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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,300
| 11.165775
| 11.165775
| 0.207144
| -0.369724
| 0.666269
| 288.475
| 256.219
| 288.245316
| 118
| 0
| 0.070087
| -0.389325
| 0.389325
| 0.070087
| 1.142857
| 2
| 2.809524
| 16.286631
| 9.502104
| 2.607977
| -2.553915
| 2.649711
| -2.518663
| 5.192053
| -0.118589
| 2.794053
| 1.636468
| 452.754767
| 14.664926
| 13.905033
| 13.905033
| 10.089265
| 9.502194
| 9.502194
| 8.669268
| 8.669268
| 8.284268
| 8.284268
| 6.9944
| 6.9944
| -0.3
| 105,497.870869
| 14.302307
| 4.84693
| 1.853793
| 129.754457
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.496599
| 93.294831
| 0
| 5.601051
| 5.106527
| 0
| 0
| 0
| 29.086615
| 83.656741
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 10.707578
| 0
| 29.086615
| 78.055691
| 11.649125
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 11.016041
| 0
| 36.513267
| 51.366573
| 0
| 5.573105
| 19.923495
| 0
| 0
| 0
| 0
| 11.165775
| 1.652099
| 3.564076
| 0
| 15.493864
| 4.624187
| 0
| 0.9
| 21
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 3
| 0
| 3
| 4
| 5.0903
| 86.9438
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O
|
3,301
| 10.611409
| 10.611409
| 0.081973
| -0.538766
| 0.846859
| 313.397
| 290.213
| 313.167794
| 122
| 0
| 0.165498
| -0.489979
| 0.489979
| 0.165498
| 1.391304
| 2.26087
| 3.086957
| 16.537934
| 9.5311
| 2.637052
| -2.560207
| 2.619158
| -2.643151
| 5.617194
| -0.045343
| 2.898366
| 1.778266
| 700.100295
| 15.76722
| 13.658153
| 13.658153
| 11.163869
| 8.689627
| 8.689627
| 7.342133
| 7.342133
| 6.434236
| 6.434236
| 5.497164
| 5.497164
| -1.52
| 364,315.880704
| 13.876992
| 4.516795
| 1.535974
| 136.243881
| 19.480163
| 12.207933
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.218407
| 44.987627
| 22.938189
| 6.606882
| 14.580253
| 0
| 0
| 4.89991
| 5.917906
| 43.430145
| 20.19931
| 35.411677
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 48.455521
| 11.835812
| 5.917906
| 24.471462
| 24.284774
| 0
| 0
| 0
| 41.93
| 6.103966
| 5.106527
| 0
| 11.518957
| 18.566629
| 30.885423
| 11.126903
| 0
| 19.066124
| 24.089969
| 9.473726
| 12.18739
| 0
| 2.478577
| 10.611409
| 2.619373
| 2.142345
| 4.751215
| 5.556234
| 3.679565
| 2.223893
| 0.578947
| 23
| 1
| 4
| 2
| 2
| 4
| 1
| 0
| 1
| 4
| 1
| 4
| 2
| 0
| 1
| 1
| 5
| 1.8912
| 87.0808
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1
|
3,302
| 11.797174
| 11.797174
| 0.042876
| -0.738518
| 0.401563
| 384.516
| 352.26
| 384.23006
| 152
| 0
| 0.303673
| -0.458311
| 0.458311
| 0.303673
| 1.071429
| 1.857143
| 2.535714
| 16.556047
| 9.503456
| 2.638018
| -2.550263
| 2.652791
| -2.533635
| 5.672196
| -0.167234
| 2.928306
| 1.565372
| 746.194333
| 20.104084
| 17.331299
| 17.331299
| 13.293461
| 10.846258
| 10.846258
| 9.606
| 9.606
| 8.402157
| 8.402157
| 7.281675
| 7.281675
| -1.76
| 2,145,411.560117
| 19.551847
| 6.936157
| 2.895673
| 167.969352
| 9.473726
| 6.103966
| 5.601051
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 6.42335
| 18.417276
| 81.114217
| 19.262465
| 0
| 19.0628
| 11.938611
| 0
| 0
| 29.086615
| 83.842802
| 0
| 11.649125
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 23.643628
| 19.0628
| 41.430399
| 72.137785
| 11.649125
| 0
| 0
| 0
| 52.6
| 5.601051
| 9.589074
| 0
| 23.457567
| 23.671624
| 44.945751
| 25.841401
| 0
| 0
| 18.920192
| 15.897076
| 11.277426
| 0
| 23.11984
| 0
| 0.644478
| 4.937461
| 0
| 16.453629
| 5.233833
| 0
| 0.75
| 28
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 4
| 2
| 3
| 0
| 3
| 4
| 4.4259
| 105.97
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C
|
3,303
| 10.251875
| 10.251875
| 0.383488
| -5.197724
| 0.365583
| 206.027
| 197.963
| 205.974526
| 68
| 0
| 0.368632
| -0.367735
| 0.368632
| 0.367735
| 1
| 1.181818
| 1.181818
| 31.244089
| 10.852332
| 2.546591
| -2.2388
| 2.664163
| -2.231942
| 7.714592
| 0.145848
| 1.581285
| 5.079499
| 206.825129
| 9.5
| 5.446992
| 7.235846
| 4.5
| 2.335969
| 5.560693
| 2.058879
| 6.329422
| 1.103644
| 4.874144
| 0.169696
| 1.527267
| 0.26
| 88.551982
| 11.26
| 2.638565
| 2.099452
| 62.001243
| 24.680174
| 0
| 0
| 0
| 5.083228
| 15.191525
| 9.130097
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 33.81027
| 15.191525
| 0
| 0
| 0
| 12.006965
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.191525
| 29.763401
| 9.130097
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 135.29
| 20.274752
| 9.130097
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 24.680174
| 20.50375
| 0
| 32.999722
| 5.369599
| 0
| 0
| 0
| 0
| 0.383488
| -10.395448
| 1
| 11
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 5
| 9
| 2
| 0
| 0
| 0
| 0
| -0.9922
| 34.712
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(O)(P(=O)(O)O)P(=O)(O)O
|
3,304
| 9.602454
| 9.602454
| 0.188008
| -0.549028
| 0.650079
| 181.235
| 166.115
| 181.110279
| 72
| 0
| 0.115449
| -0.507955
| 0.507955
| 0.115449
| 1.461538
| 2.230769
| 2.846154
| 16.26866
| 10.101918
| 2.055691
| -2.105305
| 2.166298
| -2.202152
| 5.281485
| 0.175022
| 2.139624
| 2.597151
| 262.856588
| 9.681798
| 7.695392
| 7.695392
| 6.236382
| 4.41431
| 4.41431
| 2.918462
| 2.918462
| 1.842671
| 1.842671
| 1.130973
| 1.130973
| -1.06
| 896.502519
| 10.023752
| 4.842715
| 3.046952
| 78.029501
| 15.529843
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.056471
| 24.240942
| 6.544756
| 6.103966
| 10.213055
| 0
| 0
| 5.316789
| 0
| 13.027704
| 13.089513
| 29.82892
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 23.302568
| 0
| 0
| 18.591155
| 24.265468
| 0
| 0
| 0
| 52.49
| 6.103966
| 5.106527
| 0
| 5.749512
| 6.544756
| 12.108208
| 0
| 24.265468
| 6.923737
| 5.316789
| 5.106527
| 0
| 0
| 0
| 21.792631
| 0.736991
| 0.188008
| 6.673646
| -0.549028
| 3.324419
| 0
| 0.4
| 13
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 4
| 0
| 0
| 0
| 1
| 1.0351
| 51.6103
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCNCC(C1=CC(=CC=C1)O)O
|
3,305
| 6.422343
| 6.422343
| 0.504221
| 0.504221
| 0.699972
| 342.855
| 327.735
| 342.070595
| 116
| 0
| 0.159513
| -0.27582
| 0.27582
| 0.159513
| 1.217391
| 2.043478
| 2.826087
| 35.495692
| 10.034376
| 2.244787
| -2.081755
| 2.339672
| -2.05335
| 7.145879
| 0.869423
| 3.090327
| 1.991488
| 922.573864
| 15.974327
| 12.876032
| 14.448458
| 11.185872
| 7.524013
| 8.718474
| 5.428626
| 6.951026
| 3.969618
| 5.563758
| 2.832563
| 4.221593
| -1.98
| 330,544.414298
| 14.602084
| 5.582101
| 2.312566
| 143.030304
| 0
| 17.370243
| 5.824404
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 21.534149
| 36.723778
| 25.477293
| 21.026683
| 5.711685
| 0
| 28.649411
| 0
| 14.764463
| 4.992405
| 26.813052
| 0
| 63.007328
| 0
| 5.001082
| 0
| 0
| 0
| 22.937726
| 20.476148
| 12.965578
| 6.923737
| 34.576596
| 35.32424
| 5.022633
| 5.001082
| 0
| 43.07
| 0
| 0
| 0
| 0
| 6.544756
| 44.931934
| 4.877147
| 11.336786
| 31.189205
| 27.754568
| 16.593345
| 2.117564
| 8.195802
| 6.12893
| 10.346995
| 3.014153
| 1.760804
| 10.076885
| 0.990055
| 4.64659
| 0
| 0.235294
| 23
| 0
| 4
| 0
| 1
| 1
| 1
| 2
| 3
| 5
| 0
| 6
| 2
| 0
| 0
| 0
| 4
| 4.20402
| 94.146
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
|
3,306
| 11.285827
| 11.285827
| 0.004742
| -0.820305
| 0.905784
| 287.359
| 266.191
| 287.152144
| 112
| 0
| 0.306202
| -0.481141
| 0.481141
| 0.306202
| 1.428571
| 2.238095
| 2.904762
| 16.503832
| 9.859748
| 2.40396
| -2.351145
| 2.415403
| -2.368594
| 5.879742
| -0.148262
| 2.865395
| 2.236501
| 688.645203
| 15.035169
| 12.531295
| 12.531295
| 10.109321
| 7.596528
| 7.596528
| 5.688625
| 5.688625
| 4.602479
| 4.602479
| 3.485702
| 3.485702
| -1.81
| 82,265.476732
| 14.140946
| 5.187314
| 2.141048
| 123.670177
| 14.827369
| 5.601051
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 32.046576
| 30.389368
| 10.902925
| 18.721632
| 14.637928
| 16.87223
| 0
| 4.983979
| 0
| 45.131812
| 6.606882
| 35.019932
| 0
| 0
| 0
| 0
| 0
| 0
| 22.666693
| 27.974094
| 0
| 43.509949
| 18.199101
| 0
| 10.902925
| 0
| 62.32
| 11.570356
| 9.901065
| 0
| 6.420822
| 13.027704
| 24.052272
| 16.513127
| 0
| 6.923737
| 30.106817
| 4.736863
| 5.943025
| 0
| 14.780271
| 10.487763
| 3.883182
| -0.820305
| 6.321298
| 2.449282
| 4.705483
| 0
| 0.470588
| 21
| 2
| 4
| 0
| 1
| 1
| 1
| 1
| 2
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 3
| 3.383
| 81.5545
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 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
|
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
|
3,307
| 12.593174
| 12.593174
| 0.090987
| -0.125398
| 0.78537
| 379.504
| 350.272
| 379.225977
| 148
| 0
| 0.255675
| -0.492262
| 0.492262
| 0.255675
| 1.035714
| 1.785714
| 2.535714
| 16.477633
| 10.091899
| 2.347094
| -2.262527
| 2.338101
| -2.328169
| 5.990594
| 0.075306
| 3.0125
| 1.354897
| 799.749664
| 19.346724
| 16.56393
| 16.56393
| 13.758351
| 10.376815
| 10.376815
| 7.500432
| 7.500432
| 5.681637
| 5.681637
| 4.132778
| 4.132778
| -2.53
| 4,175,228.258771
| 18.815768
| 8.652187
| 3.993967
| 166.835795
| 14.953561
| 18.522169
| 0
| 0
| 5.90718
| 0
| 9.694447
| 0
| 0
| 0
| 24.619923
| 63.186729
| 29.903802
| 0
| 9.5314
| 11.594566
| 0
| 9.799819
| 0
| 32.351978
| 38.102696
| 59.65784
| 0
| 5.749512
| 10.053652
| 5.687386
| 5.749512
| 0
| 48.492907
| 0
| 0
| 48.273418
| 48.530937
| 0
| 0
| 0
| 44.81
| 0
| 4.794537
| 0
| 12.072955
| 6.544756
| 35.715439
| 32.351978
| 0
| 60.354583
| 10.216698
| 4.736863
| 5.915353
| 0
| 16.941394
| 3.5048
| 2.812091
| 0.977844
| 15.87707
| 3.849036
| 6.78908
| 0
| 0.434783
| 28
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 5
| 7
| 0
| 1
| 1
| 4
| 4.1377
| 111.7442
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCN1C(C2=CC=CC=C2C1=O)NC3=CC=C(C=C3)OCCN4CCCCC4
|
3,308
| 13.385114
| 13.385114
| 0.030064
| -1.43627
| 0.429829
| 588.562
| 556.306
| 588.184291
| 226
| 0
| 0.30994
| -0.501699
| 0.501699
| 0.30994
| 0.880952
| 1.571429
| 2.261905
| 16.754316
| 9.657683
| 2.55673
| -2.473103
| 2.56624
| -2.628381
| 5.786322
| -0.364154
| 3.611671
| 1.318237
| 1,352.53256
| 29.283364
| 23.128348
| 23.128348
| 20.282427
| 13.777144
| 13.777144
| 10.988222
| 10.988222
| 8.745948
| 8.745948
| 6.735401
| 6.735401
| -3.33
| 5,287,664,732.043723
| 27.500052
| 10.435802
| 4.258657
| 240.229488
| 57.951349
| 24.415866
| 35.578101
| 12.542454
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 47.87956
| 11.835812
| 39.455231
| 62.745886
| 5.969305
| 0
| 0
| 11.835812
| 55.941529
| 34.226301
| 40.955823
| 0
| 28.747559
| 18.947452
| 0
| 28.747559
| 0
| 92.511108
| 28.478852
| 11.835812
| 35.635964
| 24.265468
| 0
| 0
| 0
| 160.83
| 66.822909
| 20.114119
| 0
| 37.255242
| 28.189378
| 0
| 14.219595
| 31.189205
| 0
| 0
| 42.631767
| 51.526191
| 0
| 13.385114
| 32.515427
| 2.013676
| -1.024854
| 6.926914
| -6.797222
| 1.928629
| 2.859459
| 0.551724
| 42
| 3
| 13
| 1
| 4
| 5
| 2
| 0
| 2
| 13
| 3
| 13
| 5
| 0
| 3
| 3
| 7
| 1.3386
| 138.3454
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 1
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
|
3,309
| 12.23823
| 12.23823
| 0.349314
| -4.313534
| 0.643093
| 248.273
| 237.185
| 248.059504
| 88
| 0
| 0.415912
| -0.378227
| 0.415912
| 0.378227
| 1.3125
| 1.875
| 2.3125
| 32.166576
| 10.179295
| 2.293503
| -2.055637
| 2.298816
| -2.059358
| 8.132971
| -0.137118
| 2.169886
| 2.834827
| 370.645686
| 12.181798
| 8.583213
| 9.39971
| 7.43087
| 4.574109
| 5.559707
| 2.927687
| 4.211989
| 1.726145
| 2.401873
| 1.032346
| 1.498071
| -1.17
| 2,725.376867
| 12.897431
| 5.24683
| 3.767807
| 95.746101
| 5.733667
| 0
| 5.167652
| 0
| 0
| 6.176299
| 0
| 4.992405
| 13.171245
| 0
| 18.685622
| 30.018322
| 0
| 11.250838
| 13.171245
| 22.616923
| 0
| 0
| 10.726072
| 13.100036
| 5.752854
| 29.82892
| 0
| 0
| 5.733667
| 18.858631
| 0
| 11.761885
| 10.920505
| 6.176299
| 0
| 12.487189
| 29.257873
| 0
| 0
| 0
| 38.38
| 11.73975
| 13.171245
| 0
| 0
| 10.855038
| 17.885588
| 23.894619
| 0
| 6.923737
| 4.992405
| 5.733667
| 36.71469
| 1.341389
| 3.961979
| 0.349314
| 5.266575
| 0.773778
| 4.572677
| -4.313534
| 1.916466
| 0
| 0.3
| 16
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 6
| 2
| 0
| 0
| 0
| 1
| 3.4047
| 60.8584
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 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
| 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
|
CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N
|
3,310
| 11.378856
| 11.378856
| 0.309191
| -0.309191
| 0.360702
| 354.49
| 324.25
| 354.219495
| 140
| 0
| 0.330498
| -0.496468
| 0.496468
| 0.330498
| 1.076923
| 1.769231
| 2.384615
| 16.531508
| 9.963006
| 2.077498
| -2.131236
| 2.280325
| -1.991643
| 5.827567
| -0.136767
| 2.575997
| 2.89164
| 762.147877
| 19.68987
| 16.973304
| 16.973304
| 12.294131
| 8.825804
| 8.825804
| 6.302937
| 6.302937
| 4.191703
| 4.191703
| 2.573605
| 2.573605
| -2.55
| 337,514.845046
| 21.492644
| 10.443105
| 6.396027
| 157.265619
| 9.473726
| 5.749512
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 35.953205
| 75.435701
| 6.07602
| 13.71668
| 14.268263
| 12.045325
| 0
| 0
| 0
| 41.542423
| 13.71668
| 69.846483
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 19.685985
| 9.5314
| 20.771212
| 43.025018
| 47.592677
| 0
| 6.07602
| 0
| 35.53
| 0
| 4.794537
| 0
| 5.969305
| 6.606882
| 16.895721
| 28.329826
| 14.033535
| 32.075535
| 38.989619
| 9.473726
| 10.313875
| 0
| 11.378856
| 0
| 6.788184
| 0.617854
| 2.073904
| 11.561496
| 12.396458
| 1.702705
| 0.347826
| 26
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 3
| 7
| 0
| 0
| 0
| 1
| 5.64556
| 109.526
| 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
| 6
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
|
3,311
| 12.13453
| 12.13453
| 0.111479
| -1.20959
| 0.869489
| 291.391
| 266.191
| 291.183444
| 116
| 0
| 0.339482
| -0.458542
| 0.458542
| 0.339482
| 1.380952
| 2
| 2.619048
| 16.556914
| 9.854866
| 2.390684
| -2.472387
| 2.318524
| -2.559532
| 5.759758
| -0.167567
| 2.480436
| 2.001918
| 486.068405
| 15.620956
| 13.243939
| 13.243939
| 9.826204
| 7.491688
| 7.491688
| 6.491176
| 6.491176
| 4.750529
| 4.750529
| 2.856155
| 2.856155
| -1.39
| 43,358.025586
| 15.988744
| 6.1594
| 3.444182
| 126.26907
| 9.84339
| 6.103966
| 6.103966
| 0
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 30.331835
| 46.223978
| 11.580766
| 0
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 57.401554
| 7.047672
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 40.708147
| 9.5314
| 0
| 45.280273
| 30.331835
| 0
| 0
| 0
| 49.77
| 12.073272
| 9.901065
| 0
| 17.684732
| 5.563451
| 12.841643
| 0
| 24.265468
| 6.066367
| 32.718793
| 4.736863
| 5.552927
| 0
| 14.37396
| 10.086373
| 0.680596
| -0.563744
| 9.037785
| 0.408733
| 6.452847
| 2.053856
| 0.588235
| 21
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 1
| 4
| 3
| 0
| 1
| 1
| 2
| 2.5245
| 81.8198
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O
|
3,312
| 9.25235
| 9.25235
| 0.171585
| 0.171585
| 0.69328
| 164.204
| 152.108
| 164.08373
| 64
| 0
| 0.16026
| -0.504255
| 0.504255
| 0.16026
| 1.583333
| 2.333333
| 2.916667
| 16.473995
| 10.128914
| 1.998527
| -2.038017
| 2.257575
| -1.860753
| 5.416095
| 0.372815
| 2.086592
| 2.95956
| 279.16711
| 8.974691
| 7.079077
| 7.079077
| 5.774387
| 3.744063
| 3.744063
| 2.499
| 2.499
| 1.624173
| 1.624173
| 1.015673
| 1.015673
| -1.44
| 552.946875
| 8.654697
| 3.809658
| 1.784008
| 72.109348
| 9.84339
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 12.142387
| 24.117007
| 0
| 7.109798
| 9.84339
| 0
| 0
| 0
| 0
| 6.420822
| 7.109798
| 36.417508
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 12.216325
| 6.420822
| 0
| 5.563451
| 30.854057
| 0
| 0
| 0
| 29.46
| 0
| 5.106527
| 0
| 5.749512
| 5.749512
| 11.984273
| 7.109798
| 12.132734
| 12.142387
| 6.578936
| 4.736863
| 4.947658
| 0
| 0
| 9.25235
| 1.083009
| 0.680243
| 5.272037
| 2.599664
| 3.630572
| 1.534468
| 0.2
| 12
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 2.1293
| 48.5598
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)CC=C)O
|
3,313
| 12.004127
| 12.004127
| 0.261097
| -5.09726
| 0.042682
| 872.894
| 844.67
| 872.054634
| 302
| 0
| 0.296145
| -0.504886
| 0.504886
| 0.296145
| 0.431034
| 0.724138
| 1.017241
| 32.244173
| 10.000101
| 2.280728
| -2.12929
| 2.453972
| -2.079382
| 7.870517
| 0.47582
| 3.094444
| 1.301273
| 3,079.534736
| 42.860714
| 29.454019
| 32.720006
| 26.783768
| 15.901253
| 21.661507
| 12.587537
| 18.147373
| 8.807634
| 12.381943
| 6.036808
| 8.909087
| -6.12
| 1,399,919,185,138.4043
| 41.512128
| 14.363287
| 7.765804
| 328.372248
| 21.68039
| 30.956706
| 11.499024
| 0
| 40.472507
| 0
| 18.210999
| 0
| 43.899688
| 10.2285
| 24.265468
| 84.632217
| 10.772448
| 33.521994
| 62.095242
| 96.141722
| 0
| 0
| 20.457001
| 33.429408
| 11.467335
| 83.923308
| 0
| 22.625927
| 11.467335
| 34.124318
| 11.499024
| 0
| 62.095242
| 40.472507
| 13.847474
| 11.126903
| 112.835339
| 0
| 32.6718
| 0
| 359.42
| 93.700686
| 62.095242
| 0
| 22.147221
| 45.761313
| 24.265468
| 0
| 50.245677
| 0
| 20.457001
| 11.467335
| 134.175207
| 0
| -4.005681
| 36.521011
| 13.151381
| -1.567277
| 15.595441
| 0
| 3.422517
| -20.292599
| 0.058824
| 58
| 10
| 20
| 0
| 0
| 0
| 6
| 0
| 6
| 16
| 8
| 24
| 9
| 0
| 0
| 0
| 6
| 6.67004
| 209.0128
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 2
| 0
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
|
3,314
| 11.099165
| 11.099165
| 0.440594
| -0.440594
| 0.719634
| 221.3
| 202.148
| 221.141579
| 88
| 0
| 0.251962
| -0.492758
| 0.492758
| 0.251962
| 1.25
| 2
| 2.6875
| 16.477524
| 10.162149
| 2.067943
| -2.083248
| 2.170776
| -2.127678
| 5.950505
| 0.099601
| 2.289669
| 2.437457
| 336.459408
| 11.803119
| 9.738782
| 9.738782
| 7.753219
| 5.770056
| 5.770056
| 3.769532
| 3.769532
| 2.407975
| 2.407975
| 1.507031
| 1.507031
| -1.51
| 4,132.852712
| 12.559013
| 6.879505
| 3.927522
| 96.600956
| 10.47053
| 5.749512
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 38.318936
| 18.553556
| 0
| 12.170333
| 9.5314
| 5.90718
| 0
| 0
| 5.733667
| 32.607024
| 6.606882
| 29.82892
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 12.514062
| 0
| 0
| 42.965012
| 24.265468
| 0
| 0
| 0
| 52.32
| 5.90718
| 4.794537
| 0
| 0
| 17.919845
| 12.841643
| 12.841643
| 18.199101
| 6.066367
| 6.923737
| 10.47053
| 5.544177
| 0
| 11.099165
| 0
| 5.704042
| 0.148756
| 7.084798
| 4.606025
| 2.813036
| 0
| 0.461538
| 16
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 7
| 0
| 0
| 0
| 1
| 2.7446
| 64.5969
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCCOC1=CC=CC=C1C(=O)N
|
3,315
| 13.006688
| 13.006688
| 0.011037
| -1.776233
| 0.200533
| 498.66
| 456.324
| 498.298139
| 198
| 0
| 0.309722
| -0.457886
| 0.457886
| 0.309722
| 1.194444
| 1.888889
| 2.555556
| 16.563937
| 9.596494
| 2.826596
| -2.500958
| 2.761662
| -2.607071
| 6.044449
| -0.186347
| 3.220898
| 1.606087
| 1,034.039336
| 26.518297
| 22.289636
| 22.289636
| 16.895902
| 13.416308
| 13.416308
| 12.024364
| 12.024364
| 9.562919
| 9.562919
| 7.582119
| 7.582119
| -2.02
| 68,741,698.205342
| 27.026566
| 9.375505
| 3.876649
| 214.360126
| 20.056445
| 11.202102
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 76.992713
| 36.829496
| 29.58953
| 18.628754
| 29.64552
| 11.75255
| 0
| 0
| 29.086615
| 89.946768
| 6.606882
| 47.60233
| 0
| 0
| 0
| 0
| 0
| 0
| 50.482167
| 14.325937
| 29.086615
| 73.143616
| 47.60233
| 0
| 0
| 0
| 104.06
| 34.053955
| 24.908657
| 0
| 43.036888
| 17.567031
| 19.262465
| 0
| 12.999757
| 31.227818
| 26.847232
| 4.736863
| 6.204135
| 0
| 25.917682
| 33.973889
| -3.355845
| -2.498397
| 0
| 15.217262
| 9.541274
| 0
| 0.666667
| 36
| 3
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 3
| 6
| 8
| 2
| 0
| 2
| 4
| 4.2029
| 137.7264
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCC=CC=CCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C
|
3,316
| 11.986917
| 11.986917
| 0.05691
| -0.504332
| 0.247208
| 363.561
| 325.257
| 363.293743
| 148
| 0
| 0.222429
| -0.353248
| 0.353248
| 0.222429
| 0.884615
| 1.423077
| 1.961538
| 19.141205
| 10.044719
| 2.09854
| -2.088931
| 2.06425
| -2.301995
| 5.776558
| -0.124204
| 2.650158
| 3.578155
| 437.488772
| 19.296836
| 16.76054
| 16.76054
| 12.718744
| 10.155639
| 10.155639
| 6.546914
| 6.546914
| 4.06516
| 4.06516
| 2.382939
| 2.382939
| -1.64
| 432,513.744444
| 24.36
| 19.681667
| 17.191736
| 159.886485
| 5.316789
| 6.674591
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.390415
| 0
| 0
| 75.297278
| 44.945751
| 12.462662
| 0
| 9.184952
| 5.90718
| 0
| 5.316789
| 5.917906
| 71.634869
| 13.219347
| 48.608161
| 0
| 0
| 5.316789
| 4.390415
| 0
| 0
| 19.126527
| 4.794537
| 5.917906
| 71.634869
| 48.608161
| 0
| 0
| 0
| 29.1
| 6.674591
| 9.184952
| 0
| 18.369842
| 0
| 32.104108
| 25.683286
| 0
| 6.923737
| 60.848687
| 0
| 11.986917
| 0
| 11.569688
| 2.576888
| 0
| -0.119342
| 0
| 27.257312
| 3.728538
| 0
| 0.608696
| 26
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 16
| 0
| 0
| 0
| 0
| 6.4638
| 111.9357
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCF
|
3,317
| 14.180148
| 14.180148
| 0
| -1.440023
| 0.124559
| 904.576
| 855.184
| 903.271104
| 335
| 1
| 3
| -0.663986
| 3
| 0.663986
| 0.870968
| 1.516129
| 2.129032
| null | null | null | null | null | null | null | null | 3.83256
| 0.000006
| 2,232.475185
| 44.343842
| 34.125434
| 35.113046
| 28.656067
| 20.518992
| 20.518992
| 17.849539
| 17.849539
| 14.220656
| 14.220656
| 11.512386
| 11.512386
| -5.356494
| 11,498,526,163,625.62
| 46.153479
| 17.07476
| 8.180386
| 365.289069
| 52.200649
| 0
| 5.783245
| 11.814359
| 0
| 46.33795
| 43.348702
| 0
| 5.697039
| 29.202756
| 24.974377
| 78.847509
| 49.651605
| 18.883484
| 80.380358
| 58.72892
| 0
| 10.300767
| 45.227677
| 121.485519
| 0
| 50.618435
| 0
| 0
| 16.034435
| 0
| 0
| 0
| 96.434995
| 74.110186
| 34.501605
| 106.991271
| 22.462503
| 0
| 16.206682
| 0
| 330.42
| 113.047563
| 63.888934
| 0
| 121.382681
| 16.838588
| 0
| 0
| 12.999757
| 6.923737
| 5.316789
| 26.343628
| 0
| 0
| 112.081617
| 63.315493
| 4.032564
| -10.487177
| -1.687757
| -0.908831
| 3.570757
| 0
| 0.595238
| 62
| 8
| 19
| 1
| 5
| 6
| 0
| 1
| 1
| 9
| 7
| 20
| 15
| 0
| 3
| 3
| 7
| 2.9294
| 211.8211
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 5
| 5
| 8
| 3
| 0
| 0
| 1
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC(=O)NC13CC4C(C(C(=N4)CC5=C(C6=C([N-]5)C(=C7C(C(C(=CC(C2CCC(=O)O)[N-]3)[N-]7)CC(=O)O)CCC(=O)O)C(=O)CC6)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni+3]
|
3,318
| 14.226321
| 14.226321
| 0.032832
| -1.293322
| 0.12018
| 848.907
| 796.491
| 848.359236
| 328
| 0
| 0.307396
| -0.48123
| 0.48123
| 0.307396
| 0.852459
| 1.508197
| 2.131148
| 16.377761
| 9.630355
| 2.669105
| -2.423792
| 2.580808
| -2.596689
| 6.227754
| -0.138809
| 3.83256
| 1.533072
| 2,225.089991
| 44.343842
| 33.967565
| 33.967565
| 28.656067
| 20.681434
| 20.681434
| 18.088581
| 18.088581
| 14.515931
| 14.515931
| 11.852902
| 11.852902
| -5.85
| 11,498,526,163,625.62
| 43.246356
| 15.879045
| 7.716233
| 349.242316
| 46.88386
| 0
| 5.783245
| 11.814359
| 0
| 29.846526
| 48.665491
| 0
| 0
| 0
| 13.847474
| 54.722022
| 102.873898
| 35.813377
| 63.888934
| 58.72892
| 0
| 20.934344
| 45.227677
| 121.485519
| 0
| 39.984858
| 0
| 0
| 21.684033
| 0
| 0
| 0
| 101.418973
| 57.618762
| 34.501605
| 106.991271
| 22.462503
| 0
| 5.573105
| 0
| 327.97
| 100.843496
| 63.888934
| 0
| 100.010428
| 33.923483
| 0
| 0
| 12.999757
| 6.923737
| 20.934344
| 10.726072
| 0
| 0
| 110.741557
| 60.246856
| 5.295056
| -9.909507
| -1.470743
| -0.132856
| 3.646304
| 0
| 0.595238
| 61
| 11
| 19
| 1
| 5
| 6
| 0
| 1
| 1
| 11
| 10
| 19
| 15
| 0
| 3
| 3
| 7
| 1.7346
| 212.4052
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 5
| 5
| 8
| 3
| 0
| 0
| 1
| 1
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC(=O)NC13CC4C(C(C(=N4)CC5=C(C6=C(N5)C(=C7C(C(C(=CC(C2CCC(=O)O)N3)N7)CC(=O)O)CCC(=O)O)C(=O)CC6)CC(=O)O)(C)CC(=O)N)CCC(=O)O
|
3,319
| 9.50151
| 9.50151
| 0.786282
| -0.856384
| 0.400102
| 260.377
| 236.185
| 260.17763
| 104
| 0
| 0.13389
| -0.376687
| 0.376687
| 0.13389
| 1
| 1.631579
| 2.263158
| 16.266419
| 10.111799
| 1.905378
| -1.965031
| 2.0493
| -1.966747
| 5.305095
| 0.279541
| 2.419041
| 3.777316
| 373.53692
| 14.347089
| 11.730926
| 11.730926
| 9.201907
| 6.867351
| 6.867351
| 4.295093
| 4.295093
| 2.518582
| 2.518582
| 1.417957
| 1.417957
| -1.48
| 13,326.499527
| 17.52
| 12.96359
| 12.762131
| 116.786037
| 10.213055
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 63.178868
| 30.758532
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 57.6566
| 0
| 24.806996
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 22.420988
| 0
| 23.681737
| 45.448667
| 24.806996
| 0
| 0
| 0
| 40.46
| 12.207933
| 5.106527
| 0
| 0
| 0
| 12.841643
| 31.759307
| 6.07602
| 6.07602
| 37.18441
| 5.106527
| 0
| 0
| 0
| 18.550755
| 0
| 9.999802
| 0
| 10.526132
| 5.589978
| 0
| 0.529412
| 19
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 8
| 0
| 0
| 0
| 0
| 2.8177
| 80.2786
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCCCC=CC(C#CC#CC(C=C)O)O
|
3,320
| 9.045843
| 9.045843
| 0.729985
| -0.765775
| 0.390506
| 244.378
| 220.186
| 244.182715
| 98
| 0
| 0.133629
| -0.376687
| 0.376687
| 0.133629
| 1.111111
| 1.888889
| 2.611111
| 16.264455
| 10.114889
| 1.856419
| -1.948689
| 2.047728
| -1.93893
| 5.287193
| 0.280947
| 2.393405
| 3.498064
| 343.277057
| 13.476845
| 11.413469
| 11.413469
| 8.80806
| 6.748946
| 6.748946
| 4.130071
| 4.130071
| 2.455125
| 2.455125
| 1.390029
| 1.390029
| -1.44
| 9,104.514234
| 16.56
| 13.624267
| 12.628681
| 111.991803
| 5.106527
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.254888
| 24.682512
| 6.420822
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 57.973455
| 0
| 24.806996
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 23.681737
| 51.869489
| 24.806996
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 0
| 12.841643
| 38.180128
| 0
| 0
| 49.33645
| 5.106527
| 0
| 0
| 0
| 9.045843
| 0
| 10.767395
| 0
| 13.364293
| 5.655802
| 0
| 0.529412
| 18
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 8
| 0
| 0
| 0
| 0
| 3.8469
| 78.8888
| 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
| 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
| 4
| 0
|
CCCCCCCC=CCC#CC#CC(C=C)O
|
3,321
| 13.011064
| 13.011064
| 0.077001
| -5.771605
| 0.335502
| 524.586
| 486.282
| 524.272514
| 206
| 0
| 0.425758
| -0.39267
| 0.425758
| 0.39267
| 1.083333
| 1.722222
| 2.333333
| 19.4252
| 9.604085
| 2.692272
| -2.443077
| 2.597884
| -2.562991
| 5.383344
| -0.369819
| 3.105985
| 1.691358
| 859.715216
| 27.104084
| 20.929054
| 20.929054
| 16.509674
| 12.817222
| 12.817222
| 11.389279
| 11.389279
| 9.124942
| 9.124942
| 7.004481
| 7.004481
| -1.32
| 37,722,615.612982
| 29.23914
| 10.446143
| 5.578124
| 208.517357
| 15.319582
| 0
| 0
| 0
| 5.601051
| 12.352597
| 0
| 0
| 26.34249
| 0
| 44.572376
| 85.681491
| 6.420822
| 12.207933
| 41.662072
| 0
| 0
| 0
| 23.168709
| 108.217271
| 0
| 35.450289
| 0
| 0
| 0
| 26.34249
| 0
| 0
| 45.481163
| 0
| 23.168709
| 78.055691
| 35.450289
| 0
| 0
| 0
| 60.69
| 36.582402
| 41.662072
| 0
| 42.431173
| 11.993926
| 37.677213
| 5.573105
| 0
| 12.999757
| 19.578693
| 0
| 78.066386
| 0
| 0
| 29.543037
| -2.079736
| 0.354985
| 0
| -5.244392
| 8.026387
| 0
| 0.777778
| 36
| 3
| 3
| 3
| 0
| 3
| 0
| 0
| 0
| 3
| 3
| 9
| 6
| 3
| 0
| 3
| 3
| 6.7895
| 124.8004
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
|
3,322
| 10.955526
| 10.955526
| 0.111635
| -0.369055
| 0.733115
| 321.337
| 302.185
| 321.143704
| 124
| 0
| 0.302135
| -0.465443
| 0.465443
| 0.302135
| 1.217391
| 1.869565
| 2.478261
| 16.544996
| 10.086985
| 2.142666
| -2.162545
| 2.133796
| -2.207812
| 5.700791
| -0.145911
| 2.880019
| 2.010437
| 681.532496
| 16.819626
| 13.059676
| 13.059676
| 10.952397
| 7.1548
| 7.1548
| 5.134884
| 5.134884
| 3.199761
| 3.199761
| 2.03915
| 2.03915
| -2.71
| 144,286.080163
| 16.656938
| 7.521785
| 4.904415
| 132.365648
| 19.774493
| 5.516701
| 5.647177
| 5.948339
| 0
| 11.938611
| 9.589074
| 9.967957
| 4.983979
| 0
| 0
| 6.420822
| 26.310137
| 25.737928
| 19.0628
| 29.050828
| 0
| 19.519035
| 5.917906
| 26.813052
| 18.947431
| 12.524164
| 0
| 0
| 5.733667
| 5.948339
| 0
| 0
| 44.67141
| 25.607557
| 5.917906
| 20.268296
| 12.524164
| 0
| 11.163878
| 0
| 122.22
| 0
| 9.589074
| 0
| 37.01862
| 24.129456
| 0
| 13.847474
| 12.524164
| 4.5671
| 14.951936
| 15.207393
| 11.859383
| 0
| 34.156695
| 0
| 6.875802
| -0.67324
| 0
| 3.826198
| 3.62183
| 0
| 0.5
| 23
| 2
| 9
| 0
| 0
| 0
| 0
| 2
| 2
| 9
| 1
| 9
| 7
| 0
| 0
| 0
| 2
| 0.541
| 81.1084
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
|
3,323
| 10.648671
| 10.648671
| 0.014378
| -3.916263
| 0.286612
| 337.456
| 322.336
| 337.044936
| 112
| 0
| 0.318367
| -0.386402
| 0.386402
| 0.318367
| 1.4
| 2.1
| 2.7
| 32.23843
| 10.459002
| 2.03507
| -1.991233
| 2.214128
| -2.213588
| 7.980681
| 0.599311
| 2.684805
| 2.366985
| 603.341617
| 15.173362
| 10.390954
| 12.840444
| 9.259839
| 5.248628
| 8.786201
| 3.558269
| 6.712511
| 1.761346
| 4.026345
| 1.08692
| 3.170968
| -1.37
| 18,919.819448
| 16.683677
| 7.422319
| 7.275834
| 124.285596
| 17.201002
| 5.83562
| 5.959555
| 5.131558
| 0
| 10.209329
| 0
| 10.122952
| 25.172087
| 15.734497
| 0
| 0
| 23.306592
| 5.693928
| 8.417797
| 50.234733
| 0
| 4.983979
| 31.730092
| 12.173675
| 5.752854
| 11.073991
| 0
| 0
| 22.339976
| 5.131558
| 0
| 23.098671
| 30.949803
| 15.962183
| 0
| 12.11475
| 14.770178
| 0
| 0
| 0
| 175.83
| 10.209329
| 8.417797
| 0
| 11.795174
| 23.058087
| 5.693928
| 23.098671
| 0
| 5.380063
| 14.374094
| 22.339976
| 24.459977
| 2.863503
| 8.02684
| 7.0706
| 16.735598
| 1.184356
| 0
| 0.325389
| 0
| -3.916263
| 0.375
| 20
| 8
| 9
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 4
| 12
| 7
| 0
| 0
| 0
| 1
| -0.768
| 83.0924
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 4
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
|
3,324
| 13.218482
| 13.218482
| 0.085937
| 0.085937
| 0.61224
| 377.532
| 346.284
| 377.246713
| 148
| 0
| 0.274664
| -0.297545
| 0.297545
| 0.274664
| 0.928571
| 1.5
| 2.071429
| 16.143478
| 10.020646
| 2.230063
| -2.256991
| 2.207345
| -2.31437
| 5.343548
| 0.239899
| 2.927102
| 1.915985
| 954.765383
| 20.258784
| 17.592306
| 17.592306
| 13.396755
| 10.001247
| 10.001247
| 7.94504
| 7.94504
| 5.527975
| 5.527975
| 3.799245
| 3.799245
| -2.59
| 2,083,394.184089
| 20.152186
| 8.613065
| 4.121354
| 167.568631
| 0
| 0
| 0
| 0
| 5.559267
| 0
| 14.37625
| 4.681803
| 0
| 0
| 62.378411
| 44.006322
| 25.197721
| 11.381314
| 0
| 0
| 0
| 14.263516
| 7.047672
| 45.696537
| 7.047672
| 87.838306
| 0
| 5.687386
| 5.559267
| 0
| 0
| 0
| 27.353028
| 20.01325
| 0
| 43.509949
| 65.458208
| 0
| 5.687386
| 0
| 30.17
| 0
| 4.794537
| 0
| 11.477173
| 6.041841
| 29.910344
| 5.563451
| 4.681803
| 42.06131
| 63.050629
| 0
| 3.818558
| 0
| 15.554779
| 0
| 4.323154
| 0.177307
| 20.818252
| 0.98779
| 7.187857
| 4.132304
| 0.375
| 28
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 0
| 4
| 7
| 0
| 0
| 0
| 3
| 4.3624
| 116.174
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3
|
3,325
| 8.715045
| 8.715045
| 0.161807
| 0.161807
| 0.63303
| 222.372
| 196.164
| 222.198365
| 92
| 0
| 0.061444
| -0.392297
| 0.392297
| 0.061444
| 0.8125
| 1.3125
| 1.8125
| 16.249497
| 10.065586
| 1.907657
| -2.003383
| 2.104762
| -1.820366
| 5.04793
| 0.341224
| 2.170474
| 3.788179
| 265.159539
| 12.388905
| 11.214798
| 11.214798
| 7.557749
| 6.114105
| 6.114105
| 4.642353
| 4.642353
| 2.562484
| 2.562484
| 1.494715
| 1.494715
| -0.82
| 2,341.941797
| 15.18
| 9.409142
| 9.724282
| 100.573865
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34.947374
| 53.378235
| 0
| 6.606882
| 5.106527
| 0
| 0
| 0
| 0
| 53.378235
| 6.606882
| 34.947374
| 0
| 0
| 0
| 0
| 0
| 0
| 11.713409
| 0
| 0
| 53.378235
| 34.947374
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 0
| 25.683286
| 16.719314
| 0
| 6.07602
| 39.846989
| 5.106527
| 0
| 0
| 0
| 8.715045
| 4.138584
| 0
| 0
| 10.9323
| 8.714072
| 0
| 0.6
| 16
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 7
| 0
| 0
| 0
| 0
| 4.3979
| 72.4988
| 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
| 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
|
CC(=CCCC(=CCCC(=CCO)C)C)C
|
3,326
| 10.365983
| 10.365983
| 0.187653
| -0.739836
| 0.443194
| 296.476
| 268.252
| 296.181001
| 114
| 0
| 0.312963
| -0.480623
| 0.480623
| 0.312963
| 0.95
| 1.5
| 2.05
| 32.166491
| 10.066443
| 1.95338
| -2.012499
| 2.119189
| -1.975087
| 7.995692
| -0.13343
| 2.336628
| 3.819623
| 374.451243
| 15.380469
| 13.238402
| 14.054898
| 9.413591
| 7.156512
| 8.311212
| 5.368645
| 6.398902
| 2.897919
| 3.751363
| 1.686299
| 2.381139
| -0.96
| 14,872.638094
| 19.04
| 11.832711
| 13.471168
| 127.588382
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.761885
| 34.947374
| 53.378235
| 5.752854
| 5.752854
| 9.901065
| 17.73119
| 0
| 0
| 0
| 53.378235
| 11.505707
| 34.947374
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 22.58154
| 4.794537
| 0
| 53.378235
| 34.947374
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 5.752854
| 0
| 31.43614
| 28.481199
| 0
| 0
| 45.923009
| 5.106527
| 0
| 1.445411
| 10.365983
| 8.532939
| 4.182619
| 0.240873
| 0
| 11.14942
| 8.582756
| 0
| 0.588235
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 10
| 0
| 0
| 0
| 0
| 5.2234
| 90.3738
| 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
| 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
| 1
| 0
|
CC(=CCCC(=CCCC(=CCSCC(=O)O)C)C)C
|
3,327
| 11.974252
| 11.974252
| 0.045185
| -1.099173
| 0.72872
| 285.321
| 270.201
| 285.067094
| 104
| 0
| 0.353083
| -0.476538
| 0.476538
| 0.353083
| 1.578947
| 2.315789
| 2.842105
| 32.166712
| 9.918181
| 2.581174
| -2.430582
| 2.520577
| -2.602856
| 8.037105
| -0.15628
| 2.916463
| 1.912372
| 468.740201
| 13.731686
| 10.405355
| 11.221852
| 9.019745
| 6.289286
| 7.168939
| 5.002713
| 6.161225
| 3.750702
| 5.206405
| 2.820359
| 4.520632
| -1.05
| 26,245.249352
| 12.957406
| 4.50163
| 1.794242
| 113.954518
| 14.949918
| 11.070912
| 0
| 5.90718
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 11.761885
| 19.76538
| 11.512018
| 18.125839
| 24.538992
| 23.63837
| 0
| 4.89991
| 5.917906
| 37.347186
| 6.606882
| 10.602176
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 51.178137
| 14.325937
| 5.917906
| 19.76538
| 10.602176
| 0
| 0
| 0
| 87.07
| 17.991178
| 19.802129
| 0
| 23.082058
| 11.512018
| 12.841643
| 16.661795
| 6.923737
| 0
| 0
| 4.736863
| 5.530173
| 1.353194
| 25.295823
| 18.639946
| 0.045185
| -1.922183
| 0
| 0.705638
| 2.185555
| 0
| 0.666667
| 19
| 2
| 6
| 0
| 3
| 3
| 0
| 0
| 0
| 5
| 2
| 7
| 3
| 0
| 2
| 2
| 3
| 0.3737
| 67.0316
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O
|
3,328
| 11.855604
| 11.855604
| 0.312523
| -4.748131
| 0.662859
| 254.171
| 249.131
| 254.041545
| 92
| 0
| 0.572596
| -0.405797
| 0.572596
| 0.405797
| 1.166667
| 1.722222
| 2.166667
| 19.422438
| 10.289188
| 2.303983
| -2.083708
| 2.233158
| -2.164861
| 6.099402
| -0.274185
| 2.303918
| 2.706055
| 506.029378
| 13.596012
| 8.693184
| 8.693184
| 8.442002
| 4.440989
| 4.440989
| 2.868001
| 2.868001
| 1.596503
| 1.596503
| 0.926595
| 0.926595
| -2.74
| 7,630.576
| 13.325531
| 5.54728
| 4.409587
| 99.701803
| 4.736863
| 17.887954
| 0
| 5.711685
| 0
| 6.362359
| 5.425791
| 0
| 15.625191
| 13.171245
| 0
| 24.265468
| 0
| 5.687386
| 17.908108
| 11.399071
| 10.523783
| 0
| 5.101408
| 6.362359
| 5.425791
| 24.265468
| 0
| 17.887954
| 10.162654
| 18.858631
| 5.749512
| 0
| 12.074044
| 0
| 22.662226
| 0
| 29.366876
| 0
| 0
| 0
| 81.2
| 12.074044
| 13.171245
| 0
| 5.749512
| 5.687386
| 12.132734
| 24.271177
| 0
| 0
| 15.264062
| 10.523783
| 39.223132
| 0
| 0
| 20.191493
| 2.257737
| -0.377019
| 7.702787
| -4.748131
| 0
| 0
| 0.1
| 18
| 1
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 1
| 8
| 3
| 0
| 0
| 0
| 1
| 2.40026
| 55.4087
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F
|
3,329
| 10.540757
| 10.540757
| 0.034352
| -0.870365
| 0.796471
| 238.243
| 224.131
| 238.095357
| 92
| 0
| 0.40401
| -0.448923
| 0.448923
| 0.40401
| 1
| 1.470588
| 1.882353
| 16.557261
| 10.011475
| 2.146626
| -2.156582
| 2.159101
| -2.232754
| 5.647755
| 0.115618
| 2.292863
| 2.643964
| 362.317638
| 12.673362
| 9.166009
| 9.166009
| 8.092224
| 4.987052
| 4.987052
| 3.367687
| 3.367687
| 2.12453
| 2.12453
| 1.331218
| 1.331218
| -2.24
| 5,713.813756
| 12.827751
| 6.365816
| 4.873705
| 98.48603
| 20.941061
| 13.213764
| 0
| 0
| 0
| 12.18648
| 0
| 9.589074
| 0
| 0
| 30.331835
| 5.563451
| 0
| 5.917906
| 19.0628
| 12.18648
| 0
| 0
| 11.467335
| 5.917906
| 13.213764
| 35.895287
| 0
| 0
| 11.467335
| 9.589074
| 0
| 0
| 25.400244
| 9.473726
| 0
| 11.481358
| 30.331835
| 0
| 0
| 0
| 104.64
| 12.18648
| 9.589074
| 0
| 19.13167
| 0
| 5.563451
| 0
| 0
| 30.331835
| 0
| 20.941061
| 9.394904
| 0
| 21.081514
| 0
| 10.632732
| -0.281296
| 9.177505
| -1.740729
| 0.068704
| 0
| 0.272727
| 17
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 6
| 5
| 0
| 0
| 0
| 1
| 0.9608
| 60.2538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
|
3,330
| 10.523623
| 10.523623
| 0.078442
| -0.798647
| 0.84876
| 212.248
| 200.152
| 212.08373
| 80
| 0
| 0.307315
| -0.480986
| 0.480986
| 0.307315
| 0.875
| 1.4375
| 2
| 16.365161
| 10.03043
| 2.005369
| -2.021295
| 2.187099
| -1.988365
| 5.708036
| -0.135726
| 2.303219
| 2.228677
| 471.848345
| 11.380469
| 8.758721
| 8.758721
| 7.75402
| 5.116889
| 5.116889
| 3.633464
| 3.633464
| 2.416408
| 2.416408
| 1.62027
| 1.62027
| -2.09
| 5,601.429255
| 10.42856
| 4.619631
| 2.479717
| 94.174137
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 54.597304
| 16.690354
| 0
| 6.420822
| 9.901065
| 5.969305
| 0
| 0
| 0
| 6.420822
| 0
| 60.160755
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 11.075833
| 11.215359
| 0
| 5.563451
| 54.597304
| 0
| 11.126903
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 16.690354
| 0
| 0
| 54.597304
| 0
| 5.106527
| 0
| 0
| 10.523623
| 8.653245
| 3.075273
| -0.798647
| 17.634731
| 0.078442
| 0
| 0
| 0.071429
| 16
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 2
| 2.9807
| 63.2178
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O
|
3,331
| 12.580764
| 12.580764
| 0.210184
| -0.737083
| 0.796446
| 384.259
| 365.107
| 383.069113
| 134
| 0
| 0.33624
| -0.46558
| 0.46558
| 0.33624
| 1.12
| 1.72
| 2.28
| 35.498262
| 9.800949
| 2.384222
| -2.303718
| 2.428959
| -2.320254
| 6.421896
| -0.138607
| 2.559011
| 2.738931
| 783.280786
| 18.72325
| 14.40543
| 15.917288
| 11.827805
| 7.708534
| 8.464463
| 5.49046
| 6.275624
| 3.953486
| 4.787007
| 2.90839
| 3.325335
| -1.98
| 278,594.418838
| 19.346123
| 7.933237
| 3.672813
| 156.132201
| 14.790515
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 35.334614
| 32.40103
| 11.394079
| 40.826061
| 19.0628
| 35.14049
| 0
| 5.316789
| 0
| 26.689118
| 13.71668
| 56.348107
| 0
| 0
| 5.316789
| 0
| 0
| 23.20188
| 25.65529
| 19.0628
| 0
| 32.252569
| 40.739389
| 10.045267
| 0
| 0
| 64.63
| 17.856517
| 9.589074
| 0
| 11.629515
| 33.126372
| 0
| 7.109798
| 38.970313
| 0
| 5.316789
| 32.675606
| 10.100647
| 12.523859
| 24.99982
| 3.660645
| 2.303928
| -1.817837
| 5.087607
| 0
| 5.410709
| 1.286178
| 0.333333
| 25
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 1
| 7
| 4
| 0
| 0
| 0
| 2
| 3.9643
| 96.3877
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 2
| 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
|
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
|
3,332
| 11.168686
| 11.168686
| 0.373807
| -0.548204
| 0.769596
| 299.355
| 286.251
| 299.072848
| 106
| 0
| 0.41319
| -0.452572
| 0.452572
| 0.41319
| 1.190476
| 2
| 2.761905
| 32.166579
| 10.304196
| 2.071567
| -2.003781
| 2.291812
| -2.112855
| 7.990073
| 0.186461
| 2.892627
| 1.842357
| 770.944595
| 14.65649
| 11.290761
| 12.107257
| 10.241515
| 6.320676
| 7.137173
| 4.296062
| 5.442995
| 2.838111
| 3.835615
| 1.883745
| 2.761987
| -2.47
| 101,137.807672
| 13.510187
| 5.884697
| 3.168294
| 125.276894
| 9.720841
| 0
| 0
| 5.948339
| 0
| 6.09324
| 5.316789
| 9.778516
| 0
| 0
| 29.960986
| 30.331835
| 9.790967
| 18.143199
| 9.5314
| 34.836866
| 0
| 9.967957
| 0
| 9.790967
| 12.426586
| 48.530937
| 0
| 0
| 5.316789
| 10.742876
| 0
| 11.761885
| 23.170995
| 4.736863
| 0
| 0
| 58.321903
| 0
| 11.033401
| 0
| 67.01
| 6.09324
| 4.794537
| 0
| 0
| 5.948339
| 15.928885
| 12.005281
| 11.761885
| 36.398202
| 32.154343
| 0
| 4.53871
| 1.670285
| 20.760982
| 2.515558
| 1.653842
| 0.373807
| 16.056258
| -0.548204
| 0
| 1.312096
| 0.066667
| 21
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 3
| 3.8924
| 82.6864
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
|
3,333
| 11.733597
| 11.733597
| 0.041684
| -0.949763
| 0.831821
| 254.285
| 240.173
| 254.094294
| 96
| 0
| 0.303302
| -0.48122
| 0.48122
| 0.303302
| 0.789474
| 1.368421
| 1.947368
| 16.365242
| 10.008605
| 2.080031
| -2.031856
| 2.193598
| -2.030579
| 5.973332
| -0.136469
| 2.456375
| 2.104033
| 570.702858
| 13.664926
| 10.374076
| 10.374076
| 9.164704
| 6.071013
| 6.071013
| 4.260291
| 4.260291
| 2.879925
| 2.879925
| 1.843975
| 1.843975
| -2.42
| 23,817.009904
| 13.02212
| 5.956551
| 3.517568
| 111.065544
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 54.597304
| 11.126903
| 11.984273
| 6.420822
| 14.695602
| 11.75255
| 0
| 0
| 0
| 12.841643
| 0
| 60.160755
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 16.859078
| 4.794537
| 0
| 23.199632
| 54.597304
| 0
| 11.126903
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 18.624888
| 5.563451
| 11.126903
| 0
| 12.132734
| 42.464569
| 0
| 5.106527
| 0
| 0
| 22.155567
| 8.549835
| 2.683658
| -1.086789
| 17.115104
| -0.084041
| 0
| 0
| 0.125
| 19
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 5
| 0
| 0
| 0
| 2
| 3.4011
| 73.0783
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O
|
3,334
| 3.668895
| 3.668895
| 0.373515
| 0.373515
| 0.601683
| 315.46
| 290.26
| 315.1987
| 122
| 0
| 0.029129
| -0.310164
| 0.310164
| 0.029129
| 0.625
| 1.041667
| 1.5
| 14.891212
| 9.882831
| 2.137887
| -2.203421
| 2.272682
| -2.214003
| 5.318743
| 0.539933
| 2.669889
| 1.668828
| 667.293786
| 16.614673
| 14.229168
| 14.229168
| 11.843337
| 8.725903
| 8.725903
| 6.249124
| 6.249124
| 4.586992
| 4.586992
| 3.200219
| 3.200219
| -2.38
| 477,589.726924
| 16.476813
| 8.465962
| 4.333406
| 144.920164
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90.995506
| 36.57967
| 11.959747
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 25.304306
| 6.544756
| 107.685861
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 6.544756
| 0
| 0
| 41.99466
| 90.995506
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 11.959747
| 12.965578
| 16.690354
| 0
| 0
| 103.236032
| 0
| 0
| 0
| 0
| 3.668895
| 4.115001
| 0.433216
| 32.638949
| 1.088492
| 3.222114
| 0
| 0.217391
| 24
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 1
| 1
| 7
| 0
| 0
| 0
| 3
| 5.5594
| 102.2037
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3
|
3,335
| 12.437748
| 12.437748
| 0.188411
| -4.252547
| 0.83836
| 231.261
| 215.133
| 231.123484
| 90
| 0
| 0.415919
| -0.314202
| 0.415919
| 0.314202
| 1.3125
| 2
| 2.5625
| 19.413171
| 10.040847
| 2.297916
| -2.133617
| 2.291713
| -2.271731
| 5.257258
| -0.137185
| 2.167072
| 2.750582
| 333.280912
| 12.181798
| 9.434858
| 9.434858
| 7.43087
| 5.326801
| 5.326801
| 3.860986
| 3.860986
| 2.348783
| 2.348783
| 1.648812
| 1.648812
| -1.03
| 2,704.505391
| 13.0368
| 5.344161
| 3.850066
| 93.667524
| 5.316789
| 0
| 0
| 0
| 0
| 6.176299
| 0
| 0
| 13.171245
| 0
| 25.122838
| 31.519134
| 6.041841
| 5.563451
| 13.171245
| 0
| 0
| 5.316789
| 0
| 32.486435
| 6.544756
| 35.392371
| 0
| 0
| 5.316789
| 13.171245
| 0
| 0
| 12.586597
| 12.59712
| 0
| 24.974377
| 24.265468
| 0
| 0
| 0
| 12.03
| 11.73975
| 13.171245
| 0
| 6.041841
| 11.984273
| 12.611123
| 12.132734
| 6.066367
| 13.847474
| 5.316789
| 0
| 37.313244
| 0
| 0
| 3.170911
| 0.136087
| 0
| 5.683608
| -3.643658
| 4.756475
| 0
| 0.5
| 16
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 1
| 3.2459
| 58.2867
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
|
3,336
| 9.65162
| 9.65162
| 0.272083
| -0.272083
| 0.72506
| 164.248
| 148.12
| 164.120115
| 66
| 0
| 0.078961
| -0.388422
| 0.388422
| 0.078961
| 1.25
| 1.916667
| 2.5
| 16.266043
| 10.045507
| 2.037825
| -2.085518
| 2.174151
| -1.954945
| 5.164324
| 0.164034
| 2.154522
| 2.475396
| 205.503914
| 8.811555
| 7.532636
| 7.532636
| 5.842535
| 4.572913
| 4.572913
| 3.06871
| 3.06871
| 2.01546
| 2.01546
| 1.239328
| 1.239328
| -0.82
| 646.356737
| 9.269445
| 4.938583
| 2.665666
| 74.050347
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 50.097216
| 11.984273
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 0
| 32.290168
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 37.85362
| 30.331835
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 0
| 24.825916
| 0
| 0
| 30.331835
| 6.923737
| 0
| 0
| 0
| 0
| 9.65162
| 1.033287
| 0
| 9.83898
| 2.839492
| 2.13662
| 0
| 0.454545
| 12
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 4
| 0
| 0
| 0
| 1
| 2.9102
| 50.9268
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC(C1=CC=CC=C1)O
|
3,337
| 12.425621
| 12.425621
| 0.109542
| -1.119073
| 0.554062
| 360.837
| 339.669
| 360.112837
| 132
| 0
| 0.349642
| -0.476166
| 0.476166
| 0.349642
| 0.92
| 1.4
| 1.88
| 35.495692
| 10.032147
| 2.320971
| -2.250673
| 2.218804
| -2.403917
| 6.302899
| -0.162779
| 2.544225
| 2.099929
| 746.27055
| 18.61252
| 14.70711
| 15.463039
| 11.686378
| 7.99274
| 8.370705
| 6.42683
| 6.863266
| 3.430244
| 3.68222
| 2.13456
| 2.260548
| -2.33
| 255,195.982414
| 19.000841
| 7.702508
| 5.068965
| 152.261435
| 9.473726
| 5.749512
| 11.384296
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 11.60094
| 76.225885
| 16.149536
| 6.103966
| 19.0628
| 23.35349
| 0
| 0
| 0
| 39.399966
| 0
| 64.680473
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 23.457567
| 9.5314
| 0
| 43.616389
| 48.530937
| 5.022633
| 0
| 0
| 52.6
| 11.570356
| 9.589074
| 0
| 11.887211
| 21.899048
| 0
| 0
| 76.225885
| 0
| 0
| 21.074666
| 10.9052
| 5.835983
| 24.480738
| 0.579457
| -0.039309
| -0.065858
| 13.358977
| -0.213196
| 6.852453
| 0
| 0.3
| 25
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 0
| 5
| 6
| 0
| 0
| 0
| 2
| 4.68
| 97.2615
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
|
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
|
3,338
| 9.872084
| 9.872084
| 0.06213
| -0.248359
| 0.605805
| 306.769
| 289.633
| 306.089148
| 110
| 0
| 0.176292
| -0.507967
| 0.507967
| 0.176292
| 1.095238
| 1.809524
| 2.52381
| 35.495692
| 9.873983
| 2.266196
| -2.181341
| 2.418341
| -2.847568
| 6.327646
| -0.654002
| 2.68402
| 2.144709
| 670.212573
| 14.982763
| 11.382377
| 12.138306
| 10.075387
| 6.914169
| 7.292133
| 5.333233
| 5.711197
| 4.02786
| 4.434988
| 2.930002
| 3.230415
| -1.91
| 74,991.507249
| 14.045264
| 5.466146
| 2.522305
| 127.178264
| 20.636371
| 5.749512
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.733674
| 34.889456
| 6.420822
| 24.030052
| 20.636371
| 11.60094
| 0
| 0
| 0
| 12.338728
| 13.089513
| 52.044823
| 0
| 17.248535
| 5.316789
| 0
| 17.248535
| 11.60094
| 28.409095
| 6.420822
| 0
| 22.608261
| 30.331835
| 5.022633
| 0
| 0
| 77.3
| 0
| 15.319582
| 0
| 28.189075
| 0
| 36.200689
| 0
| 18.199101
| 12.132734
| 5.316789
| 11.60094
| 0
| 6.203075
| 0
| 31.558995
| 2.876748
| -0.151424
| 8.664959
| 0.746617
| 1.712141
| 0
| 0.25
| 21
| 5
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 4
| 5
| 1
| 0
| 0
| 0
| 3
| 1.7082
| 80.0948
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C[NH2+]CC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O
|
3,339
| 9.86188
| 9.86188
| 0.006574
| -0.262247
| 0.611367
| 305.761
| 289.633
| 305.081871
| 110
| 0
| 0.176289
| -0.507967
| 0.507967
| 0.176289
| 1.095238
| 1.809524
| 2.52381
| 35.495692
| 9.873983
| 2.248336
| -2.196761
| 2.423186
| -2.203398
| 6.327697
| 0.402326
| 2.68402
| 2.144709
| 670.212573
| 14.982763
| 11.305027
| 12.060956
| 10.075387
| 6.804779
| 7.182743
| 5.224304
| 5.602269
| 3.927268
| 4.334396
| 2.823631
| 3.124043
| -1.91
| 74,991.507249
| 14.045264
| 5.466146
| 2.522305
| 127.178264
| 20.636371
| 5.749512
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.733674
| 47.855034
| 12.462662
| 5.022633
| 15.319582
| 11.60094
| 0
| 5.316789
| 0
| 12.338728
| 13.089513
| 52.044823
| 0
| 17.248535
| 5.316789
| 0
| 17.248535
| 11.60094
| 28.409095
| 6.420822
| 0
| 22.608261
| 30.331835
| 5.022633
| 0
| 0
| 72.72
| 0
| 15.319582
| 0
| 28.189075
| 12.965578
| 23.235111
| 0
| 18.199101
| 12.132734
| 5.316789
| 11.60094
| 0
| 6.189186
| 0
| 32.653505
| 2.782998
| -0.244962
| 8.577181
| 0.691062
| 1.462141
| 0
| 0.25
| 21
| 4
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 4
| 5
| 1
| 0
| 0
| 0
| 3
| 2.7344
| 81.3051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O
|
3,340
| 10.928526
| 10.928526
| 0.537664
| -0.840869
| 0.889353
| 242.274
| 228.162
| 242.094294
| 92
| 0
| 0.310188
| -0.480788
| 0.480788
| 0.310188
| 1.055556
| 1.722222
| 2.388889
| 16.480629
| 10.014292
| 2.13455
| -2.095752
| 2.247182
| -2.066272
| 5.752065
| -0.137861
| 2.390142
| 2.200423
| 534.444795
| 12.957819
| 10.037213
| 10.037213
| 8.664704
| 5.722731
| 5.722731
| 4.04753
| 4.04753
| 2.707425
| 2.707425
| 1.614572
| 1.614572
| -2.29
| 14,082.715729
| 12.17443
| 5.361093
| 2.8844
| 105.652625
| 9.84339
| 11.499024
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 36.752657
| 0
| 5.917906
| 14.637928
| 5.969305
| 0
| 0
| 0
| 12.841643
| 0
| 60.160755
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 11.075833
| 4.794537
| 0
| 18.405095
| 54.597304
| 0
| 0
| 0
| 46.53
| 11.887211
| 4.794537
| 0
| 0
| 5.749512
| 11.312963
| 0
| 25.122838
| 36.398202
| 0
| 9.84339
| 5.655977
| 0
| 10.928526
| 8.97524
| 0.732344
| 0.000567
| 16.550636
| 0
| 1.65671
| 0
| 0.133333
| 18
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 2
| 3.667
| 69.0088
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O
|
3,341
| 10.102988
| 10.102988
| 0.0776
| -0.819196
| 0.563111
| 303.358
| 282.19
| 303.147058
| 118
| 0
| 0.119138
| -0.507967
| 0.507967
| 0.119138
| 0.909091
| 1.5
| 2.090909
| 16.273657
| 10.054425
| 2.116204
| -2.176617
| 2.242294
| -2.31561
| 5.373075
| 0.169615
| 2.459473
| 1.868497
| 592.306045
| 16.11252
| 12.39922
| 12.39922
| 10.435561
| 7.160741
| 7.160741
| 5.478409
| 5.478409
| 3.44753
| 3.44753
| 2.298842
| 2.298842
| -2.24
| 72,751.203325
| 16.136075
| 7.153869
| 4.648397
| 129.040005
| 25.742898
| 17.248535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 48.73693
| 18.652964
| 6.103966
| 20.42611
| 0
| 0
| 5.316789
| 0
| 25.490366
| 6.544756
| 53.591472
| 0
| 17.248535
| 5.316789
| 0
| 17.248535
| 0
| 33.012707
| 6.420822
| 0
| 24.154607
| 42.464569
| 0
| 0
| 0
| 92.95
| 6.103966
| 20.42611
| 0
| 23.290376
| 12.108208
| 11.984273
| 18.199101
| 12.132734
| 19.056471
| 5.316789
| 0
| 0
| 0
| 0
| 41.409339
| 1.545484
| 0.08413
| 11.21085
| -0.057004
| 2.307201
| 0
| 0.294118
| 22
| 5
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 5
| 5
| 6
| 0
| 0
| 0
| 2
| 2.0576
| 84.0069
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O
|
3,342
| 11.161791
| 11.161791
| 0.221895
| -0.252097
| 0.900805
| 260.337
| 240.177
| 260.152478
| 102
| 0
| 0.407392
| -0.440956
| 0.440956
| 0.407392
| 1.210526
| 1.947368
| 2.578947
| 16.580056
| 9.913032
| 2.420357
| -2.366532
| 2.286226
| -2.465562
| 5.697696
| 0.001229
| 2.806937
| 1.469553
| 438.718613
| 13.131546
| 11.100209
| 11.100209
| 9.25755
| 6.989506
| 6.989506
| 5.503325
| 5.503325
| 4.190923
| 4.190923
| 2.896946
| 2.896946
| -1.55
| 38,578.543044
| 12.482111
| 5.211205
| 2.894164
| 113.288983
| 14.953561
| 5.601051
| 0
| 0
| 0
| 6.09324
| 0
| 4.794537
| 0
| 0
| 30.331835
| 11.984273
| 32.475912
| 6.544756
| 9.5314
| 6.09324
| 0
| 10.216698
| 0
| 24.863516
| 26.179026
| 35.895287
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 42.773226
| 11.157685
| 0
| 18.405095
| 30.331835
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 11.694291
| 6.544756
| 38.896734
| 5.563451
| 0
| 0
| 40.548534
| 4.736863
| 5.424174
| 0
| 13.624495
| 2.773058
| 1.163983
| 0
| 10.575563
| 2.727008
| 3.795054
| 0
| 0.533333
| 19
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 3
| 0
| 2
| 2
| 3
| 1.8035
| 73.0347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3
|
3,343
| 12.516262
| 12.516262
| 0.230496
| 0.230496
| 0.791487
| 336.479
| 308.255
| 336.220164
| 132
| 0
| 0.226459
| -0.30929
| 0.30929
| 0.226459
| 1
| 1.6
| 2.2
| 16.153016
| 10.006482
| 2.275962
| -2.382925
| 2.242788
| -2.474714
| 5.932723
| -0.118548
| 2.688349
| 1.567632
| 648.242142
| 17.484917
| 15.103276
| 15.103276
| 12.275188
| 9.410297
| 9.410297
| 6.761257
| 6.761257
| 5.087289
| 5.087289
| 3.650415
| 3.650415
| -2.13
| 706,283.015109
| 17.685289
| 8.816461
| 4.698265
| 150.813277
| 9.799819
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 55.454674
| 36.95865
| 37.784318
| 0
| 4.794537
| 11.594566
| 0
| 4.89991
| 0
| 38.648865
| 24.534179
| 66.227122
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 36.4832
| 11.215359
| 0
| 31.749654
| 60.663671
| 0
| 0
| 0
| 23.55
| 0
| 4.794537
| 0
| 5.90718
| 12.462662
| 44.58412
| 5.563451
| 0
| 30.022748
| 47.364479
| 0
| 0
| 0
| 17.083356
| 0
| 2.438687
| 0.230496
| 21.133895
| 3.759683
| 5.187217
| 0
| 0.409091
| 25
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 6
| 0
| 1
| 1
| 3
| 4.1367
| 103.827
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
|
3,344
| 5.552834
| 5.552834
| 0.682716
| -2.619931
| 0.605655
| 278.335
| 263.215
| 278.020023
| 90
| 0
| 0.37952
| -0.42413
| 0.42413
| 0.37952
| 1.25
| 1.875
| 2.3125
| 32.453
| 10.217288
| 2.179751
| -2.182893
| 2.479676
| -1.967396
| 8.072882
| 0.272899
| 2.290019
| 2.905014
| 401.050657
| 12.181798
| 9.720506
| 12.247926
| 7.542154
| 4.601324
| 8.382107
| 3.035077
| 7.03209
| 2.030738
| 5.375509
| 1.185878
| 2.699006
| -0.06
| 3,297.627707
| 14.002735
| 6.031188
| 3.468897
| 105.734845
| 13.571241
| 5.749512
| 0
| 0
| 0
| 6.718607
| 0
| 0
| 0
| 11.761885
| 0
| 36.942059
| 30.921935
| 0
| 13.571241
| 30.287348
| 0
| 0
| 0
| 11.819221
| 20.475364
| 23.762553
| 0
| 5.749512
| 4.523747
| 0
| 5.749512
| 18.480492
| 20.475364
| 20.85435
| 6.923737
| 5.563451
| 23.094585
| 0
| 0
| 0
| 27.69
| 6.718607
| 0
| 0
| 0
| 5.749512
| 5.563451
| 19.115079
| 11.761885
| 31.378608
| 0
| 25.378098
| 15.680046
| 6.828655
| 1.218042
| 0
| 1.151626
| 0.682716
| 5.808704
| 2.039234
| -0.59037
| 2.986903
| 0.4
| 16
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 0
| 6
| 5
| 0
| 0
| 0
| 1
| 3.61302
| 71.891
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC
|
3,345
| 12.951075
| 12.951075
| 0.008549
| -1.036691
| 0.400527
| 419.908
| 397.732
| 419.128821
| 152
| 0
| 0.314837
| -0.457371
| 0.457371
| 0.314837
| 0.9
| 1.566667
| 2.2
| 35.495692
| 9.882808
| 2.285009
| -2.217231
| 2.30839
| -2.222662
| 6.301047
| -0.149518
| 2.740559
| 1.783364
| 1,026.264316
| 21.509861
| 16.787527
| 17.543456
| 14.473566
| 9.66094
| 10.038905
| 7.20687
| 7.643305
| 4.640731
| 4.892707
| 3.187393
| 3.313382
| -3.29
| 5,447,090.939115
| 21.419615
| 9.95515
| 5.401926
| 181.184645
| 9.473726
| 17.568245
| 0
| 6.103966
| 0
| 5.969305
| 4.794537
| 0
| 5.261892
| 0
| 67.912984
| 47.87956
| 10.586085
| 5.917906
| 14.268263
| 17.570245
| 5.261892
| 0
| 5.917906
| 25.869347
| 0
| 95.012308
| 0
| 17.568245
| 4.736863
| 0
| 11.499024
| 11.60094
| 5.969305
| 9.5314
| 17.249019
| 36.99625
| 78.862772
| 5.022633
| 0
| 0
| 59.32
| 17.991178
| 10.056429
| 0
| 5.917906
| 22.085108
| 5.563451
| 0
| 36.398202
| 56.312044
| 6.069221
| 21.074666
| 11.432907
| 5.964055
| 12.951075
| 10.247832
| 1.356616
| 0.288667
| 25.525228
| -1.036691
| 3.881422
| 0
| 0.2
| 30
| 0
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 4
| 0
| 5
| 7
| 0
| 0
| 0
| 3
| 6.67998
| 116.435
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
|
3,346
| 12.055829
| 12.055829
| 0.132137
| -1.007767
| 0.341306
| 501.667
| 462.355
| 501.287909
| 196
| 0
| 0.313046
| -0.48059
| 0.48059
| 0.313046
| 0.864865
| 1.378378
| 1.864865
| 16.368004
| 9.717898
| 2.409754
| -2.420845
| 2.415535
| -2.440635
| 5.797506
| -0.142013
| 2.935709
| 1.311046
| 1,096.9252
| 26.468045
| 21.884454
| 21.884454
| 17.724236
| 13.303049
| 13.303049
| 10.824534
| 10.824534
| 8.109897
| 8.109897
| 5.51723
| 5.51723
| -2.99
| 195,844,207.086907
| 27.055746
| 11.59494
| 5.955036
| 219.953007
| 20.219492
| 5.601051
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 84.929139
| 87.336742
| 0
| 11.518957
| 20.114119
| 5.969305
| 0
| 4.89991
| 5.917906
| 56.650769
| 19.634269
| 107.182945
| 0
| 0
| 0
| 0
| 0
| 0
| 45.823066
| 15.810578
| 5.917906
| 67.888533
| 84.929139
| 0
| 0
| 0
| 81
| 23.089313
| 20.114119
| 0
| 5.917906
| 6.420822
| 61.15054
| 0
| 25.980209
| 72.796405
| 4.89991
| 0
| 0
| 0
| 13.912285
| 32.16374
| 1.472109
| -0.733099
| 27.305144
| 2.767335
| 6.112485
| 0
| 0.40625
| 37
| 3
| 5
| 0
| 1
| 1
| 3
| 0
| 3
| 4
| 3
| 5
| 10
| 0
| 1
| 1
| 4
| 5.5105
| 146.3444
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O
|
3,347
| 13.419364
| 13.419364
| 0.137778
| -1.535255
| 0.601496
| 279.227
| 269.147
| 279.065534
| 104
| 0
| 0.322147
| -0.480091
| 0.480091
| 0.322147
| 1.45
| 2.2
| 2.8
| 19.142146
| 9.813366
| 2.539307
| -2.357737
| 2.41045
| -2.529634
| 6.079284
| -0.13044
| 2.650353
| 2.182788
| 647.589648
| 14.491199
| 10.104816
| 10.104816
| 9.420358
| 5.818367
| 5.818367
| 4.667046
| 4.667046
| 3.421146
| 3.421146
| 2.505146
| 2.505146
| -2.64
| 37,266.620117
| 12.396686
| 3.924765
| 1.609597
| 111.812655
| 15.787319
| 11.566733
| 11.642892
| 0
| 11.814359
| 6.031115
| 14.905863
| 9.184952
| 0
| 0
| 0
| 18.199101
| 11.984273
| 0
| 23.51089
| 17.845474
| 0
| 10.633577
| 5.733667
| 18.063713
| 0
| 29.579774
| 0
| 5.749512
| 21.104108
| 9.184952
| 5.749512
| 0
| 23.94944
| 15.128
| 5.817221
| 11.984273
| 18.199101
| 0
| 0
| 0
| 110.52
| 35.305586
| 18.774027
| 0
| 17.733785
| 0
| 12.132734
| 6.066367
| 0
| 0
| 10.633577
| 10.47053
| 18.765504
| 0
| 34.821569
| 4.511297
| 3.832706
| -1.880372
| 2.802804
| -1.270175
| 0
| 0
| 0.25
| 20
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 3
| 8
| 1
| 0
| 1
| 1
| 3
| -0.5032
| 62.9798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N
|
3,348
| 13.03848
| 13.03848
| 0.066069
| -0.167294
| 0.735147
| 372.553
| 336.265
| 372.277678
| 150
| 0
| 0.243424
| -0.35125
| 0.35125
| 0.243424
| 1.111111
| 1.851852
| 2.555556
| 16.151868
| 9.476122
| 2.604708
| -2.583642
| 2.645223
| -2.594076
| 5.886772
| -0.134977
| 2.910839
| 1.58037
| 678.356058
| 19.61252
| 17.600589
| 17.600589
| 12.544296
| 10.862444
| 10.862444
| 11.128405
| 11.128405
| 8.500569
| 8.500569
| 7.220824
| 7.220824
| -1.32
| 1,006,218.930311
| 19.016344
| 6.087459
| 2.942829
| 163.477818
| 10.633577
| 0
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 19.923495
| 88.54087
| 22.913663
| 0
| 9.589074
| 11.814359
| 0
| 10.633577
| 34.501605
| 84.724382
| 0
| 12.15204
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 23.395126
| 9.589074
| 34.501605
| 73.143616
| 12.15204
| 0
| 0
| 0
| 58.2
| 0
| 9.589074
| 0
| 40.143013
| 17.753718
| 19.262465
| 19.262465
| 6.07602
| 0
| 51.328283
| 0
| 0
| 0
| 24.881917
| 6.475311
| 0.032347
| 2.407681
| 0.279625
| 10.715083
| 10.958036
| 0
| 0.826087
| 27
| 2
| 4
| 3
| 1
| 4
| 0
| 0
| 0
| 2
| 2
| 4
| 1
| 3
| 0
| 3
| 4
| 3.8145
| 106.8424
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
|
3,349
| 12.357201
| 12.357201
| 0.007111
| 0.007111
| 0.787965
| 388.851
| 367.683
| 388.118985
| 142
| 0
| 0.260093
| -0.483778
| 0.483778
| 0.260093
| 1
| 1.740741
| 2.518519
| 35.495692
| 10.147452
| 2.219351
| -2.342918
| 2.324114
| -2.490837
| 6.301106
| -0.134719
| 3.156299
| 1.232505
| 804.129052
| 18.639617
| 14.896584
| 15.652513
| 13.169836
| 8.942758
| 9.320722
| 6.587144
| 7.023579
| 4.744106
| 4.996083
| 3.220066
| 3.346054
| -2.44
| 2,540,542.925061
| 17.948184
| 8.064537
| 4.45872
| 162.721463
| 19.110499
| 5.749512
| 18.105906
| 6.792942
| 5.90718
| 0
| 9.694447
| 0
| 0
| 0
| 17.667307
| 41.961654
| 37.746415
| 0
| 19.005126
| 17.50812
| 0
| 9.799819
| 0
| 6.544756
| 39.57885
| 53.050654
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 11.60094
| 55.285849
| 11.339294
| 0
| 5.563451
| 42.464569
| 5.022633
| 0
| 0
| 51.24
| 0
| 4.794537
| 0
| 19.307004
| 23.861658
| 31.133293
| 5.563451
| 24.265468
| 17.032644
| 10.966277
| 25.811529
| 16.329961
| 5.846922
| 16.545128
| 0.645609
| 1.185276
| 2.261471
| 13.056284
| 0
| 4.240459
| 0
| 0.35
| 27
| 0
| 6
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 0
| 7
| 5
| 0
| 1
| 1
| 4
| 2.7919
| 101.369
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl
|
3,350
| 12.748496
| 12.748496
| 0.432885
| -5.248696
| 0.711516
| 437.152
| 433.12
| 435.938706
| 140
| 0
| 0.475598
| -0.382528
| 0.475598
| 0.382528
| 1.153846
| 1.653846
| 2.038462
| 35.496837
| 10.166968
| 2.424368
| -2.130957
| 2.396844
| -2.177568
| 7.857429
| -0.13713
| 2.802647
| 2.745101
| 923.903118
| 20.02458
| 11.913904
| 14.242258
| 11.784929
| 6.124576
| 8.030335
| 4.587306
| 6.810322
| 2.933443
| 4.703389
| 1.890383
| 3.307505
| -1.97
| 280,724.381717
| 20.343232
| 6.639263
| 3.599029
| 152.897027
| 5.733667
| 22.469954
| 16.493497
| 0
| 0
| 11.684629
| 0
| 8.890701
| 36.703064
| 0
| 23.20188
| 12.132734
| 0
| 15.608718
| 30.551389
| 39.819312
| 5.261892
| 9.780485
| 0
| 16.580112
| 5.733667
| 33.43538
| 0
| 11.756608
| 5.733667
| 32.160353
| 0
| 23.20188
| 19.497714
| 16.975868
| 11.331113
| 11.257379
| 17.028218
| 10.045267
| 5.687386
| 0
| 84.7
| 60.187577
| 30.551389
| 0
| 0
| 16.814537
| 0
| 6.069221
| 0
| 0
| 5.098682
| 34.197439
| 88.351067
| 11.479354
| -1.146267
| 11.052137
| -2.420649
| -0.902068
| 2.192352
| -4.789457
| 0
| -3.705358
| 0.166667
| 26
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 1
| 14
| 2
| 0
| 0
| 0
| 2
| 4.27918
| 80.1768
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
|
3,351
| 14.484858
| 14.484858
| 0.053821
| -2.556056
| 0.131742
| 941.169
| 864.561
| 940.529655
| 374
| 0
| 0.406895
| -0.455931
| 0.455931
| 0.406895
| 0.895522
| 1.58209
| 2.268657
| 16.662901
| 9.81327
| 2.56408
| -2.466092
| 2.392082
| -2.641902
| 6.387475
| -0.302246
| 3.313674
| 1.498482
| 1,890.674458
| 49.000696
| 40.726086
| 40.726086
| 31.894543
| 24.134274
| 24.134274
| 19.511179
| 19.511179
| 14.394806
| 14.394806
| 10.389761
| 10.389761
| -4.03
| 191,181,840,429,146.56
| 53.918287
| 25.011682
| 14.044793
| 395.632547
| 53.957458
| 24.033019
| 0
| 5.787111
| 11.690425
| 12.062545
| 14.383612
| 9.589074
| 0
| 0
| 68.828192
| 101.028059
| 58.593445
| 37.126714
| 67.713446
| 29.536215
| 0
| 10.216698
| 29.58953
| 166.349197
| 34.481031
| 59.193536
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 138.793455
| 54.144083
| 29.58953
| 110.811175
| 53.630085
| 0
| 0
| 0
| 216.69
| 96.063405
| 39.292268
| 0
| 62.998738
| 50.518856
| 16.036466
| 14.219595
| 27.881009
| 56.33135
| 5.316789
| 28.421178
| 35.478035
| 0
| 71.454077
| 37.334168
| 2.358624
| -8.519845
| 8.196004
| 1.31472
| 9.24183
| 4.559053
| 0.705882
| 67
| 4
| 16
| 1
| 3
| 4
| 1
| 0
| 1
| 14
| 4
| 16
| 10
| 1
| 2
| 3
| 5
| 5.3794
| 247.0251
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CCOC(=O)NCC4=CC=CC=C4)O)C)C(=CC5CCC(C(C5)OC)O)C)O)C)OC)OC
|
3,352
| 12.898983
| 12.898983
| 0.131417
| -0.459607
| 0.603082
| 391.467
| 366.267
| 391.178358
| 150
| 0
| 0.341514
| -0.460632
| 0.460632
| 0.341514
| 1.034483
| 1.793103
| 2.551724
| 16.534155
| 10.040058
| 2.193492
| -2.254344
| 2.271421
| -2.327145
| 6.018343
| 0.045284
| 2.768134
| 1.627987
| 1,065.425989
| 20.216968
| 16.648756
| 16.648756
| 14.147867
| 10.16268
| 10.16268
| 7.471814
| 7.471814
| 5.490215
| 5.490215
| 3.863405
| 3.863405
| -2.92
| 5,561,557.431636
| 19.398755
| 8.617467
| 4.100447
| 169.45005
| 9.154014
| 17.930581
| 11.011811
| 0
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 42.819024
| 44.987627
| 17.671659
| 5.386224
| 13.948551
| 16.93855
| 0
| 4.89991
| 0
| 26.186202
| 26.241151
| 69.881167
| 0
| 11.323699
| 5.42879
| 0
| 0
| 0
| 37.110366
| 4.736863
| 6.923737
| 35.183905
| 57.742625
| 0
| 22.292943
| 0
| 59.75
| 5.969305
| 9.589074
| 0
| 16.575262
| 23.316805
| 25.197721
| 19.262465
| 25.122838
| 30.331835
| 4.89991
| 9.154014
| 11.60877
| 0
| 27.956914
| 0.395983
| 1.768523
| 0.023418
| 14.490155
| 3.669216
| 4.920354
| 0
| 0.333333
| 29
| 0
| 5
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 0
| 5
| 5
| 0
| 1
| 1
| 4
| 4.41112
| 113.2305
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4
|
3,353
| 12.463682
| 12.463682
| 0.071209
| -4.623507
| 0.671888
| 415.354
| 394.186
| 415.145088
| 158
| 0
| 0.422067
| -0.484098
| 0.484098
| 0.422067
| 1.071429
| 1.75
| 2.357143
| 19.417185
| 10.048938
| 2.309723
| -2.212145
| 2.269693
| -2.90335
| 5.90024
| -0.558031
| 2.623561
| 2.106626
| 657.273295
| 20.786246
| 14.829031
| 14.829031
| 13.033607
| 8.674405
| 8.674405
| 6.416578
| 6.416578
| 4.010461
| 4.010461
| 2.72647
| 2.72647
| -2.01
| 927,019.493526
| 22.280915
| 9.460635
| 7.928762
| 156.921485
| 14.790515
| 17.062475
| 13.213764
| 0
| 0
| 18.259777
| 5.316789
| 4.794537
| 26.34249
| 0
| 6.420822
| 31.519134
| 6.066367
| 12.586597
| 45.927542
| 5.90718
| 0
| 5.316789
| 0
| 37.656903
| 26.303277
| 23.762553
| 0
| 11.499024
| 20.107303
| 26.34249
| 11.499024
| 0
| 50.604894
| 0
| 0
| 29.620454
| 18.199101
| 0
| 0
| 0
| 64.17
| 31.473541
| 31.137027
| 0
| 23.104316
| 6.544756
| 44.006322
| 5.316789
| 0
| 0
| 14.790515
| 0
| 83.402854
| 0
| 12.463682
| 4.518631
| -0.278024
| -1.290955
| 3.056207
| -6.328642
| -2.043752
| 0
| 0.588235
| 28
| 3
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 11
| 7
| 0
| 1
| 1
| 2
| 2.4145
| 86.3066
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCNC(C1)C[NH2+]C(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
|
3,354
| 12.412736
| 12.412736
| 0.015653
| -4.633711
| 0.671584
| 414.346
| 394.186
| 414.137812
| 158
| 0
| 0.422067
| -0.484101
| 0.484101
| 0.422067
| 1.071429
| 1.75
| 2.357143
| 19.417185
| 10.048938
| 2.304018
| -2.235335
| 2.275239
| -2.430675
| 5.969577
| -0.15418
| 2.623561
| 2.106626
| 657.273295
| 20.786246
| 14.75168
| 14.75168
| 13.033607
| 8.581035
| 8.581035
| 6.322526
| 6.322526
| 3.910882
| 3.910882
| 2.636273
| 2.636273
| -2.17
| 927,019.493526
| 22.122617
| 9.351688
| 7.829162
| 156.921485
| 20.107303
| 11.499024
| 13.213764
| 0
| 5.90718
| 12.352597
| 4.794537
| 0
| 26.34249
| 0
| 6.420822
| 37.585501
| 12.586597
| 5.563451
| 40.610753
| 5.90718
| 0
| 10.633577
| 0
| 37.656903
| 26.303277
| 23.762553
| 0
| 11.499024
| 20.107303
| 26.34249
| 11.499024
| 0
| 50.604894
| 0
| 0
| 29.620454
| 18.199101
| 0
| 0
| 0
| 59.59
| 37.223053
| 31.137027
| 0
| 23.899561
| 0
| 44.006322
| 0
| 0
| 0
| 20.107303
| 0
| 83.327009
| 0
| 12.408127
| 5.754779
| -0.33358
| -1.467205
| 2.935513
| -6.411798
| -2.212845
| 0
| 0.588235
| 28
| 2
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 11
| 7
| 0
| 1
| 1
| 2
| 3.4407
| 87.5169
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
|
3,355
| 15.183437
| 15.183437
| 0.277145
| -1.533825
| 0.888797
| 369.343
| 351.199
| 369.130026
| 140
| 0
| 0.340723
| -0.477497
| 0.477497
| 0.340723
| 1.230769
| 1.884615
| 2.461538
| 19.14636
| 10.081373
| 2.260817
| -2.34203
| 2.303259
| -2.448545
| 5.934483
| 0.069439
| 2.584371
| 2.273766
| 921.07977
| 19.007707
| 14.136586
| 14.136586
| 12.345443
| 8.126871
| 8.126871
| 6.266898
| 6.266898
| 4.604943
| 4.604943
| 3.21632
| 3.21632
| -2.55
| 599,532.733497
| 18.247357
| 6.986799
| 3.025646
| 146.589944
| 19.473447
| 23.74265
| 5.817221
| 5.42879
| 0
| 5.969305
| 4.794537
| 17.965782
| 0
| 0
| 0
| 13.114039
| 32.375869
| 17.447681
| 23.07231
| 22.559616
| 0
| 9.467009
| 0
| 6.544756
| 44.801198
| 39.684431
| 0
| 0
| 10.3287
| 18.858631
| 0
| 0
| 60.444131
| 6.544756
| 11.634442
| 10.357989
| 17.057748
| 0
| 10.902925
| 0
| 65.78
| 40.656804
| 18.369904
| 4.390415
| 17.748843
| 26.179026
| 16.83031
| 0
| 4.89991
| 11.947582
| 0
| 5.106527
| 43.723791
| 0
| 27.109749
| 8.721326
| -2.21195
| -3.452314
| 0.842829
| 0.904093
| 0.796217
| 1.899591
| 0.411765
| 26
| 1
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 1
| 9
| 4
| 0
| 1
| 1
| 3
| 1.6992
| 90.7683
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F
|
3,356
| 5.518006
| 5.518006
| 0.887136
| 0.887136
| 0.088963
| 668.886
| 620.502
| 668.38168
| 254
| 0
| 0.196186
| -0.496743
| 0.496743
| 0.196186
| 0.5
| 0.96
| 1.42
| 16.467627
| 10.055173
| 2.1455
| -2.038866
| 2.345257
| -2.856919
| 6.205732
| -0.752138
| 3.72686
| 0.760221
| 2,274.004717
| 33.865021
| 29.174296
| 29.174296
| 24.678499
| 18.141791
| 18.141791
| 13.566671
| 13.566671
| 10.319623
| 10.319623
| 7.599585
| 7.599585
| -5.18
| 519,747,017,735.8269
| 32.049539
| 14.35259
| 6.441931
| 291.562164
| 30.07526
| 24.588536
| 37.876887
| 0
| 0
| 0
| 0
| 0
| 9.134199
| 0
| 12.132734
| 84.986671
| 55.744434
| 38.081556
| 29.241502
| 65.156597
| 0
| 9.967957
| 0
| 38.772799
| 40.398621
| 97.583779
| 0
| 11.499024
| 29.241502
| 0
| 11.499024
| 0
| 50.366578
| 13.089513
| 0
| 25.683286
| 97.583779
| 0
| 65.156597
| 0
| 91.02
| 0
| 0
| 0
| 0
| 0
| 48.711451
| 92.895994
| 14.219595
| 12.132734
| 115.186779
| 9.473726
| 15.709626
| 0
| 7.153919
| 15.010041
| 4.621125
| 1.774271
| 25.805453
| 14.225266
| 6.577598
| 3.456035
| 0.285714
| 50
| 6
| 8
| 0
| 0
| 0
| 4
| 4
| 8
| 2
| 4
| 8
| 15
| 0
| 0
| 0
| 8
| 5.2416
| 201.9022
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 10
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CC[NH2+]CCCCCC[NH2+]CC[N+]5=CC6=C(C=CC7=C6C8=C(N7)C=CC(=C8)OC)C=C5
|
3,357
| 5.51233
| 5.51233
| 0.880406
| 0.880406
| 0.068449
| 666.87
| 620.502
| 666.367128
| 254
| 0
| 0.176905
| -0.496743
| 0.496743
| 0.176905
| 0.5
| 0.96
| 1.42
| 16.467627
| 10.055173
| 2.141356
| -2.05685
| 2.345509
| -2.382672
| 6.205756
| -0.693356
| 3.72686
| 0.760221
| 2,274.004717
| 33.865021
| 29.019596
| 29.019596
| 24.678499
| 17.923012
| 17.923012
| 13.33462
| 13.33462
| 10.120946
| 10.120946
| 7.419156
| 7.419156
| -5.18
| 519,747,017,735.8269
| 32.049539
| 14.35259
| 6.441931
| 291.562164
| 30.07526
| 11.499024
| 37.876887
| 0
| 0
| 0
| 0
| 9.134199
| 0
| 0
| 24.974377
| 85.234541
| 55.744434
| 38.081556
| 18.607925
| 65.156597
| 0
| 20.601534
| 0
| 38.772799
| 40.398621
| 97.583779
| 0
| 11.499024
| 29.241502
| 0
| 11.499024
| 0
| 50.366578
| 13.089513
| 0
| 25.683286
| 97.583779
| 0
| 65.156597
| 0
| 81.86
| 0
| 0
| 0
| 0
| 0
| 72.834365
| 68.77308
| 14.219595
| 12.132734
| 115.186779
| 9.473726
| 15.627511
| 0
| 7.137667
| 17.268126
| 4.584803
| 1.760811
| 25.694374
| 13.889988
| 5.923733
| 3.44632
| 0.285714
| 50
| 4
| 8
| 0
| 0
| 0
| 4
| 4
| 8
| 4
| 4
| 8
| 15
| 0
| 0
| 0
| 8
| 7.294
| 204.3228
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 10
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCNCCCCCCNCC[N+]5=CC6=C(C=CC7=C6C8=C(N7)C=CC(=C8)OC)C=C5
|
3,358
| 13.265763
| 13.265763
| 0.11998
| -4.555171
| 0.542973
| 406.36
| 389.224
| 406.114042
| 152
| 0
| 0.418006
| -0.45919
| 0.45919
| 0.418006
| 1.103448
| 1.862069
| 2.586207
| 19.413189
| 10.072839
| 2.329361
| -2.153529
| 2.361542
| -2.218629
| 5.995895
| -0.135962
| 2.708901
| 1.954694
| 1,024.024098
| 21.018297
| 14.979747
| 14.979747
| 13.80788
| 8.579975
| 8.579975
| 6.163455
| 6.163455
| 4.110312
| 4.110312
| 2.731347
| 2.731347
| -3.17
| 2,752,654.937855
| 20.561341
| 8.457968
| 4.636896
| 163.124524
| 20.266706
| 12.710848
| 0
| 0
| 0
| 12.145604
| 4.983979
| 4.794537
| 13.171245
| 0
| 24.265468
| 24.265468
| 17.270454
| 28.937872
| 32.9157
| 28.247003
| 0
| 4.983979
| 0
| 12.280265
| 18.530553
| 65.854683
| 0
| 0
| 5.316789
| 24.546018
| 0
| 0
| 40.484069
| 10.913161
| 0
| 15.92144
| 54.72778
| 0
| 10.902925
| 0
| 91.68
| 37.026786
| 23.07231
| 0
| 16.466376
| 11.374773
| 6.066367
| 30.462312
| 18.199101
| 0
| 10.300767
| 9.84339
| 44.757656
| 0
| 16.171779
| 21.328721
| -0.312331
| -0.754683
| 11.520079
| -4.511338
| -0.949883
| 0
| 0.2
| 29
| 3
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 3
| 9
| 6
| 0
| 0
| 0
| 3
| 3.5072
| 99.8448
| 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
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C(C3=NC=C2)C(F)(F)F
|
3,359
| 12.847708
| 12.847708
| 0.100612
| -1.890327
| 0.189693
| 478.484
| 459.332
| 478.074067
| 170
| 0
| 0.352266
| -0.476559
| 0.476559
| 0.352266
| 1.483871
| 2.258065
| 2.903226
| 32.167778
| 9.941994
| 2.670714
| -2.549958
| 2.407642
| -2.823135
| 7.993778
| -0.257432
| 3.202628
| 1.78598
| 898.95975
| 22.595647
| 16.186189
| 17.819182
| 14.889413
| 8.794557
| 10.934856
| 6.238237
| 8.095877
| 4.456343
| 6.120356
| 3.115342
| 4.344514
| -2.27
| 8,026,143.739365
| 23.39431
| 9.902617
| 4.381454
| 182.84434
| 25.003569
| 11.703662
| 6.227901
| 11.063616
| 11.632165
| 5.969305
| 14.488984
| 13.866755
| 0
| 16.860567
| 11.761885
| 15.999875
| 12.862651
| 25.511374
| 38.460807
| 41.307435
| 0
| 30.423953
| 0
| 23.65408
| 37.835892
| 11.270144
| 0
| 0
| 5.316789
| 4.390415
| 0
| 23.52377
| 102.892663
| 30.402094
| 0
| 0
| 16.42658
| 0
| 0
| 0
| 169
| 35.743174
| 23.880554
| 0
| 36.961267
| 22.491426
| 16.661795
| 11.7916
| 0
| 0
| 20.842241
| 14.580253
| 24.499653
| 1.820879
| 37.693079
| 32.52254
| -1.87676
| -2.962548
| -0.775879
| -1.190847
| -0.158375
| 1.178258
| 0.6
| 31
| 3
| 13
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 3
| 16
| 11
| 0
| 1
| 1
| 3
| -1.5862
| 103.1903
| 1
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSCF
|
3,360
| 11.16476
| 11.16476
| 0.138611
| -0.39875
| 0.603847
| 182.175
| 172.095
| 182.057909
| 70
| 0
| 0.16957
| -0.507679
| 0.507679
| 0.16957
| 1.230769
| 1.692308
| 2.076923
| 16.279938
| 10.064518
| 2.149455
| -2.045513
| 2.319886
| -1.968342
| 6.006408
| 0.098259
| 2.015308
| 3.284743
| 320.463093
| 10.008072
| 7.111696
| 7.111696
| 6.057749
| 3.840305
| 3.840305
| 2.635751
| 2.635751
| 1.681438
| 1.681438
| 1.059839
| 1.059839
| -1.71
| 665.051717
| 9.378574
| 3.346606
| 1.717752
| 75.070453
| 15.319582
| 22.811987
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 18.553556
| 0
| 20.114119
| 5.783245
| 0
| 0
| 0
| 13.344559
| 0
| 17.696186
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 21.102827
| 0
| 0
| 23.702547
| 12.132734
| 0
| 0
| 0
| 77.76
| 11.499024
| 15.007592
| 0
| 23.51703
| 0
| 12.132734
| 0
| 6.923737
| 0
| 0
| 5.106527
| 0
| 0
| 11.16476
| 27.407262
| -0.138611
| -1.438562
| 2.032963
| 0.186404
| 1.619118
| 0
| 0.222222
| 13
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 4
| 2
| 0
| 0
| 0
| 1
| 1.3961
| 46.0579
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)C1=C(C=C(C=C1O)O)O
|
3,361
| 13.0179
| 13.0179
| 0.038311
| -1.115613
| 0.577617
| 246.194
| 235.106
| 246.0652
| 94
| 0
| 0.330123
| -0.393569
| 0.393569
| 0.330123
| 1.588235
| 2.294118
| 2.882353
| 19.142227
| 10.169822
| 2.34617
| -2.13406
| 2.264921
| -2.335491
| 4.904968
| -0.04617
| 2.645469
| 2.335396
| 524.852878
| 12.576986
| 8.667965
| 8.667965
| 8.024076
| 4.97982
| 4.97982
| 3.758393
| 3.758393
| 2.618683
| 2.618683
| 1.724878
| 1.724878
| -1.51
| 7,965.508655
| 11.960432
| 4.396577
| 2.14138
| 94.090142
| 14.949918
| 12.331868
| 0
| 5.817221
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 4.390415
| 0
| 0
| 0
| 6.420822
| 18.907692
| 19.340333
| 0
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 38.578948
| 4.736863
| 5.817221
| 12.648723
| 15.785918
| 0
| 0
| 0
| 104.55
| 42.108947
| 19.086017
| 0
| 6.420822
| 0
| 10.763943
| 0
| 4.983979
| 0
| 0
| 9.84339
| 19.019619
| 0
| 23.999546
| 18.33426
| -1.934543
| -1.115613
| 0
| -1.898759
| -0.404511
| 0
| 0.555556
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 8
| 2
| 0
| 1
| 1
| 2
| -1.6836
| 52.9003
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O
|
3,362
| 14.353488
| 14.353488
| 0.036767
| -1.097698
| 0.684074
| 453.879
| 436.743
| 453.056148
| 158
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.4
| 2.1
| 2.733333
| 35.495693
| 9.954296
| 2.638297
| -2.430835
| 2.504659
| -2.702133
| 8.013158
| -0.159395
| 3.144298
| 1.62272
| 1,067.867331
| 21.955301
| 16.102913
| 17.675338
| 14.041418
| 8.986131
| 10.243748
| 7.608304
| 9.78639
| 5.250882
| 7.137383
| 3.893054
| 5.770962
| -2.59
| 4,159,133.087257
| 20.673452
| 6.984704
| 2.969082
| 179.271997
| 19.846321
| 40.292402
| 0
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 9.184952
| 0
| 11.761885
| 22.82397
| 32.903946
| 4.747022
| 10.586085
| 28.403649
| 41.14649
| 0
| 15.373362
| 0
| 42.975789
| 0
| 40.362654
| 0
| 11.257379
| 5.316789
| 4.390415
| 0
| 23.362825
| 55.151342
| 9.589074
| 12.740958
| 29.96571
| 22.722196
| 5.022633
| 11.257379
| 0
| 112.74
| 45.805463
| 23.880554
| 0
| 27.603712
| 0
| 0
| 41.784633
| 13.847474
| 0
| 10.473452
| 16.124035
| 18.730926
| 7.398452
| 38.483762
| 15.438149
| -0.185294
| -2.807821
| 2.168338
| 0
| 4.967932
| 0
| 0.368421
| 30
| 2
| 8
| 0
| 2
| 2
| 1
| 1
| 2
| 6
| 2
| 11
| 4
| 0
| 2
| 2
| 4
| 2.68782
| 106.626
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
|
3,363
| 14.112475
| 14.112475
| 0.055648
| -1.695255
| 0.751516
| 306.276
| 294.18
| 306.104065
| 114
| 0
| 0.137255
| -0.381138
| 0.381138
| 0.137255
| 1
| 1.590909
| 2.045455
| 19.145462
| 9.926493
| 2.340672
| -2.282055
| 2.27659
| -2.372778
| 5.24666
| -0.008553
| 3.11621
| 2.006201
| 707.748307
| 15.57914
| 11.34209
| 11.34209
| 10.566299
| 6.394759
| 6.394759
| 4.841874
| 4.841874
| 3.21278
| 3.21278
| 2.251965
| 2.251965
| -2.68
| 150,450.594908
| 14.26539
| 5.602447
| 2.837574
| 123.419485
| 5.106527
| 42.544773
| 0
| 0
| 0
| 0
| 0
| 28.112393
| 10.197364
| 0
| 6.066367
| 6.066367
| 11.629819
| 13.089513
| 13.887357
| 0
| 0
| 29.528927
| 0
| 18.690564
| 0
| 60.706275
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 34.635454
| 18.690564
| 11.634442
| 5.563451
| 43.508382
| 0
| 0
| 0
| 81.65
| 17.235492
| 13.887357
| 0
| 18.652964
| 0
| 12.132734
| 40.739253
| 0
| 0
| 20.165321
| 0
| 29.947714
| 0
| 7.571631
| 18.772242
| -1.750903
| -1.562183
| 3.021394
| 5.398097
| -0.147991
| 0
| 0.230769
| 22
| 1
| 7
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 1
| 9
| 5
| 0
| 0
| 0
| 3
| 0.7358
| 70.2988
| 0
| 1
| 0
| 0
| 0
| 6
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
|
3,364
| 12.141065
| 12.141065
| 0.282407
| -0.713333
| 0.495217
| 129.094
| 125.062
| 129.03384
| 48
| 0
| 0.346114
| -0.382659
| 0.382659
| 0.346114
| 1.777778
| 2.444444
| 2.888889
| 19.142229
| 10.56888
| 1.948272
| -1.892855
| 1.964121
| -2.124213
| 5.251302
| 0.616798
| 1.796568
| 3.336093
| 268.760412
| 6.853371
| 4.388127
| 4.388127
| 4.198377
| 2.202262
| 2.202262
| 1.449964
| 1.449964
| 0.794052
| 0.794052
| 0.392028
| 0.392028
| -1.39
| 104.200919
| 5.741406
| 1.847976
| 1.042171
| 49.537647
| 5.733667
| 5.817863
| 5.817221
| 0
| 0
| 5.689743
| 4.983979
| 9.184952
| 4.983979
| 0
| 0
| 0
| 0
| 6.196844
| 4.390415
| 5.817863
| 0
| 9.967957
| 0
| 0
| 5.733667
| 22.498345
| 0
| 0
| 11.423411
| 10.208278
| 0
| 0
| 9.967957
| 0
| 5.817221
| 0
| 10.991381
| 0
| 0
| 0
| 71.77
| 11.506964
| 9.184952
| 0
| 5.817863
| 0
| 6.196844
| 0
| 0
| 4.983979
| 4.983979
| 5.733667
| 12.141065
| 0
| 15.27713
| 0
| 4.305556
| -0.995741
| 0
| 0.771991
| 0
| 0
| 0
| 9
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| -0.5088
| 29.2281
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NC(=C1F)N
|
3,365
| 13.222598
| 13.222598
| 0.032259
| -1.315925
| 0.471834
| 285.235
| 273.139
| 285.087332
| 108
| 0
| 0.312177
| -0.393567
| 0.393567
| 0.312177
| 1.35
| 2.1
| 2.75
| 19.143722
| 10.128473
| 2.435541
| -2.158643
| 2.312649
| -2.326471
| 5.807654
| -0.051101
| 2.93086
| 2.070664
| 649.854814
| 14.438793
| 10.087916
| 10.087916
| 9.524076
| 5.806173
| 5.806173
| 4.430788
| 4.430788
| 3.212412
| 3.212412
| 2.206802
| 2.206802
| -1.88
| 48,948.289047
| 13.119273
| 4.593616
| 1.810216
| 111.011696
| 25.790113
| 18.311899
| 23.209642
| 0
| 0
| 6.078174
| 4.5671
| 4.983979
| 14.358372
| 0
| 0
| 0
| 0
| 12.934202
| 24.44686
| 16.981741
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.405494
| 0
| 0
| 5.733667
| 10.208278
| 0
| 0
| 59.757399
| 4.736863
| 6.078174
| 6.227901
| 6.32732
| 0
| 11.163878
| 0
| 139.54
| 37.224856
| 14.60347
| 0
| 16.981741
| 0
| 0
| 10.89442
| 0
| 0
| 14.951936
| 15.577058
| 19.775345
| 0
| 10.822377
| 28.677828
| 5.713695
| -0.140747
| 0
| -4.383062
| -0.465436
| 0
| 0.5
| 20
| 5
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 10
| 2
| 0
| 1
| 1
| 3
| -1.8409
| 62.7028
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)F)N
|
3,366
| 13.341778
| 13.341778
| 0.066303
| -4.775071
| 0.306172
| 365.214
| 352.11
| 365.053663
| 132
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.375
| 2.083333
| 2.75
| 31.204462
| 10.128374
| 2.447894
| -2.161138
| 2.384074
| -2.331971
| 7.458302
| -0.050388
| 2.995024
| 1.887565
| 812.236067
| 17.6459
| 11.79884
| 12.693267
| 11.170522
| 6.543769
| 8.074066
| 5.034557
| 6.27391
| 3.439443
| 3.924864
| 2.364201
| 2.705316
| -1.73
| 229,769.225951
| 17.104707
| 5.967028
| 3.100645
| 132.469085
| 30.470408
| 18.311899
| 23.209642
| 0
| 0
| 13.900871
| 9.090847
| 9.549027
| 14.358372
| 0
| 0
| 0
| 0
| 12.934202
| 38.215951
| 24.804438
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.405494
| 0
| 0
| 5.733667
| 10.208278
| 0
| 7.822697
| 64.437694
| 13.825658
| 6.078174
| 6.227901
| 6.32732
| 0
| 11.163878
| 0
| 186.07
| 45.047553
| 19.168518
| 0
| 16.981741
| 0
| 10.89442
| 0
| 0
| 0
| 19.475683
| 20.257354
| 34.797528
| 0
| 28.096212
| 20.017137
| 5.517814
| -0.216974
| 0
| -5.461565
| -0.669526
| -4.775071
| 0.5
| 24
| 6
| 12
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 5
| 14
| 4
| 0
| 1
| 1
| 3
| -1.7239
| 73.6131
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N
|
3,367
| 14.083309
| 14.083309
| 0.021362
| -0.375762
| 0.795375
| 302.736
| 290.64
| 302.062219
| 106
| 0
| 0.247917
| -0.3132
| 0.3132
| 0.247917
| 1.190476
| 1.952381
| 2.714286
| 35.495691
| 9.996279
| 2.234584
| -2.177769
| 2.288741
| -2.272866
| 6.31546
| -0.116447
| 2.586162
| 2.262863
| 757.692238
| 14.982763
| 11.307163
| 12.063092
| 10.075387
| 6.435288
| 6.813252
| 4.758907
| 5.195343
| 3.450585
| 3.685682
| 2.346196
| 2.518299
| -2.2
| 72,040.139586
| 13.76801
| 5.295868
| 2.425753
| 126.227915
| 4.89991
| 12.361977
| 0
| 5.90718
| 0
| 0
| 9.786942
| 4.390415
| 0
| 0
| 23.733674
| 30.331835
| 23.197208
| 11.399071
| 9.184952
| 28.907191
| 0
| 0
| 4.992405
| 0
| 18.492338
| 64.431327
| 0
| 0
| 4.89991
| 10.077801
| 0
| 11.60094
| 25.211293
| 4.794537
| 5.817221
| 11.126903
| 47.456974
| 5.022633
| 0
| 0
| 32.67
| 0
| 9.184952
| 0
| 18.269157
| 27.548608
| 0
| 10.966277
| 43.445874
| 0
| 4.992405
| 11.60094
| 14.083309
| 6.054405
| 17.827487
| 0.514387
| 2.136361
| -0.523991
| 11.531705
| 0
| -0.021362
| 1.675478
| 0.125
| 21
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 5
| 1
| 0
| 0
| 0
| 3
| 3.2929
| 81.768
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
|
3,368
| 16.935283
| 16.935283
| 0.00553
| -1.910573
| 0.677833
| 422.493
| 391.245
| 422.210467
| 166
| 0
| 0.302566
| -0.457742
| 0.457742
| 0.302566
| 1.2
| 1.9
| 2.566667
| 19.147663
| 9.435572
| 2.738651
| -2.630558
| 2.698244
| -2.691786
| 5.918954
| -0.226539
| 2.935018
| 1.709655
| 837.549964
| 22.11252
| 17.87164
| 17.87164
| 13.898355
| 10.898734
| 10.898734
| 10.227479
| 10.227479
| 9.061512
| 9.061512
| 7.319651
| 7.319651
| -1.6
| 3,774,972.945684
| 21.625202
| 6.696932
| 2.570529
| 175.407164
| 14.949918
| 11.269811
| 12.390127
| 5.783245
| 0
| 5.969305
| 14.383612
| 4.390415
| 0
| 0
| 19.420579
| 50.518856
| 30.092446
| 6.103966
| 33.723944
| 17.535795
| 0
| 0
| 22.665793
| 83.09074
| 6.606882
| 11.649125
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 51.729509
| 19.120475
| 22.665793
| 65.716963
| 11.649125
| 0
| 0
| 0
| 100.9
| 52.481096
| 24.596666
| 4.390415
| 30.963616
| 25.683286
| 5.573105
| 6.923737
| 12.999757
| 6.923737
| 0
| 4.736863
| 21.766909
| 0
| 35.927196
| 22.603178
| -4.83382
| -1.992681
| 0
| 2.44889
| 4.246995
| 0
| 0.782609
| 30
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 7
| 3
| 3
| 0
| 3
| 4
| 2.4445
| 105.0386
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O
|
3,369
| 12.592279
| 12.592279
| 0.009341
| -4.44047
| 0.888225
| 281.233
| 271.153
| 281.066363
| 104
| 0
| 0.415986
| -0.477583
| 0.477583
| 0.415986
| 1.05
| 1.75
| 2.4
| 19.413176
| 10.12616
| 2.299411
| -2.11743
| 2.313381
| -2.05995
| 5.946498
| -0.137098
| 2.382331
| 2.337931
| 638.311297
| 14.750712
| 10.108157
| 10.108157
| 9.376029
| 5.643395
| 5.643395
| 4.0543
| 4.0543
| 2.626378
| 2.626378
| 1.707393
| 1.707393
| -2.5
| 26,005.527726
| 13.920745
| 5.241818
| 3.085325
| 112.220606
| 10.423316
| 0
| 0
| 0
| 0
| 12.145604
| 0
| 4.794537
| 13.171245
| 0
| 18.199101
| 30.331835
| 5.687386
| 16.814289
| 23.07231
| 17.344078
| 0
| 0
| 0
| 6.176299
| 5.316789
| 59.65784
| 0
| 0
| 5.316789
| 24.546018
| 0
| 0
| 11.075833
| 6.176299
| 0
| 15.92144
| 48.530937
| 0
| 0
| 0
| 49.33
| 17.709055
| 17.965782
| 0
| 16.938224
| 0
| 12.132734
| 24.265468
| 12.132734
| 0
| 5.316789
| 5.106527
| 37.776837
| 0
| 11.018163
| 11.693026
| -0.395308
| -1.152707
| 10.583793
| -4.44047
| 0
| 0
| 0.071429
| 20
| 2
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 6
| 3
| 0
| 0
| 0
| 2
| 4.1472
| 68.128
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
|
3,370
| 13.310634
| 13.310634
| 0.186214
| -4.350619
| 0.727812
| 437.531
| 411.323
| 437.174868
| 162
| 0
| 0.415987
| -0.395045
| 0.415987
| 0.395045
| 0.833333
| 1.5
| 2.2
| 32.166582
| 10.119717
| 2.329069
| -2.359489
| 2.48984
| -2.471478
| 7.993772
| -0.137136
| 2.734195
| 1.471667
| 868.94653
| 21.139617
| 16.736409
| 17.552906
| 14.45284
| 10.267615
| 11.084111
| 7.662129
| 8.745906
| 5.690228
| 6.820497
| 4.076895
| 5.153002
| -1.74
| 6,669,991.190942
| 21.49047
| 9.176693
| 4.771315
| 178.819707
| 14.906347
| 0
| 0
| 0
| 0
| 6.176299
| 4.89991
| 0
| 13.171245
| 0
| 23.894619
| 43.297413
| 49.059505
| 23.545106
| 18.277773
| 23.136657
| 0
| 9.799819
| 0
| 22.388087
| 57.320087
| 48.028021
| 0
| 0
| 4.89991
| 24.546018
| 0
| 11.761885
| 67.326524
| 6.176299
| 0
| 11.984273
| 52.255536
| 0
| 0
| 0
| 29.95
| 11.73975
| 13.171245
| 0
| 6.606882
| 18.776899
| 54.622957
| 23.894619
| 6.066367
| 29.165378
| 9.799819
| 5.106527
| 39.931902
| 1.526576
| 8.620079
| 9.067184
| 1.008904
| 0
| 11.949812
| -3.480891
| 6.293101
| 0
| 0.454545
| 30
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 1
| 8
| 6
| 0
| 1
| 1
| 4
| 4.3081
| 113.5978
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
|
3,371
| 13.467739
| 13.467739
| 0.16544
| -0.539203
| 0.793248
| 303.293
| 289.181
| 303.10192
| 114
| 0
| 0.358401
| -0.461213
| 0.461213
| 0.358401
| 1.454545
| 2.227273
| 2.954545
| 19.142145
| 10.131351
| 2.285718
| -2.139313
| 2.260209
| -2.255698
| 5.985628
| 0.051552
| 2.858405
| 2.197254
| 769.38832
| 15.853007
| 12.167965
| 12.167965
| 10.524076
| 6.81299
| 6.81299
| 4.953029
| 4.953029
| 3.517409
| 3.517409
| 2.494109
| 2.494109
| -2.7
| 119,729.996573
| 14.246241
| 5.249746
| 2.144171
| 125.673057
| 9.636773
| 12.144541
| 5.693928
| 0
| 5.90718
| 5.969305
| 9.361637
| 14.168931
| 0
| 0
| 0
| 25.122838
| 7.047672
| 30.096404
| 18.716352
| 11.876485
| 0
| 14.450988
| 0
| 13.468494
| 13.654554
| 47.29495
| 0
| 5.687386
| 0
| 4.390415
| 0
| 0
| 39.982027
| 11.281619
| 5.817221
| 33.464119
| 24.526421
| 0
| 5.687386
| 0
| 64.43
| 11.786526
| 13.979489
| 0
| 30.316198
| 11.381314
| 0
| 29.426331
| 18.538509
| 0
| 4.983979
| 4.736863
| 20.079263
| 0
| 29.867918
| 0
| 1.431658
| -1.342268
| 3.958726
| 1.449171
| 2.130321
| 1.591877
| 0.266667
| 22
| 0
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 7
| 2
| 0
| 0
| 0
| 3
| 1.7737
| 75.276
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
|
3,372
| 13.554306
| 13.554306
| 0.096446
| -1.278486
| 0.856751
| 261.252
| 249.156
| 261.080121
| 98
| 0
| 0.340723
| -0.477497
| 0.477497
| 0.340723
| 1.473684
| 2.210526
| 2.894737
| 19.142145
| 9.957376
| 2.226784
| -2.259034
| 2.299707
| -2.235275
| 5.932659
| 0.069437
| 2.351175
| 2.534425
| 763.35562
| 13.731686
| 10.312503
| 10.312503
| 8.986071
| 6.09337
| 6.09337
| 4.933098
| 4.933098
| 3.705987
| 3.705987
| 2.735049
| 2.735049
| -2.17
| 21,785.983808
| 11.894476
| 3.912521
| 1.650552
| 107.64438
| 9.673627
| 11.380672
| 0
| 5.42879
| 0
| 5.969305
| 4.794537
| 9.184952
| 0
| 0
| 0
| 37.461566
| 17.624909
| 5.516701
| 14.29148
| 16.87223
| 0
| 4.5671
| 0
| 25.807221
| 0
| 45.497029
| 0
| 0
| 5.42879
| 4.390415
| 0
| 0
| 15.642932
| 6.420822
| 5.817221
| 35.30784
| 23.124115
| 0
| 10.902925
| 0
| 59.3
| 17.215317
| 13.979489
| 0
| 16.991517
| 11.937522
| 18.05064
| 12.263211
| 4.5671
| 6.923737
| 0
| 5.106527
| 15.330556
| 0
| 23.233492
| 9.235004
| 0.503416
| -1.775485
| 2.644799
| 2.868055
| 1.960163
| 0
| 0.285714
| 19
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 5
| 1
| 0
| 0
| 0
| 3
| 2.346
| 68.1573
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O
|
3,373
| 16.86573
| 16.86573
| 0.040875
| -2.240047
| 0.645896
| 410.457
| 382.233
| 410.19048
| 160
| 0
| 0.189906
| -0.389712
| 0.389712
| 0.189906
| 1.275862
| 1.931034
| 2.551724
| 19.14885
| 9.440345
| 2.760029
| -2.625747
| 2.704272
| -2.701867
| 6.011134
| -0.223431
| 2.864916
| 1.870214
| 839.059259
| 21.56855
| 16.861296
| 16.861296
| 13.373917
| 10.203923
| 10.203923
| 9.843818
| 9.843818
| 8.778792
| 8.778792
| 7.254278
| 7.254278
| -1.44
| 2,207,587.168321
| 20.817504
| 6.048792
| 2.188483
| 168.037321
| 15.319582
| 18.379608
| 17.23525
| 0
| 0
| 0
| 9.589074
| 8.78083
| 0
| 0
| 19.923495
| 55.747159
| 16.747887
| 6.103966
| 33.689487
| 11.56649
| 0
| 0
| 28.583699
| 63.579129
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 57.038406
| 9.589074
| 28.583699
| 40.033676
| 23.801165
| 0
| 0
| 0
| 94.83
| 70.302523
| 24.908657
| 8.78083
| 24.835569
| 0
| 6.07602
| 19.075777
| 13.847474
| 0
| 0
| 0
| 32.095828
| 0
| 24.349524
| 31.881464
| -6.808051
| -3.24343
| 0
| 0.427239
| 3.964092
| 0
| 0.727273
| 29
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 7
| 2
| 3
| 0
| 3
| 4
| 1.8437
| 100.2234
| 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
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
|
3,374
| 17.148977
| 17.148977
| 0.025814
| -2.282224
| 0.583274
| 494.575
| 458.287
| 494.247995
| 194
| 0
| 0.31116
| -0.457154
| 0.457154
| 0.31116
| 1.2
| 1.828571
| 2.428571
| 19.148854
| 9.440325
| 2.761749
| -2.625756
| 2.704967
| -2.70233
| 6.011413
| -0.223906
| 2.958067
| 1.718524
| 1,029.179093
| 26.353007
| 21.230579
| 21.230579
| 15.941084
| 12.334619
| 12.334619
| 12.511837
| 12.511837
| 9.581915
| 9.581915
| 7.591377
| 7.591377
| -1.93
| 25,870,406.633836
| 26.142061
| 7.782799
| 3.276903
| 204.342865
| 14.949918
| 11.772726
| 18.058887
| 5.783245
| 0
| 5.969305
| 14.383612
| 8.78083
| 0
| 0
| 19.923495
| 76.518371
| 16.747887
| 11.518957
| 38.114359
| 17.535795
| 0
| 0
| 33.99869
| 84.35034
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 57.901184
| 19.120475
| 33.99869
| 60.804888
| 23.801165
| 0
| 0
| 0
| 100.9
| 81.686819
| 24.596666
| 8.78083
| 24.835569
| 0
| 6.07602
| 19.075777
| 34.618686
| 0
| 0
| 4.736863
| 37.809213
| 0
| 37.531015
| 23.155529
| -7.865906
| -3.940162
| 0
| 0.248612
| 9.145032
| 0
| 0.740741
| 35
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 8
| 3
| 3
| 0
| 3
| 4
| 3.4407
| 123.5516
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F
|
3,375
| 13.473793
| 13.473793
| 0.09038
| -0.230488
| 0.622733
| 406.52
| 378.296
| 406.220958
| 154
| 0
| 0.139175
| -0.322363
| 0.322363
| 0.139175
| 0.7
| 1.233333
| 1.766667
| 19.143519
| 9.959647
| 2.310642
| -2.344644
| 2.199733
| -3.27684
| 5.480534
| -1.021645
| 2.782753
| 1.430903
| 899.088473
| 20.760938
| 17.029067
| 17.029067
| 14.686673
| 10.595432
| 10.595432
| 7.96154
| 7.96154
| 5.93066
| 5.93066
| 4.317607
| 4.317607
| -2.82
| 9,459,757.866543
| 20.452682
| 9.788326
| 5.20561
| 176.620432
| 9.799819
| 43.855308
| 0
| 0
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 36.407855
| 60.170408
| 11.126903
| 6.544756
| 18.58065
| 6.07602
| 0
| 0
| 0
| 6.041841
| 32.723782
| 113.263588
| 0
| 0
| 9.799819
| 8.78083
| 0
| 0
| 32.723782
| 0
| 11.634442
| 22.732195
| 84.938792
| 0
| 6.07602
| 0
| 8.88
| 0
| 8.78083
| 0
| 17.676283
| 0
| 43.850685
| 34.728829
| 4.89991
| 30.331835
| 36.417508
| 0
| 26.947587
| 0
| 3.020277
| 0
| 3.379359
| -0.460976
| 23.959333
| 4.443605
| 5.210815
| 0
| 0.230769
| 30
| 2
| 2
| 0
| 1
| 1
| 3
| 0
| 3
| 0
| 2
| 4
| 6
| 0
| 1
| 1
| 4
| 2.551
| 116.3794
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C[NH+](CC[NH+]1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
|
3,376
| 13.463657
| 13.463657
| 0.006286
| -0.243862
| 0.543861
| 404.504
| 378.296
| 404.206405
| 154
| 0
| 0.12273
| -0.297133
| 0.297133
| 0.12273
| 0.7
| 1.233333
| 1.766667
| 19.143519
| 9.959647
| 2.257979
| -2.391689
| 2.296593
| -2.473119
| 5.483214
| 0.11752
| 2.782753
| 1.430903
| 899.088473
| 20.760938
| 16.923494
| 16.923494
| 14.686673
| 10.378327
| 10.378327
| 7.655268
| 7.655268
| 5.616998
| 5.616998
| 4.010353
| 4.010353
| -2.82
| 9,459,757.866543
| 20.452682
| 9.788326
| 5.20561
| 176.620432
| 0
| 11.634442
| 0
| 0
| 0
| 0
| 9.799819
| 8.78083
| 0
| 0
| 66.749344
| 40.955823
| 32.723782
| 6.041841
| 8.78083
| 6.07602
| 0
| 9.799819
| 0
| 6.041841
| 32.723782
| 113.263588
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 42.523601
| 0
| 11.634442
| 22.732195
| 84.938792
| 0
| 6.07602
| 0
| 6.48
| 0
| 8.78083
| 0
| 17.676283
| 0
| 43.850685
| 29.82892
| 0
| 42.464569
| 34.084594
| 0
| 26.927315
| 0
| 4.833541
| 0
| 3.268225
| -0.487725
| 23.622971
| 4.369673
| 4.632667
| 0
| 0.230769
| 30
| 0
| 2
| 0
| 1
| 1
| 3
| 0
| 3
| 2
| 0
| 4
| 6
| 0
| 1
| 1
| 4
| 5.3852
| 118.132
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
|
3,377
| 15.445723
| 15.445723
| 0.124858
| -1.371957
| 0.692771
| 434.504
| 403.256
| 434.210467
| 170
| 0
| 0.192757
| -0.392761
| 0.392761
| 0.192757
| 1.258065
| 1.967742
| 2.645161
| 19.144209
| 9.455625
| 2.766539
| -2.599022
| 2.700313
| -2.641731
| 6.009933
| -0.226253
| 3.083174
| 1.615738
| 909.745596
| 22.560113
| 18.429964
| 18.429964
| 14.393467
| 11.19005
| 11.19005
| 10.96741
| 10.96741
| 9.027371
| 9.027371
| 8.048337
| 8.048337
| -1.41
| 7,509,644.746158
| 21.43647
| 6.339727
| 2.518441
| 181.028695
| 19.686781
| 12.778557
| 22.954652
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 19.923495
| 62.670896
| 16.747887
| 12.207933
| 33.66627
| 11.56649
| 0
| 0
| 28.583699
| 76.725184
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 58.154197
| 19.0628
| 28.583699
| 46.957414
| 23.801165
| 0
| 0
| 0
| 93.06
| 52.987878
| 19.802129
| 4.390415
| 36.378606
| 11.993926
| 0
| 12.15204
| 19.923495
| 13.847474
| 0
| 9.473726
| 27.869601
| 0
| 25.092936
| 21.269783
| -2.498702
| -2.276986
| 0
| 2.896143
| 6.647226
| 0
| 0.75
| 31
| 2
| 6
| 4
| 1
| 5
| 0
| 0
| 0
| 6
| 2
| 7
| 2
| 3
| 1
| 4
| 5
| 2.2747
| 108.5286
| 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
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C
|
3,378
| 14.140986
| 14.140986
| 0.14302
| -0.535751
| 0.631326
| 313.288
| 301.192
| 313.086269
| 116
| 0
| 0.269757
| -0.313193
| 0.313193
| 0.269757
| 1.217391
| 1.956522
| 2.652174
| 19.142193
| 9.989461
| 2.253946
| -2.17318
| 2.297404
| -2.273369
| 6.194264
| -0.384437
| 2.659576
| 2.273997
| 848.214147
| 16.560113
| 12.192909
| 12.192909
| 10.986071
| 6.835061
| 6.835061
| 5.055998
| 5.055998
| 3.68294
| 3.68294
| 2.475525
| 2.475525
| -3.09
| 179,383.082531
| 14.83097
| 5.600502
| 2.565454
| 130.577624
| 4.89991
| 12.361977
| 0
| 5.90718
| 5.687386
| 0
| 19.90126
| 4.390415
| 0
| 0
| 12.132734
| 18.199101
| 30.307309
| 16.322382
| 14.108263
| 22.993637
| 0
| 0
| 4.992405
| 0
| 18.492338
| 69.523012
| 0
| 0
| 4.89991
| 15.765188
| 0
| 0
| 30.134604
| 4.794537
| 15.931539
| 11.126903
| 47.456974
| 0
| 0
| 0
| 75.81
| 10.740532
| 19.299271
| 0
| 29.414459
| 11.250838
| 0
| 35.231745
| 19.180406
| 0
| 4.992405
| 0
| 14.140986
| 0
| 28.114364
| 11.039705
| 1.11587
| -0.771157
| 10.11474
| 0
| -0.150154
| 1.562312
| 0.125
| 23
| 0
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 0
| 7
| 2
| 0
| 0
| 0
| 3
| 2.5477
| 83.4124
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
|
3,379
| 17.139755
| 17.139755
| 0.054977
| -2.235707
| 0.66841
| 452.494
| 422.254
| 452.201045
| 176
| 0
| 0.192757
| -0.389712
| 0.389712
| 0.192757
| 1.21875
| 1.90625
| 2.5625
| 19.148854
| 9.4403
| 2.801064
| -2.627462
| 2.720504
| -2.705963
| 6.01127
| -0.24847
| 3.114621
| 1.660306
| 960.136107
| 23.482763
| 18.730579
| 18.730579
| 14.765475
| 11.251041
| 11.251041
| 11.020424
| 11.020424
| 9.179283
| 9.179283
| 7.919416
| 7.919416
| -1.48
| 10,966,924.341269
| 22.319048
| 6.344286
| 2.318525
| 185.194231
| 19.686781
| 12.778557
| 28.623412
| 0
| 0
| 0
| 9.589074
| 8.78083
| 0
| 0
| 12.999757
| 63.676727
| 16.747887
| 12.207933
| 38.056685
| 11.56649
| 0
| 0
| 22.665793
| 82.393944
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 63.822957
| 19.0628
| 22.665793
| 46.957414
| 23.801165
| 0
| 0
| 0
| 93.06
| 76.275695
| 19.802129
| 8.78083
| 24.835569
| 0
| 6.07602
| 19.075777
| 20.771212
| 0
| 0
| 9.473726
| 44.833645
| 0
| 25.060918
| 21.130653
| -6.299108
| -3.531015
| 0
| -0.151172
| 5.872746
| 0
| 0.75
| 32
| 2
| 6
| 4
| 1
| 5
| 0
| 0
| 0
| 6
| 2
| 8
| 2
| 3
| 1
| 4
| 5
| 2.3668
| 108.8776
| 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
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C
|
3,380
| 17.291804
| 17.291804
| 0.040625
| -2.266789
| 0.602573
| 494.531
| 462.275
| 494.21161
| 192
| 0
| 0.302566
| -0.45774
| 0.45774
| 0.302566
| 1.2
| 1.885714
| 2.542857
| 19.148856
| 9.440283
| 2.802734
| -2.627439
| 2.720979
| -2.706356
| 6.011467
| -0.248635
| 3.160354
| 1.619282
| 1,067.918534
| 25.76722
| 20.599862
| 20.599862
| 16.121317
| 12.131737
| 12.131737
| 11.642567
| 11.642567
| 9.442203
| 9.442203
| 8.076362
| 8.076362
| -1.97
| 39,919,423.911591
| 24.712406
| 7.292778
| 2.945331
| 202.404949
| 19.317116
| 6.171675
| 29.447049
| 5.783245
| 0
| 5.969305
| 14.383612
| 8.78083
| 0
| 0
| 12.999757
| 63.676727
| 23.671624
| 12.207933
| 42.481558
| 17.535795
| 0
| 0
| 22.665793
| 89.317681
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 64.685734
| 28.5942
| 22.665793
| 53.881151
| 23.801165
| 0
| 0
| 0
| 99.13
| 82.245
| 19.490139
| 8.78083
| 24.835569
| 0
| 6.07602
| 25.999515
| 20.771212
| 0
| 0
| 14.210589
| 50.307308
| 0
| 37.073577
| 11.4601
| -6.456762
| -4.231274
| 0
| -0.345467
| 7.275852
| 0
| 0.730769
| 35
| 1
| 7
| 4
| 1
| 5
| 0
| 0
| 0
| 7
| 1
| 9
| 3
| 3
| 1
| 4
| 5
| 2.9376
| 118.4248
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C
|
3,381
| 11.705926
| 11.705926
| 0.019766
| -1.044523
| 0.542353
| 332.311
| 320.215
| 332.068473
| 122
| 0
| 0.335817
| -0.507822
| 0.507822
| 0.335817
| 0.92
| 1.72
| 2.52
| 16.366076
| 9.906365
| 2.207884
| -2.160746
| 2.411831
| -2.028195
| 6.070027
| 0.069748
| 2.589924
| 2.219376
| 1,156.26489
| 17.551677
| 12.892675
| 12.892675
| 12.041714
| 7.567128
| 7.567128
| 5.666227
| 5.666227
| 4.103675
| 4.103675
| 3.036976
| 3.036976
| -3.6
| 608,134.946634
| 14.958721
| 5.488965
| 2.422051
| 141.287552
| 14.630206
| 17.092779
| 5.42879
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 18.199101
| 35.895287
| 28.645861
| 5.563451
| 19.424743
| 16.93855
| 0
| 0
| 0
| 0
| 0
| 76.45045
| 0
| 28.200114
| 5.42879
| 0
| 5.749512
| 0
| 16.18236
| 0
| 0
| 10.357989
| 69.875359
| 0
| 33.419846
| 0
| 87.74
| 5.969305
| 19.802129
| 0
| 16.741754
| 33.419846
| 0
| 30.331835
| 30.331835
| 0
| 0
| 4.417151
| 5.76291
| 0
| 23.367959
| 19.941868
| 2.099971
| -0.69069
| 15.684649
| 0
| 0
| 0
| 0
| 25
| 2
| 5
| 1
| 1
| 2
| 2
| 0
| 2
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 4
| 3.9686
| 93.1661
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O
|
3,382
| 16.872814
| 16.872814
| 0.001532
| -1.921866
| 0.737909
| 376.468
| 347.236
| 376.204988
| 148
| 0
| 0.177852
| -0.389712
| 0.389712
| 0.177852
| 1.296296
| 1.962963
| 2.592593
| 19.14766
| 9.430278
| 2.738731
| -2.632741
| 2.69924
| -2.692535
| 6.010062
| -0.219449
| 2.850018
| 1.863657
| 787.182283
| 19.991199
| 16.458767
| 16.458767
| 12.415192
| 9.972554
| 9.972554
| 9.748043
| 9.748043
| 8.70315
| 8.70315
| 7.183176
| 7.183176
| -1.33
| 877,520.581195
| 19.00679
| 5.383489
| 1.997481
| 159.077552
| 10.213055
| 5.601051
| 17.23525
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 25.496599
| 63.518613
| 16.747887
| 6.103966
| 24.192544
| 11.56649
| 0
| 0
| 28.583699
| 70.752012
| 0
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 39.153322
| 9.589074
| 28.583699
| 53.378235
| 23.801165
| 0
| 0
| 0
| 74.6
| 34.121664
| 19.802129
| 4.390415
| 29.823124
| 19.262465
| 5.573105
| 19.075777
| 12.999757
| 13.847474
| 0
| 0
| 16.872814
| 0
| 24.209414
| 22.261858
| -4.588522
| -1.108489
| 0
| 4.677434
| 7.008825
| 0
| 0.727273
| 27
| 2
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 2
| 5
| 1
| 3
| 0
| 3
| 4
| 2.9233
| 98.5326
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O
|
3,383
| 11.984815
| 11.984815
| 0.707037
| -1.001157
| 0.482565
| 130.078
| 127.054
| 130.017856
| 48
| 0
| 0.325347
| -0.311156
| 0.325347
| 0.311156
| 1.444444
| 2.111111
| 2.555556
| 19.14222
| 10.626561
| 1.930348
| -1.806643
| 1.735354
| -2.229117
| 4.826193
| 0.596573
| 1.796568
| 3.523898
| 312.833941
| 6.853371
| 4.271811
| 4.271811
| 4.198377
| 2.174581
| 2.174581
| 1.419861
| 1.419861
| 0.773964
| 0.773964
| 0.393362
| 0.393362
| -1.39
| 104.200919
| 5.741406
| 1.847976
| 1.042171
| 48.359279
| 4.983979
| 0
| 0
| 5.817221
| 5.559267
| 5.689743
| 9.778516
| 4.794537
| 4.390415
| 0
| 0
| 0
| 6.196844
| 0
| 4.390415
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 9.967957
| 0
| 5.817221
| 0
| 15.785918
| 0
| 0
| 0
| 65.72
| 17.066231
| 13.979489
| 0
| 0
| 6.196844
| 0
| 0
| 4.983979
| 4.983979
| 0
| 0
| 11.984815
| 0
| 24.005
| 0
| -1.708194
| -0.991111
| 0
| 0.709491
| 0
| 0
| 0
| 9
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| -0.7977
| 27.6414
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=O)NC(=O)N1)F
|
3,384
| 12.564531
| 12.564531
| 0.203346
| -4.329869
| 0.851796
| 309.331
| 291.187
| 309.134049
| 118
| 0
| 0.415914
| -0.485695
| 0.485695
| 0.415914
| 1
| 1.636364
| 2.181818
| 19.413177
| 10.065353
| 2.296862
| -2.197062
| 2.313483
| -2.15957
| 5.297204
| -0.137149
| 2.516474
| 2.130456
| 566.707964
| 16.001789
| 12.229858
| 12.229858
| 10.50335
| 7.039301
| 7.039301
| 4.931542
| 4.931542
| 3.287869
| 3.287869
| 2.123507
| 2.123507
| -2.01
| 84,553.517706
| 16.362055
| 7.312921
| 4.494854
| 127.473222
| 10.053652
| 11.853478
| 0
| 0
| 0
| 6.176299
| 0
| 0
| 13.171245
| 0
| 30.331835
| 43.421348
| 6.420822
| 5.563451
| 17.908108
| 0
| 0
| 5.316789
| 0
| 18.701087
| 13.592428
| 65.724207
| 0
| 5.749512
| 10.053652
| 13.171245
| 5.749512
| 0
| 13.592428
| 6.176299
| 0
| 23.651691
| 54.597304
| 0
| 0
| 0
| 21.26
| 11.73975
| 13.171245
| 0
| 6.103966
| 5.749512
| 30.661764
| 12.132734
| 0
| 37.379507
| 5.316789
| 4.736863
| 43.556508
| 0
| 0
| 3.053965
| 0.323133
| 0.428663
| 14.43294
| -3.809469
| 0.750194
| 1.847399
| 0.294118
| 22
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 5
| 6
| 0
| 0
| 0
| 2
| 4.435
| 79.7987
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
|
3,385
| 16.634553
| 16.634553
| 0.086539
| -1.692083
| 0.713251
| 336.447
| 307.215
| 336.210073
| 134
| 0
| 0.155201
| -0.389726
| 0.389726
| 0.155201
| 1.125
| 1.833333
| 2.541667
| 19.14766
| 9.43829
| 2.718718
| -2.631025
| 2.695797
| -2.680007
| 5.91389
| -0.224848
| 2.723175
| 1.820155
| 626.373501
| 17.543606
| 14.939788
| 14.939788
| 11.061133
| 9.394133
| 9.394133
| 9.437626
| 9.437626
| 8.604254
| 8.604254
| 6.791062
| 6.791062
| -0.74
| 228,931.90478
| 16.713622
| 4.701543
| 1.718504
| 142.875749
| 10.213055
| 5.66876
| 5.783245
| 0
| 0
| 0
| 4.794537
| 4.390415
| 0
| 0
| 19.420579
| 57.442593
| 23.168709
| 11.705017
| 19.398007
| 5.783245
| 0
| 0
| 22.665793
| 83.09074
| 0
| 11.649125
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 33.370077
| 4.794537
| 22.665793
| 65.716963
| 11.649125
| 0
| 0
| 0
| 57.53
| 28.203758
| 15.007592
| 4.390415
| 17.619057
| 32.104108
| 18.414748
| 0
| 6.07602
| 20.771212
| 0
| 0
| 16.634553
| 0
| 11.830436
| 21.862548
| -2.833086
| -0.059313
| 0
| 4.604484
| 5.793711
| 0
| 0.85
| 24
| 2
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 2
| 4
| 0
| 3
| 0
| 3
| 4
| 3.3322
| 89.0726
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F
|
3,386
| 13.470735
| 13.470735
| 0.084437
| -4.367176
| 0.154321
| 591.784
| 547.432
| 591.310633
| 226
| 0
| 0.415987
| -0.46431
| 0.46431
| 0.415987
| 0.804878
| 1.463415
| 2.195122
| 32.166582
| 10.087687
| 2.329812
| -2.360575
| 2.4903
| -2.47386
| 7.993781
| -0.143977
| 2.961281
| 1.158907
| 1,105.836022
| 29.080929
| 24.262546
| 25.079043
| 19.846686
| 15.208971
| 16.025467
| 11.030313
| 12.11409
| 7.929019
| 9.059288
| 5.522665
| 6.598772
| -2.23
| 1,290,643,459.704224
| 31.700114
| 15.845154
| 9.649093
| 246.949962
| 14.536682
| 6.606882
| 0
| 0
| 0
| 12.145604
| 9.694447
| 0
| 13.171245
| 0
| 69.343286
| 49.718235
| 55.480327
| 16.938224
| 22.702645
| 29.105963
| 0
| 9.799819
| 0
| 80.678397
| 57.320087
| 48.028021
| 0
| 0
| 4.89991
| 24.546018
| 0
| 11.761885
| 68.189302
| 15.707699
| 0
| 70.274583
| 52.255536
| 0
| 0
| 0
| 36.02
| 11.73975
| 17.965782
| 0
| 5.969305
| 25.259846
| 74.009357
| 55.998727
| 6.066367
| 29.165378
| 16.723557
| 4.736863
| 45.875941
| 1.526915
| 20.757802
| 0
| 0.992007
| -0.084437
| 11.989894
| 5.329162
| 8.69605
| 0
| 0.59375
| 41
| 0
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 6
| 0
| 9
| 15
| 0
| 1
| 1
| 4
| 7.9997
| 160.081
| 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
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
|
3,387
| 13.439229
| 13.439229
| 0.095969
| -4.366103
| 0.213401
| 549.703
| 511.399
| 549.263683
| 208
| 0
| 0.415987
| -0.46431
| 0.46431
| 0.415987
| 0.868421
| 1.578947
| 2.315789
| 32.166582
| 10.119705
| 2.329668
| -2.360575
| 2.490153
| -2.47386
| 7.993779
| -0.143976
| 2.905685
| 1.231304
| 1,057.60412
| 26.959608
| 22.141226
| 22.957722
| 18.346686
| 13.708971
| 14.525467
| 9.969653
| 11.05343
| 7.179019
| 8.309288
| 4.992335
| 6.068442
| -2.23
| 299,076,166.30245
| 28.769792
| 13.714713
| 7.896033
| 227.855136
| 14.536682
| 6.606882
| 0
| 0
| 0
| 12.145604
| 9.694447
| 0
| 13.171245
| 0
| 50.080821
| 49.718235
| 55.480327
| 16.938224
| 22.702645
| 29.105963
| 0
| 9.799819
| 0
| 61.415932
| 57.320087
| 48.028021
| 0
| 0
| 4.89991
| 24.546018
| 0
| 11.761885
| 68.189302
| 15.707699
| 0
| 51.012118
| 52.255536
| 0
| 0
| 0
| 36.02
| 11.73975
| 17.965782
| 0
| 5.969305
| 25.259846
| 86.851
| 23.894619
| 6.066367
| 29.165378
| 16.723557
| 4.736863
| 45.716523
| 1.524752
| 20.561614
| 0
| 0.98781
| -0.095969
| 11.968032
| 1.298425
| 8.622147
| 0
| 0.551724
| 38
| 0
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 6
| 0
| 9
| 12
| 0
| 1
| 1
| 4
| 6.8294
| 146.23
| 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
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
|
3,388
| 15.129614
| 15.129614
| 0.130506
| -1.694874
| 0.677042
| 378.44
| 351.224
| 378.184252
| 148
| 0
| 0.189629
| -0.392761
| 0.392761
| 0.189629
| 1.37037
| 2.074074
| 2.740741
| 19.144207
| 9.456245
| 2.683864
| -2.595883
| 2.668144
| -2.623047
| 6.009769
| -0.18032
| 2.873457
| 1.781066
| 759.670927
| 19.775656
| 15.690438
| 15.690438
| 12.581188
| 9.722212
| 9.722212
| 9.286622
| 9.286622
| 8.233638
| 8.233638
| 6.928695
| 6.928695
| -1.37
| 1,040,099.567356
| 18.968576
| 5.81545
| 2.264679
| 157.506843
| 15.319582
| 18.379608
| 11.56649
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 19.923495
| 55.244243
| 16.747887
| 6.103966
| 29.299072
| 11.56649
| 0
| 0
| 28.583699
| 57.407453
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 51.369647
| 9.589074
| 28.583699
| 39.530761
| 23.801165
| 0
| 0
| 0
| 94.83
| 41.0968
| 24.908657
| 4.390415
| 42.799428
| 11.993926
| 0
| 12.15204
| 12.999757
| 6.923737
| 0
| 0
| 15.129614
| 0
| 24.128136
| 31.586537
| -2.920798
| -1.475661
| 0
| 3.552071
| 2.916767
| 0
| 0.714286
| 27
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 6
| 2
| 3
| 0
| 3
| 4
| 1.5056
| 95.3274
| 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
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O
|
3,389
| 12.758154
| 12.758154
| 0.018972
| -4.489035
| 0.298454
| 458.473
| 429.241
| 458.191623
| 178
| 0
| 0.416045
| -0.49054
| 0.49054
| 0.416045
| 1.21875
| 1.96875
| 2.65625
| 19.413189
| 9.894217
| 2.389939
| -2.194578
| 2.361969
| -2.212366
| 5.66068
| -0.137907
| 2.987585
| 1.871599
| 792.181556
| 23.725404
| 17.487439
| 17.487439
| 15.074406
| 10.469817
| 10.469817
| 7.893519
| 7.893519
| 5.389849
| 5.389849
| 3.704679
| 3.704679
| -2.36
| 7,498,652.708259
| 25.896836
| 12.03413
| 8.291237
| 184.19899
| 25.162973
| 18.46036
| 0
| 0
| 0
| 12.145604
| 4.794537
| 0
| 13.171245
| 0
| 30.370447
| 43.379472
| 18.759549
| 17.771384
| 43.128755
| 5.969305
| 0
| 0
| 11.835812
| 56.592306
| 6.606882
| 54.133
| 0
| 5.749512
| 4.736863
| 13.171245
| 5.749512
| 0
| 51.314196
| 10.970836
| 11.835812
| 37.66756
| 48.569549
| 0
| 0
| 0
| 107.22
| 41.938861
| 33.285365
| 0
| 31.115943
| 19.262465
| 12.132734
| 18.208754
| 6.07602
| 12.15204
| 0
| 9.84339
| 43.521207
| 0
| 10.504861
| 39.210466
| -0.845413
| -1.547705
| 4.362202
| 1.47759
| -0.266542
| 0
| 0.521739
| 32
| 4
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 5
| 4
| 9
| 11
| 1
| 0
| 1
| 2
| 3.5604
| 110.9402
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 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
| 1
| 0
|
C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O
|
3,390
| 15.479612
| 15.479612
| 0.045706
| -1.35394
| 0.691028
| 436.52
| 403.256
| 436.226117
| 172
| 0
| 0.192757
| -0.392773
| 0.392773
| 0.192757
| 1.258065
| 1.967742
| 2.645161
| 19.14421
| 9.447272
| 2.767357
| -2.607833
| 2.704221
| -2.644318
| 5.920044
| -0.228354
| 3.083174
| 1.607255
| 868.130833
| 22.560113
| 18.689477
| 18.689477
| 14.393467
| 11.486473
| 11.486473
| 11.332796
| 11.332796
| 9.423722
| 9.423722
| 8.40629
| 8.40629
| -1.15
| 7,509,644.746158
| 21.682963
| 6.461053
| 2.576311
| 181.718298
| 19.686781
| 12.778557
| 22.954652
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 13.847474
| 74.348594
| 11.835812
| 12.207933
| 33.66627
| 11.56649
| 0
| 0
| 28.583699
| 89.566827
| 6.606882
| 11.649125
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 58.154197
| 19.0628
| 28.583699
| 59.799057
| 11.649125
| 0
| 0
| 0
| 93.06
| 52.987878
| 19.802129
| 4.390415
| 29.957785
| 31.256391
| 0
| 6.07602
| 13.847474
| 13.847474
| 0
| 9.473726
| 27.93146
| 0
| 25.190914
| 21.312804
| -2.189231
| -1.899328
| 0
| 0.871895
| 6.781485
| 0
| 0.833333
| 31
| 2
| 6
| 4
| 1
| 5
| 0
| 0
| 0
| 6
| 2
| 7
| 2
| 3
| 1
| 4
| 5
| 2.4987
| 108.6226
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C
|
3,391
| 14.42214
| 14.42214
| 0.019626
| -0.369245
| 0.750508
| 387.886
| 364.702
| 387.151368
| 142
| 0
| 0.248222
| -0.308845
| 0.308845
| 0.248222
| 1.148148
| 1.888889
| 2.592593
| 35.495692
| 9.994075
| 2.261698
| -2.265123
| 2.298515
| -2.39368
| 6.315621
| -0.116805
| 2.796345
| 2.042979
| 864.255267
| 19.388541
| 15.582804
| 16.338733
| 13.045244
| 9.167199
| 9.545163
| 6.378411
| 6.814847
| 4.84124
| 5.076337
| 3.294783
| 3.466886
| -2.24
| 1,342,424.557005
| 19.519617
| 8.632309
| 4.199288
| 163.812459
| 9.799819
| 12.361977
| 0
| 5.90718
| 0
| 0
| 9.786942
| 4.390415
| 0
| 0
| 37.581148
| 43.421348
| 29.239049
| 11.399071
| 9.184952
| 28.907191
| 0
| 4.89991
| 4.992405
| 13.847474
| 37.623692
| 64.431327
| 0
| 0
| 4.89991
| 10.077801
| 0
| 11.60094
| 49.242556
| 4.794537
| 5.817221
| 24.974377
| 47.456974
| 5.022633
| 0
| 0
| 35.91
| 0
| 9.184952
| 0
| 18.269157
| 28.405978
| 25.321655
| 6.066367
| 35.231745
| 6.066367
| 23.739789
| 11.60094
| 14.42214
| 6.218587
| 21.228908
| 0.523918
| 2.234032
| -0.469182
| 11.793024
| 0
| 7.326351
| 0
| 0.333333
| 27
| 0
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 6
| 6
| 0
| 0
| 0
| 3
| 4.0049
| 108.499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
|
3,392
| 13.966636
| 13.966636
| 0.396481
| -0.95661
| 0.89375
| 244.265
| 231.161
| 244.089958
| 92
| 0
| 0.310187
| -0.480788
| 0.480788
| 0.310187
| 1.166667
| 1.833333
| 2.388889
| 19.142191
| 9.96931
| 2.152651
| -2.090854
| 2.256719
| -2.072242
| 5.758291
| -0.137863
| 2.382648
| 2.401364
| 563.961214
| 13.120956
| 9.929579
| 9.929579
| 8.592224
| 5.670131
| 5.670131
| 4.165235
| 4.165235
| 2.948361
| 2.948361
| 1.795098
| 1.795098
| -2.16
| 12,990.198175
| 12.300954
| 5.001423
| 2.39904
| 104.704615
| 5.106527
| 5.817221
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.390415
| 0
| 0
| 42.464569
| 24.117007
| 5.563451
| 5.917906
| 14.29148
| 5.969305
| 0
| 0
| 0
| 12.841643
| 0
| 59.911609
| 0
| 11.126903
| 0
| 4.390415
| 0
| 0
| 11.075833
| 4.794537
| 5.817221
| 18.405095
| 48.530937
| 0
| 11.126903
| 0
| 37.3
| 17.704432
| 9.184952
| 0
| 0
| 11.126903
| 5.563451
| 6.066367
| 19.056471
| 30.331835
| 0
| 5.106527
| 13.966636
| 0
| 10.843492
| 8.890206
| 1.737174
| -2.057422
| 13.74561
| 0
| 1.540969
| 0
| 0.133333
| 18
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 3.6808
| 67.8868
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
|
3,393
| 14.372638
| 14.372638
| 0.410755
| -0.980658
| 0.612944
| 330.355
| 311.203
| 330.126737
| 126
| 0
| 0.315696
| -0.425655
| 0.425655
| 0.315696
| 1
| 1.666667
| 2.25
| 19.142194
| 9.968
| 2.212495
| -2.168197
| 2.264997
| -2.231285
| 5.782051
| -0.18327
| 2.535078
| 2.129952
| 727.401576
| 17.68987
| 13.78446
| 13.78446
| 11.379918
| 7.607652
| 7.607652
| 5.440946
| 5.440946
| 3.545534
| 3.545534
| 2.312013
| 2.312013
| -2.69
| 191,134.703326
| 17.660547
| 7.725175
| 4.410976
| 139.758762
| 9.473726
| 5.817221
| 0
| 6.290027
| 0
| 11.938611
| 9.589074
| 4.390415
| 0
| 0
| 42.464569
| 24.117007
| 19.410926
| 5.917906
| 23.453215
| 11.938611
| 0
| 0
| 0
| 32.979144
| 0
| 59.911609
| 0
| 11.126903
| 0
| 4.390415
| 0
| 0
| 18.228637
| 19.0628
| 5.817221
| 32.252569
| 48.530937
| 0
| 11.126903
| 0
| 52.6
| 29.963764
| 13.979489
| 0
| 0
| 11.126903
| 5.563451
| 19.913841
| 19.056471
| 30.331835
| 0
| 9.473726
| 24.151832
| 0
| 22.894877
| 0
| 1.722838
| -2.217094
| 13.80684
| -0.980658
| 4.288032
| 0
| 0.263158
| 24
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 4.0485
| 87.571
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C
|
3,394
| 13.501305
| 13.501305
| 0.084736
| -0.469631
| 0.503444
| 475.583
| 444.335
| 475.243519
| 182
| 0
| 0.246925
| -0.339083
| 0.339083
| 0.246925
| 0.828571
| 1.4
| 1.971429
| 19.143523
| 9.846713
| 2.496636
| -2.430689
| 2.363811
| -2.560483
| 5.930471
| -0.124651
| 3.2001
| 1.215402
| 1,081.35318
| 24.252502
| 19.798362
| 19.798362
| 17.048481
| 12.39389
| 12.39389
| 9.598737
| 9.598737
| 7.600046
| 7.600046
| 5.614159
| 5.614159
| -3.25
| 137,951,036.65066
| 23.489938
| 10.162448
| 4.937158
| 205.110415
| 15.116608
| 17.173367
| 0
| 5.90718
| 0
| 0
| 4.794537
| 8.78083
| 0
| 0
| 42.464569
| 79.753148
| 24.694805
| 6.668691
| 13.575367
| 11.594566
| 0
| 10.216698
| 0
| 37.140118
| 31.20287
| 101.624117
| 0
| 0
| 10.216698
| 14.468216
| 0
| 0
| 42.648975
| 4.794537
| 11.634442
| 42.728096
| 78.862772
| 0
| 0
| 0
| 35.58
| 5.538925
| 13.575367
| 0
| 23.459527
| 6.668691
| 62.131845
| 24.265468
| 0
| 42.464569
| 27.249342
| 0
| 27.002609
| 0
| 17.546708
| 3.060889
| 2.691672
| -0.292687
| 23.405952
| 3.441181
| 3.227009
| 0
| 0.344828
| 35
| 1
| 4
| 0
| 2
| 2
| 3
| 0
| 3
| 3
| 1
| 6
| 7
| 0
| 2
| 2
| 5
| 5.3054
| 134.2127
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
|
3,395
| 12.667562
| 12.667562
| 0.128125
| -4.860147
| 0.680178
| 276.214
| 265.126
| 276.072177
| 104
| 0
| 0.422575
| -0.32585
| 0.422575
| 0.32585
| 1.368421
| 1.947368
| 2.368421
| 19.413184
| 10.113472
| 2.380541
| -2.111934
| 2.370708
| -2.182376
| 5.918552
| -0.38759
| 2.267257
| 3.19482
| 512.397141
| 14.792529
| 10.115253
| 10.115253
| 8.624916
| 5.291236
| 5.291236
| 4.130748
| 4.130748
| 2.290565
| 2.290565
| 1.286653
| 1.286653
| -2.12
| 8,776.55306
| 14.939242
| 5.249619
| 3.668048
| 106.11708
| 5.316789
| 5.563451
| 0
| 5.90718
| 5.687386
| 6.176299
| 14.908855
| 0
| 13.171245
| 0
| 13.847474
| 12.132734
| 17.671659
| 4.923311
| 22.889093
| 17.281952
| 0
| 0
| 5.917906
| 20.023773
| 5.316789
| 33.876871
| 0
| 0
| 5.316789
| 24.546018
| 0
| 0
| 10.830491
| 10.970836
| 16.032224
| 19.410926
| 18.199101
| 0
| 0
| 0
| 72.24
| 34.175533
| 28.080101
| 0
| 5.687386
| 6.066367
| 12.132734
| 0
| 13.847474
| 0
| 5.316789
| 0
| 38.002686
| 0
| 20.779928
| 12.786826
| -2.564142
| -0.882865
| 2.338125
| -4.860147
| 3.149589
| 0
| 0.363636
| 19
| 1
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 8
| 3
| 0
| 0
| 0
| 1
| 3.2081
| 61.5661
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
|
3,396
| 14.798521
| 14.798521
| 0.056184
| -1.230712
| 0.89311
| 376.815
| 358.671
| 376.098998
| 136
| 0
| 0.24087
| -0.394518
| 0.394518
| 0.24087
| 1.230769
| 2.038462
| 2.807692
| 35.495692
| 9.909959
| 2.515053
| -2.365219
| 2.473837
| -2.456259
| 6.303857
| -0.122909
| 3.005335
| 2.024329
| 862.427919
| 18.31119
| 13.991052
| 14.746981
| 12.574553
| 8.429557
| 8.807521
| 6.324336
| 6.760771
| 4.921669
| 5.156766
| 3.863144
| 4.035247
| -1.99
| 1,172,032.477374
| 17.425138
| 6.627919
| 2.526671
| 155.0892
| 14.7433
| 5.817221
| 5.724986
| 5.90718
| 0
| 0
| 9.694447
| 4.390415
| 0
| 0
| 29.800041
| 24.265468
| 29.239049
| 25.445907
| 19.028343
| 23.195506
| 0
| 4.89991
| 0
| 5.724986
| 37.747943
| 64.431327
| 0
| 0
| 4.89991
| 10.077801
| 0
| 11.60094
| 48.76165
| 15.256386
| 5.817221
| 11.126903
| 42.464569
| 5.022633
| 0
| 0
| 53.01
| 11.542206
| 14.29148
| 0
| 25.603575
| 34.988561
| 0
| 10.966277
| 36.398202
| 4.89991
| 0
| 16.337803
| 20.932096
| 6.250084
| 16.187313
| 9.877749
| 0.290277
| -0.583593
| 11.528998
| 0
| 0.878187
| 0
| 0.315789
| 26
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 7
| 3
| 0
| 1
| 1
| 4
| 2.3513
| 95.5958
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COC2(N1CC(=O)N(C3=C2C=C(C=C3)Cl)CCO)C4=CC=CC=C4F
|
3,397
| 17.218649
| 17.218649
| 0.014059
| -2.301939
| 0.575586
| 500.579
| 469.331
| 500.18443
| 188
| 0
| 0.306058
| -0.449147
| 0.449147
| 0.306058
| 1.264706
| 1.941176
| 2.558824
| 32.166641
| 9.442457
| 2.777146
| -2.627127
| 2.7161
| -2.703657
| 8.132454
| -0.228192
| 2.989725
| 1.872869
| 983.597931
| 25.26722
| 19.776685
| 20.593181
| 15.828424
| 11.743628
| 12.729227
| 10.600325
| 11.478008
| 9.221015
| 9.895559
| 7.626305
| 8.415838
| -1.61
| 23,288,338.556123
| 25.481938
| 8.219134
| 3.009741
| 201.107393
| 9.84339
| 12.178298
| 17.053056
| 5.115277
| 0
| 5.969305
| 14.383612
| 13.171245
| 0
| 0
| 26.847232
| 61.591138
| 29.086615
| 6.103966
| 37.398247
| 28.629712
| 0
| 0
| 28.583699
| 76.923688
| 6.006623
| 23.801165
| 0
| 0
| 0
| 13.171245
| 0
| 11.761885
| 51.52643
| 19.120475
| 28.583699
| 53.378235
| 23.801165
| 0
| 0
| 0
| 80.67
| 75.003602
| 23.880554
| 8.78083
| 31.256391
| 11.761885
| 6.07602
| 19.075777
| 20.771212
| 0
| 0
| 4.736863
| 51.827734
| 0.395769
| 37.783504
| 10.706631
| -6.84049
| -3.29722
| -1.019485
| 0.159571
| 6.450652
| 0
| 0.72
| 34
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 1
| 9
| 4
| 3
| 0
| 3
| 4
| 4.43
| 120.8678
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF
|
3,398
| 14.303426
| 14.303426
| 0.016554
| -0.356234
| 0.827096
| 342.801
| 326.673
| 342.093519
| 122
| 0
| 0.248187
| -0.309855
| 0.309855
| 0.248187
| 1.166667
| 1.958333
| 2.708333
| 35.495692
| 9.993229
| 2.311845
| -2.228911
| 2.350351
| -2.338709
| 6.315627
| -0.116809
| 3.390634
| 1.869283
| 845.010474
| 16.681434
| 13.005834
| 13.761763
| 11.63103
| 8.029047
| 8.407011
| 6.253871
| 6.690307
| 4.444675
| 4.679772
| 3.027165
| 3.199268
| -2.2
| 684,202.861719
| 15.33486
| 6.021408
| 2.821774
| 144.31691
| 4.89991
| 12.361977
| 0
| 5.90718
| 0
| 0
| 9.786942
| 4.390415
| 0
| 0
| 23.733674
| 49.091385
| 22.694293
| 11.399071
| 9.184952
| 28.907191
| 0
| 0
| 10.910311
| 12.841643
| 17.989423
| 64.431327
| 0
| 0
| 4.89991
| 10.077801
| 0
| 11.60094
| 24.708378
| 4.794537
| 11.735127
| 23.968546
| 47.456974
| 5.022633
| 0
| 0
| 32.67
| 0
| 9.184952
| 0
| 18.269157
| 34.323884
| 18.52903
| 6.066367
| 35.231745
| 6.066367
| 4.992405
| 11.60094
| 14.303426
| 6.172484
| 18.780054
| 0.540287
| 2.341888
| 0.13386
| 11.841409
| 2.293117
| 0.704588
| 0
| 0.263158
| 24
| 0
| 3
| 1
| 1
| 2
| 2
| 0
| 2
| 2
| 0
| 5
| 3
| 1
| 0
| 1
| 4
| 4.0731
| 93.435
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
|
3,399
| 15.019239
| 15.019239
| 0.338077
| -1.003171
| 0.475496
| 346.38
| 330.252
| 346.128155
| 128
| 0
| 0.128988
| -0.318848
| 0.318848
| 0.128988
| 0.730769
| 1.384615
| 2.038462
| 19.14355
| 9.761984
| 2.396346
| -2.370049
| 2.411948
| -2.374491
| 5.506449
| 0.476891
| 3.209671
| 2.142548
| 996.02369
| 17.984917
| 13.88796
| 13.88796
| 12.725217
| 8.277101
| 8.277101
| 6.033129
| 6.033129
| 4.608908
| 4.608908
| 3.497494
| 3.497494
| -3.27
| 1,751,761.600541
| 16.212102
| 6.559711
| 2.507425
| 149.937479
| 4.5671
| 17.173367
| 0
| 0
| 0
| 0
| 0
| 13.764809
| 0
| 0
| 60.663671
| 29.326004
| 17.957139
| 6.32732
| 8.78083
| 0
| 0
| 9.551078
| 0
| 5.538925
| 0
| 125.908575
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 9.551078
| 5.538925
| 11.634442
| 16.690354
| 97.583779
| 0
| 0
| 0
| 17.82
| 5.538925
| 4.390415
| 4.390415
| 11.634442
| 5.563451
| 11.126903
| 18.199101
| 49.052843
| 34.898935
| 4.983979
| 0
| 30.482643
| 0
| 4.178286
| 0
| 1.065085
| -0.676616
| 22.429122
| 5.104814
| 0
| 0
| 0.045455
| 26
| 0
| 2
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 4
| 4
| 0
| 0
| 0
| 4
| 5.0015
| 96.749
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.