| 11.44024
| 5.316789
| 46.874963
| 0
| 0
| 10.455762
| 5.687386
| 0
| 11.60094
| 19.49363
| 16.568048
| 0
| 16.118236
| 39.841266
| 5.022633
| 0
| 0
| 122.63
| 20.88808
| 13.212334
| 0
| 22.818227
| 5.760247
| 6.066367
| 12.32953
| 12.132734
| 0
| 5.316789
| 26.263592
| 27.803894
| 5.8358
| 10.791697
| 16.808307
| -0.091406
| -0.725467
| 5.512018
| 1.478366
| 0.220566
| -4.105997
| 0.083333
| 21
| 4
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 9
| 5
| 0
| 0
| 0
| 2
| 1.8907
| 75.8192
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
|
3,439
| 11.632308
| 11.632308
| 0.030398
| 0.030398
| 0.457823
| 398.554
| 372.346
| 398.144633
| 144
| 0
| 0.21371
| -0.39601
| 0.39601
| 0.21371
| 1.576923
| 2.384615
| 3
| 33.114633
| 10.223731
| 2.175455
| -2.218397
| 2.366225
| -2.215154
| 8.777274
| -0.116472
| 3.131429
| 2.04768
| 636.434044
| 18.940947
| 15.180996
| 16.813989
| 12.545244
| 8.56378
| 10.882712
| 6.046078
| 8.481686
| 4.097073
| 6.788867
| 2.554125
| 5.28962
| -1.29
| 772,223.000088
| 21.015112
| 10.760893
| 6.152568
| 161.73472
| 20.476968
| 11.642267
| 0
| 6.410095
| 0
| 0
| 4.794537
| 9.967957
| 0
| 0
| 21.587796
| 26.689118
| 47.74991
| 12.648723
| 14.637928
| 33.815754
| 0
| 14.867867
| 0
| 45.758662
| 24.700285
| 28.186875
| 0
| 0
| 5.733667
| 5.817863
| 0
| 21.587796
| 51.455073
| 16.076157
| 6.923737
| 37.574058
| 16.799019
| 0
| 0
| 0
| 101.57
| 0
| 9.901065
| 0
| 6.606882
| 36.275263
| 42.21365
| 0
| 39.608286
| 6.923737
| 9.967957
| 10.47053
| 5.63165
| 0
| 22.466
| 9.386993
| 7.437534
| 1.867302
| 0
| 5.434745
| 4.816986
| 3.292123
| 0.588235
| 26
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 2
| 9
| 10
| 0
| 1
| 1
| 2
| 2.49992
| 106.2142
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
|
3,440
| 10.463769
| 10.463769
| 0.111341
| -0.970332
| 0.769748
| 179.219
| 166.115
| 179.094629
| 70
| 0
| 0.353976
| -0.476509
| 0.476509
| 0.353976
| 1.538462
| 2.307692
| 2.769231
| 16.366351
| 10.117826
| 2.02065
| -1.984767
| 2.041674
| -1.995779
| 5.846269
| 0.069024
| 2.151491
| 2.640481
| 279.481149
| 9.681798
| 7.656047
| 7.656047
| 6.236382
| 4.419556
| 4.419556
| 2.960394
| 2.960394
| 1.86286
| 1.86286
| 1.079785
| 1.079785
| -1.38
| 912.232063
| 9.706059
| 4.598116
| 2.856781
| 77.431518
| 5.106527
| 5.693928
| 0
| 0
| 0
| 5.969305
| 0
| 9.778516
| 0
| 0
| 19.410926
| 24.471462
| 6.196844
| 0
| 9.901065
| 5.969305
| 0
| 4.983979
| 0
| 26.186202
| 0
| 29.586957
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 6.420822
| 0
| 35.817297
| 18.329578
| 0
| 0
| 0
| 50.19
| 5.969305
| 4.794537
| 0
| 5.693928
| 0
| 24.825916
| 0
| 12.263211
| 6.066367
| 11.907716
| 5.106527
| 0
| 0
| 14.295334
| 8.589279
| 1.214906
| -0.970332
| 3.374444
| 4.872314
| 2.124054
| 0
| 0.4
| 13
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 1
| 2.1224
| 49.8083
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC1=CN=C(C=C1)C(=O)O
|
3,441
| 12.617001
| 12.617001
| 0.047436
| -0.952697
| 0.247222
| 516.719
| 468.335
| 516.345089
| 208
| 0
| 0.331171
| -0.477873
| 0.477873
| 0.331171
| 1.027027
| 1.702703
| 2.297297
| 16.543093
| 9.362198
| 2.70396
| -2.68523
| 2.740445
| -2.652196
| 5.879495
| -0.233706
| 3.050269
| 1.8205
| 993.657272
| 27.499271
| 23.842042
| 23.842042
| 17.169081
| 14.299859
| 14.299859
| 13.645763
| 13.645763
| 11.568249
| 11.568249
| 9.789008
| 9.789008
| -1.66
| 81,703,040.924863
| 28.350643
| 9.821954
| 4.400684
| 222.104274
| 20.056445
| 6.103966
| 0
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 39.344073
| 110.703748
| 12.496842
| 12.207933
| 29.64552
| 11.938611
| 0
| 0
| 39.916596
| 118.144633
| 0
| 22.795334
| 0
| 0
| 0
| 0
| 0
| 0
| 45.570092
| 14.325937
| 39.916596
| 99.832733
| 22.795334
| 0
| 0
| 0
| 104.06
| 24.146543
| 24.908657
| 0
| 40.102656
| 37.174297
| 36.829496
| 6.923737
| 0
| 19.923495
| 27.694949
| 4.736863
| 5.87214
| 0
| 24.825871
| 32.877372
| 1.569063
| -0.909462
| 0
| 6.224409
| 14.457272
| 0
| 0.806452
| 37
| 3
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 6
| 5
| 4
| 0
| 4
| 4
| 5.6661
| 142.5514
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
|
CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C
|
3,442
| 6.361932
| 6.361932
| 0.289598
| -0.510378
| 0.767072
| 377.069
| 364.973
| 374.954079
| 106
| 0
| 0.137255
| -0.367083
| 0.367083
| 0.137255
| 1.45
| 2.3
| 2.9
| 79.918733
| 9.903325
| 2.427236
| -2.293271
| 2.430668
| -2.314633
| 9.092595
| -0.016852
| 3.003431
| 2.011553
| 607.668666
| 14.164926
| 10.469204
| 13.567059
| 9.588954
| 6.149642
| 7.821247
| 4.82393
| 6.962527
| 3.39767
| 4.533549
| 2.543685
| 3.779507
| -0.62
| 54,863.667389
| 14.322848
| 5.638183
| 2.723307
| 134.721883
| 4.736863
| 18.255691
| 0
| 0
| 0
| 0
| 0
| 9.665781
| 5.098682
| 0
| 45.198191
| 18.553556
| 20.435892
| 13.151638
| 4.736863
| 39.131824
| 0
| 14.764463
| 0
| 23.393803
| 6.606882
| 46.462459
| 0
| 0
| 0
| 0
| 0
| 39.131824
| 26.198519
| 16.88267
| 0
| 11.984273
| 30.853741
| 10.045267
| 0
| 0
| 39.94
| 5.601051
| 0
| 0
| 4.827174
| 23.196905
| 11.984273
| 6.32732
| 17.07549
| 12.132734
| 26.012604
| 27.938743
| 7.829809
| 15.955194
| 4.264664
| 5.387938
| 0.421119
| 0
| 5.495895
| 4.00242
| 1.198517
| 0
| 0.384615
| 20
| 0
| 4
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 0
| 7
| 3
| 0
| 1
| 1
| 3
| 3.6642
| 81.446
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
|
3,443
| 10.342176
| 10.342176
| 0.128611
| -0.875185
| 0.548247
| 139.154
| 130.082
| 139.063329
| 54
| 0
| 0.331126
| -0.477873
| 0.477873
| 0.331126
| 1.8
| 2.5
| 2.9
| 16.365806
| 10.017827
| 2.114666
| -2.092715
| 2.097656
| -2.212116
| 5.869382
| -0.132378
| 1.875714
| 2.705733
| 205.651646
| 7.560478
| 5.44932
| 5.44932
| 4.698377
| 3.061541
| 3.061541
| 2.249937
| 2.249937
| 1.386031
| 1.386031
| 0.863042
| 0.863042
| -1.09
| 178.192787
| 7.022233
| 2.662619
| 1.448107
| 58.839513
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 18.22806
| 6.420822
| 11.614945
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 12.462662
| 0
| 23.801165
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.117674
| 4.794537
| 0
| 6.420822
| 23.801165
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 6.041841
| 11.993926
| 0
| 0
| 18.22806
| 0
| 0
| 10.840195
| 0
| 0
| 10.342176
| 8.498287
| 5.856204
| -0.875185
| -0.128611
| 5.473796
| 0
| 0
| 0.285714
| 10
| 3
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 0.2846
| 37.4512
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C=CC=C1C(=O)O)N
|
3,444
| 10.576064
| 10.576064
| 0.079282
| -0.706157
| 0.673727
| 171.24
| 154.104
| 171.125929
| 70
| 0
| 0.303456
| -0.481215
| 0.481215
| 0.303456
| 1.333333
| 1.916667
| 2.333333
| 16.365345
| 9.717818
| 2.32148
| -2.341698
| 2.375879
| -2.344426
| 5.673152
| -0.139741
| 2.048449
| 2.53263
| 161.911471
| 9.027098
| 7.38256
| 7.38256
| 5.684269
| 4.603746
| 4.603746
| 3.8353
| 3.8353
| 2.873452
| 2.873452
| 2.075645
| 2.075645
| -0.57
| 491.627767
| 9.517489
| 3.895613
| 2.20583
| 72.948603
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 19.262465
| 24.80139
| 0
| 6.420822
| 9.901065
| 5.969305
| 0
| 0
| 11.148658
| 38.52493
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.620589
| 4.794537
| 5.41499
| 38.52493
| 0
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 11.835812
| 6.544756
| 25.683286
| 6.420822
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 10.576064
| 8.70649
| 5.543912
| -0.706157
| 0
| 5.769275
| 0.527083
| 0
| 0.888889
| 12
| 3
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 3
| 1
| 0
| 1
| 1
| 1.3703
| 46.8252
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)(CC(=O)O)CN
|
3,445
| 11.69327
| 11.69327
| 0.079329
| -0.397082
| 0.23447
| 321.377
| 298.193
| 321.168856
| 126
| 0
| 0.337612
| -0.462391
| 0.462391
| 0.337612
| 1.086957
| 1.782609
| 2.391304
| 16.538277
| 10.167146
| 2.080294
| -2.054403
| 2.141224
| -2.224536
| 5.891406
| -0.134039
| 2.51095
| 2.286804
| 536.761259
| 17.07914
| 13.286949
| 13.286949
| 11.024076
| 7.558508
| 7.558508
| 4.836165
| 4.836165
| 2.930529
| 2.930529
| 1.822039
| 1.822039
| -2.57
| 102,014.886796
| 18.478948
| 10.205417
| 7.845416
| 135.206063
| 20.941061
| 5.749512
| 5.959555
| 0
| 0
| 11.938611
| 9.786942
| 4.794537
| 0
| 0
| 6.420822
| 44.030849
| 12.965578
| 12.170333
| 19.0628
| 17.898165
| 0
| 0
| 16.45974
| 32.607024
| 13.151638
| 29.82892
| 0
| 5.749512
| 16.204198
| 0
| 5.749512
| 0
| 31.049804
| 9.5314
| 0
| 42.965012
| 29.257873
| 0
| 0
| 0
| 117
| 5.969305
| 9.589074
| 0
| 11.92886
| 37.306245
| 12.841643
| 0
| 31.189205
| 0
| 4.992405
| 20.941061
| 10.072664
| 0
| 27.049234
| 0
| 10.846757
| -0.221199
| 6.275253
| 2.688771
| 2.621853
| 0
| 0.4375
| 23
| 4
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 2
| 7
| 9
| 0
| 0
| 0
| 1
| 1.6025
| 87.1783
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
|
3,446
| 10.886759
| 10.886759
| 0.072685
| -0.072685
| 0.51582
| 140.142
| 132.078
| 140.058577
| 54
| 0
| 0.282921
| -0.381842
| 0.381842
| 0.282921
| 1.5
| 2.4
| 3.2
| 16.467286
| 10.122967
| 2.147026
| -2.070528
| 2.061168
| -2.250224
| 5.156335
| 0.362285
| 2.340585
| 2.546614
| 286.183077
| 6.974691
| 5.437817
| 5.437817
| 4.87701
| 3.276586
| 3.276586
| 2.361755
| 2.361755
| 1.714939
| 1.714939
| 1.168813
| 1.168813
| -1.03
| 367.471828
| 5.732166
| 1.983952
| 0.690314
| 57.197116
| 9.839884
| 0
| 5.760247
| 0
| 5.559267
| 0
| 4.794537
| 0
| 5.156663
| 0
| 0
| 12.965578
| 0
| 12.108208
| 4.523095
| 0
| 0
| 10.473452
| 0
| 12.965578
| 6.544756
| 21.677503
| 0
| 0
| 10.876055
| 0
| 0
| 0
| 11.70142
| 12.965578
| 0
| 11.323699
| 9.317632
| 0
| 0
| 0
| 58.03
| 0
| 4.794537
| 0
| 5.559267
| 6.544756
| 24.289277
| 0
| 0
| 0
| 10.473452
| 4.523095
| 4.886713
| 0
| 10.886759
| 5.410139
| 0.731713
| 0.760417
| 0
| 0.778935
| 1.545324
| 0
| 0.5
| 10
| 2
| 4
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| -0.3864
| 34.7394
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC2=C1C(=O)NO2
|
3,447
| 9.972866
| 9.972866
| 0.00838
| -0.411699
| 0.800524
| 287.359
| 266.191
| 287.152144
| 112
| 0
| 0.165676
| -0.492857
| 0.492857
| 0.165676
| 1.428571
| 2.285714
| 3.095238
| 16.527305
| 9.688584
| 2.520265
| -2.353009
| 2.550769
| -2.423748
| 5.604604
| 0.08215
| 2.722138
| 1.954441
| 612.297938
| 14.61252
| 12.503453
| 12.503453
| 10.136996
| 7.568371
| 7.568371
| 6.42788
| 6.42788
| 5.146699
| 5.146699
| 4.077317
| 4.077317
| -1.52
| 95,968.987633
| 13.164376
| 4.48557
| 1.754824
| 124.519828
| 19.480163
| 6.103966
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.218407
| 31.643069
| 18.52903
| 18.628754
| 14.580253
| 0
| 0
| 4.89991
| 0
| 37.009323
| 20.702226
| 35.411677
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 42.916596
| 11.959747
| 0
| 23.968546
| 24.284774
| 0
| 0
| 0
| 41.93
| 6.103966
| 5.106527
| 0
| 11.518957
| 6.420822
| 31.009358
| 11.126903
| 7.109798
| 12.142387
| 24.089969
| 9.473726
| 11.755412
| 0
| 2.352276
| 9.972866
| 2.48344
| 1.684276
| 4.157095
| 5.379761
| 1.955637
| 3.84257
| 0.529412
| 21
| 1
| 4
| 1
| 2
| 3
| 1
| 0
| 1
| 4
| 1
| 4
| 1
| 0
| 0
| 0
| 4
| 1.8503
| 79.8028
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
|
3,448
| 6.476818
| 6.476818
| 0.656759
| 0.656759
| 0.205822
| 510.828
| 450.348
| 510.461822
| 210
| 0
| 0.203294
| -0.48367
| 0.48367
| 0.203294
| 0.444444
| 0.722222
| 1
| 16.542292
| 10.25009
| 2.245657
| -2.36042
| 2.373256
| -2.49779
| 5.507549
| -0.922886
| 2.931359
| 3.069462
| 644.346723
| 27.081293
| 25.405038
| 25.405038
| 17.31451
| 14.881109
| 14.881109
| 10.170587
| 10.170587
| 9.438581
| 9.438581
| 5.340623
| 5.340623
| -1.5
| 52,886,409.666761
| 32.528986
| 16.364609
| 8.810361
| 223.440065
| 27.659681
| 39.454915
| 11.499024
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 74.446369
| 0
| 58.902808
| 27.659681
| 0
| 0
| 0
| 0
| 62.313635
| 98.357723
| 18.199101
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 0
| 111.806815
| 0
| 0
| 62.313635
| 18.199101
| 0
| 0
| 0
| 27.69
| 0
| 0
| 0
| 0
| 19.820646
| 109.234705
| 0
| 0
| 18.199101
| 62.313635
| 14.210589
| 22.442547
| 0
| 0
| 0
| 0
| 2.376449
| 6.101878
| 0
| 35.579127
| 0
| 0.8
| 36
| 0
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 6
| 21
| 0
| 0
| 0
| 1
| 5.4525
| 153.1782
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
|
3,449
| 14.718856
| 14.718856
| 0.054434
| -1.627825
| 0.228481
| 628.762
| 584.41
| 628.303618
| 244
| 0
| 0.330444
| -0.506257
| 0.506257
| 0.330444
| 1
| 1.695652
| 2.347826
| 16.597851
| 9.508067
| 2.80885
| -2.559819
| 2.683327
| -2.717314
| 6.1871
| -0.171392
| 3.117681
| 1.588445
| 1,726.434057
| 33.559749
| 27.998253
| 27.998253
| 21.477141
| 16.150975
| 16.150975
| 14.763043
| 14.763043
| 10.48464
| 10.48464
| 8.171986
| 8.171986
| -3.91
| 8,506,660,451.663059
| 32.047476
| 10.557598
| 4.46815
| 270.046049
| 24.423644
| 28.413038
| 22.768592
| 0
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 35.450289
| 93.225224
| 34.966294
| 11.164502
| 38.807255
| 23.611815
| 0
| 0
| 11.835812
| 109.898209
| 0
| 69.362873
| 0
| 17.248535
| 9.473726
| 0
| 17.248535
| 0
| 50.153053
| 20.746759
| 11.835812
| 102.558076
| 52.672519
| 0
| 6.07602
| 0
| 119.36
| 40.07466
| 24.596666
| 0
| 40.757552
| 41.711984
| 11.993926
| 18.572862
| 6.07602
| 52.846746
| 19.923495
| 14.210589
| 20.594265
| 0
| 40.812944
| 21.418247
| -0.952412
| -2.275389
| 0
| 13.379328
| 15.35635
| 0
| 0.5
| 46
| 2
| 8
| 3
| 3
| 6
| 1
| 0
| 1
| 7
| 2
| 8
| 8
| 1
| 1
| 2
| 7
| 7.2393
| 174.2551
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
|
3,450
| 9.89553
| 9.89553
| 0.046991
| -0.860463
| 0.5164
| 127.143
| 118.071
| 127.063329
| 50
| 0
| 0.302937
| -0.481229
| 0.481229
| 0.302937
| 1.888889
| 2.444444
| 2.777778
| 16.365136
| 10.168567
| 2.000003
| -1.975065
| 1.908657
| -2.176756
| 5.662396
| -0.136657
| 1.825885
| 3.301519
| 136.483512
| 7.276021
| 5.001726
| 5.001726
| 4.163902
| 2.600216
| 2.600216
| 1.705573
| 1.705573
| 0.883283
| 0.883283
| 0.362311
| 0.362311
| -1.01
| 78.513045
| 7.99
| 3.928595
| 4.850926
| 53.858834
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 6.42335
| 5.920434
| 6.420822
| 6.420822
| 6.041841
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 18.883484
| 0
| 0
| 0
| 12.343784
| 5.733667
| 0
| 0
| 0
| 17.117674
| 4.794537
| 12.343784
| 12.841643
| 0
| 0
| 0
| 0
| 63.32
| 12.011146
| 4.794537
| 0
| 6.420822
| 6.420822
| 0
| 0
| 0
| 0
| 5.920434
| 17.263545
| 0
| 0
| 9.89553
| 8.133733
| 5.221806
| 1.374259
| -0.415648
| 5.29032
| 0
| 0
| 0.5
| 9
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| -0.1883
| 33.6782
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
C#CC(CCC(=O)O)N
|
3,451
| 10.300549
| 10.300549
| 0.290013
| -0.694758
| 0.34841
| 278.436
| 248.196
| 278.22458
| 114
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.8
| 1.3
| 1.8
| 16.365132
| 10.150794
| 1.933636
| -1.922882
| 2.021789
| -1.923421
| 5.660251
| -0.136643
| 2.42555
| 3.315344
| 300.540083
| 14.891059
| 12.890631
| 12.890631
| 9.770056
| 7.937881
| 7.937881
| 5.02092
| 5.02092
| 3.030108
| 3.030108
| 1.82834
| 1.82834
| -1.31
| 22,676.463752
| 18.69
| 15.746529
| 16.69
| 123.830214
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 44.945751
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 71.131953
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 32.104108
| 25.683286
| 0
| 0
| 43.379858
| 5.106527
| 0
| 0
| 10.300549
| 8.484663
| 0
| -0.694758
| 0
| 23.347907
| 2.228305
| 0
| 0.611111
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 13
| 0
| 0
| 0
| 0
| 5.6605
| 86.8998
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCC=CCC=CCC=CCCCCC(=O)O
|
3,452
| 11.455588
| 11.455588
| 0.015556
| -0.686707
| 0.485493
| 255.234
| 242.13
| 255.096754
| 98
| 0
| 0.302124
| -0.393581
| 0.393581
| 0.302124
| 1.5
| 2.222222
| 2.888889
| 16.517076
| 10.40266
| 2.106533
| -2.125455
| 2.066172
| -2.230685
| 5.697982
| -0.048801
| 2.738082
| 2.265208
| 588.145787
| 13.120956
| 9.405936
| 9.405936
| 8.651397
| 5.193182
| 5.193182
| 3.62169
| 3.62169
| 2.365374
| 2.365374
| 1.428192
| 1.428192
| -1.97
| 15,234.685476
| 12.485967
| 5.1235
| 2.321842
| 100.854337
| 25.667564
| 18.48196
| 5.516701
| 5.948339
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 0
| 0
| 0
| 0
| 19.541084
| 14.949918
| 17.112217
| 0
| 19.519035
| 0
| 12.834783
| 18.947431
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 0
| 49.04982
| 11.46768
| 0
| 0
| 11.121857
| 0
| 11.163878
| 0
| 139.28
| 11.663233
| 4.794537
| 0
| 31.409621
| 5.647177
| 0
| 10.89442
| 0
| 0
| 14.951936
| 20.683585
| 6.705516
| 0
| 21.554369
| 17.716929
| 5.432806
| -0.018411
| 0
| 0.697713
| -0.588921
| 0
| 0.444444
| 18
| 5
| 9
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 4
| 9
| 5
| 0
| 0
| 0
| 2
| -1.9709
| 61.6057
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N
|
3,453
| 13.394919
| 13.394919
| 0.279402
| -0.342152
| 0.415758
| 450.573
| 418.317
| 450.24827
| 174
| 0
| 0.122731
| -0.367459
| 0.367459
| 0.122731
| 0.666667
| 1.181818
| 1.727273
| 19.143522
| 10.01111
| 2.186851
| -2.34539
| 2.262844
| -2.470734
| 5.301852
| 0.045093
| 2.849565
| 1.222913
| 909.952256
| 22.882258
| 19.005469
| 19.005469
| 16.169836
| 11.78403
| 11.78403
| 8.626367
| 8.626367
| 6.285071
| 6.285071
| 4.347672
| 4.347672
| -2.6
| 40,631,782.526397
| 23.554577
| 12.028683
| 7.191656
| 195.153465
| 9.636773
| 17.738408
| 0
| 0
| 0
| 0
| 4.89991
| 8.78083
| 0
| 0
| 54.597304
| 60.342222
| 32.723782
| 6.606882
| 13.517693
| 0
| 0
| 9.799819
| 0
| 18.94561
| 45.87542
| 107.187568
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 55.67524
| 11.157685
| 11.634442
| 29.215142
| 78.862772
| 0
| 0
| 0
| 15.71
| 0
| 8.78083
| 0
| 17.738408
| 6.606882
| 56.816263
| 36.249741
| 24.265468
| 0
| 40.131655
| 4.736863
| 33.027116
| 0
| 4.972431
| 0
| 3.141329
| -0.558805
| 23.348358
| 1.970544
| 6.765693
| 0
| 0.357143
| 33
| 0
| 3
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 0
| 5
| 10
| 0
| 1
| 1
| 4
| 5.3212
| 128.238
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
|
3,454
| 6.402434
| 6.402434
| 0.001551
| 0.001551
| 0.462049
| 414.593
| 380.321
| 414.267114
| 162
| 0
| 0.107596
| -0.367459
| 0.367459
| 0.107596
| 0.612903
| 1.096774
| 1.645161
| 16.486945
| 10.014658
| 2.18112
| -2.345363
| 2.252397
| -2.470728
| 5.294173
| 0.045144
| 2.845004
| 1.190129
| 821.788787
| 21.141771
| 18.404241
| 18.404241
| 15.382143
| 11.584698
| 11.584698
| 8.344631
| 8.344631
| 6.144206
| 6.144206
| 4.328189
| 4.328189
| -2.46
| 20,221,835.499695
| 21.759979
| 11.80316
| 6.76265
| 186.822394
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 90.995506
| 36.076754
| 32.723782
| 6.606882
| 4.736863
| 0
| 0
| 9.799819
| 0
| 18.94561
| 45.87542
| 107.685861
| 0
| 0
| 0
| 0
| 0
| 0
| 55.67524
| 11.157685
| 0
| 29.215142
| 90.995506
| 0
| 0
| 0
| 15.71
| 0
| 0
| 0
| 6.103966
| 0
| 39.330664
| 36.076754
| 0
| 0
| 100.795325
| 4.736863
| 6.402434
| 0
| 5.150577
| 0
| 3.887539
| 0
| 31.937591
| 2.416443
| 7.53875
| 0
| 0.357143
| 31
| 0
| 3
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 0
| 3
| 10
| 0
| 1
| 1
| 4
| 5.043
| 128.322
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
|
3,455
| 12.342713
| 12.342713
| 0.016789
| -0.419236
| 0.885606
| 330.428
| 304.22
| 330.194343
| 130
| 0
| 0.32996
| -0.360881
| 0.360881
| 0.32996
| 1.125
| 1.75
| 2.291667
| 16.485393
| 9.96301
| 2.17845
| -2.182244
| 2.192009
| -2.363526
| 5.336
| 0.082096
| 2.445391
| 2.63097
| 811.231149
| 17.853007
| 15.10268
| 15.10268
| 11.328606
| 8.33868
| 8.33868
| 6.497014
| 6.497014
| 4.001867
| 4.001867
| 3.100542
| 3.100542
| -2.14
| 153,978.912548
| 18.202302
| 7.619697
| 4.031477
| 141.858833
| 4.736863
| 6.730817
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 43.173479
| 32.252569
| 24.285083
| 0
| 4.736863
| 0
| 0
| 9.551078
| 0
| 53.68823
| 6.606882
| 66.98492
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 16.15796
| 17.888501
| 13.847474
| 54.636852
| 27.788176
| 0
| 0
| 0
| 64.09
| 5.689743
| 9.589074
| 0
| 18.20799
| 18.591155
| 11.257379
| 15.694003
| 0
| 34.618686
| 23.18308
| 4.736863
| 6.981321
| 0
| 27.054154
| 0
| 4.077726
| 0.016789
| 6.291185
| 0.530027
| 10.548796
| 0
| 0.473684
| 24
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 5
| 6
| 0
| 0
| 0
| 2
| 2.86164
| 95.7597
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C
|
3,456
| 13.243262
| 13.243262
| 0.006395
| -0.85345
| 0.450351
| 482.573
| 448.301
| 482.230453
| 188
| 0
| 0.338528
| -0.472189
| 0.472189
| 0.338528
| 1.085714
| 1.828571
| 2.485714
| 16.673436
| 9.3548
| 2.880066
| -2.681846
| 2.793671
| -2.723177
| 5.954949
| -0.251293
| 3.350508
| 1.552631
| 1,150.02158
| 25.181434
| 21.252561
| 21.252561
| 16.33686
| 12.650998
| 12.650998
| 12.570231
| 12.570231
| 10.841918
| 10.841918
| 9.200602
| 9.200602
| -2.41
| 73,298,782.20345
| 23.016483
| 6.666387
| 2.480813
| 205.090786
| 18.62774
| 17.808984
| 11.887211
| 0
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 40.694706
| 48.655655
| 28.73216
| 12.526326
| 33.011351
| 17.721856
| 0
| 0
| 33.495774
| 84.717838
| 0
| 36.308185
| 0
| 0
| 0
| 0
| 0
| 0
| 35.530839
| 28.5942
| 33.495774
| 72.472306
| 35.161884
| 0
| 0
| 0
| 95.34
| 40.157921
| 14.383612
| 0
| 34.972658
| 6.420822
| 18.405095
| 6.923737
| 18.602346
| 19.913841
| 26.847232
| 18.62774
| 23.954465
| 0
| 38.62283
| 0
| -2.146957
| -0.603355
| 1.841067
| 7.456665
| 11.958617
| 0
| 0.678571
| 35
| 0
| 7
| 3
| 2
| 5
| 0
| 1
| 1
| 7
| 0
| 7
| 2
| 2
| 2
| 4
| 6
| 4.5607
| 123.779
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 2
| 3
| 1
| 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
|
CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C
|
3,457
| 11.856557
| 11.856557
| 0.113508
| -0.113508
| 0.215916
| 400.647
| 356.295
| 400.334131
| 164
| 0
| 0.30591
| -0.461425
| 0.461425
| 0.30591
| 0.551724
| 0.931034
| 1.37931
| 16.532116
| 10.05638
| 2.005565
| -2.035382
| 2.122726
| -2.036196
| 5.691457
| -0.14181
| 2.606802
| 3.989072
| 618.923238
| 22.070703
| 20.067209
| 20.067209
| 13.701285
| 11.095754
| 11.095754
| 8.552093
| 8.552093
| 4.731373
| 4.731373
| 2.814915
| 2.814915
| -1.83
| 1,001,324.952165
| 27.17
| 17.064617
| 19.265635
| 180.054798
| 4.736863
| 6.606882
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 52.169603
| 99.487932
| 6.420822
| 0
| 9.5314
| 5.969305
| 0
| 0
| 0
| 99.832733
| 6.606882
| 58.245623
| 0
| 0
| 0
| 0
| 0
| 0
| 12.576187
| 9.5314
| 0
| 99.832733
| 58.245623
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 13.027704
| 44.945751
| 27.865523
| 0
| 6.07602
| 72.770241
| 4.736863
| 5.314601
| 0
| 11.856557
| 0
| 6.817976
| -0.113508
| 0
| 18.760432
| 15.363943
| 0
| 0.592593
| 29
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 14
| 0
| 0
| 0
| 0
| 8.4217
| 128.028
| 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
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C
|
3,458
| 13.325348
| 13.325348
| 0.080112
| -1.002013
| 0.345972
| 560.644
| 520.324
| 560.273381
| 220
| 0
| 0.404704
| -0.492234
| 0.492234
| 0.404704
| 1.1
| 1.775
| 2.35
| 16.577932
| 9.852318
| 2.335696
| -2.29484
| 2.291395
| -2.369562
| 6.226466
| -0.120473
| 2.896145
| 2.600672
| 1,148.146901
| 30.145535
| 24.055617
| 24.055617
| 18.835044
| 12.963178
| 12.963178
| 10.089243
| 10.089243
| 6.947392
| 6.947392
| 4.782061
| 4.782061
| -3.54
| 247,236,888.412171
| 32.670711
| 14.733685
| 8.231772
| 234.282209
| 35.104435
| 6.103966
| 11.863131
| 11.56649
| 5.90718
| 6.09324
| 14.383612
| 4.794537
| 0
| 0
| 38.151555
| 38.180128
| 37.35973
| 25.01477
| 43.232128
| 23.56691
| 0
| 5.316789
| 17.56948
| 64.952458
| 21.329393
| 58.555618
| 0
| 0
| 11.050456
| 4.794537
| 0
| 0
| 74.418695
| 33.331063
| 11.835812
| 40.536592
| 58.555618
| 0
| 0
| 0
| 163.48
| 53.900681
| 24.284676
| 0
| 34.941141
| 11.993926
| 6.07602
| 34.32915
| 32.075535
| 6.923737
| 5.316789
| 24.681119
| 21.732328
| 0
| 50.61022
| 13.672375
| 6.123157
| -2.387289
| 0
| 3.614093
| 6.92142
| 4.213696
| 0.517241
| 40
| 4
| 11
| 1
| 1
| 2
| 0
| 0
| 0
| 9
| 3
| 11
| 4
| 0
| 0
| 0
| 2
| 2.4084
| 146.5479
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 3
| 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
|
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
|
3,459
| 13.700872
| 13.700872
| 0.114056
| -3.713275
| 0.612087
| 263.2
| 252.112
| 263.071762
| 100
| 0
| 0.351314
| -0.393564
| 0.393564
| 0.351314
| 1.611111
| 2.277778
| 2.777778
| 19.285892
| 10.11326
| 2.589833
| -2.203523
| 2.413683
| -2.413506
| 5.233434
| -0.140488
| 2.518362
| 2.419122
| 506.83127
| 13.499636
| 9.032488
| 9.032488
| 8.374246
| 5.044753
| 5.044753
| 3.871088
| 3.871088
| 2.663558
| 2.663558
| 1.722862
| 1.722862
| -1.58
| 10,211.95767
| 12.866061
| 4.264617
| 1.854653
| 99.434046
| 20.683585
| 11.921829
| 6.103966
| 6.227901
| 0
| 11.612273
| 4.5671
| 4.794537
| 13.764809
| 0
| 0
| 6.066367
| 6.196844
| 6.606882
| 23.730748
| 5.817863
| 0
| 9.551078
| 0
| 24.358363
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 14.598693
| 0
| 0
| 44.501477
| 4.736863
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 110.6
| 36.654988
| 18.681895
| 0
| 5.817863
| 4.5671
| 12.263211
| 0
| 0
| 0
| 4.983979
| 15.577058
| 32.701818
| 0
| 14.718198
| 18.103878
| 4.209689
| -3.827331
| 1.152275
| -4.6879
| -0.787293
| 0
| 0.555556
| 18
| 4
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 9
| 2
| 0
| 1
| 1
| 2
| -1.2886
| 54.859
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
|
3,460
| 12.294553
| 12.294553
| 0.103691
| -0.667663
| 0.226382
| 394.552
| 356.248
| 394.271924
| 160
| 0
| 0.329639
| -0.465859
| 0.465859
| 0.329639
| 1.321429
| 2.035714
| 2.678571
| 16.522566
| 9.800991
| 2.39319
| -2.288085
| 2.352971
| -2.27947
| 5.84279
| -0.134427
| 2.925879
| 2.571428
| 549.195937
| 21.15649
| 17.894828
| 17.894828
| 13.223581
| 10.542002
| 10.542002
| 8.553486
| 8.553486
| 5.8148
| 5.8148
| 3.740562
| 3.740562
| -1.46
| 976,275.131259
| 24.577679
| 12.176856
| 7.880513
| 169.407997
| 14.949918
| 5.783245
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 58.261737
| 31.098277
| 24.332654
| 19.31773
| 24.538992
| 11.75255
| 0
| 0
| 17.250803
| 84.345717
| 7.109798
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 41.283335
| 14.325937
| 17.250803
| 72.137785
| 24.30408
| 0
| 0
| 0
| 83.83
| 12.207933
| 19.802129
| 0
| 35.424174
| 6.420822
| 38.52493
| 13.185818
| 12.15204
| 19.923495
| 11.6606
| 0
| 4.543324
| 0
| 23.316331
| 20.841566
| -0.22069
| -0.677569
| 0
| 12.036033
| 6.23123
| 1.346441
| 0.73913
| 28
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 2
| 5
| 12
| 1
| 0
| 1
| 1
| 3.9756
| 110.6876
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O
|
3,461
| 10.943173
| 10.943173
| 0.556551
| -0.755337
| 0.784956
| 250.338
| 228.162
| 250.156895
| 100
| 0
| 0.308564
| -0.493312
| 0.493312
| 0.308564
| 1.333333
| 2
| 2.611111
| 16.477326
| 9.881755
| 2.256622
| -2.185496
| 2.234718
| -2.236545
| 5.729529
| -0.146895
| 2.283635
| 2.428744
| 421.746933
| 13.759149
| 11.617081
| 11.617081
| 8.326204
| 6.262117
| 6.262117
| 5.410002
| 5.410002
| 3.126284
| 3.126284
| 1.66598
| 1.66598
| -1.51
| 6,869.17287
| 14.550643
| 5.894163
| 4.058379
| 108.785183
| 9.84339
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 57.729862
| 0
| 12.021872
| 14.637928
| 5.969305
| 0
| 0
| 5.41499
| 40.536592
| 6.606882
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 17.682715
| 4.794537
| 19.262465
| 37.816021
| 18.199101
| 0
| 0
| 0
| 46.53
| 11.384296
| 4.794537
| 0
| 0
| 13.027704
| 17.733785
| 5.563451
| 13.847474
| 25.980209
| 6.066367
| 9.84339
| 5.69982
| 0
| 10.943173
| 8.997308
| 1.601785
| 0.136451
| 6.096485
| 1.360991
| 8.080654
| 0
| 0.533333
| 18
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 6
| 0
| 0
| 0
| 1
| 3.57324
| 72.0618
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
|
3,462
| 10.59367
| 10.59367
| 0.068787
| -1.146204
| 0.249843
| 235.265
| 222.161
| 235.062677
| 86
| 0
| 0.316716
| -0.481189
| 0.481189
| 0.316716
| 1.333333
| 1.933333
| 2.333333
| 32.16662
| 10.298099
| 2.202736
| -2.073251
| 2.142597
| -2.237863
| 8.001558
| -0.142475
| 2.084644
| 3.918174
| 264.960912
| 11.844935
| 7.919757
| 8.736253
| 6.930428
| 4.047501
| 5.096256
| 2.602119
| 3.912737
| 1.340154
| 2.5291
| 0.745829
| 1.630049
| -1.44
| 1,213.262603
| 13.56
| 6.93244
| 7.617248
| 90.538629
| 21.68039
| 5.249938
| 5.959555
| 0
| 0
| 11.938611
| 14.581479
| 0
| 0
| 11.761885
| 0
| 0
| 5.752854
| 12.965578
| 19.802129
| 29.66005
| 0
| 0
| 16.45974
| 11.67076
| 12.29761
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 11.761885
| 45.658768
| 9.589074
| 0
| 6.420822
| 4.992405
| 0
| 0
| 0
| 139
| 23.60937
| 9.589074
| 0
| 12.504311
| 5.752854
| 11.761885
| 0
| 0
| 0
| 4.992405
| 21.68039
| 0
| 1.001389
| 24.55058
| 16.133209
| 10.115801
| -1.993658
| 0
| -0.41486
| 0.274205
| 0
| 0.571429
| 15
| 6
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 8
| 7
| 0
| 0
| 0
| 0
| -1.0791
| 56.8114
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CSC(CC(=O)O)C(=O)O)N=C(N)N
|
3,463
| 11.552219
| 11.552219
| 0.054137
| -1.41085
| 0.133954
| 566.693
| 516.293
| 566.352694
| 230
| 0
| 0.185821
| -0.390606
| 0.390606
| 0.185821
| 1.025641
| 1.641026
| 2.205128
| 16.709471
| 9.641138
| 2.602419
| -2.567885
| 2.42808
| -2.761492
| 5.12901
| -0.335417
| 2.845348
| 1.726687
| 836.675025
| 29.714814
| 23.727606
| 23.727606
| 17.835894
| 13.480137
| 13.480137
| 12.495643
| 12.495643
| 9.494751
| 9.494751
| 5.963706
| 5.963706
| -0.56
| 119,760,319.189219
| 32.948281
| 11.609299
| 5.878407
| 229.269486
| 72.104407
| 35.617967
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.08718
| 17.498672
| 49.713311
| 49.586616
| 0
| 0
| 5.316789
| 23.118908
| 124.420933
| 26.868318
| 0
| 0
| 0
| 22.517791
| 0
| 0
| 0
| 140.888907
| 18.947452
| 5.917906
| 41.039508
| 0
| 0
| 0
| 0
| 248.39
| 89.299331
| 30.639164
| 0
| 26.241468
| 0
| 0
| 6.923737
| 34.742621
| 0
| 5.316789
| 36.148454
| 23.484025
| 0
| 0
| 66.785753
| 14.122991
| -0.690078
| -1.710595
| -9.150259
| 7.712474
| 1.612355
| 1
| 39
| 13
| 14
| 1
| 2
| 3
| 0
| 0
| 0
| 14
| 10
| 14
| 8
| 1
| 2
| 3
| 3
| -4.1526
| 139.1567
| 0
| 6
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C1C(C(C(C(O1)COCC2C(C(C(CC2(C)N)N)(C)OC3C(C(C(CO3)(C)O)(C)NC)O)O)N)O)O)O
|
3,464
| 11.278545
| 11.278545
| 0.078866
| -0.406913
| 0.631706
| 270.24
| 260.16
| 270.052823
| 100
| 0
| 0.185585
| -0.507966
| 0.507966
| 0.185585
| 0.95
| 1.65
| 2.35
| 16.338912
| 10.008448
| 2.196393
| -2.119054
| 2.430809
| -1.988212
| 5.82772
| 0.442319
| 2.394221
| 2.288868
| 801.654122
| 14.275656
| 10.199589
| 10.199589
| 9.558551
| 5.829514
| 5.829514
| 4.360393
| 4.360393
| 3.028847
| 3.028847
| 2.065781
| 2.065781
| -2.95
| 39,600.415362
| 12.102762
| 4.307802
| 1.852184
| 112.873657
| 19.736733
| 34.835397
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 17.696186
| 12.132734
| 5.563451
| 19.736733
| 0
| 0
| 0
| 0
| 0
| 0
| 52.884693
| 0
| 39.699137
| 5.42879
| 0
| 17.248535
| 0
| 15.319582
| 0
| 0
| 0
| 51.873054
| 0
| 22.450602
| 0
| 90.9
| 5.42879
| 20.114119
| 0
| 28.572234
| 11.126903
| 6.066367
| 24.462264
| 12.132734
| 0
| 0
| 4.417151
| 5.287427
| 0
| 11.278545
| 29.306382
| 0.633062
| -0.316057
| 8.349403
| 1.294571
| 0
| 0
| 0
| 20
| 3
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 3
| 5
| 1
| 0
| 0
| 0
| 3
| 2.5284
| 72.0304
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 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(=CC=C1C2=COC3=CC(=O)C=C(C3=C2O)O)O
|
3,465
| 11.129478
| 11.129478
| 0.061971
| -1.286897
| 0.181598
| 477.603
| 434.259
| 477.316249
| 194
| 0
| 0.185232
| -0.387562
| 0.387562
| 0.185232
| 0.969697
| 1.575758
| 2.151515
| 16.713202
| 9.837053
| 2.504827
| -2.48158
| 2.313476
| -2.683726
| 5.015799
| -0.30689
| 2.756468
| 1.684741
| 631.810946
| 24.499271
| 19.963315
| 19.963315
| 15.494438
| 11.775184
| 11.775184
| 9.910387
| 9.910387
| 7.241262
| 7.241262
| 5.035047
| 5.035047
| -0.48
| 12,965,995.530691
| 27.113238
| 11.061233
| 5.850382
| 194.976878
| 62.101614
| 30.016916
| 12.580053
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 47.205283
| 18.125522
| 24.79453
| 34.267034
| 0
| 0
| 10.633577
| 17.201002
| 112.02008
| 20.702226
| 0
| 0
| 0
| 27.83458
| 0
| 0
| 0
| 114.931948
| 18.947452
| 0
| 33.109939
| 0
| 0
| 0
| 0
| 199.73
| 60.722492
| 15.319582
| 0
| 24.79453
| 12.841643
| 6.420822
| 0
| 13.971409
| 13.971409
| 10.633577
| 36.148454
| 23.720992
| 0
| 0
| 38.340014
| 17.507356
| 0
| -2.111819
| -4.221865
| 3.522557
| 3.492765
| 1
| 33
| 11
| 12
| 1
| 2
| 3
| 0
| 0
| 0
| 12
| 8
| 12
| 7
| 1
| 2
| 3
| 3
| -3.3275
| 119.931
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC
|
3,466
| 2.21268
| 2.21268
| 1.202788
| 1.202788
| 0.733208
| 372.536
| 342.296
| 372.243424
| 144
| 0
| 0.198959
| -0.377661
| 0.377661
| 0.198959
| 0.607143
| 1
| 1.321429
| 15.060309
| 9.902444
| 2.132844
| -2.176335
| 2.313259
| -2.101943
| 6.035171
| -0.462275
| 2.691668
| 2.119468
| 878.357478
| 20.258784
| 17.769844
| 17.769844
| 13.363081
| 9.568204
| 9.568204
| 7.698904
| 7.698904
| 5.017133
| 5.017133
| 3.278718
| 3.278718
| -3.07
| 1,891,833.524612
| 19.68498
| 8.301986
| 4.25142
| 168.783066
| 9.799819
| 14.095344
| 5.711685
| 0
| 0
| 0
| 0
| 4.575526
| 0
| 0
| 24.265468
| 58.690621
| 51.717501
| 0
| 4.575526
| 22.659562
| 0
| 0
| 0
| 0
| 52.085851
| 89.535024
| 0
| 0
| 9.799819
| 11.374773
| 0
| 0
| 52.573243
| 0
| 0
| 11.126903
| 78.408122
| 0
| 5.573105
| 0
| 9.49
| 0
| 0
| 0
| 0
| 0
| 0
| 39.35957
| 0
| 0
| 129.496394
| 0
| 2.126198
| 0
| 4.252396
| 0
| 8.528121
| 0
| 17.563866
| 8.781933
| 0
| 12.414152
| 0.24
| 28
| 0
| 3
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 4
| 0
| 0
| 0
| 3
| 4.4596
| 122.9554
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
|
3,467
| 10.30287
| 10.30287
| 0.18037
| -1.26537
| 0.522491
| 154.121
| 148.073
| 154.026609
| 58
| 0
| 0.33911
| -0.507935
| 0.507935
| 0.33911
| 1.272727
| 1.909091
| 2.363636
| 16.367948
| 10.171692
| 2.083204
| -1.976354
| 2.208432
| -1.950804
| 5.906618
| 0.069299
| 1.936151
| 3.232209
| 292.49209
| 8.430721
| 5.48194
| 5.48194
| 5.109061
| 2.862978
| 2.862978
| 2.006605
| 2.006605
| 1.210545
| 1.210545
| 0.695328
| 0.695328
| -1.71
| 267.18881
| 7.397643
| 2.494363
| 1.402946
| 62.340569
| 15.319582
| 17.062475
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 0
| 0
| 20.114119
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.288887
| 0
| 0
| 10.357989
| 18.199101
| 0
| 0
| 0
| 77.76
| 5.969305
| 4.794537
| 0
| 17.062475
| 0
| 12.132734
| 6.066367
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 10.30287
| 26.144352
| -0.300926
| -1.797315
| 3.317685
| 0
| 0
| 0
| 0
| 11
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 1
| 0.796
| 36.7309
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1O)C(=O)O)O
|
3,468
| 4.106478
| 4.106478
| 0.681852
| 0.681852
| 0.525112
| 204.357
| 180.165
| 204.187801
| 84
| 0
| -0.017096
| -0.099849
| 0.099849
| 0.017096
| 1.2
| 1.866667
| 2.533333
| 14.143949
| 9.888129
| 2.088694
| -2.16774
| 2.247154
| -2.015496
| 5.092552
| 0.561831
| 2.164765
| 2.698054
| 278.413436
| 11.259149
| 10.474691
| 10.474691
| 7.092224
| 6.059679
| 6.059679
| 4.957282
| 4.957282
| 3.366365
| 3.366365
| 2.061144
| 2.061144
| -0.78
| 1,939.629222
| 12.290323
| 5.946715
| 4.505162
| 94.7738
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.450289
| 58.793226
| 0
| 0
| 0
| 0
| 0
| 0
| 5.917906
| 52.87532
| 0
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.917906
| 52.87532
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.917906
| 0
| 43.250317
| 5.573105
| 0
| 39.502187
| 0
| 0
| 0
| 0
| 0
| 4.426457
| 0.681852
| 0
| 10.942902
| 10.782123
| 0
| 0.6
| 15
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 5.0354
| 68.903
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CCCC(=CCC(CC1)C(=C)C)C
|
3,469
| 12.993892
| 12.993892
| 0.036527
| -0.939899
| 0.420418
| 414.586
| 376.282
| 414.27701
| 166
| 0
| 0.306296
| -0.450438
| 0.450438
| 0.306296
| 1.066667
| 1.866667
| 2.6
| 16.559967
| 9.499977
| 2.663124
| -2.55296
| 2.655898
| -2.572221
| 5.91174
| -0.187411
| 3.009034
| 1.55955
| 752.132556
| 21.518297
| 19.005026
| 19.005026
| 14.320335
| 12.283188
| 12.283188
| 10.612807
| 10.612807
| 9.260895
| 9.260895
| 7.761485
| 7.761485
| -1.45
| 6,086,433.415638
| 21.769607
| 8.238956
| 3.385533
| 180.747988
| 4.736863
| 0
| 17.167541
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 32.262222
| 88.037954
| 18.256634
| 0
| 19.120475
| 17.535795
| 0
| 0
| 29.086615
| 103.422122
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 23.136846
| 19.120475
| 29.086615
| 97.821071
| 11.649125
| 0
| 0
| 0
| 60.44
| 5.601051
| 14.383612
| 0
| 17.167541
| 48.717334
| 57.787395
| 5.573105
| 6.923737
| 6.07602
| 13.847474
| 4.736863
| 6.135382
| 0
| 37.587912
| 0
| 0.185879
| 2.332918
| 0
| 12.770505
| 5.987403
| 0
| 0.807692
| 30
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 4
| 6
| 3
| 0
| 3
| 4
| 5.5795
| 115.739
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C(=O)C
|
3,470
| 10.52787
| 10.52787
| 0.076667
| -0.381559
| 0.565737
| 145.545
| 141.513
| 144.993056
| 48
| 0
| 0.203454
| -0.494482
| 0.494482
| 0.203454
| 1.666667
| 2.333333
| 2.777778
| 35.495691
| 10.461095
| 1.930441
| -1.880819
| 2.017703
| -1.976682
| 6.298757
| 0.452652
| 1.796568
| 3.34264
| 267.905659
| 6.853371
| 4.388127
| 5.144056
| 4.198377
| 2.271414
| 2.649378
| 1.530442
| 1.937642
| 0.849977
| 1.145347
| 0.443218
| 0.552326
| -0.96
| 104.200919
| 6.164378
| 2.107213
| 1.233618
| 55.910073
| 10.090506
| 5.022633
| 5.879988
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 11.60094
| 0
| 12.263211
| 0
| 5.106527
| 11.60094
| 0
| 4.983979
| 0
| 0
| 0
| 27.509172
| 0
| 5.879988
| 5.42879
| 0
| 5.879988
| 11.60094
| 10.090506
| 0
| 0
| 0
| 17.057748
| 5.022633
| 0
| 0
| 53.09
| 0
| 4.794537
| 0
| 16.331412
| 0
| 6.066367
| 6.196844
| 0
| 0
| 4.983979
| 16.707467
| 0
| 5.325787
| 12.891852
| 8.699969
| -0.381559
| -0.176481
| 1.016204
| 1.23534
| 0
| 0
| 0
| 9
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 0.7339
| 33.7375
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(NC=C(C1=O)Cl)O
|
3,471
| 11.840251
| 11.840251
| 0.075037
| -0.515367
| 0.65013
| 294.391
| 268.183
| 294.183109
| 118
| 0
| 0.160249
| -0.504255
| 0.504255
| 0.160249
| 1.333333
| 2.095238
| 2.761905
| 16.474047
| 10.00862
| 2.110889
| -2.0967
| 2.26363
| -2.134546
| 5.786586
| -0.120519
| 2.463027
| 2.353031
| 442.41629
| 15.664926
| 12.970072
| 12.970072
| 10.062081
| 7.6206
| 7.6206
| 5.398606
| 5.398606
| 3.540844
| 3.540844
| 2.25819
| 2.25819
| -1.55
| 39,494.631088
| 17.501414
| 9.397872
| 6.625879
| 126.309301
| 14.949918
| 5.783245
| 11.499024
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 32.252569
| 30.537829
| 12.841643
| 13.213764
| 19.744455
| 5.783245
| 0
| 0
| 0
| 57.973455
| 7.109798
| 23.762553
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 29.210064
| 11.215359
| 0
| 51.012118
| 18.199101
| 0
| 0
| 0
| 66.76
| 6.103966
| 15.007592
| 0
| 17.953578
| 25.011977
| 24.825916
| 7.109798
| 18.199101
| 0
| 6.923737
| 4.736863
| 5.036974
| 0
| 11.840251
| 19.297158
| 0.94303
| 0.587512
| 5.084661
| 4.599195
| 2.114545
| 1.496672
| 0.588235
| 21
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 4
| 10
| 0
| 0
| 0
| 1
| 3.2338
| 82.7526
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 1
| 0
|
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
|
3,472
| 12.299581
| 12.299581
| 0.277426
| -1.10374
| 0.575646
| 372.808
| 355.672
| 372.087685
| 134
| 0
| 0.339845
| -0.45919
| 0.45919
| 0.339845
| 1.192308
| 2
| 2.807692
| 35.495692
| 10.118721
| 2.149501
| -2.139897
| 2.283547
| -2.218552
| 6.309117
| 0.009408
| 2.657985
| 1.88344
| 932.311113
| 18.518297
| 13.723818
| 14.479747
| 12.579719
| 7.946027
| 8.323992
| 5.625427
| 6.061862
| 3.738653
| 3.97375
| 2.447787
| 2.614131
| -2.67
| 852,235.144203
| 18.131002
| 8.139227
| 4.107154
| 154.566242
| 20.266706
| 12.710848
| 0
| 0
| 0
| 5.969305
| 4.983979
| 4.794537
| 0
| 0
| 23.733674
| 36.398202
| 22.293087
| 23.37442
| 19.744455
| 39.847943
| 0
| 4.983979
| 0
| 6.103966
| 18.530553
| 65.313865
| 0
| 0
| 5.316789
| 11.374773
| 0
| 11.60094
| 40.484069
| 4.736863
| 0
| 10.357989
| 54.72778
| 5.022633
| 10.902925
| 0
| 91.68
| 18.680154
| 9.901065
| 0
| 6.606882
| 16.273471
| 16.590311
| 0
| 48.661413
| 6.066367
| 10.300767
| 21.44433
| 5.043606
| 6.010394
| 16.592143
| 22.82738
| 2.36661
| -0.595365
| 14.068663
| 0.548578
| -0.750897
| 0
| 0.157895
| 26
| 3
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 3
| 7
| 6
| 0
| 0
| 0
| 3
| 3.1418
| 99.8528
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl
|
3,473
| 12.133213
| 12.133213
| 0.08939
| -3.825262
| 0.886038
| 323.418
| 302.25
| 323.130363
| 120
| 0
| 0.342704
| -0.269763
| 0.342704
| 0.269763
| 1.136364
| 1.727273
| 2.318182
| 32.233272
| 10.012
| 2.364254
| -2.1807
| 2.363081
| -2.47716
| 7.896634
| 0.195033
| 2.987592
| 1.579995
| 645.115175
| 15.742276
| 12.579842
| 13.396339
| 10.43749
| 7.589462
| 9.072625
| 6.215525
| 7.897927
| 4.544292
| 5.891185
| 3.391138
| 4.293093
| -1.6
| 119,001.774295
| 15.301626
| 5.887683
| 3.250242
| 130.456212
| 0
| 0
| 0
| 0
| 10.023291
| 6.031115
| 5.425791
| 22.943342
| 0
| 0
| 24.117007
| 43.733927
| 13.089513
| 4.895483
| 13.212334
| 16.054406
| 0
| 15.156799
| 11.835812
| 31.081686
| 13.089513
| 29.82892
| 0
| 0
| 10.147886
| 4.794537
| 0
| 0
| 32.547337
| 10.023291
| 18.759549
| 24.825916
| 29.160952
| 0
| 0
| 0
| 78.51
| 16.054406
| 13.212334
| 0
| 4.895483
| 11.835812
| 18.652964
| 31.395199
| 12.132734
| 11.93265
| 10.147886
| 0
| 26.331543
| 0
| 12.020928
| 1.827865
| 3.613661
| 1.266677
| 5.69361
| 3.662137
| 3.492173
| -3.825262
| 0.533333
| 22
| 2
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 2
| 7
| 3
| 1
| 1
| 2
| 3
| 1.62982
| 82.4362
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
|
3,474
| 12.536174
| 12.536174
| 0.006392
| -3.982604
| 0.541762
| 490.626
| 456.354
| 490.224991
| 186
| 0
| 0.32841
| -0.337268
| 0.337268
| 0.32841
| 1.088235
| 1.735294
| 2.323529
| 32.233273
| 9.873883
| 2.308327
| -2.263486
| 2.233653
| -2.450769
| 7.896656
| -0.12258
| 3.080949
| 1.460647
| 1,057.339175
| 24.880104
| 20.017659
| 20.834156
| 16.101393
| 11.809102
| 13.292265
| 9.165371
| 10.847773
| 6.514155
| 7.861047
| 4.411604
| 5.326841
| -2.88
| 27,869,275.879981
| 25.737649
| 11.030278
| 6.370655
| 200.953858
| 10.633577
| 0
| 0
| 0
| 15.930471
| 12.062229
| 9.694447
| 22.728966
| 0
| 0
| 25.980209
| 74.635863
| 18.159702
| 11.44024
| 22.801409
| 27.9927
| 0
| 20.255582
| 5.917906
| 70.233466
| 13.089513
| 40.975129
| 0
| 0
| 15.355672
| 9.589074
| 0
| 0
| 50.418469
| 21.23865
| 5.917906
| 58.438771
| 40.307161
| 0
| 0
| 0
| 124.68
| 22.08552
| 22.801409
| 0
| 16.844504
| 37.422167
| 36.819843
| 17.032644
| 12.132734
| 13.847474
| 22.279409
| 0
| 27.151999
| 0
| 37.977814
| 5.48713
| 2.411098
| 0.385324
| 4.993255
| 4.798718
| 6.527266
| -3.982604
| 0.541667
| 34
| 3
| 9
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 3
| 10
| 7
| 1
| 0
| 1
| 3
| 3.074
| 128.5219
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
|
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
|
3,475
| 12.948082
| 12.948082
| 0.178333
| -1.277945
| 0.643931
| 326.399
| 312.287
| 326.039499
| 112
| 0
| 0.264082
| -0.392401
| 0.392401
| 0.264082
| 1.380952
| 2.142857
| 2.857143
| 33.114861
| 9.9658
| 2.725633
| -2.576788
| 2.640075
| -2.769378
| 8.778587
| -0.167643
| 2.826694
| 1.89957
| 621.292518
| 14.991199
| 11.222812
| 12.855806
| 9.976833
| 6.628773
| 8.778603
| 5.671555
| 8.355635
| 4.69834
| 8.330669
| 3.546223
| 7.11568
| -0.96
| 91,570.752039
| 13.685689
| 4.06556
| 1.348042
| 128.793387
| 20.012874
| 0
| 4.870957
| 4.870957
| 11.814359
| 0
| 9.589074
| 0
| 0
| 0
| 29.021958
| 16.367003
| 13.468494
| 18.752689
| 19.802129
| 33.402155
| 0
| 9.799819
| 0
| 28.308543
| 13.654554
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 21.587796
| 67.369509
| 9.589074
| 0
| 6.420822
| 23.801165
| 0
| 0
| 0
| 81.08
| 28.494604
| 19.802129
| 0
| 11.814359
| 6.420822
| 5.573105
| 31.387615
| 19.199712
| 6.07602
| 0
| 0
| 0
| 0
| 26.360796
| 19.982386
| 0.892444
| -0.471296
| -0.500486
| 4.866737
| -0.434502
| 4.137255
| 0.538462
| 21
| 2
| 6
| 1
| 4
| 5
| 0
| 0
| 0
| 6
| 2
| 8
| 1
| 0
| 4
| 4
| 5
| -0.3037
| 78.9806
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O
|
3,476
| 12.437917
| 12.437917
| 0.008342
| -3.947556
| 0.598162
| 445.545
| 418.329
| 445.178375
| 166
| 0
| 0.32841
| -0.350318
| 0.350318
| 0.32841
| 1.032258
| 1.741935
| 2.387097
| 32.233272
| 9.956633
| 2.207075
| -2.223001
| 2.172095
| -2.445847
| 7.896651
| 0.094838
| 2.745567
| 1.480862
| 1,001.07054
| 22.269374
| 17.426868
| 18.243365
| 14.831337
| 10.324437
| 11.807601
| 7.606765
| 9.289168
| 5.113916
| 6.460808
| 3.398788
| 4.314025
| -3.01
| 7,718,338.411371
| 22.67022
| 10.340075
| 6.744801
| 181.669732
| 10.633577
| 5.693928
| 0
| 0
| 15.930471
| 6.031115
| 9.778516
| 22.918408
| 0
| 0
| 31.395199
| 43.882388
| 18.783441
| 16.786255
| 18.006871
| 21.961585
| 0
| 25.323629
| 0
| 56.385991
| 6.544756
| 53.610463
| 0
| 0
| 15.355672
| 4.794537
| 0
| 0
| 42.910646
| 16.444113
| 6.923737
| 53.849953
| 41.554639
| 0
| 0
| 0
| 130.15
| 16.054406
| 18.006871
| 0
| 22.538432
| 12.965578
| 43.361488
| 24.526421
| 19.056471
| 0
| 25.323629
| 0
| 26.947659
| 0
| 32.16274
| 5.483756
| 1.817654
| -0.319559
| 5.527283
| 8.425448
| 2.152576
| -3.947556
| 0.428571
| 31
| 3
| 9
| 1
| 0
| 1
| 1
| 1
| 2
| 6
| 3
| 10
| 7
| 1
| 0
| 1
| 3
| 2.07812
| 114.9744
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
|
3,477
| 9.234676
| 9.234676
| 0.266806
| -1.46963
| 0.243227
| 192.171
| 180.075
| 192.074621
| 76
| 0
| 0.152635
| -0.394042
| 0.394042
| 0.152635
| 1.230769
| 1.846154
| 2.307692
| 16.460813
| 9.974155
| 2.379416
| -2.314755
| 2.14032
| -2.553631
| 5.865135
| -0.062248
| 2.150606
| 2.857672
| 209.201292
| 10.008072
| 6.699789
| 6.699789
| 6.112591
| 3.74316
| 3.74316
| 2.802087
| 2.802087
| 1.954299
| 1.954299
| 1.15133
| 1.15133
| -0.73
| 791.423182
| 10.3515
| 3.985475
| 1.788507
| 73.928522
| 20.42611
| 24.35374
| 5.83562
| 0
| 0
| 0
| 15.679754
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 25.633363
| 5.83562
| 0
| 5.480097
| 4.992405
| 24.35374
| 6.606882
| 0
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 62.429604
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 125.54
| 30.960622
| 15.319582
| 0
| 5.83562
| 0
| 0
| 0
| 5.480097
| 0
| 4.992405
| 10.31378
| 0
| 0
| 3.576759
| 44.790278
| 1.586713
| -0.266806
| -0.936991
| -4.273889
| -0.476065
| 0
| 0.833333
| 13
| 6
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 7
| 1
| 0
| 0
| 0
| 1
| -3.1791
| 41.2514
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(C(=N1)NO)O)O)O)O
|
3,478
| 11.651696
| 11.651696
| 0.074695
| -2.066343
| 0.273256
| 264.259
| 252.163
| 264.041607
| 96
| 0
| 0.28381
| -0.393566
| 0.393566
| 0.28381
| 1.411765
| 2.058824
| 2.529412
| 32.116954
| 9.905646
| 2.599842
| -2.424895
| 2.336376
| -2.668779
| 7.965141
| -0.260618
| 2.569427
| 2.374794
| 375.026904
| 12.792529
| 8.516286
| 9.410713
| 7.919557
| 4.852519
| 5.299732
| 3.850874
| 4.274481
| 2.788881
| 3.000684
| 1.861092
| 2.111197
| -0.71
| 6,729.328108
| 12.739315
| 4.192421
| 1.749417
| 101.334437
| 30.479761
| 24.415866
| 5.167652
| 0
| 11.632165
| 0
| 4.794537
| 4.992405
| 0
| 12.628789
| 0
| 0
| 0
| 6.606882
| 29.95751
| 23.703621
| 0
| 5.316789
| 4.992405
| 30.140851
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 12.628789
| 68.248674
| 9.5314
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 131.61
| 42.654913
| 20.114119
| 0
| 5.167652
| 0
| 0
| 0
| 0
| 0
| 22.937982
| 9.84339
| 5.103241
| 3.807848
| 15.342005
| 40.016097
| -2.066343
| -0.806111
| 0
| -6.130269
| -0.627578
| 0
| 0.75
| 17
| 5
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 7
| 6
| 9
| 1
| 0
| 1
| 1
| 2
| -3.4279
| 57.2739
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(C2(O1)C(=O)NC(=N2)S)O)O)O)O
|
3,479
| 13.146441
| 13.146441
| 0.219264
| -5.213728
| 0.063505
| 736.749
| 700.461
| 736.112525
| 268
| 0
| 0.288384
| -0.393579
| 0.393579
| 0.288384
| 0.468085
| 0.744681
| 0.978723
| 32.241619
| 10.029649
| 2.416679
| -2.299212
| 2.260278
| -2.536756
| 7.91163
| -0.113826
| 3.020161
| 2.275955
| 1,508.449477
| 36.068185
| 23.847316
| 26.296806
| 21.569859
| 13.146096
| 17.635698
| 10.15541
| 15.180716
| 6.771465
| 10.634001
| 4.030742
| 6.888471
| -2.59
| 4,032,959,721.87067
| 40.584233
| 16.206239
| 10.20429
| 267.792535
| 61.698851
| 48.831731
| 10.747746
| 9.837253
| 20.236254
| 0
| 9.1055
| 8.417797
| 16.835594
| 0
| 0
| 48.530937
| 11.374773
| 23.004731
| 85.424165
| 41.448279
| 0
| 0
| 0
| 69.370444
| 23.847341
| 48.530937
| 0
| 0
| 10.633577
| 11.374773
| 0
| 0
| 158.217405
| 30.073507
| 0
| 0
| 58.321903
| 0
| 0
| 0
| 369.24
| 102.866748
| 75.21111
| 0
| 21.16574
| 0
| 48.530937
| 0
| 0
| 0
| 10.633577
| 10.213055
| 92.850702
| 0
| -0.777733
| 96.258944
| -0.438528
| 0
| 7.892538
| -18.148379
| -2.128283
| -14.759261
| 0.5
| 47
| 14
| 20
| 0
| 0
| 0
| 2
| 0
| 2
| 18
| 14
| 23
| 18
| 0
| 0
| 0
| 2
| -5.3572
| 158.4804
| 0
| 10
| 10
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O
|
3,480
| 10.595917
| 10.595917
| 1.016204
| -1.726019
| 0.290517
| 193.155
| 182.067
| 193.058637
| 76
| 0
| 0.249009
| -0.387379
| 0.387379
| 0.249009
| 1.076923
| 1.615385
| 2.076923
| 16.638184
| 9.986094
| 2.447943
| -2.361226
| 2.1866
| -2.603798
| 5.793332
| -0.27464
| 2.069867
| 2.757578
| 209.301158
| 10.171208
| 6.569453
| 6.569453
| 5.947265
| 3.619008
| 3.619008
| 2.821393
| 2.821393
| 1.86862
| 1.86862
| 1.096352
| 1.096352
| -0.73
| 637.519068
| 10.3515
| 3.561129
| 1.788507
| 73.350023
| 30.89664
| 18.311899
| 12.393993
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.95751
| 5.90718
| 0
| 0
| 5.733667
| 30.705892
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 57.039182
| 9.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 133.24
| 36.613072
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 26.159777
| 4.463657
| 0
| 10.595917
| 36.150408
| 4.799693
| -1.016204
| 0
| -8.160139
| 0
| 0
| 0.833333
| 13
| 6
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 5
| 7
| 1
| 0
| 1
| 1
| 1
| -3.7284
| 38.0946
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(C(C(OC(C1O)O)C(=O)N)O)O
|
3,481
| 10.694945
| 10.694945
| 0.823194
| -1.401111
| 0.348774
| 176.124
| 168.06
| 176.032088
| 68
| 0
| 0.337847
| -0.454482
| 0.454482
| 0.337847
| 1.166667
| 1.833333
| 2.416667
| 16.685203
| 10.106143
| 2.556182
| -2.098986
| 2.30127
| -2.317624
| 5.77669
| -0.167849
| 2.434121
| 2.188456
| 216.08385
| 8.878315
| 5.953137
| 5.953137
| 5.609061
| 3.51196
| 3.51196
| 2.828194
| 2.828194
| 2.054043
| 2.054043
| 1.404348
| 1.404348
| -0.69
| 725.368194
| 7.933482
| 2.396589
| 0.862002
| 67.323613
| 24.793308
| 12.207933
| 18.49796
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 29.587845
| 5.969305
| 0
| 0
| 0
| 30.705892
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 51.99478
| 14.268263
| 0
| 0
| 0
| 0
| 0
| 0
| 96.22
| 36.675198
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.473726
| 15.319582
| 9.246111
| 0
| 10.694945
| 27.154684
| 0
| -0.823194
| 0
| -5.939213
| 0
| 0
| 0.833333
| 12
| 3
| 6
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 3
| 6
| 0
| 0
| 2
| 2
| 2
| -2.6492
| 32.7734
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(C2C(C(C(=O)O2)O)OC1O)O
|
3,482
| 10.329251
| 10.329251
| 0.015602
| -1.156722
| 0.302398
| 162.145
| 152.065
| 162.064057
| 64
| 0
| 0.319983
| -0.480086
| 0.480086
| 0.319983
| 1.545455
| 2.090909
| 2.454545
| 16.467007
| 10.151819
| 2.119744
| -2.028819
| 1.930095
| -2.31545
| 5.769159
| -0.138501
| 1.986602
| 3.535026
| 158.561407
| 8.853371
| 5.779838
| 5.779838
| 5.074586
| 2.989272
| 2.989272
| 2.018386
| 2.018386
| 1.124302
| 1.124302
| 0.465973
| 0.465973
| -1.14
| 208.59321
| 9.86
| 4.641081
| 4.288724
| 62.954323
| 10.840195
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 14.796327
| 5.480097
| 0
| 0
| 0
| 6.420822
| 6.420822
| 0
| 19.902855
| 11.876485
| 0
| 5.480097
| 5.733667
| 18.883484
| 0
| 0
| 0
| 0
| 11.213764
| 0
| 0
| 0
| 28.232106
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 112.65
| 17.918326
| 9.589074
| 0
| 12.841643
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 16.047448
| 0
| 0
| 20.410185
| 16.246869
| 6.430131
| -1.794037
| -1.048796
| -0.077685
| 0
| 0
| 0.6
| 11
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 4
| 0
| 0
| 0
| 0
| -1.3161
| 34.7744
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)NO)C(C(=O)O)N
|
3,483
| 9.56375
| 9.56375
| 0.512639
| 0.512639
| 0.38171
| 100.117
| 92.053
| 100.052429
| 40
| 0
| 0.119504
| -0.303403
| 0.303403
| 0.119504
| 1
| 1.428571
| 1.714286
| 16.130741
| 10.264635
| 1.79517
| -1.782243
| 1.851915
| -1.759369
| 5.524471
| -0.108403
| 1.690934
| 2.679549
| 51.100494
| 5.535534
| 4.092517
| 4.092517
| 3.414214
| 2.287901
| 2.287901
| 1.264237
| 1.264237
| 0.643951
| 0.643951
| 0.284518
| 0.284518
| -0.66
| 35.50961
| 6.34
| 5.34
| 5.34
| 42.522064
| 9.589074
| 12.572321
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 12.841643
| 0
| 9.589074
| 12.572321
| 0
| 0
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.572321
| 9.589074
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 0
| 19.262465
| 12.572321
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.1275
| 0
| 0
| 0
| 0
| 3.3725
| 0
| 0
| 0.6
| 7
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0.5545
| 25.979
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CC=O)CC=O
|
3,484
| 11.623714
| 11.623714
| 0.267355
| -4.639044
| 0.215159
| 355.325
| 338.189
| 355.06855
| 132
| 0
| 0.322471
| -0.480086
| 0.480086
| 0.322471
| 1.130435
| 1.695652
| 2.130435
| 32.239741
| 10.136064
| 2.263998
| -2.166108
| 1.98005
| -2.509646
| 7.853899
| -0.138631
| 2.390571
| 4.742001
| 574.125816
| 18.206742
| 11.759857
| 12.576353
| 10.41941
| 6.144808
| 7.753974
| 4.463629
| 5.960791
| 2.442439
| 3.19701
| 1.356017
| 2.011962
| -2.25
| 38,194.145082
| 20.75
| 9.016618
| 10.158122
| 130.326537
| 26.580299
| 24.381292
| 0
| 11.814359
| 10.118127
| 11.938611
| 23.730899
| 0
| 8.417797
| 0
| 0
| 6.420822
| 6.420822
| 0
| 42.36175
| 33.871097
| 0
| 10.633577
| 5.733667
| 24.925325
| 12.29761
| 0
| 0
| 0
| 16.367245
| 0
| 0
| 0
| 71.317863
| 29.296276
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 213.19
| 64.67321
| 27.595946
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 20.499472
| 30.407782
| 0
| 44.02626
| 20.773204
| 5.178172
| -5.939105
| -3.056006
| -0.682381
| -0.818881
| -4.639044
| 0.6
| 23
| 7
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 6
| 13
| 10
| 0
| 0
| 0
| 0
| -3.2481
| 73.837
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
|
3,485
| 12.026207
| 12.026207
| 0.155139
| -0.518681
| 0.7673
| 217.268
| 202.148
| 217.110279
| 84
| 0
| 0.236704
| -0.29568
| 0.29568
| 0.236704
| 1.25
| 1.9375
| 2.5
| 16.171533
| 9.717671
| 2.418414
| -2.343648
| 2.34862
| -2.50696
| 6.029167
| -0.137641
| 2.310491
| 2.400243
| 413.200588
| 11.596012
| 9.324568
| 9.324568
| 7.687506
| 5.586699
| 5.586699
| 4.178986
| 4.178986
| 3.396363
| 3.396363
| 2.323295
| 2.323295
| -1.64
| 5,184.741508
| 10.863879
| 4.082252
| 1.621896
| 94.853073
| 0
| 0
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 0
| 37.255573
| 18.405095
| 6.420822
| 5.41499
| 9.589074
| 11.814359
| 0
| 5.316789
| 0
| 31.601193
| 0
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 11.814359
| 15.004065
| 0
| 31.749654
| 30.331835
| 0
| 0
| 0
| 46.17
| 5.41499
| 9.589074
| 0
| 11.814359
| 12.841643
| 11.984273
| 0
| 0
| 37.255573
| 5.316789
| 0
| 0
| 0
| 23.202762
| 2.441732
| 0.483634
| -0.31717
| 9.697815
| 1.752759
| 1.988468
| 0
| 0.384615
| 16
| 1
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 2
| 0
| 1
| 1
| 2
| 1.771
| 60.7947
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2
|
3,486
| 12.492102
| 12.492102
| 0.002089
| -3.966975
| 0.51918
| 494.013
| 465.789
| 493.14382
| 178
| 0
| 0.32841
| -0.495923
| 0.495923
| 0.32841
| 1.060606
| 1.757576
| 2.424242
| 35.495692
| 9.956633
| 2.208592
| -2.223011
| 2.222405
| -2.445847
| 7.896656
| 0.095077
| 2.792496
| 1.513273
| 1,083.775754
| 23.846724
| 18.396004
| 19.968429
| 15.780025
| 10.822864
| 12.683992
| 7.908351
| 10.027189
| 5.506487
| 7.088477
| 3.75126
| 4.8386
| -2.78
| 19,051,838.763898
| 24.85443
| 11.37976
| 7.100087
| 198.647248
| 15.37044
| 5.749512
| 0
| 0
| 15.930471
| 6.031115
| 4.794537
| 17.934429
| 0
| 0
| 42.996139
| 55.157752
| 17.609231
| 17.568733
| 22.743734
| 33.562525
| 0
| 15.355672
| 0
| 49.462254
| 13.654554
| 58.614106
| 0
| 5.749512
| 20.092535
| 4.794537
| 5.749512
| 11.60094
| 40.052486
| 16.444113
| 0
| 48.025548
| 47.360053
| 5.022633
| 0
| 0
| 113.6
| 16.054406
| 18.006871
| 0
| 16.844504
| 29.301175
| 37.66756
| 25.308899
| 24.265468
| 0
| 15.355672
| 16.337803
| 32.24789
| 5.964798
| 24.517861
| 5.960433
| 1.169431
| 0.104823
| 10.289126
| 5.428139
| 0.335954
| -2.490678
| 0.391304
| 33
| 3
| 8
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 3
| 10
| 8
| 1
| 0
| 1
| 3
| 3.6417
| 126.2094
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
|
3,487
| 12.088296
| 12.088296
| 0.144737
| -3.587577
| 0.944994
| 297.405
| 282.285
| 297.060569
| 102
| 0
| 0.263204
| -0.253183
| 0.263204
| 0.253183
| 1.105263
| 1.736842
| 2.263158
| 32.233393
| 9.984842
| 2.214966
| -2.117384
| 2.282843
| -2.120528
| 7.925172
| 0.578054
| 2.776032
| 2.246039
| 657.782985
| 14.096012
| 10.914172
| 12.547165
| 8.788642
| 5.707727
| 8.007387
| 5.080919
| 7.740842
| 2.341776
| 5.090263
| 1.341077
| 3.393499
| -1.47
| 18,077.523327
| 13.950083
| 4.897926
| 3.297888
| 116.307017
| 0
| 5.007624
| 0
| 5.131558
| 10.023291
| 0
| 4.722095
| 8.417797
| 0
| 10.197364
| 50.307099
| 12.132734
| 5.41499
| 4.895483
| 8.417797
| 26.491636
| 0
| 10.197364
| 0
| 31.081686
| 4.722095
| 35.339459
| 0
| 0
| 4.722095
| 5.131558
| 0
| 11.336786
| 18.615161
| 15.438282
| 0
| 25.778835
| 35.227319
| 0
| 0
| 0
| 71.95
| 10.023291
| 8.417797
| 0
| 15.442032
| 0
| 5.007624
| 23.46952
| 18.199101
| 20.771212
| 14.919458
| 0
| 26.620759
| 1.248857
| 0.210656
| 8.954409
| -0.144737
| 0
| 8.188737
| 0
| 6.008896
| -3.587577
| 0.333333
| 19
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 1
| 7
| 3
| 0
| 0
| 0
| 2
| 2.6364
| 75.8595
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=CC=C2
|
3,488
| 10.959186
| 10.959186
| 0.34706
| -5.197572
| 0.361099
| 284.161
| 271.057
| 284.042049
| 106
| 0
| 0.235294
| -0.789873
| 0.789873
| 0.235294
| 1.444444
| 2.055556
| 2.555556
| 31.204462
| 10.129043
| 2.429304
| -2.297352
| 2.278526
| -2.45393
| 7.427298
| -0.342672
| 2.532809
| 2.529817
| 346.337177
| 13.922285
| 9.092095
| 9.986523
| 8.242201
| 4.919623
| 6.380217
| 3.590938
| 4.743564
| 2.247973
| 2.713272
| 1.387934
| 1.717432
| -0.58
| 6,896.83951
| 15.477405
| 6.04214
| 4.264617
| 101.927984
| 44.875992
| 18.311899
| 6.227901
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 20.974335
| 38.620074
| 13.729877
| 0
| 5.316789
| 5.733667
| 24.5398
| 13.151638
| 0
| 0
| 0
| 20.837279
| 0
| 0
| 7.822697
| 53.811673
| 18.620196
| 0
| 0
| 0
| 0
| 0
| 0
| 177.23
| 44.876559
| 29.359463
| 0
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 9.840536
| 10.47053
| 19.110848
| 0
| 31.450829
| 21.128134
| 5.024716
| -0.633204
| 0
| -5.478655
| -1.09954
| -5.197572
| 0.857143
| 18
| 5
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 9
| 4
| 11
| 5
| 0
| 1
| 1
| 1
| -4.6467
| 51.4302
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
|
3,489
| 12.576937
| 12.576937
| 0.496926
| -1.698622
| 0.203564
| 397.406
| 374.222
| 397.1155
| 150
| 0
| 0.407054
| -0.45287
| 0.45287
| 0.407054
| 1.269231
| 1.884615
| 2.384615
| 32.172143
| 9.971747
| 2.459325
| -2.407114
| 2.294732
| -2.657586
| 7.988623
| -0.235704
| 2.588755
| 2.9668
| 519.088282
| 20.06855
| 14.356766
| 15.173263
| 12.082953
| 7.548404
| 8.321801
| 6.096279
| 7.480123
| 3.854309
| 4.635105
| 2.324902
| 2.788379
| -1.51
| 276,152.858072
| 22.530833
| 9.433002
| 5.247319
| 152.892739
| 40.533413
| 30.457706
| 6.227901
| 5.90718
| 0
| 6.09324
| 4.794537
| 4.794537
| 0
| 4.907065
| 0
| 13.847474
| 16.530111
| 18.463702
| 39.48891
| 23.948343
| 0
| 10.633577
| 4.582188
| 55.280104
| 13.71668
| 4.907065
| 0
| 0
| 10.633577
| 4.794537
| 0
| 11.947923
| 87.575839
| 14.268263
| 4.907065
| 13.847474
| 4.582188
| 0
| 0
| 0
| 187.01
| 60.039932
| 29.815722
| 0
| 0
| 11.947923
| 7.109798
| 13.847474
| 0
| 0
| 19.952628
| 9.84339
| 11.083893
| 0.496926
| 34.676267
| 43.130233
| 0
| -0.874186
| -1.328686
| -8.611675
| 2.260554
| 1.08334
| 0.846154
| 26
| 6
| 12
| 0
| 1
| 1
| 0
| 0
| 0
| 11
| 6
| 13
| 7
| 0
| 1
| 1
| 1
| -2.1797
| 88.7036
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(C(=O)NC1C(C(C(C(O1)CO)O)O)O)NC(=O)OC)SN=O
|
3,490
| 12.585985
| 12.585985
| 0.490302
| -1.728483
| 0.203564
| 397.406
| 374.222
| 397.1155
| 150
| 0
| 0.407053
| -0.45287
| 0.45287
| 0.407053
| 1.307692
| 1.923077
| 2.423077
| 32.172143
| 9.953755
| 2.46407
| -2.409887
| 2.295272
| -2.667966
| 7.988623
| -0.253536
| 2.583586
| 2.972108
| 521.088282
| 20.06855
| 14.356766
| 15.173263
| 12.082953
| 7.548404
| 8.321801
| 6.101433
| 7.485277
| 3.886586
| 4.667381
| 2.381147
| 2.844624
| -1.51
| 272,834.409221
| 22.530833
| 9.433002
| 5.247319
| 152.892739
| 40.533413
| 30.395581
| 6.290027
| 5.90718
| 0
| 6.09324
| 4.794537
| 4.794537
| 0
| 4.907065
| 0
| 13.847474
| 16.530111
| 18.463702
| 39.48891
| 23.948343
| 0
| 10.633577
| 4.582188
| 55.280104
| 13.71668
| 4.907065
| 0
| 0
| 10.633577
| 4.794537
| 0
| 11.947923
| 87.575839
| 14.268263
| 4.907065
| 13.847474
| 4.582188
| 0
| 0
| 0
| 187.01
| 60.039932
| 29.815722
| 0
| 0
| 11.947923
| 7.109798
| 13.847474
| 0
| 0
| 19.952628
| 9.84339
| 10.83087
| 0.490302
| 34.685486
| 43.392247
| 0
| -0.890835
| -2.794449
| -7.137901
| 2.261299
| 1.079649
| 0.846154
| 26
| 6
| 12
| 0
| 1
| 1
| 0
| 0
| 0
| 11
| 6
| 13
| 7
| 0
| 1
| 1
| 1
| -2.1797
| 88.7036
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(C(=O)NC1C(C(C(OC1O)CO)O)O)NC(=O)OC)SN=O
|
3,491
| 12.032317
| 12.032317
| 0.101685
| -1.020075
| 0.495706
| 449.632
| 406.288
| 449.314123
| 182
| 0
| 0.322469
| -0.47993
| 0.47993
| 0.322469
| 1.03125
| 1.78125
| 2.5
| 16.366851
| 9.434332
| 2.632062
| -2.620949
| 2.67916
| -2.584094
| 5.805053
| -0.174504
| 3.104089
| 1.44754
| 727.005798
| 23.258784
| 20.055114
| 20.055114
| 15.068258
| 12.915675
| 12.915675
| 12.07293
| 12.07293
| 10.766788
| 10.766788
| 8.982696
| 8.982696
| -1.14
| 12,820,078.354765
| 23.999468
| 8.900781
| 3.997228
| 192.095087
| 20.636371
| 6.544756
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 20.771212
| 104.124812
| 6.420822
| 12.207933
| 24.908657
| 11.876485
| 0
| 5.316789
| 46.337417
| 97.187361
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.948756
| 9.589074
| 46.337417
| 84.979428
| 0
| 0
| 0
| 0
| 106.86
| 5.969305
| 19.802129
| 0
| 35.48985
| 41.928258
| 44.945751
| 12.841643
| 0
| 0
| 26.088
| 5.106527
| 0
| 0
| 22.706127
| 33.039298
| 0.144732
| 1.84029
| 0
| 9.122591
| 6.646962
| 0
| 0.923077
| 32
| 4
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 4
| 6
| 6
| 4
| 0
| 4
| 4
| 3.5941
| 121.6571
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
|
3,492
| 12.940289
| 12.940289
| 0.04046
| -1.502487
| 0.685078
| 318.437
| 290.213
| 318.20637
| 126
| 0
| 0.343127
| -0.453719
| 0.453719
| 0.343127
| 1.173913
| 1.826087
| 2.391304
| 16.56015
| 9.798474
| 2.489539
| -2.3288
| 2.415265
| -2.455017
| 5.814375
| -0.878671
| 3.170321
| 1.819764
| 550.99297
| 16.501789
| 14.202123
| 14.202123
| 10.916469
| 8.726792
| 8.726792
| 7.771692
| 7.771692
| 5.499077
| 5.499077
| 4.120771
| 4.120771
| -1.39
| 221,909.764831
| 16.467163
| 6.250133
| 3.285584
| 138.203095
| 14.326421
| 6.544756
| 11.705017
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 43.173479
| 18.405095
| 12.338728
| 20.6401
| 19.120958
| 5.969305
| 0
| 0
| 5.917906
| 43.809125
| 27.184857
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 48.847687
| 15.132451
| 5.917906
| 37.66756
| 30.331835
| 0
| 0
| 0
| 46.53
| 11.570356
| 9.901065
| 0
| 12.021872
| 5.563451
| 49.676652
| 0
| 0
| 30.331835
| 14.095344
| 4.736863
| 6.640573
| 0
| 12.940289
| 11.361683
| -0.832444
| -0.496479
| 9.332872
| 4.683649
| 1.825811
| 4.294046
| 0.631579
| 23
| 1
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 4
| 1
| 1
| 2
| 3
| 2.4563
| 88.6362
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C
|
3,493
| 14.83846
| 14.83846
| 0.021709
| -2.047862
| 0.17121
| 822.942
| 760.446
| 822.403786
| 326
| 0
| 0.335291
| -0.480829
| 0.480829
| 0.335291
| 0.689655
| 1.275862
| 1.87931
| 16.758796
| 9.331697
| 2.70598
| -2.703196
| 2.749673
| -2.678142
| 5.954514
| -0.371059
| 3.129107
| 1.173853
| 1,731.144134
| 42.86915
| 34.36791
| 34.36791
| 26.769706
| 20.744316
| 20.744316
| 20.623318
| 20.623318
| 17.221426
| 17.221426
| 13.36916
| 13.36916
| -2.54
| 1,747,496,502,303.6934
| 43.546176
| 14.263809
| 6.24734
| 337.425596
| 59.799671
| 36.623798
| 30.571231
| 0
| 0
| 17.907916
| 9.589074
| 9.589074
| 0
| 0
| 47.115528
| 109.697916
| 5.917906
| 11.518957
| 78.97782
| 23.691161
| 0
| 0
| 50.243661
| 173.769306
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 132.059131
| 38.125601
| 50.243661
| 106.253555
| 11.649125
| 0
| 0
| 0
| 267.04
| 107.083629
| 60.030368
| 0
| 34.366944
| 25.683286
| 37.677213
| 0
| 0
| 26.847232
| 27.694949
| 18.947452
| 23.37708
| 0
| 51.302844
| 82.997518
| -1.809903
| -4.469325
| 0
| -12.243821
| 14.845608
| 0
| 0.857143
| 58
| 8
| 16
| 5
| 2
| 7
| 0
| 0
| 0
| 13
| 8
| 16
| 7
| 4
| 2
| 6
| 7
| 2.2456
| 199.4384
| 3
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
|
3,494
| 10.051751
| 10.051751
| 0.439375
| -4.096366
| 0.393419
| 169.073
| 161.009
| 169.014009
| 60
| 0
| 0.338733
| -0.480291
| 0.480291
| 0.338733
| 1.5
| 2
| 2.3
| 31.190906
| 10.673777
| 2.1112
| -2.015904
| 2.311388
| -2.227764
| 7.511902
| -0.135389
| 1.59291
| 3.386338
| 162.275998
| 8.198671
| 5.019565
| 5.913992
| 4.416502
| 2.387193
| 4.184797
| 1.643313
| 3.288909
| 0.594
| 1.229549
| 0.308478
| 0.711568
| -0.42
| 81.238399
| 9.58
| 3.67628
| 7.58
| 57.026161
| 14.893351
| 0
| 0
| 0
| 0
| 13.565068
| 14.676374
| 0
| 0
| 0
| 0
| 0
| 0
| 12.830601
| 24.252936
| 13.565068
| 0
| 5.316789
| 0
| 0
| 12.830601
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.595762
| 33.693257
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 106.86
| 26.395669
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 14.893351
| 10.051751
| 0
| 26.142114
| 10.056968
| 0
| -1.144954
| 0
| -0.597917
| -0.439375
| -4.096366
| 0.666667
| 10
| 4
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 4
| 0
| 0
| 0
| 0
| -1.2042
| 32.5496
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)O)NCP(=O)(O)O
|
3,495
| 13.339425
| 13.339425
| 0.147312
| -1.031361
| 0.341277
| 463.578
| 430.314
| 463.247107
| 180
| 0
| 0.30365
| -0.481212
| 0.481212
| 0.30365
| 0.911765
| 1.588235
| 2.264706
| 16.365447
| 9.923229
| 2.288917
| -2.241916
| 2.210662
| -2.500265
| 5.910312
| -0.141478
| 3.205835
| 1.831399
| 1,123.120329
| 24.664561
| 19.876183
| 19.876183
| 16.240091
| 11.66689
| 11.66689
| 9.190091
| 9.190091
| 5.938008
| 5.938008
| 4.221177
| 4.221177
| -3.61
| 34,884,507.073765
| 25.021191
| 11.497674
| 6.698002
| 199.502094
| 20.724083
| 6.041841
| 0
| 11.814359
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 62.378411
| 36.455735
| 29.438496
| 12.462662
| 19.490139
| 28.68659
| 0
| 15.617556
| 11.835812
| 52.117358
| 0
| 71.92105
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 33.916011
| 20.804433
| 11.835812
| 50.781599
| 60.794147
| 0
| 10.902925
| 0
| 111.29
| 23.836232
| 19.490139
| 0
| 30.70857
| 6.420822
| 22.029828
| 0
| 0
| 81.565359
| 15.617556
| 0
| 0
| 0
| 41.016336
| 16.139441
| 2.808186
| -2.315181
| 16.281397
| 2.288665
| 5.781157
| 0
| 0.37037
| 34
| 4
| 7
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 4
| 7
| 11
| 0
| 0
| 0
| 3
| 4.2096
| 132.1309
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C3=CC=CC=C3
|
3,496
| 12.79245
| 12.79245
| 0.144779
| -0.774485
| 0.329837
| 388.468
| 360.244
| 388.211055
| 152
| 0
| 0.243631
| -0.360888
| 0.360888
| 0.243631
| 1.142857
| 1.857143
| 2.5
| 16.466998
| 9.920678
| 2.27737
| -2.222238
| 2.202025
| -2.490416
| 5.912096
| -0.136065
| 3.082819
| 2.182264
| 830.474948
| 20.681434
| 16.412081
| 16.412081
| 13.349774
| 9.351506
| 9.351506
| 7.304623
| 7.304623
| 4.661545
| 4.661545
| 3.31503
| 3.31503
| -2.87
| 1,592,738.249291
| 21.430303
| 9.889462
| 5.561703
| 163.583959
| 15.617556
| 6.041841
| 0
| 17.721539
| 0
| 0
| 19.590865
| 5.480097
| 0
| 0
| 32.046576
| 23.968546
| 42.90699
| 0
| 19.590865
| 28.624464
| 0
| 21.097652
| 11.835812
| 39.15178
| 7.047672
| 36.025763
| 0
| 0
| 16.113674
| 0
| 0
| 0
| 41.002284
| 20.804433
| 11.835812
| 32.252569
| 30.462312
| 0
| 10.902925
| 0
| 123.32
| 17.866927
| 14.383612
| 0
| 24.153087
| 12.841643
| 16.466376
| 7.047672
| 5.480097
| 44.309786
| 15.617556
| 5.207253
| 0
| 0
| 39.893552
| 15.129079
| 3.435134
| -1.787234
| 6.959838
| 2.466723
| 3.88751
| 1.515398
| 0.45
| 28
| 5
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 5
| 8
| 9
| 0
| 0
| 0
| 2
| 1.499
| 105.4913
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC
|
3,497
| 13.090409
| 13.090409
| 0.378558
| -0.37922
| 0.428419
| 442.519
| 416.311
| 442.200491
| 168
| 0
| 0.259139
| -0.496743
| 0.496743
| 0.259139
| 0.969697
| 1.727273
| 2.484848
| 16.465335
| 9.953687
| 2.346572
| -2.101598
| 2.387527
| -2.223066
| 6.50407
| -0.12234
| 3.457451
| 1.729872
| 1,424.115487
| 23.112155
| 18.936645
| 18.936645
| 15.973566
| 10.960719
| 10.960719
| 8.55726
| 8.55726
| 6.151708
| 6.151708
| 4.592227
| 4.592227
| -3.84
| 48,677,830.940959
| 21.02925
| 8.256141
| 3.600483
| 191.180391
| 19.187851
| 5.749512
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 18.199101
| 51.32639
| 51.871196
| 18.256007
| 14.325937
| 44.766418
| 0
| 19.767777
| 0
| 12.965578
| 27.749898
| 65.98516
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 54.015245
| 16.133831
| 0
| 17.547725
| 54.858257
| 0
| 32.952059
| 0
| 79.36
| 0
| 9.589074
| 0
| 11.814359
| 16.895721
| 52.443087
| 0
| 13.306641
| 48.661413
| 33.86312
| 4.736863
| 7.6183
| 0
| 31.438608
| 4.306404
| 4.168036
| -0.055216
| 13.631424
| 4.748894
| 1.749695
| 5.727189
| 0.230769
| 33
| 2
| 7
| 0
| 1
| 1
| 2
| 2
| 4
| 5
| 2
| 7
| 7
| 0
| 0
| 0
| 5
| 3.6501
| 129.9234
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
|
3,498
| 13.21628
| 13.21628
| 0.328855
| -0.639491
| 0.385171
| 470.529
| 444.321
| 470.195405
| 178
| 0
| 0.259164
| -0.496743
| 0.496743
| 0.259164
| 0.971429
| 1.657143
| 2.342857
| 16.465364
| 9.963613
| 2.361657
| -2.183382
| 2.447071
| -2.29022
| 6.390736
| 0.088027
| 3.406793
| 1.879252
| 1,709.465828
| 24.593129
| 20.046615
| 20.046615
| 16.81177
| 11.529224
| 11.529224
| 9.46638
| 9.46638
| 7.002241
| 7.002241
| 5.695436
| 5.695436
| -3.88
| 126,267,790.550192
| 21.63984
| 7.561126
| 2.932535
| 200.815492
| 23.877499
| 5.749512
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 18.199101
| 38.360812
| 46.170727
| 41.918825
| 19.432465
| 55.426059
| 0
| 19.350898
| 7.047672
| 12.648723
| 27.749898
| 53.591472
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 64.80886
| 13.592428
| 0
| 20.715977
| 42.464569
| 0
| 43.6117
| 0
| 88.73
| 12.011146
| 14.695602
| 0
| 5.90718
| 35.352152
| 38.225476
| 0
| 7.109798
| 68.507495
| 14.450988
| 4.736863
| 9.65964
| 0
| 28.291915
| 16.659767
| 4.302436
| -0.133105
| 13.62395
| -0.639491
| 0.81446
| 7.420428
| 0.259259
| 35
| 2
| 8
| 0
| 1
| 1
| 3
| 2
| 5
| 7
| 2
| 8
| 5
| 0
| 0
| 0
| 6
| 3.2541
| 136.3365
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 10
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=CC=CC=C2C3=C4C(=C5C6=C(C=CC(=C6)OC)N(C5=C31)CC(CN(C)C)O)C(=O)NC4=O
|
3,499
| 12.920819
| 12.920819
| 0.002677
| -0.002677
| 0.488034
| 378.435
| 360.291
| 378.148061
| 140
| 0
| 0.252133
| -0.34788
| 0.34788
| 0.252133
| 1
| 1.689655
| 2.448276
| 16.149823
| 9.968028
| 2.307439
| -2.098053
| 2.439107
| -2.121626
| 6.302418
| 0.096696
| 3.375232
| 1.98505
| 1,544.588196
| 19.697942
| 15.990012
| 15.990012
| 14.219545
| 9.80096
| 9.80096
| 7.636511
| 7.636511
| 6.255714
| 6.255714
| 5.133026
| 5.133026
| -3.78
| 11,514,238.394348
| 16.199606
| 5.616221
| 1.905428
| 166.284111
| 14.450988
| 0
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 5.261892
| 0
| 36.398202
| 17.696186
| 52.715483
| 29.086896
| 4.794537
| 49.518879
| 5.261892
| 14.450988
| 7.047672
| 19.510334
| 0
| 59.65784
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 15.041379
| 20.137185
| 11.331113
| 22.342262
| 48.530937
| 0
| 43.6117
| 0
| 62.75
| 0
| 10.056429
| 0
| 5.90718
| 19.510334
| 54.738603
| 0
| 0
| 24.265468
| 51.833349
| 0
| 4.457153
| 0
| 12.920819
| 16.687603
| 6.260029
| -0.002677
| 18.847195
| 0.437972
| 1.160105
| 2.065135
| 0.166667
| 29
| 1
| 5
| 0
| 1
| 1
| 3
| 2
| 5
| 4
| 1
| 5
| 2
| 0
| 0
| 0
| 6
| 4.59648
| 114.8272
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 10
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O
|
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