label
int64 | Standardized_SMILES
string | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | SPS
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 | NumAmideBonds
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumAtomStereoCenters
int64 | NumBridgeheadAtoms
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumHeterocycles
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | NumSpiroAtoms
int64 | NumUnspecifiedAtomStereoCenters
int64 | Phi
float64 | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1
|
COc1ccnc(C[S@@+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
| 12.643934
| 12.643934
| 0.009617
| -2.920765
| 0.630937
| 12.384615
| 383.376
| 368.256
| 383.075133
| 138
| 0
| 0.387033
| -0.608692
| 0.608692
| 0.387033
| 1.230769
| 2.038462
| 2.730769
| 32.227883
| 10.281877
| 2.222302
| -2.119963
| 2.311224
| -2.096109
| 7.900272
| -0.049712
| 3.039826
| 1.849019
| 906.332283
| 18.681434
| 13.862806
| 14.679303
| 12.51157
| 7.403088
| 8.72202
| 5.082429
| 6.448847
| 3.506467
| 4.666748
| 2.395283
| 3.409938
| -2.59
| 891,957.976323
| 18.208568
| 7.748789
| 3.805682
| 150.044484
| 18.763339
| 11.44344
| 17.251877
| 0
| 0
| 11.767942
| 9.967957
| 0
| 13.764809
| 0
| 0
| 12.132734
| 29.505432
| 25.252997
| 27.544169
| 22.209256
| 0
| 14.951936
| 0
| 17.520795
| 14.219595
| 36.15624
| 0
| 17.248535
| 14.210589
| 8.78083
| 17.248535
| 0
| 40.335786
| 16.928708
| 0
| 5.693928
| 35.618748
| 0
| 11.033401
| 0
| 92.32
| 17.78736
| 13.33358
| 0
| 16.658802
| 28.226353
| 0
| 38.61554
| 6.066367
| 0
| 19.688799
| 9.473726
| 52.067793
| -1.560212
| 11.269104
| 0.19525
| 1.379594
| 0.90761
| 5.888746
| 1.528254
| -2.920765
| 2.966848
| 0.25
| 26
| 1
| 7
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 0
| 6
| 1
| 10
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 5.426706
| 3
| 2.8843
| 90.1791
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@]1(C(=O)C(C)C)C2=O
| 14.999486
| 14.999486
| 0.138863
| -1.760643
| 0.211192
| 28.25641
| 536.797
| 484.381
| 536.38656
| 216
| 0
| 0.175962
| -0.510312
| 0.510312
| 0.175962
| 0.897436
| 1.435897
| 1.923077
| 16.26634
| 9.378343
| 2.749997
| -2.610253
| 2.675014
| -2.695737
| 6.27233
| -0.178037
| 2.81471
| 3.109809
| 1,141.024405
| 29.921921
| 26.378701
| 26.378701
| 17.983353
| 14.586434
| 14.586434
| 13.463504
| 13.463504
| 8.971666
| 8.971666
| 6.71899
| 6.71899
| -2.49
| 98,392,034.155397
| 32.720434
| 12.353226
| 5.85715
| 236.966406
| 5.106527
| 5.759165
| 22.764725
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 67.36771
| 105.247724
| 11.491011
| 5.41499
| 19.490139
| 17.349735
| 0
| 0
| 28.080784
| 114.686039
| 0
| 57.928768
| 0
| 0
| 0
| 0
| 0
| 0
| 22.456262
| 14.383612
| 28.080784
| 114.686039
| 57.928768
| 0
| 0
| 0
| 71.44
| 22.162877
| 19.490139
| 0
| 47.441554
| 25.683286
| 16.719314
| 5.573105
| 13.847474
| 74.465675
| 12.15204
| 0
| 0
| 0
| 43.932903
| 12.176728
| 0.610928
| -1.872965
| 0
| 10.929108
| 21.639964
| 0
| 0.628571
| 39
| 1
| 4
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 2
| 4
| 1
| 4
| 0
| 11
| 1
| 0
| 1
| 0
| 0
| 10.364177
| 2
| 8.9897
| 161.4028
| 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
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCOc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1
| 12.044214
| 12.044214
| 0.049001
| -0.221511
| 0.751972
| 10.84
| 339.435
| 314.235
| 339.183444
| 132
| 0
| 0.261807
| -0.489477
| 0.489477
| 0.261807
| 1.08
| 1.8
| 2.44
| 16.483513
| 9.870941
| 2.12876
| -2.186963
| 2.239403
| -2.198411
| 5.91568
| -0.117633
| 2.579348
| 1.870649
| 714.666175
| 18.286246
| 15.042218
| 15.042218
| 11.88036
| 8.252507
| 8.252507
| 6.73874
| 6.73874
| 3.575915
| 3.575915
| 2.215902
| 2.215902
| -2.75
| 312,338.44243
| 18.586686
| 8.378177
| 5.992449
| 149.021848
| 14.790515
| 18.105906
| 6.606882
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 51.625269
| 35.24391
| 11.753753
| 0
| 14.268263
| 11.594566
| 0
| 0
| 0
| 26.186202
| 18.530553
| 66.749344
| 0
| 11.499024
| 14.790515
| 5.687386
| 11.499024
| 0
| 19.120944
| 10.209528
| 0
| 26.334663
| 61.185892
| 0
| 0
| 0
| 47.56
| 0
| 4.794537
| 0
| 17.929052
| 23.793292
| 0
| 5.563451
| 18.208754
| 36.398202
| 32.666936
| 9.473726
| 10.990907
| 0
| 12.044214
| 2.794864
| 1.979711
| 1.128123
| 15.027178
| 1.670663
| 10.447672
| 0
| 0.285714
| 25
| 1
| 4
| 0
| 0
| 0
| 1
| 2
| 0
| 2
| 0
| 0
| 3
| 1
| 4
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 6.228902
| 2
| 4.5664
| 101.4007
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
|
1
|
CN1CCCN=C1/C=C/c1cccs1
| 4.470307
| 4.470307
| 0.96672
| 0.96672
| 0.725611
| 17.5
| 206.314
| 192.202
| 206.087769
| 74
| 0
| 0.122717
| -0.359919
| 0.359919
| 0.122717
| 1.5
| 2.428571
| 3.142857
| 32.133473
| 10.273154
| 2.062321
| -2.221533
| 2.109798
| -2.298716
| 7.10397
| 0.46997
| 2.69225
| 2.060729
| 338.179322
| 9.803119
| 8.310747
| 9.127244
| 6.860173
| 4.832735
| 5.712387
| 3.363781
| 4.343053
| 2.25639
| 3.093939
| 1.459459
| 2.077473
| -1.09
| 2,966.859508
| 9.464453
| 4.419469
| 2.231965
| 88.586083
| 4.89991
| 5.83562
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 11.336786
| 6.066367
| 30.019292
| 25.014332
| 0
| 0
| 23.248426
| 0
| 4.89991
| 4.992405
| 6.420822
| 20.137185
| 28.465964
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 30.872714
| 0
| 0
| 11.297969
| 28.581222
| 0
| 6.07602
| 0
| 15.6
| 0
| 0
| 0
| 0
| 0
| 18.925133
| 11.297969
| 11.336786
| 0
| 46.604824
| 0
| 0
| 1.752403
| 7.956255
| 2.089353
| 0
| 1.101528
| 4.181833
| 5.405908
| 2.085385
| 2.094003
| 0.363636
| 14
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 3
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2.987704
| 2
| 2.4953
| 62.902
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
1
|
O=C1CN2CCO[C@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1
| 12.257521
| 12.257521
| 0.075925
| -0.905023
| 0.857175
| 23.826087
| 349.217
| 335.105
| 348.043233
| 118
| 0
| 0.238183
| -0.350259
| 0.350259
| 0.238183
| 1.130435
| 1.956522
| 2.782609
| 35.496784
| 9.916041
| 2.498577
| -2.367388
| 2.472551
| -2.443621
| 6.314421
| -0.120464
| 2.887682
| 2.039393
| 795.912877
| 16.026733
| 12.182411
| 13.694269
| 11.109027
| 7.349888
| 8.105817
| 5.631963
| 6.475599
| 4.311663
| 4.876348
| 3.38888
| 3.824796
| -1.59
| 274,260.509924
| 14.968115
| 5.49438
| 2.253068
| 143.492841
| 10.053652
| 0
| 5.724986
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 41.400981
| 24.265468
| 33.404312
| 13.151638
| 9.5314
| 34.796446
| 0
| 4.89991
| 0
| 5.724986
| 25.013183
| 63.636739
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.20188
| 30.503484
| 15.256386
| 0
| 11.126903
| 42.464569
| 10.045267
| 0
| 0
| 41.57
| 5.724986
| 4.794537
| 0
| 12.451936
| 28.884291
| 11.126903
| 0
| 12.132734
| 35.231745
| 5.316789
| 27.938743
| 6.211821
| 12.696126
| 14.263185
| 4.11177
| 1.418452
| -0.075925
| 12.951381
| 0
| 1.395412
| 0
| 0.235294
| 23
| 1
| 4
| 0
| 2
| 2
| 1
| 2
| 0
| 2
| 1
| 0
| 3
| 1
| 6
| 2
| 1
| 0
| 1
| 1
| 0
| 0
| 3.575674
| 4
| 3.4788
| 89.8387
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
| 4.525591
| 4.525591
| 0.358056
| 0.358056
| 0.830054
| 12.631579
| 319.246
| 300.094
| 318.073161
| 100
| 0
| 0.047834
| -0.309365
| 0.309365
| 0.047834
| 1.105263
| 1.842105
| 2.421053
| 79.918731
| 9.916854
| 2.149004
| -2.191506
| 2.271833
| -2.166583
| 9.102994
| 0.38895
| 2.417397
| 2.258475
| 493.9172
| 13.664926
| 11.382758
| 12.968754
| 9.164704
| 6.477084
| 7.270082
| 4.950691
| 5.866367
| 3.182153
| 3.710819
| 2.14979
| 2.414123
| -1.19
| 22,742.870001
| 14.224
| 6.826183
| 4.1491
| 123.160237
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 34.129045
| 56.889842
| 22.281397
| 0
| 0
| 15.929944
| 0
| 9.883888
| 0
| 12.338728
| 20.6401
| 64.391512
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 30.523989
| 0
| 0
| 23.596107
| 53.134133
| 0
| 0
| 0
| 16.13
| 0
| 0
| 0
| 0
| 5.917906
| 23.132226
| 5.563451
| 0
| 12.263211
| 76.307379
| 0
| 1.114473
| 3.489176
| 6.742651
| 0
| 2.467984
| 0.358056
| 14.694797
| 2.94692
| 1.052882
| 4.216396
| 0.3125
| 19
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 2
| 0
| 3
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 5.110296
| 2
| 3.9277
| 83.393
| 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
| 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
|
1
|
O=C(Nc1ccc2c(=O)cc(-c3nnn[nH]3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1
| 12.740244
| 12.740244
| 0.205214
| -0.290095
| 0.294351
| 10.888889
| 481.512
| 458.328
| 481.175004
| 180
| 0
| 0.255164
| -0.493601
| 0.493601
| 0.255164
| 0.972222
| 1.805556
| 2.583333
| 16.476809
| 10.094876
| 2.11992
| -2.087616
| 2.222174
| -2.117849
| 6.046028
| 0.102205
| 3.444649
| 1.176724
| 1,514.164866
| 24.744065
| 19.308615
| 19.308615
| 17.653
| 11.557498
| 11.557498
| 8.205361
| 8.205361
| 5.653628
| 5.653628
| 3.784756
| 3.784756
| -4.79
| 278,254,354.618155
| 22.975405
| 10.644055
| 5.4665
| 205.673794
| 14.470802
| 11.332532
| 11.189038
| 5.824404
| 5.90718
| 0
| 9.589074
| 5.098682
| 0
| 5.098682
| 30.331835
| 71.650889
| 23.383572
| 11.993106
| 13.948551
| 22.56381
| 0
| 20.624134
| 0
| 19.262465
| 11.923671
| 100.213002
| 0
| 17.334164
| 15.482442
| 5.687386
| 5.749512
| 0
| 33.138196
| 6.420822
| 0
| 28.763083
| 88.07446
| 0
| 22.553896
| 0
| 123
| 0
| 9.589074
| 0
| 22.920622
| 34.576476
| 19.262465
| 11.629819
| 42.464569
| 6.066367
| 50.206391
| 9.154014
| 11.576918
| 0
| 25.156676
| 16.518947
| 2.365348
| 0.868932
| 23.537083
| 3.024918
| 0.617844
| 0
| 0.148148
| 36
| 2
| 9
| 0
| 0
| 0
| 1
| 3
| 2
| 5
| 0
| 0
| 7
| 2
| 9
| 2
| 9
| 0
| 0
| 0
| 0
| 0
| 6.793096
| 5
| 4.6271
| 134.9259
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
|
0
|
C=CCO[C@H](C)C(=O)N1CCCC12CN(C(=O)c1ccc(C)cc1O)C2
| 12.720852
| 12.720852
| 0.001622
| -0.519565
| 0.818694
| 19.307692
| 358.438
| 332.23
| 358.189257
| 140
| 0
| 0.257275
| -0.507111
| 0.507111
| 0.257275
| 1.423077
| 2.153846
| 2.807692
| 16.49092
| 9.855511
| 2.537656
| -2.526263
| 2.390736
| -2.702343
| 5.974738
| -0.151038
| 3.016898
| 1.669054
| 724.521408
| 18.896977
| 15.402884
| 15.402884
| 12.375846
| 9.006952
| 9.006952
| 7.263826
| 7.263826
| 5.315521
| 5.315521
| 3.914964
| 3.914964
| -2.34
| 625,125.391652
| 18.451057
| 7.113005
| 3.210833
| 153.589818
| 19.64321
| 11.853478
| 0
| 0
| 11.814359
| 0
| 9.589074
| 0
| 0
| 6.578936
| 12.142387
| 44.385303
| 19.634269
| 17.709259
| 19.432465
| 11.814359
| 0
| 9.799819
| 0
| 38.332009
| 26.241151
| 41.98096
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 64.604749
| 9.5314
| 6.923737
| 35.686821
| 30.854057
| 0
| 0
| 0
| 70.08
| 6.103966
| 14.695602
| 0
| 23.102797
| 31.804603
| 18.405095
| 0
| 30.032401
| 17.890014
| 6.578936
| 4.736863
| 5.474931
| 0
| 28.972628
| 10.045897
| 0.919436
| -0.222441
| 5.055657
| 2.920551
| 9.250009
| 0
| 0.5
| 26
| 1
| 6
| 0
| 2
| 2
| 2
| 1
| 0
| 1
| 1
| 0
| 4
| 1
| 6
| 2
| 5
| 0
| 2
| 2
| 1
| 0
| 5.047787
| 3
| 2.10872
| 98.0363
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2
| 11.780296
| 11.780296
| 0.10858
| 0.10858
| 0.774978
| 14.391304
| 326.465
| 304.289
| 326.145284
| 120
| 0
| 0.159377
| -0.338046
| 0.338046
| 0.159377
| 1.130435
| 1.826087
| 2.521739
| 32.166581
| 10.090578
| 2.251204
| -2.358744
| 2.478739
| -2.369336
| 7.993773
| 0.101292
| 2.53392
| 2.085234
| 741.899514
| 16.560113
| 14.036833
| 14.853329
| 10.969234
| 7.829423
| 8.645919
| 6.231715
| 7.315492
| 4.360571
| 5.490839
| 2.672516
| 3.748623
| -1.78
| 168,069.830814
| 16.091008
| 6.378637
| 3.142086
| 141.84156
| 9.799819
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 29.960986
| 52.208287
| 27.941016
| 11.374773
| 4.794537
| 28.919902
| 0
| 4.89991
| 0
| 29.680282
| 25.54001
| 48.028021
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.761885
| 37.365096
| 0
| 0
| 24.205463
| 52.255536
| 0
| 0
| 0
| 23.55
| 0
| 4.794537
| 0
| 5.783245
| 6.041841
| 17.795594
| 15.478353
| 18.685622
| 12.132734
| 61.150736
| 0
| 0
| 1.775581
| 18.820218
| 0
| 3.125685
| 0.10858
| 14.905491
| 0
| 4.732361
| 4.198752
| 0.315789
| 23
| 0
| 3
| 0
| 1
| 1
| 0
| 2
| 0
| 2
| 1
| 0
| 4
| 0
| 4
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 4.462552
| 3
| 4.442
| 97.1665
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNO[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1
| 11.195812
| 11.195812
| 0.150168
| -1.787819
| 0.118852
| 23.35
| 551.592
| 518.328
| 551.215532
| 212
| 0
| 0.335292
| -0.507966
| 0.507966
| 0.335292
| 0.85
| 1.475
| 2.075
| 16.785207
| 9.879901
| 2.472609
| -2.375596
| 2.351902
| -2.606996
| 5.982037
| -0.308495
| 2.966197
| 1.399431
| 1,278.796249
| 28.647689
| 21.882686
| 21.882686
| 19.294933
| 12.919605
| 12.919605
| 9.240123
| 9.240123
| 6.561876
| 6.561876
| 4.526606
| 4.526606
| -3.77
| 810,573,480.938216
| 29.218439
| 13.532448
| 6.859756
| 231.20669
| 35.006363
| 36.417805
| 6.103966
| 6.290027
| 0
| 5.969305
| 4.837589
| 4.794537
| 5.480097
| 0
| 61.521041
| 58.522853
| 0
| 6.544756
| 44.638489
| 17.115514
| 0
| 5.480097
| 0
| 44.050451
| 13.151638
| 95.553126
| 0
| 11.499024
| 10.21696
| 0
| 11.499024
| 0
| 75.359473
| 14.368989
| 0
| 30.034913
| 78.862772
| 0
| 11.146209
| 0
| 157.94
| 36.675198
| 25.220647
| 0
| 18.90115
| 5.749512
| 34.257385
| 0
| 12.132734
| 54.597304
| 24.536568
| 19.417842
| 10.812348
| 0
| 16.356258
| 48.517383
| 7.809139
| -0.688796
| 24.886707
| -7.618899
| 2.425861
| 0
| 0.3
| 40
| 6
| 10
| 0
| 1
| 1
| 0
| 3
| 0
| 3
| 5
| 0
| 9
| 6
| 10
| 1
| 11
| 0
| 1
| 1
| 0
| 0
| 9.884925
| 4
| 2.5535
| 146.0977
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
| 17.247858
| 17.247858
| 0.014788
| -2.300358
| 0.54731
| 43.083333
| 508.558
| 474.286
| 508.22726
| 198
| 0
| 0.306288
| -0.457691
| 0.457691
| 0.306288
| 1.222222
| 1.916667
| 2.555556
| 19.148856
| 9.440385
| 2.76089
| -2.627032
| 2.702375
| -2.703756
| 6.011617
| -0.228962
| 3.078443
| 1.796315
| 1,052.722382
| 26.681434
| 21.143832
| 21.143832
| 16.763546
| 12.613324
| 12.613324
| 11.15259
| 11.15259
| 9.347801
| 9.347801
| 7.607567
| 7.607567
| -2.42
| 58,572,261.213285
| 26.637622
| 8.853537
| 3.52116
| 208.823699
| 14.580253
| 6.171675
| 23.659938
| 5.783245
| 0
| 11.938611
| 19.178149
| 8.78083
| 0
| 0
| 19.923495
| 62.670896
| 30.092446
| 6.103966
| 42.539232
| 23.5051
| 0
| 0
| 22.665793
| 89.765331
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 58.763962
| 28.651875
| 22.665793
| 66.219879
| 23.801165
| 0
| 0
| 0
| 106.97
| 76.323228
| 24.284676
| 8.78083
| 37.677213
| 6.420822
| 12.999757
| 19.075777
| 13.847474
| 0
| 0
| 9.473726
| 43.606544
| 0
| 49.623427
| 11.421189
| -6.801876
| -3.961878
| 0
| 0.783296
| 5.495964
| 0
| 0.703704
| 36
| 1
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 8
| 0
| 7
| 1
| 9
| 0
| 6
| 3
| 0
| 3
| 0
| 0
| 6.551032
| 4
| 3.5195
| 124.0048
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 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
| 2
| 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
|
0
|
C=CCCN1CC[C@H](NC(=O)c2cc(CN(C)C)on2)C[C@@H]1C
| 12.298158
| 12.298158
| 0.143058
| -0.143058
| 0.777555
| 22.26087
| 320.437
| 292.213
| 320.221226
| 128
| 0
| 0.273193
| -0.359212
| 0.359212
| 0.273193
| 1.608696
| 2.391304
| 3.043478
| 16.461256
| 9.975786
| 2.264296
| -2.372467
| 2.179091
| -2.485939
| 5.919101
| 0.086894
| 2.939906
| 1.838019
| 526.417973
| 16.819626
| 14.417286
| 14.417286
| 10.990402
| 8.253909
| 8.253909
| 6.573351
| 6.573351
| 4.233063
| 4.233063
| 3.006641
| 3.006641
| -1.66
| 153,795.317927
| 17.690087
| 8.264807
| 5.180596
| 138.041544
| 19.639703
| 0
| 11.454175
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 6.578936
| 11.232683
| 40.281546
| 31.239562
| 6.544756
| 9.317632
| 5.90718
| 0
| 20.273271
| 0
| 44.81464
| 27.184857
| 30.175498
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 60.132201
| 6.544756
| 0
| 42.434915
| 23.244418
| 0
| 0
| 0
| 61.61
| 0
| 4.794537
| 0
| 11.949021
| 24.040773
| 32.351978
| 0
| 6.066367
| 25.071274
| 28.876034
| 4.523095
| 5.198122
| 0
| 16.727201
| 6.960952
| 0.364435
| 0.558574
| 2.388816
| 4.895186
| 8.676956
| 3.896423
| 0.647059
| 23
| 1
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 5
| 1
| 6
| 2
| 7
| 0
| 1
| 1
| 0
| 0
| 6.356746
| 2
| 1.895
| 90.2312
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#CCCN1CC(C)(C)CC[C@H]1CNC(=O)[C@H](OC)C1CC1
| 12.259491
| 12.259491
| 0.047901
| -0.264639
| 0.73197
| 26.181818
| 306.45
| 276.21
| 306.230728
| 124
| 0
| 0.24896
| -0.371337
| 0.371337
| 0.24896
| 1.454545
| 2.181818
| 2.772727
| 16.48171
| 9.808239
| 2.371887
| -2.434365
| 2.343125
| -2.523826
| 5.810349
| -0.13217
| 3.286072
| 1.85749
| 423.293318
| 16.164926
| 14.229966
| 14.229966
| 10.464657
| 8.446619
| 8.446619
| 7.520197
| 7.520197
| 4.919637
| 4.919637
| 3.430352
| 3.430352
| -1.05
| 125,179.611849
| 17.306163
| 7.47894
| 4.724331
| 134.515593
| 10.053652
| 6.103966
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 12.343784
| 13.847474
| 37.016183
| 39.206729
| 0
| 9.5314
| 5.90718
| 0
| 10.216698
| 11.332897
| 58.09739
| 26.744067
| 0
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 49.696963
| 9.5314
| 23.676681
| 45.951583
| 0
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 12.011146
| 23.919494
| 38.772799
| 6.420822
| 7.109798
| 0
| 29.984607
| 11.160213
| 5.348562
| 0
| 14.706489
| 3.10123
| 0.331533
| 3.201139
| 0.390772
| 10.437363
| 7.269701
| 1.629878
| 0.833333
| 22
| 1
| 4
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 1
| 4
| 1
| 7
| 1
| 1
| 2
| 0
| 0
| 5.883261
| 2
| 2.0415
| 88.3567
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
| 4.536306
| 4.536306
| 1.013675
| 1.013675
| 0.842458
| 16.333333
| 278.399
| 256.223
| 278.178299
| 108
| 0
| 0.070474
| -0.299652
| 0.299652
| 0.070474
| 1.095238
| 1.857143
| 2.52381
| 15.127571
| 10.002129
| 2.113297
| -2.137302
| 2.222303
| -2.187322
| 5.775559
| 0.377376
| 3.036401
| 1.900005
| 593.223297
| 14.493353
| 12.626114
| 12.626114
| 10.3265
| 7.737455
| 7.737455
| 5.706518
| 5.706518
| 4.05571
| 4.05571
| 2.811088
| 2.811088
| -1.93
| 126,994.44028
| 14.026132
| 6.682522
| 3.586721
| 126.692082
| 0
| 0
| 0
| 0
| 0
| 0
| 9.883888
| 0
| 0
| 0
| 41.971307
| 50.551079
| 18.314705
| 5.693928
| 0
| 5.573105
| 0
| 9.883888
| 0
| 19.76538
| 19.634269
| 71.558264
| 0
| 0
| 0
| 0
| 0
| 0
| 29.518157
| 0
| 6.923737
| 29.662474
| 54.737433
| 0
| 5.573105
| 0
| 16.13
| 0
| 0
| 0
| 0
| 0
| 12.238684
| 42.631164
| 0
| 12.263211
| 59.281848
| 0
| 0
| 0
| 7.047347
| 0
| 4.833528
| 0
| 14.843465
| 6.861232
| 5.581094
| 0
| 0.315789
| 21
| 0
| 2
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 0
| 2
| 0
| 2
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 4.46333
| 3
| 3.91752
| 88.169
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCC[C@@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1
| 6.609861
| 6.609861
| 0.065133
| -0.065133
| 0.558611
| 25.75
| 339.612
| 294.252
| 339.361348
| 144
| 0
| 0.050746
| -0.323172
| 0.323172
| 0.050746
| 0.833333
| 1.25
| 1.583333
| 15.354939
| 9.936259
| 2.325688
| -2.459344
| 2.219803
| -2.630555
| 4.911189
| 0.018172
| 2.533121
| 2.579794
| 288.205718
| 18.001789
| 17.318866
| 17.318866
| 11.434513
| 10.671065
| 10.671065
| 8.651473
| 8.651473
| 5.68897
| 5.68897
| 4.263969
| 4.263969
| -0.12
| 139,395.090139
| 21.921876
| 11.486721
| 8.310392
| 151.89182
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 66.219879
| 31.601193
| 31.717951
| 6.668691
| 0
| 0
| 0
| 9.799819
| 17.56948
| 91.524184
| 32.847717
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 48.186462
| 0
| 11.835812
| 85.985259
| 0
| 0
| 0
| 0
| 32.5
| 0
| 0
| 0
| 5.538925
| 0
| 31.594016
| 64.456086
| 0
| 0
| 44.418505
| 5.733667
| 0
| 0
| 5.277515
| 0
| 6.544727
| 1.671784
| 0
| 10.699324
| 17.223316
| 0
| 1
| 24
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 3
| 1
| 12
| 0
| 1
| 1
| 0
| 1
| 10.492103
| 1
| 4.7117
| 107.2174
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C[C@@H]1C[C@H]1C(=O)Cn1cc(C(=O)O)cc(C#N)c1=O
| 11.830128
| 11.830128
| 0.050074
| -1.238436
| 0.855868
| 20.631579
| 260.249
| 248.153
| 260.079707
| 98
| 0
| 0.336731
| -0.477599
| 0.477599
| 0.336731
| 1.578947
| 2.210526
| 2.684211
| 16.365698
| 10.155132
| 2.382803
| -2.062404
| 2.380677
| -2.274672
| 5.87736
| -0.120668
| 3.083846
| 2.361218
| 653.587555
| 14.154336
| 10.29
| 10.29
| 8.934759
| 5.843054
| 5.843054
| 4.778256
| 4.778256
| 3.302653
| 3.302653
| 2.006146
| 2.006146
| -2.42
| 25,978.315569
| 13.02212
| 4.687837
| 2.548036
| 108.446108
| 9.673627
| 11.632673
| 5.783245
| 0
| 5.559267
| 5.969305
| 9.589074
| 4.794537
| 5.261892
| 0
| 6.923737
| 18.405095
| 12.11475
| 12.108208
| 14.695602
| 11.75255
| 5.261892
| 4.5671
| 11.835812
| 19.889315
| 0
| 33.743918
| 0
| 6.069221
| 5.559267
| 0
| 0
| 0
| 21.426177
| 11.339294
| 23.166925
| 29.265999
| 17.057748
| 0
| 0
| 0
| 100.16
| 11.528572
| 14.383612
| 0
| 29.37281
| 5.917906
| 23.251132
| 0
| 6.069221
| 6.923737
| 0
| 10.368419
| 1.009306
| 0
| 34.565169
| 17.713734
| -1.070839
| -1.064136
| 2.669062
| 1.910482
| 1.767222
| 0
| 0.384615
| 19
| 1
| 6
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 0
| 5
| 1
| 6
| 1
| 4
| 1
| 0
| 1
| 0
| 0
| 3.212925
| 2
| 0.64328
| 64.6543
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@@H](C#N)C(=O)N1CCC(N(C)C(=O)[C@H]2CCCC(F)(F)C2)CC1
| 13.528595
| 13.528595
| 0.032879
| -2.733499
| 0.791787
| 25.625
| 341.402
| 316.202
| 341.191483
| 134
| 0
| 0.248469
| -0.342399
| 0.342399
| 0.248469
| 1.291667
| 1.916667
| 2.458333
| 19.285182
| 9.848477
| 2.408356
| -2.39046
| 2.37348
| -2.497862
| 5.809626
| -0.144711
| 2.579441
| 1.881776
| 524.418921
| 17.905413
| 14.302971
| 14.302971
| 11.248019
| 8.578377
| 8.578377
| 7.005617
| 7.005617
| 5.224982
| 5.224982
| 3.653047
| 3.653047
| -1.71
| 175,959.15529
| 18.626121
| 7.454264
| 4.221542
| 141.133025
| 9.799819
| 5.917906
| 0
| 17.736889
| 0
| 0
| 9.589074
| 8.78083
| 5.261892
| 0
| 0
| 32.607024
| 44.938575
| 6.069221
| 18.369904
| 11.814359
| 5.261892
| 9.799819
| 11.835812
| 57.413037
| 20.137185
| 0
| 0
| 6.069221
| 0
| 8.78083
| 0
| 0
| 53.715734
| 9.589074
| 23.166925
| 45.448667
| 0
| 0
| 0
| 0
| 64.41
| 17.758341
| 18.369904
| 0
| 30.697844
| 38.772799
| 0
| 0
| 23.771229
| 6.069221
| 0
| 5.261892
| 27.05719
| 0
| 27.77105
| 8.823746
| 0
| -4.382757
| 1.905223
| 1.668415
| 2.564739
| 1.675728
| 0.823529
| 24
| 0
| 5
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 7
| 1
| 3
| 1
| 1
| 2
| 0
| 0
| 5.785168
| 2
| 2.42098
| 84.054
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 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
|
CCc1ccc(N2CCN(CCCC3(C#N)CCOCC3)CC2)cc1Cl
| 9.56239
| 9.56239
| 0.141027
| -0.141027
| 0.749148
| 20.730769
| 375.944
| 345.704
| 375.20774
| 142
| 0
| 0.069107
| -0.381334
| 0.381334
| 0.069107
| 1.192308
| 1.923077
| 2.538462
| 35.495692
| 9.776299
| 2.318671
| -2.368459
| 2.342948
| -2.464147
| 6.312025
| 0.034854
| 2.690189
| 1.437521
| 628.633627
| 18.407567
| 15.845186
| 16.601115
| 12.654927
| 9.904039
| 10.282004
| 7.566014
| 7.973214
| 5.971738
| 6.323586
| 4.070224
| 4.378638
| -1.28
| 959,515.151801
| 19.480717
| 9.080839
| 4.706815
| 162.222931
| 9.636773
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 5.261892
| 0
| 24.591044
| 56.34505
| 50.102809
| 11.484212
| 4.736863
| 17.288326
| 5.261892
| 4.89991
| 5.41499
| 39.027845
| 50.837456
| 28.785186
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 11.60094
| 50.837456
| 11.157685
| 16.746103
| 38.170475
| 18.199101
| 5.022633
| 0
| 0
| 39.5
| 0
| 5.261892
| 0
| 5.41499
| 0
| 83.064287
| 11.250838
| 0
| 0
| 40.991879
| 16.337803
| 5.423138
| 6.374221
| 4.958318
| 10.442661
| 2.309044
| 0
| 9.036708
| 4.867596
| 8.949425
| 0
| 0.666667
| 26
| 0
| 4
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 0
| 0
| 4
| 0
| 5
| 2
| 6
| 0
| 2
| 2
| 0
| 0
| 6.803895
| 3
| 4.12498
| 106.816
| 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
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
FC(F)(F)CNC(=S)NN=Cc1c(Cl)nc2ccccn12
| 11.971494
| 11.971494
| 0.223073
| -4.346811
| 0.513454
| 12
| 335.742
| 326.67
| 335.021929
| 112
| 0
| 0.40525
| -0.352233
| 0.40525
| 0.352233
| 1.47619
| 2.238095
| 2.952381
| 35.495697
| 10.43704
| 2.264022
| -2.086772
| 2.149938
| -2.381634
| 7.797752
| -0.121503
| 2.720767
| 2.003547
| 682.038804
| 15.457819
| 10.355605
| 11.928031
| 9.865992
| 5.628942
| 6.415155
| 3.88455
| 4.650812
| 2.324294
| 2.838058
| 1.473672
| 1.824985
| -1.87
| 46,878.812673
| 15.517546
| 6.269481
| 4.297577
| 127.352816
| 5.316789
| 17.885862
| 10.265547
| 0
| 0
| 6.176299
| 9.826486
| 4.983979
| 18.272653
| 0
| 17.667307
| 24.350608
| 6.196844
| 6.214601
| 13.171245
| 40.793028
| 0
| 20.127253
| 5.101408
| 6.176299
| 6.544756
| 35.242983
| 0
| 0
| 10.74258
| 13.171245
| 0
| 23.818813
| 33.432766
| 0
| 0
| 5.693928
| 29.497352
| 5.15311
| 5.647177
| 0
| 53.72
| 12.721055
| 13.171245
| 0
| 10.265547
| 11.341105
| 0
| 6.214601
| 28.796639
| 5.316789
| 27.729051
| 11.60094
| 37.594743
| 10.609954
| 4.091627
| 5.695659
| 3.386672
| 0
| 5.338775
| -1.29156
| -1.231426
| 0
| 0.181818
| 21
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 4
| 2
| 10
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 4.632712
| 2
| 2.348
| 77.5874
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCO[C@H](CCn1c(-c2ccc3c(c2)OCCO3)nnc1N(C)[C@H](C)CC#N)C(C)C
| 9.132028
| 9.132028
| 0.022087
| 0.022087
| 0.5682
| 14.870968
| 427.549
| 394.285
| 427.25834
| 168
| 0
| 0.227031
| -0.486147
| 0.486147
| 0.227031
| 1.193548
| 1.935484
| 2.612903
| 16.562762
| 10.038947
| 2.232636
| -2.262469
| 2.348315
| -2.314436
| 5.628518
| 0.022076
| 3.190245
| 1.956525
| 905.102284
| 22.380104
| 19.167555
| 19.167555
| 14.955927
| 11.003832
| 11.003832
| 8.182333
| 8.182333
| 5.656494
| 5.656494
| 3.703329
| 3.703329
| -2.79
| 10,280,288.934426
| 22.885411
| 10.491362
| 5.283605
| 184.276728
| 19.110499
| 13.213764
| 17.323428
| 5.948339
| 0
| 0
| 4.5671
| 0
| 5.261892
| 10.197364
| 13.847474
| 44.385303
| 31.804603
| 18.594009
| 14.210589
| 5.948339
| 5.261892
| 14.764463
| 5.917906
| 59.227156
| 31.768228
| 18.199101
| 0
| 28.956101
| 14.373636
| 5.948339
| 11.499024
| 0
| 53.778588
| 11.281619
| 17.249019
| 40.536592
| 18.199101
| 0
| 11.387856
| 0
| 85.43
| 0
| 0
| 0
| 12.145807
| 38.70413
| 35.256041
| 0
| 0
| 43.994157
| 34.681159
| 19.47248
| 19.497368
| 0
| 2.016663
| 18.144147
| 0.918373
| 3.388138
| 8.126408
| 1.403151
| 10.882159
| 1.956926
| 0.608696
| 31
| 0
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 2
| 0
| 8
| 0
| 8
| 2
| 10
| 0
| 0
| 0
| 0
| 0
| 7.745133
| 3
| 3.90588
| 119.412
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1cc(C(=O)N2CC[C@](O)(CNC(=O)[C@H](C)C#N)C2)nn1C
| 12.401542
| 12.401542
| 0.016745
| -1.176269
| 0.782865
| 21.782609
| 319.365
| 298.197
| 319.16444
| 124
| 0
| 0.27396
| -0.386121
| 0.386121
| 0.27396
| 1.608696
| 2.304348
| 2.869565
| 16.289061
| 10.031804
| 2.390019
| -2.233667
| 2.221047
| -2.462715
| 5.923139
| -0.123637
| 3.073161
| 1.954209
| 643.059893
| 17.198306
| 13.535692
| 13.535692
| 10.753838
| 7.452216
| 7.452216
| 6.064207
| 6.064207
| 4.130978
| 4.130978
| 2.464586
| 2.464586
| -2.4
| 133,166.216251
| 16.961797
| 6.380383
| 3.683234
| 134.231664
| 15.323226
| 11.518957
| 5.693928
| 5.90718
| 5.90718
| 0
| 14.270877
| 0
| 10.360573
| 0
| 0
| 26.334663
| 25.831113
| 12.613978
| 14.695602
| 11.814359
| 5.261892
| 19.997183
| 12.965578
| 25.869347
| 19.634269
| 17.454223
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 56.836601
| 11.842209
| 24.172756
| 29.526952
| 6.066367
| 0
| 0
| 0
| 111.25
| 17.426137
| 14.695602
| 0
| 18.996693
| 18.659506
| 5.693928
| 11.823647
| 17.795842
| 12.992959
| 10.41547
| 5.261892
| 1.624011
| 0
| 25.54306
| 25.903128
| 0.04313
| -1.429047
| 3.544356
| 0.366836
| 3.892298
| 1.762229
| 0.6
| 23
| 2
| 8
| 0
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 6
| 2
| 8
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 4.705338
| 2
| -0.4186
| 81.202
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
C[C@@H](NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C#N)c1
| 11.958297
| 11.958297
| 0.0491
| -0.639078
| 0.748342
| 12.740741
| 366.377
| 348.233
| 366.132805
| 138
| 0
| 0.325418
| -0.453593
| 0.453593
| 0.325418
| 1.185185
| 2
| 2.814815
| 16.696754
| 10.059238
| 2.150852
| -2.14064
| 2.335953
| -2.401748
| 6.014368
| -0.11874
| 3.134502
| 1.469166
| 906.822931
| 19.225404
| 14.613222
| 14.613222
| 13.046045
| 8.288662
| 8.288662
| 5.910196
| 5.910196
| 3.967921
| 3.967921
| 2.548658
| 2.548658
| -3.57
| 1,641,733.027683
| 18.227962
| 8.205996
| 4.742566
| 155.629562
| 20.107303
| 0
| 11.499024
| 12.700122
| 0
| 6.031115
| 10.111326
| 4.794537
| 5.261892
| 0
| 12.132734
| 36.752657
| 17.795594
| 18.177429
| 19.0628
| 17.625681
| 5.261892
| 10.633577
| 0
| 12.965578
| 18.654487
| 53.591472
| 0
| 17.568245
| 25.424092
| 10.481923
| 11.499024
| 0
| 25.275993
| 4.794537
| 11.331113
| 24.092481
| 42.464569
| 0
| 0
| 0
| 112.48
| 11.938294
| 9.589074
| 0
| 19.37954
| 22.749861
| 5.563451
| 0
| 36.398202
| 12.990104
| 22.019587
| 14.735617
| 10.4318
| 0
| 23.900583
| 16.771511
| 1.916261
| 0.667998
| 13.346015
| 0
| 1.965831
| 0
| 0.210526
| 27
| 3
| 8
| 0
| 1
| 1
| 3
| 2
| 0
| 2
| 1
| 0
| 6
| 3
| 8
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 5.539948
| 3
| 2.28588
| 97.3011
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
1
|
Oc1cccc(O)c1
| 8.653056
| 8.653056
| 0.087963
| 0.087963
| 0.524584
| 9
| 110.112
| 104.064
| 110.036779
| 42
| 0
| 0.118764
| -0.507823
| 0.507823
| 0.118764
| 1
| 1.5
| 1.75
| 16.266188
| 10.316553
| 1.850588
| -1.886818
| 2.142749
| -1.613766
| 5.2968
| 0.450386
| 1.642371
| 3.07766
| 166.388339
| 5.983128
| 4.203828
| 4.203828
| 3.787694
| 2.268581
| 2.268581
| 1.519852
| 1.519852
| 0.829737
| 0.829737
| 0.493031
| 0.493031
| -1.18
| 64.052487
| 4.966628
| 1.738121
| 0.904142
| 47.019871
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 12.132734
| 6.066367
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 40.46
| 0
| 0
| 0
| 11.499024
| 0
| 0
| 18.199101
| 6.066367
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 17.306111
| 0
| 0.175926
| 5.851296
| 0
| 0
| 0
| 0
| 8
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1.079075
| 1
| 1.0978
| 29.7716
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1ccc(C#N)c(NC[C@H](O)CNC(=O)[C@H]2CC23CC3)n1
| 11.886699
| 11.886699
| 0.058282
| -0.716011
| 0.726399
| 21.772727
| 300.362
| 280.202
| 300.158626
| 116
| 0
| 0.223284
| -0.389448
| 0.389448
| 0.223284
| 1.545455
| 2.318182
| 2.954545
| 16.268603
| 10.210213
| 2.651877
| -2.139542
| 2.700367
| -2.366024
| 5.828955
| -0.122677
| 3.426759
| 1.440199
| 633.523244
| 15.742276
| 12.594824
| 12.594824
| 10.537642
| 7.613689
| 7.613689
| 6.359562
| 6.359562
| 4.570421
| 4.570421
| 2.841482
| 2.841482
| -2.13
| 208,182.482472
| 14.792586
| 5.577269
| 3.044707
| 129.101812
| 15.740105
| 11.887084
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 0
| 43.733927
| 24.701347
| 11.667418
| 9.901065
| 11.725043
| 5.261892
| 10.300767
| 11.332897
| 32.290168
| 18.406301
| 23.390114
| 0
| 6.069221
| 10.633577
| 5.817863
| 0
| 0
| 35.191165
| 4.794537
| 29.587747
| 30.519844
| 12.132734
| 0
| 0
| 0
| 98.04
| 6.103966
| 9.901065
| 0
| 24.914599
| 16.796305
| 12.11475
| 12.841643
| 12.132734
| 6.923737
| 21.686777
| 5.261892
| 0
| 0
| 16.131316
| 24.745431
| 1.572917
| 0.686331
| 5.522561
| 2.633434
| 2.291345
| 0
| 0.5625
| 22
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 0
| 5
| 3
| 6
| 1
| 6
| 2
| 0
| 2
| 1
| 0
| 3.750101
| 3
| 0.9508
| 80.9692
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCNc1nc(C)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)s1
| 12.793103
| 12.793103
| 0.085348
| 0.085348
| 0.877282
| 14.884615
| 369.494
| 346.31
| 369.162331
| 136
| 0
| 0.265514
| -0.361773
| 0.361773
| 0.265514
| 1.269231
| 1.961538
| 2.576923
| 32.133578
| 10.122909
| 2.24976
| -2.341866
| 2.241955
| -2.477787
| 7.171616
| 0.063205
| 3.028468
| 1.55595
| 800.32724
| 18.518297
| 15.157393
| 15.973889
| 12.600887
| 8.823519
| 9.640016
| 6.340958
| 7.340029
| 4.467559
| 5.570689
| 3.017259
| 4.019448
| -2.43
| 1,028,322.323753
| 18.363745
| 8.299733
| 4.208296
| 157.61573
| 10.216698
| 4.877147
| 5.131558
| 0
| 5.90718
| 0
| 9.694447
| 4.983979
| 5.261892
| 0
| 23.46952
| 31.54366
| 39.268538
| 17.326601
| 4.794537
| 22.375524
| 5.261892
| 14.783798
| 0
| 20.392231
| 38.040571
| 45.963446
| 0
| 6.069221
| 5.316789
| 5.131558
| 0
| 11.336786
| 53.41476
| 6.544756
| 18.25485
| 33.416253
| 24.265468
| 0
| 0
| 0
| 72.26
| 0
| 4.794537
| 0
| 5.90718
| 5.563451
| 54.971172
| 16.900237
| 0
| 43.012852
| 21.269898
| 5.261892
| 0
| 1.439332
| 22.222513
| 12.860644
| 2.675321
| 0.085348
| 9.839029
| 0
| 8.711146
| 0
| 0.421053
| 26
| 1
| 6
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 6
| 1
| 7
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 5.862084
| 3
| 2.713
| 103.3522
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
0
|
C#Cc1ccc(C(=O)NC[C@@H]2CCCCCN2C(=O)C(C)(F)F)cc1
| 13.446856
| 13.446856
| 0.150341
| -3.405106
| 0.850909
| 18.16
| 348.393
| 326.217
| 348.164934
| 134
| 0
| 0.321618
| -0.34997
| 0.34997
| 0.321618
| 1.28
| 1.96
| 2.56
| 19.285252
| 10.08701
| 2.393364
| -2.316624
| 2.228271
| -2.509325
| 5.939251
| -0.156802
| 2.831607
| 2.029576
| 659.487045
| 18.449383
| 14.226381
| 14.226381
| 11.824717
| 8.364339
| 8.364339
| 6.321794
| 6.321794
| 4.325531
| 4.325531
| 2.939483
| 2.939483
| -2.42
| 331,626.456069
| 18.912077
| 8.105518
| 5.024036
| 146.132856
| 10.216698
| 0
| 0
| 0
| 11.814359
| 5.922529
| 9.589074
| 0
| 8.78083
| 6.42335
| 18.762078
| 37.107112
| 37.181994
| 0
| 18.369904
| 11.814359
| 0
| 10.216698
| 0
| 44.571394
| 13.089513
| 35.392371
| 0
| 12.343784
| 5.316789
| 8.78083
| 0
| 0
| 41.768152
| 4.794537
| 12.343784
| 48.528464
| 24.265468
| 0
| 0
| 0
| 49.41
| 17.87155
| 18.369904
| 0
| 12.451936
| 37.43704
| 12.841643
| 4.89991
| 24.265468
| 0
| 11.237223
| 6.42335
| 26.893711
| 0
| 25.461405
| 2.740842
| 1.105173
| -2.426163
| 6.123643
| 8.295723
| 1.055666
| 0
| 0.473684
| 25
| 1
| 4
| 0
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 0
| 2
| 1
| 6
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 6.131687
| 2
| 2.8241
| 91.3002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@H]1[C@H](C)[C@H](OC(=O)N2CCc3ccc(Cl)cc3[C@H](C)C2)O[C@@H](C(=O)O)[C@@H]1C
| 12.843153
| 12.843153
| 0.057504
| -1.02498
| 0.793304
| 32.964286
| 409.91
| 381.686
| 409.165601
| 154
| 0
| 0.411621
| -0.47931
| 0.47931
| 0.411621
| 1.178571
| 1.892857
| 2.571429
| 35.495692
| 9.787616
| 2.442798
| -2.412001
| 2.359548
| -2.504955
| 6.302034
| -0.231416
| 2.806798
| 1.698577
| 754.311532
| 20.585057
| 16.722858
| 17.478787
| 13.184448
| 9.808051
| 10.186015
| 8.164619
| 8.601055
| 6.348969
| 6.584066
| 4.180504
| 4.361047
| -1.79
| 1,479,642.8282
| 20.931798
| 8.293383
| 4.127793
| 170.301341
| 19.480163
| 0
| 6.103966
| 6.290027
| 0
| 12.062545
| 0
| 9.589074
| 0
| 0
| 45.362256
| 47.434177
| 24.030052
| 0
| 24.169328
| 23.663485
| 0
| 4.89991
| 17.753718
| 52.42767
| 13.089513
| 34.348638
| 0
| 0
| 0
| 4.794537
| 0
| 11.60094
| 47.552488
| 20.689085
| 17.753718
| 44.739758
| 18.199101
| 5.022633
| 0
| 0
| 76.07
| 24.456538
| 14.695602
| 0
| 23.671624
| 18.112146
| 11.984273
| 5.563451
| 4.89991
| 38.970313
| 6.923737
| 21.074666
| 11.297263
| 6.133931
| 26.022014
| 10.109857
| 2.334579
| -1.084119
| 5.839598
| -1.583142
| 8.874462
| 0
| 0.619048
| 28
| 1
| 6
| 0
| 2
| 2
| 1
| 1
| 0
| 1
| 6
| 0
| 4
| 1
| 7
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 6.199836
| 3
| 4.156
| 105.4138
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
| 11.623633
| 11.623633
| 0.110118
| -0.209892
| 0.89895
| 17.235294
| 272.135
| 261.047
| 271.027917
| 90
| 0
| 0.250427
| -0.385273
| 0.385273
| 0.250427
| 1.411765
| 2.117647
| 2.647059
| 35.498261
| 10.08801
| 2.27152
| -2.205971
| 2.292389
| -2.238783
| 6.415208
| -0.130172
| 2.606644
| 2.278007
| 501.489953
| 12.576986
| 9.152463
| 10.66432
| 7.986071
| 5.087342
| 5.843271
| 3.855942
| 4.670342
| 2.616969
| 3.355998
| 1.681477
| 1.988008
| -1.26
| 7,627.03934
| 12.203623
| 4.546441
| 2.374775
| 108.98352
| 5.733667
| 5.83562
| 0
| 0
| 5.90718
| 0
| 4.794537
| 5.008913
| 5.101408
| 0
| 29.268247
| 24.619923
| 0
| 22.507929
| 4.794537
| 34.944679
| 0
| 5.008913
| 10.835075
| 19.3864
| 0
| 33.807819
| 0
| 0
| 5.733667
| 0
| 0
| 23.20188
| 16.751712
| 4.794537
| 0
| 24.949851
| 23.300509
| 10.045267
| 0
| 0
| 58.69
| 0
| 4.794537
| 0
| 18.369842
| 15.880886
| 5.563451
| 5.008913
| 12.132734
| 12.990104
| 5.101408
| 28.935547
| 0
| 11.770551
| 11.623633
| 6.312573
| 6.392609
| 0.224984
| 5.031574
| 0.172284
| 1.860682
| 0
| 0.272727
| 17
| 2
| 4
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 3
| 1
| 6
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 3.263709
| 2
| 2.5589
| 67.9624
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
| 12.556365
| 12.556365
| 0.016418
| -0.876096
| 0.908577
| 24.956522
| 315.413
| 290.213
| 315.183444
| 124
| 0
| 0.306854
| -0.481007
| 0.481007
| 0.306854
| 1.086957
| 1.695652
| 2.26087
| 16.366655
| 9.818666
| 2.36848
| -2.221293
| 2.360001
| -2.325181
| 5.823489
| -0.145313
| 2.989902
| 1.590509
| 542.99297
| 16.23384
| 13.48658
| 13.48658
| 11.13103
| 8.677206
| 8.677206
| 7.032346
| 7.032346
| 5.424181
| 5.424181
| 4.094784
| 4.094784
| -1.84
| 254,297.185794
| 16.033178
| 7.155656
| 3.924384
| 137.0411
| 10.006437
| 0
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 43.173479
| 36.661728
| 19.510334
| 5.917906
| 14.695602
| 11.876485
| 0
| 4.89991
| 17.753718
| 38.52493
| 13.089513
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 34.972435
| 16.009896
| 17.753718
| 37.66756
| 30.331835
| 0
| 0
| 0
| 57.61
| 11.887211
| 14.695602
| 0
| 12.328001
| 18.256634
| 18.652964
| 25.683286
| 0
| 35.231745
| 0
| 0
| 0
| 0
| 26.009095
| 9.461846
| 0.974807
| -0.204372
| 9.563998
| 5.525626
| 1.669
| 0
| 0.578947
| 23
| 1
| 4
| 1
| 1
| 2
| 1
| 1
| 0
| 1
| 3
| 0
| 2
| 1
| 4
| 1
| 5
| 1
| 1
| 2
| 0
| 0
| 4.98817
| 3
| 2.9686
| 87.9168
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
| 11.710139
| 11.710139
| 0.306515
| -0.920786
| 0.243239
| 11.461538
| 514.629
| 484.389
| 514.236876
| 194
| 0
| 0.335816
| -0.477623
| 0.477623
| 0.335816
| 0.871795
| 1.615385
| 2.358974
| 16.365653
| 9.98491
| 2.173913
| -2.118827
| 2.309092
| -2.053517
| 5.95639
| 0.069745
| 3.467999
| 1.422265
| 1,844.141367
| 27.095283
| 22.34854
| 22.34854
| 18.939892
| 13.275009
| 13.275009
| 10.055854
| 10.055854
| 7.40565
| 7.40565
| 5.457942
| 5.457942
| -4.71
| 1,139,775,407.903368
| 24.616767
| 9.87386
| 4.377277
| 226.753925
| 14.240727
| 11.648809
| 0
| 0
| 0
| 5.969305
| 0
| 14.762494
| 0
| 0
| 61.521041
| 65.9302
| 25.576702
| 27.630254
| 9.901065
| 28.036108
| 0
| 19.102156
| 7.047672
| 33.233874
| 0
| 107.443898
| 0
| 22.514759
| 0
| 0
| 0
| 0
| 30.177989
| 20.01325
| 6.923737
| 40.653855
| 84.929139
| 0
| 44.581562
| 0
| 72.94
| 5.969305
| 9.901065
| 0
| 0
| 12.108208
| 74.374513
| 0
| 12.132734
| 42.464569
| 60.361181
| 9.967957
| 4.467739
| 0
| 21.711529
| 9.603518
| 9.464001
| 1.084299
| 27.901803
| 1.893558
| 4.97666
| 2.063559
| 0.181818
| 39
| 1
| 6
| 0
| 0
| 0
| 0
| 4
| 2
| 6
| 0
| 0
| 5
| 1
| 6
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 6.232372
| 6
| 7.26442
| 156.1123
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 4
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCN(CCC#N)C(=O)CN[C@H](C)c1nnc(C)s1
| 11.942498
| 11.942498
| 0.004466
| 0.004466
| 0.813323
| 11.894737
| 281.385
| 262.233
| 281.131031
| 104
| 0
| 0.236067
| -0.34084
| 0.34084
| 0.236067
| 1.578947
| 2.315789
| 2.842105
| 32.133574
| 10.304887
| 2.146413
| -2.203099
| 2.158662
| -2.388456
| 7.107746
| -0.12965
| 2.832192
| 2.422017
| 453.217374
| 14.250712
| 11.511128
| 12.327625
| 9.078917
| 6.261723
| 7.078219
| 4.143428
| 5.356651
| 2.69951
| 3.720912
| 1.570485
| 2.296562
| -1.52
| 18,944.531281
| 15.537208
| 7.814596
| 4.92786
| 116.992735
| 4.89991
| 10.015247
| 0
| 5.90718
| 0
| 0
| 10.111326
| 0
| 5.261892
| 21.534149
| 0
| 20.771212
| 13.089513
| 25.07664
| 4.794537
| 17.243966
| 5.261892
| 20.414062
| 0
| 33.233874
| 19.634269
| 10.015247
| 0
| 6.069221
| 5.316789
| 0
| 0
| 11.336786
| 40.638722
| 4.794537
| 18.25485
| 36.325384
| 0
| 0
| 0
| 0
| 81.91
| 0
| 4.794537
| 0
| 18.493777
| 19.510334
| 10.015247
| 11.336786
| 4.89991
| 26.840433
| 15.514152
| 5.261892
| 0
| 1.522853
| 13.61739
| 21.47708
| 0
| 0.005405
| 2.054411
| 0.365802
| 7.123726
| 0
| 0.666667
| 19
| 1
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 6
| 1
| 7
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 6.390368
| 1
| 1.2593
| 73.5477
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
COc1cc(C#N)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1C
| 13.06708
| 13.06708
| 0.124033
| -0.131001
| 0.559165
| 10.166667
| 400.478
| 376.286
| 400.178693
| 152
| 0
| 0.26061
| -0.492821
| 0.492821
| 0.26061
| 0.966667
| 1.7
| 2.4
| 16.516956
| 10.082639
| 2.172915
| -2.240157
| 2.27603
| -2.339321
| 5.776177
| -0.134227
| 2.785684
| 1.761796
| 1,041.759428
| 21.346724
| 17.168696
| 17.168696
| 14.600887
| 9.675693
| 9.675693
| 6.928001
| 6.928001
| 4.835298
| 4.835298
| 3.116331
| 3.116331
| -3.78
| 6,505,821.011334
| 20.94155
| 10.127727
| 5.39033
| 176.641212
| 14.373636
| 0
| 18.105906
| 0
| 5.90718
| 0
| 4.794537
| 0
| 5.261892
| 0
| 54.597304
| 35.746826
| 19.15588
| 18.74247
| 14.268263
| 5.90718
| 5.261892
| 4.89991
| 0
| 20.01325
| 13.71668
| 95.050211
| 0
| 17.568245
| 9.473726
| 0
| 11.499024
| 0
| 24.523769
| 17.88405
| 18.25485
| 22.253806
| 72.796405
| 0
| 0
| 0
| 62.56
| 0
| 4.794537
| 0
| 12.514062
| 30.151988
| 16.690354
| 7.109798
| 23.099011
| 61.521041
| 6.069221
| 14.735617
| 11.036946
| 0
| 14.852587
| 9.034902
| 3.751803
| 0.72619
| 24.860678
| 0
| 2.898545
| 1.505016
| 0.2
| 30
| 0
| 5
| 0
| 0
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 4
| 0
| 5
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 7.069677
| 3
| 4.4831
| 115.079
| 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
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
| 12.89977
| 12.89977
| 0.012129
| -3.51975
| 0.278874
| 14.631579
| 558.148
| 521.86
| 557.222739
| 204
| 0
| 0.22884
| -0.488822
| 0.488822
| 0.22884
| 1.052632
| 1.763158
| 2.447368
| 35.495693
| 9.867981
| 2.236249
| -2.261155
| 2.374243
| -2.266271
| 7.917552
| 0.242976
| 2.876677
| 1.660225
| 1,389.231627
| 27.449019
| 22.507315
| 24.07974
| 18.056588
| 12.973393
| 14.897677
| 10.125912
| 13.005766
| 6.567726
| 9.054574
| 4.560639
| 5.900649
| -2.88
| 222,162,421.938047
| 28.136286
| 11.883773
| 6.391003
| 230.050158
| 20.687229
| 10.772145
| 15.655116
| 5.948339
| 0
| 0
| 0
| 13.401776
| 4.983979
| 0
| 23.733674
| 101.860119
| 0
| 33.821004
| 13.15466
| 44.579168
| 0
| 15.284746
| 0
| 69.627623
| 23.72309
| 58.744582
| 0
| 5.749512
| 20.687229
| 23.140975
| 5.749512
| 11.60094
| 42.829171
| 9.837253
| 6.923737
| 57.581401
| 47.490529
| 5.022633
| 0
| 0
| 105.24
| 15.087191
| 8.417797
| 0
| 16.022083
| 23.371494
| 37.368054
| 17.323747
| 38.112943
| 13.847474
| 44.974794
| 16.337803
| 31.986691
| 6.415852
| 9.121073
| 9.51321
| 3.633684
| 1.832237
| 10.936606
| 3.662608
| 11.445567
| -3.51975
| 0.428571
| 38
| 3
| 8
| 0
| 1
| 1
| 0
| 2
| 1
| 3
| 0
| 0
| 8
| 3
| 10
| 2
| 9
| 0
| 1
| 1
| 0
| 0
| 8.799085
| 4
| 6.36192
| 154.1589
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
| 12.236089
| 12.236089
| 0.04742
| -0.360831
| 0.783702
| 52.04
| 344.495
| 312.239
| 344.235145
| 138
| 0
| 0.155208
| -0.392775
| 0.392775
| 0.155208
| 1.28
| 2
| 2.68
| 16.267716
| 9.440902
| 2.629583
| -2.606784
| 2.669968
| -2.577906
| 5.913952
| -0.146541
| 2.853734
| 1.760025
| 649.657773
| 18.1459
| 16.047803
| 16.047803
| 11.681212
| 10.116425
| 10.116425
| 9.934217
| 9.934217
| 8.700796
| 8.700796
| 7.786829
| 7.786829
| -0.96
| 429,612.591476
| 17.453641
| 5.517075
| 2.269373
| 150.807386
| 5.106527
| 5.783245
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 26.344316
| 79.605471
| 12.338728
| 6.103966
| 14.695602
| 11.56649
| 0
| 0
| 40.419511
| 72.323845
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 22.776984
| 9.589074
| 40.419511
| 66.219879
| 11.649125
| 0
| 0
| 0
| 54.37
| 0
| 14.695602
| 0
| 34.553004
| 29.957785
| 32.104108
| 5.573105
| 6.923737
| 6.07602
| 20.771212
| 0
| 0
| 0
| 24.258553
| 11.249047
| 1.188179
| 2.325038
| 0
| 6.932937
| 8.546246
| 0
| 0.818182
| 25
| 1
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 8
| 0
| 3
| 1
| 3
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 3.851722
| 4
| 3.9403
| 96.8178
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
N#CCN(CCC(=O)O)Cc1cnn(CC2CCC2)c1
| 10.599293
| 10.599293
| 0.053464
| -0.839242
| 0.727234
| 15
| 276.34
| 256.18
| 276.158626
| 108
| 0
| 0.304144
| -0.481195
| 0.481195
| 0.304144
| 1.6
| 2.4
| 3
| 16.365276
| 9.854822
| 2.17968
| -2.244105
| 2.271062
| -2.258908
| 5.663749
| -0.136905
| 2.786277
| 1.84929
| 487.608498
| 14.372033
| 11.533221
| 11.533221
| 9.669035
| 6.995402
| 6.995402
| 5.38006
| 5.38006
| 3.699117
| 3.699117
| 2.353777
| 2.353777
| -1.87
| 30,988.971146
| 14.537261
| 7.057341
| 4.351423
| 118.155338
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 14.37625
| 0
| 10.360573
| 0
| 6.420822
| 18.759549
| 31.394564
| 25.231643
| 9.901065
| 5.969305
| 5.261892
| 14.680394
| 5.917906
| 38.772799
| 13.089513
| 17.957139
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 38.84574
| 17.88405
| 17.249019
| 31.246738
| 12.393687
| 0
| 0
| 0
| 82.15
| 5.969305
| 4.794537
| 0
| 12.965578
| 13.089513
| 18.026114
| 19.262465
| 0
| 21.9754
| 11.167903
| 10.368419
| 1.959236
| 0
| 12.431455
| 21.828322
| 1.032372
| -0.084639
| 2.074842
| 7.761719
| 2.163359
| 0
| 0.642857
| 20
| 1
| 6
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 5
| 1
| 6
| 1
| 8
| 1
| 0
| 1
| 0
| 0
| 5.129721
| 2
| 1.48348
| 72.7108
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC[C@]1(C)CC(=O)NC1=O
| 11.005556
| 11.005556
| 0.125
| -0.433449
| 0.538722
| 32.6
| 141.17
| 130.082
| 141.078979
| 56
| 0
| 0.232495
| -0.295941
| 0.295941
| 0.232495
| 1.6
| 2.2
| 2.4
| 16.174237
| 9.860395
| 2.400461
| -2.144421
| 2.291825
| -2.27669
| 6.050406
| -0.127696
| 2.090308
| 2.800002
| 188.045128
| 7.776021
| 6.23071
| 6.23071
| 4.582334
| 3.426015
| 3.426015
| 2.968291
| 2.968291
| 2.132179
| 2.132179
| 1.041912
| 1.041912
| -0.86
| 173.495556
| 7.249409
| 2.075497
| 0.916249
| 59.795979
| 0
| 0
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 0
| 13.847474
| 6.420822
| 6.420822
| 5.41499
| 9.589074
| 11.814359
| 0
| 5.316789
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 11.814359
| 9.589074
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 46.17
| 5.41499
| 9.589074
| 0
| 11.814359
| 6.420822
| 6.420822
| 0
| 0
| 13.847474
| 5.316789
| 0
| 0
| 0
| 21.701597
| 2.280417
| -0.433449
| -0.26912
| 0
| 1.076296
| 3.727593
| 0
| 0.714286
| 10
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 3
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 1.504612
| 1
| 0.4492
| 36.1647
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)N1
| 13.233344
| 13.233344
| 0.016964
| -1.165344
| 0.521912
| 37.457143
| 506.709
| 464.373
| 506.281443
| 196
| 0
| 0.222608
| -0.392112
| 0.392112
| 0.222608
| 1.257143
| 1.942857
| 2.571429
| 32.133481
| 9.724817
| 2.52161
| -2.343946
| 2.442251
| -2.471154
| 7.091973
| -0.142775
| 3.222956
| 1.85432
| 957.123001
| 26.129028
| 22.12897
| 22.945467
| 16.240744
| 12.722381
| 13.602034
| 11.409345
| 12.471572
| 8.070682
| 8.862424
| 5.190044
| 5.760205
| -1.61
| 31,391,201.521523
| 27.969016
| 10.788361
| 6.586906
| 212.923679
| 20.266706
| 5.783245
| 0
| 5.90718
| 0
| 0
| 9.589074
| 4.983979
| 0
| 11.336786
| 34.11577
| 51.179886
| 17.71879
| 52.492155
| 24.538992
| 29.103231
| 0
| 10.300767
| 17.250803
| 110.525059
| 0
| 21.654719
| 0
| 0
| 5.316789
| 0
| 0
| 11.336786
| 56.842249
| 14.325937
| 24.17454
| 84.348083
| 10.953167
| 0
| 6.07602
| 0
| 112.05
| 23.540829
| 19.802129
| 0
| 41.77601
| 6.420822
| 35.537121
| 0
| 32.107997
| 32.227294
| 17.224504
| 4.736863
| 6.096276
| 1.578423
| 30.782545
| 27.789614
| 0.410258
| -1.237095
| -0.268592
| 2.991788
| 13.02345
| 0
| 0.740741
| 35
| 3
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 1
| 7
| 0
| 7
| 3
| 8
| 3
| 2
| 0
| 2
| 2
| 0
| 0
| 8.621138
| 3
| 4.05052
| 137.9253
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
0
|
N#Cc1ccc(N2CCC[C@H](NC(=O)N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
| 13.122552
| 13.122552
| 0.130319
| -0.562943
| 0.82659
| 19.16129
| 421.476
| 397.284
| 421.191403
| 160
| 0
| 0.317672
| -0.367976
| 0.367976
| 0.317672
| 0.967742
| 1.612903
| 2.258065
| 19.142146
| 10.034073
| 2.322176
| -2.376811
| 2.22102
| -2.576351
| 5.993608
| -0.121103
| 2.809981
| 1.329725
| 978.521578
| 21.794318
| 17.129215
| 17.129215
| 15.046045
| 10.424736
| 10.424736
| 7.743371
| 7.743371
| 5.803087
| 5.803087
| 4.041445
| 4.041445
| -3.6
| 13,407,703.048425
| 20.66385
| 9.04257
| 4.608482
| 180.201721
| 20.016518
| 11.859062
| 0
| 5.90718
| 0
| 6.031115
| 4.794537
| 9.184952
| 5.261892
| 0
| 0
| 61.37258
| 44.098555
| 11.632673
| 13.979489
| 23.313067
| 5.261892
| 10.216698
| 0
| 18.883484
| 42.523601
| 59.911609
| 0
| 6.069221
| 15.116608
| 20.559725
| 0
| 0
| 55.603827
| 4.794537
| 17.148334
| 18.405095
| 48.530937
| 0
| 0
| 0
| 79.68
| 6.041841
| 13.979489
| 0
| 17.755515
| 44.708055
| 17.795594
| 12.132734
| 46.198022
| 0
| 16.28592
| 5.261892
| 13.122552
| 0
| 31.216071
| 11.845273
| 2.20433
| -0.399797
| 14.505266
| 1.390803
| 2.948834
| 0
| 0.347826
| 31
| 1
| 7
| 0
| 2
| 2
| 3
| 2
| 0
| 2
| 1
| 0
| 4
| 1
| 8
| 2
| 3
| 0
| 2
| 2
| 0
| 0
| 6.027559
| 4
| 2.72458
| 115.2497
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 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
| 1
| 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
| 1
|
1
|
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
| 11.886806
| 11.886806
| 0.154074
| -1.203958
| 0.551384
| 21
| 224.26
| 208.132
| 224.116092
| 88
| 0
| 0.327632
| -0.276803
| 0.327632
| 0.276803
| 1.3125
| 1.8125
| 2.1875
| 16.197666
| 9.698151
| 2.518432
| -2.370027
| 2.35901
| -2.639218
| 6.189804
| -0.147528
| 2.219831
| 3.157857
| 329.138838
| 12.344935
| 9.500766
| 9.500766
| 7.484435
| 5.263803
| 5.263803
| 4.01082
| 4.01082
| 3.184435
| 3.184435
| 1.973947
| 1.973947
| -1.65
| 2,863.582121
| 12.419686
| 4.467036
| 1.727195
| 94.277529
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 6.578936
| 26.344316
| 12.338728
| 0
| 0
| 14.383612
| 17.845474
| 0
| 10.633577
| 11.332897
| 26.689118
| 0
| 12.654956
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 11.332897
| 26.689118
| 12.654956
| 0
| 0
| 0
| 75.27
| 23.260464
| 14.383612
| 0
| 12.338728
| 6.420822
| 0
| 6.07602
| 0
| 13.847474
| 17.212513
| 0
| 0
| 0
| 34.770748
| 4.286111
| -1.203958
| -1.217963
| -0.751861
| 2.42752
| 7.272737
| 0
| 0.545455
| 16
| 2
| 5
| 0
| 1
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 3
| 2
| 5
| 1
| 4
| 0
| 1
| 1
| 0
| 1
| 3.467449
| 1
| 0.961
| 58.3834
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
1
|
C=C1C=C2C=C[C@@H]3[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1
| 4.223604
| 4.223604
| 0.414538
| 0.414538
| 0.514637
| 48.73913
| 310.525
| 276.253
| 310.266051
| 126
| 0
| -0.003817
| -0.095821
| 0.095821
| 0.003817
| 1.086957
| 1.869565
| 2.608696
| 14.618112
| 9.478936
| 2.574345
| -2.563048
| 2.657759
| -2.485519
| 5.409585
| -0.022673
| 2.851291
| 1.710987
| 576.845731
| 16.405413
| 15.56855
| 15.56855
| 10.859844
| 9.942376
| 9.942376
| 9.797202
| 9.797202
| 8.511697
| 8.511697
| 7.216454
| 7.216454
| -0.78
| 209,150.76906
| 15.730577
| 5.106128
| 2.091537
| 142.675844
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58.075049
| 84.517545
| 0
| 0
| 0
| 0
| 0
| 0
| 40.419511
| 66.219879
| 0
| 35.953205
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.419511
| 66.219879
| 35.953205
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.829981
| 29.58953
| 44.098034
| 5.573105
| 0
| 52.501945
| 0
| 0
| 0
| 0
| 0
| 3.923024
| 4.408475
| 0
| 15.841947
| 14.326555
| 0
| 0.73913
| 23
| 0
| 0
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 2
| 0
| 0
| 3.492276
| 4
| 6.5536
| 99.077
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)[C@H]1CCCCO1
| 12.478575
| 12.478575
| 0.012005
| -3.756604
| 0.87991
| 20.714286
| 373.272
| 356.136
| 372.014326
| 114
| 0
| 0.241757
| -0.376574
| 0.376574
| 0.241757
| 1.47619
| 2.238095
| 2.857143
| 79.918731
| 10.044441
| 2.27052
| -2.281182
| 2.222672
| -2.433328
| 9.103005
| 0.000816
| 2.473976
| 2.218923
| 648.673233
| 15.457819
| 11.67335
| 14.075843
| 9.936689
| 6.774189
| 9.05035
| 5.067272
| 7.66535
| 3.467254
| 5.559386
| 2.354937
| 4.321067
| -0.94
| 47,272.73772
| 16.430848
| 6.879873
| 4.038965
| 133.029419
| 4.736863
| 10.964705
| 0
| 10.023291
| 0
| 0
| 0
| 13.139892
| 5.261892
| 0
| 15.929944
| 44.385303
| 17.121442
| 11.667418
| 13.15466
| 25.953235
| 5.261892
| 4.722095
| 0
| 43.227493
| 6.606882
| 28.235272
| 0
| 6.069221
| 4.722095
| 0
| 0
| 15.929944
| 27.170486
| 14.760154
| 11.331113
| 31.749654
| 27.567304
| 0
| 0
| 0
| 79.19
| 10.023291
| 8.417797
| 0
| 22.604742
| 11.079601
| 19.262465
| 12.132734
| 12.990104
| 6.069221
| 20.652039
| 9.998755
| 33.791462
| 3.23447
| -0.012005
| 9.073276
| 0.12728
| 0
| 6.148312
| 2.774132
| 2.45301
| -3.756604
| 0.5
| 21
| 1
| 5
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 2
| 0
| 4
| 1
| 7
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 5.38296
| 2
| 2.55668
| 82.2315
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
| 11.95445
| 11.95445
| 0.008351
| -3.879516
| 0.828903
| 10.947368
| 276.317
| 264.221
| 276.056863
| 98
| 0
| 0.264497
| -0.398728
| 0.398728
| 0.264497
| 0.947368
| 1.526316
| 2.105263
| 32.233271
| 10.202908
| 2.176079
| -2.065941
| 2.116641
| -2.30007
| 7.89697
| 0.098116
| 2.395031
| 2.226892
| 679.588086
| 13.880469
| 9.906496
| 10.722992
| 8.988
| 5.466432
| 6.949595
| 3.869684
| 5.552086
| 2.453441
| 3.800333
| 1.476395
| 2.450557
| -2.34
| 18,853.685729
| 13.100176
| 5.111477
| 3.108486
| 110.66549
| 5.733667
| 0
| 0
| 0
| 15.930471
| 0
| 4.794537
| 13.139892
| 0
| 0
| 18.199101
| 36.398202
| 11.250838
| 4.895483
| 13.212334
| 21.617857
| 0
| 4.722095
| 0
| 4.895483
| 5.733667
| 60.160755
| 0
| 0
| 10.455762
| 5.687386
| 0
| 0
| 14.324977
| 10.023291
| 0
| 10.357989
| 59.492787
| 0
| 0
| 0
| 89.26
| 15.930471
| 13.212334
| 0
| 10.458935
| 5.687386
| 0
| 36.398202
| 18.199101
| 4.722095
| 0
| 5.733667
| 25.909676
| 0
| 11.777235
| 0
| 6.211445
| -0.669051
| 13.733544
| 0
| 0
| -3.879516
| 0
| 19
| 3
| 5
| 0
| 0
| 0
| 1
| 2
| 0
| 2
| 0
| 0
| 4
| 2
| 6
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 3.524276
| 2
| 1.3875
| 71.9484
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C[C@@H](NCC[C@@H](C)c1cccc(C(F)(F)F)c1)C(=O)OC
| 12.687969
| 12.687969
| 0.071378
| -4.340477
| 0.617916
| 14.227273
| 315.335
| 295.175
| 315.144614
| 122
| 0
| 0.41592
| -0.467609
| 0.467609
| 0.41592
| 1.454545
| 2.136364
| 2.681818
| 19.413178
| 9.956238
| 2.301929
| -2.165898
| 2.310921
| -2.361794
| 5.772109
| -0.14147
| 2.495774
| 2.60654
| 514.357537
| 16.750712
| 12.613162
| 12.613162
| 10.290242
| 6.901569
| 6.901569
| 5.003602
| 5.003602
| 3.415411
| 3.415411
| 2.03339
| 2.03339
| -1.82
| 51,090.994387
| 18.229554
| 7.982784
| 5.181651
| 127.712757
| 10.053652
| 6.041841
| 0
| 0
| 0
| 12.145604
| 4.794537
| 0
| 13.171245
| 6.578936
| 31.198859
| 30.513303
| 0
| 12.673249
| 22.702645
| 5.969305
| 0
| 5.316789
| 0
| 31.480604
| 13.654554
| 48.047327
| 0
| 0
| 5.316789
| 13.171245
| 0
| 0
| 25.6657
| 15.707699
| 0
| 30.389368
| 36.920424
| 0
| 0
| 0
| 38.33
| 23.750896
| 17.965782
| 0
| 5.917906
| 18.52903
| 12.132734
| 19.252185
| 6.066367
| 6.923737
| 16.632587
| 0
| 42.664812
| 0
| 11.362784
| 2.950805
| -0.034089
| -0.514228
| 4.683033
| -2.323195
| 5.84324
| 1.283505
| 0.4375
| 22
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 3
| 1
| 6
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 6.614663
| 1
| 3.5162
| 78.4797
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 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
|
C=CCCC(=O)N1CC[C@@H](NC(=O)Cn2ccc(O)nc2=O)[C@@H](C)C1
| 12.1674
| 12.1674
| 0.044694
| -0.675154
| 0.718145
| 20.12
| 348.403
| 324.211
| 348.179755
| 136
| 0
| 0.350821
| -0.493114
| 0.493114
| 0.350821
| 1.52
| 2.28
| 2.92
| 16.267361
| 9.93149
| 2.288394
| -2.369925
| 2.177186
| -2.518104
| 5.77019
| -0.133003
| 2.567048
| 1.865115
| 700.133417
| 18.396977
| 14.350098
| 14.350098
| 11.901086
| 8.348756
| 8.348756
| 6.303286
| 6.303286
| 4.34009
| 4.34009
| 2.917551
| 2.917551
| -2.64
| 308,281.882713
| 18.695136
| 8.455509
| 5.167753
| 145.71798
| 15.323226
| 6.544756
| 0
| 17.694348
| 0
| 5.689743
| 14.156174
| 4.794537
| 4.983979
| 6.578936
| 12.999757
| 18.759549
| 37.815386
| 0
| 14.695602
| 11.814359
| 0
| 19.767777
| 5.917906
| 38.772799
| 13.089513
| 35.402447
| 0
| 5.879988
| 11.006532
| 0
| 5.879988
| 0
| 50.503228
| 16.133831
| 5.917906
| 26.186202
| 29.712704
| 0
| 0
| 0
| 104.53
| 5.689743
| 14.383612
| 0
| 36.198851
| 32.351978
| 4.5671
| 12.263211
| 6.07602
| 11.823647
| 16.879703
| 5.106527
| 1.1326
| 0
| 41.025965
| 12.046964
| -0.675154
| -0.430611
| 1.209922
| 4.862848
| 6.660801
| 0
| 0.529412
| 25
| 2
| 8
| 0
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 6
| 2
| 8
| 2
| 6
| 0
| 1
| 1
| 0
| 0
| 6.323076
| 2
| 0.2683
| 91.8845
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C=C1CC(C(=O)N2CC[C@@H](CNC(=O)c3ccc(O)nc3)[C@H]2c2cccnc2)C1
| 13.039082
| 13.039082
| 0.026003
| -0.24768
| 0.762426
| 21.655172
| 392.459
| 368.267
| 392.184841
| 150
| 0
| 0.252361
| -0.493268
| 0.493268
| 0.252361
| 1.241379
| 2.068966
| 2.724138
| 16.264763
| 9.795879
| 2.418395
| -2.351815
| 2.409859
| -2.407011
| 5.934545
| -0.137742
| 3.140752
| 1.477015
| 905.414437
| 20.380104
| 16.121494
| 16.121494
| 14.024877
| 9.829358
| 9.829358
| 7.781852
| 7.781852
| 5.786364
| 5.786364
| 4.212837
| 4.212837
| -3.22
| 4,484,290.071023
| 19.111903
| 8.027644
| 3.988577
| 169.032807
| 15.323226
| 0
| 0
| 11.787168
| 5.90718
| 0
| 14.573053
| 4.983979
| 0
| 0
| 18.218407
| 36.95865
| 49.582223
| 11.605292
| 14.695602
| 11.814359
| 0
| 20.184655
| 11.835812
| 25.304306
| 13.089513
| 66.134942
| 0
| 5.879988
| 5.316789
| 0
| 5.879988
| 0
| 44.878266
| 4.794537
| 11.835812
| 41.225746
| 55.008039
| 0
| 0
| 0
| 95.42
| 0
| 14.695602
| 0
| 35.572001
| 18.652964
| 30.399021
| 18.329578
| 12.393687
| 17.032644
| 21.863681
| 0
| 0
| 0
| 35.400038
| 12.228332
| 2.507854
| -0.078084
| 6.670678
| 7.211107
| 5.060075
| 0
| 0.363636
| 29
| 2
| 7
| 1
| 1
| 2
| 2
| 0
| 2
| 2
| 2
| 0
| 5
| 2
| 7
| 3
| 5
| 1
| 1
| 2
| 0
| 0
| 5.290468
| 4
| 2.468
| 106.897
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
O=C1CCO[P@@](=O)(NCCCl)N1CCCl
| 12.178133
| 12.178133
| 0.170816
| -3.247855
| 0.608482
| 27.066667
| 275.072
| 261.968
| 274.004084
| 88
| 0
| 0.370326
| -0.301217
| 0.370326
| 0.301217
| 1.466667
| 2.2
| 2.8
| 35.496753
| 10.408345
| 2.380229
| -2.338296
| 2.487964
| -2.398938
| 7.547556
| -0.12885
| 2.212668
| 2.72065
| 276.960912
| 11.311555
| 8.117742
| 10.524027
| 7.137176
| 4.563018
| 7.209574
| 2.906592
| 5.760608
| 1.890346
| 4.462871
| 1.253223
| 3.65786
| 0.2
| 2,084.333189
| 13.265789
| 6.063641
| 3.328181
| 98.603057
| 4.523747
| 0
| 0
| 5.90718
| 0
| 7.67028
| 9.464953
| 9.652343
| 0
| 23.20188
| 0
| 0
| 24.84952
| 13.027704
| 13.883333
| 36.779339
| 0
| 9.757711
| 0
| 6.420822
| 31.456402
| 0
| 0
| 0
| 5.087295
| 0
| 0
| 30.87216
| 42.033998
| 13.883333
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 58.64
| 7.67028
| 9.359585
| 0
| 31.359643
| 12.42476
| 0
| 4.670416
| 0
| 0
| 5.087295
| 27.725627
| 18.490123
| 11.012317
| 11.505061
| 2.660802
| 0
| 0.324126
| 0
| 0.239518
| 0.710351
| -3.247855
| 0.857143
| 15
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 1
| 8
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 5.362599
| 1
| 1.4106
| 59.3312
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
| 12.063107
| 12.063107
| 0.135723
| -2.38778
| 0.06822
| 47.425
| 581.58
| 542.268
| 581.26567
| 230
| 0
| 0.187761
| -0.393567
| 0.393567
| 0.187761
| 0.9
| 1.475
| 2
| 16.760862
| 9.808142
| 2.604158
| -2.471722
| 2.374425
| -2.733017
| 5.755031
| -0.314326
| 3.13022
| 1.937769
| 921.231514
| 30.101565
| 21.693798
| 21.693798
| 18.707869
| 12.413816
| 12.413816
| 9.969745
| 9.969745
| 7.455998
| 7.455998
| 5.17651
| 5.17651
| -2.27
| 309,841,678.95484
| 32.247164
| 12.713947
| 6.002998
| 227.896009
| 82.110844
| 42.727765
| 36.386374
| 0
| 0
| 0
| 15.613104
| 0
| 0
| 0
| 0
| 13.971409
| 0
| 36.940337
| 59.487681
| 18.20527
| 10.818567
| 15.950366
| 11.467335
| 98.166061
| 13.654554
| 0
| 0
| 0
| 27.417701
| 0
| 0
| 0
| 158.84784
| 23.741989
| 10.818567
| 6.923737
| 0
| 0
| 0
| 0
| 331.43
| 109.768315
| 40.540229
| 0
| 6.286161
| 0
| 0
| 13.971409
| 0
| 0
| 15.950366
| 41.233354
| 22.932236
| 0
| 12.063107
| 96.3705
| 8.37843
| -1.287461
| -3.953147
| -17.280916
| 0.612606
| 1.414645
| 0.857143
| 40
| 16
| 19
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| 15
| 0
| 15
| 14
| 19
| 2
| 9
| 1
| 2
| 3
| 0
| 0
| 10.249719
| 3
| -7.74176
| 131.3989
| 0
| 7
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 5
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(C)NC(C)Cc1ccc([123I])cc1
| 3.503917
| 3.503917
| 0.550983
| 0.550983
| 0.84183
| 13.214286
| 299.188589
| 281.044589
| 299.049514
| 78
| 0
| 0.013001
| -0.311728
| 0.311728
| 0.013001
| 1.142857
| 1.714286
| 2.214286
| 122.914607
| 10.072009
| 2.03627
| -2.162019
| 2.083608
| -2.333209
| 14.111916
| 0.487507
| 2.072596
| 2.474555
| 266.155148
| 10.552042
| 9.049173
| 11.206671
| 6.575387
| 5.081552
| 6.160301
| 4.053005
| 5.298637
| 2.072997
| 2.792163
| 1.602004
| 1.961587
| -0.09
| 1,144.072756
| 11.981891
| 5.708981
| 4.419469
| 100.432756
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.980209
| 53.631615
| 15.653864
| 0
| 0
| 22.590871
| 0
| 5.316789
| 0
| 39.275715
| 0
| 33.399102
| 0
| 0
| 5.316789
| 0
| 0
| 22.590871
| 12.083682
| 6.420822
| 3.570182
| 26.334663
| 24.265468
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 12.083682
| 6.420822
| 9.133634
| 0
| 0
| 72.944339
| 0
| 1.301687
| 2.334459
| 0
| 3.503917
| 1.408394
| 0
| 9.861294
| 1.10625
| 6.603999
| 0
| 0.5
| 14
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 4.886028
| 1
| 3.2202
| 70.5967
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
1
|
CC(C)(CO)[C@@H](O)C(=O)NCCCO
| 11.269552
| 11.269552
| 0.00023
| -1.230377
| 0.41278
| 13.785714
| 205.254
| 186.102
| 205.131408
| 84
| 0
| 0.248995
| -0.396307
| 0.396307
| 0.248995
| 1.428571
| 2
| 2.428571
| 16.294566
| 9.868806
| 2.320115
| -2.265289
| 2.18804
| -2.453674
| 5.807813
| -0.136594
| 2.165143
| 3.988879
| 181.650768
| 11.190234
| 8.655666
| 8.655666
| 6.452724
| 4.629236
| 4.629236
| 3.917419
| 3.917419
| 2.030208
| 2.030208
| 0.828674
| 0.828674
| -0.65
| 848.736054
| 13.35
| 5.951455
| 4.039035
| 83.752873
| 20.636371
| 6.103966
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 13.847474
| 6.420822
| 18.566629
| 6.606882
| 20.114119
| 5.90718
| 0
| 5.316789
| 5.41499
| 26.372262
| 19.75852
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 47.089249
| 4.794537
| 5.41499
| 20.268296
| 0
| 0
| 0
| 0
| 89.79
| 17.426137
| 9.901065
| 0
| 13.213764
| 12.965578
| 0
| 0
| 13.847474
| 0
| 5.316789
| 10.213055
| 0
| 0
| 11.269552
| 29.348907
| -0.84395
| -0.516204
| 0
| -0.774014
| 3.26571
| 0
| 0.888889
| 14
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 4
| 4
| 5
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 5.675138
| 0
| -1.1356
| 51.5861
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(=O)N[C@@H]1CC[C@H]2Nc3ccc(C(N)=O)cc3[C@H]2C1
| 11.315468
| 11.315468
| 0.018997
| -0.397713
| 0.760195
| 27.15
| 273.336
| 254.184
| 273.147727
| 106
| 0
| 0.248208
| -0.38146
| 0.38146
| 0.248208
| 1.35
| 2.15
| 2.85
| 16.149476
| 9.794319
| 2.373939
| -2.318771
| 2.436024
| -2.405009
| 5.933861
| -0.119423
| 2.747972
| 1.851512
| 570.237095
| 14.275656
| 11.479269
| 11.479269
| 9.541714
| 7.017309
| 7.017309
| 5.734104
| 5.734104
| 4.334128
| 4.334128
| 3.459546
| 3.459546
| -2.04
| 45,841.67724
| 12.966924
| 4.812913
| 2.236893
| 117.466879
| 16.367245
| 0
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 43.025018
| 36.176163
| 0
| 9.589074
| 17.501746
| 0
| 5.316789
| 5.733667
| 44.18779
| 5.316789
| 29.326004
| 0
| 0
| 16.367245
| 5.687386
| 0
| 0
| 23.898041
| 4.794537
| 0
| 48.025548
| 18.199101
| 0
| 0
| 0
| 84.22
| 5.90718
| 9.589074
| 0
| 11.949021
| 17.523198
| 30.513303
| 0
| 12.990104
| 12.132734
| 10.633577
| 5.733667
| 0
| 0
| 22.520668
| 6.515796
| 8.146863
| -0.036216
| 6.208843
| 2.923682
| 1.553698
| 0
| 0.466667
| 20
| 4
| 5
| 1
| 1
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 3
| 3
| 5
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 3.120434
| 3
| 1.3518
| 76.5673
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@H]1CN(c2cccc(Cl)c2)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl
| 13.03434
| 13.03434
| 0.028909
| -3.741408
| 0.77308
| 18.538462
| 410.326
| 393.19
| 409.041853
| 136
| 0
| 0.244422
| -0.368568
| 0.368568
| 0.244422
| 1.153846
| 1.923077
| 2.538462
| 35.496787
| 10.174887
| 2.345788
| -2.397857
| 2.29477
| -2.53559
| 7.88882
| 0.306528
| 2.605883
| 1.83631
| 972.641766
| 18.896977
| 14.062437
| 16.390792
| 12.323736
| 8.047092
| 10.243084
| 6.147669
| 8.850281
| 4.387499
| 7.119091
| 3.111274
| 5.429317
| -1.78
| 624,564.905848
| 18.994733
| 7.453069
| 3.669113
| 162.951874
| 4.89991
| 4.895483
| 0
| 10.023291
| 0
| 0
| 0
| 8.417797
| 9.567108
| 0
| 29.268247
| 43.32194
| 36.38613
| 16.655306
| 8.417797
| 38.912557
| 5.261892
| 4.305216
| 0
| 17.861062
| 24.534179
| 58.073288
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 23.20188
| 38.399123
| 10.023291
| 11.331113
| 12.487189
| 47.360053
| 10.045267
| 0
| 0
| 64.41
| 10.023291
| 8.417797
| 0
| 15.959958
| 30.220354
| 5.687386
| 22.504317
| 0
| 37.258427
| 4.89991
| 28.463771
| 27.528312
| 12.172915
| 2.14295
| 9.631186
| 1.296831
| 0
| 13.465808
| 0
| 3.308962
| -3.741408
| 0.277778
| 26
| 0
| 5
| 0
| 1
| 1
| 0
| 2
| 0
| 2
| 1
| 0
| 4
| 0
| 8
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 5.444964
| 3
| 3.76448
| 103.1858
| 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
| 1
| 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
| 1
| 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
|
C=C(C)CN[C@H]1C[C@@H](CNC(=O)c2sc(C)cc2OC)C1
| 12.170833
| 12.170833
| 0.024727
| -0.024727
| 0.761593
| 20.714286
| 308.447
| 284.255
| 308.155849
| 116
| 0
| 0.264698
| -0.495023
| 0.495023
| 0.264698
| 1.52381
| 2.238095
| 2.857143
| 32.133561
| 9.798806
| 2.28722
| -2.357918
| 2.294798
| -2.455092
| 7.139078
| 0.093302
| 2.766452
| 1.720645
| 518.346695
| 15.405413
| 12.99233
| 13.808826
| 9.990402
| 7.296225
| 8.112722
| 5.836935
| 7.093258
| 3.726852
| 4.757382
| 2.505693
| 3.40135
| -1.33
| 42,802.541086
| 16.047672
| 7.091891
| 4.316262
| 130.130429
| 15.37044
| 10.626659
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 11.336786
| 12.15204
| 38.673391
| 24.008501
| 7.109798
| 9.5314
| 17.243966
| 0
| 10.633577
| 5.917906
| 32.730958
| 20.19931
| 27.972702
| 0
| 5.749512
| 15.37044
| 0
| 5.749512
| 11.336786
| 32.148331
| 0
| 12.841643
| 34.314212
| 18.218407
| 0
| 0
| 0
| 50.36
| 0
| 4.794537
| 0
| 5.90718
| 22.586406
| 36.381408
| 11.336786
| 7.109798
| 19.913841
| 17.212513
| 4.736863
| 5.237154
| 1.477111
| 13.931003
| 6.479742
| 1.159179
| 1.219011
| 2.474676
| 2.238419
| 9.517769
| 1.599269
| 0.5625
| 21
| 2
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 4
| 2
| 5
| 1
| 7
| 1
| 0
| 1
| 0
| 0
| 5.419445
| 2
| 2.73922
| 87.2699
| 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
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
0
|
C=C(C)Cn1c([C@@H](C)c2cnn(C)c2)nnc1N(C)C[C@](C)(O)c1ccccc1
| 11.059366
| 11.059366
| 0.034568
| -1.022676
| 0.594632
| 14.413793
| 394.523
| 364.283
| 394.24811
| 154
| 0
| 0.22691
| -0.383597
| 0.383597
| 0.22691
| 1.275862
| 1.965517
| 2.551724
| 16.284269
| 9.955502
| 2.28298
| -2.301354
| 2.279385
| -2.377929
| 5.355219
| 0.065185
| 3.274115
| 1.918606
| 972.366273
| 21.181434
| 17.870618
| 17.870618
| 13.686378
| 9.738316
| 9.738316
| 8.066418
| 8.066418
| 5.082208
| 5.082208
| 3.564611
| 3.564611
| -2.93
| 3,099,368.739796
| 20.795285
| 8.206566
| 4.563907
| 171.858534
| 10.006437
| 11.425455
| 0
| 5.948339
| 0
| 0
| 9.248903
| 0
| 5.098682
| 10.197364
| 49.407613
| 19.410926
| 38.318301
| 12.7416
| 5.106527
| 5.948339
| 0
| 24.544948
| 7.047672
| 38.834925
| 18.492338
| 71.82887
| 0
| 0
| 4.89991
| 5.948339
| 0
| 0
| 43.243904
| 19.193479
| 0
| 43.640425
| 54.877563
| 0
| 0
| 0
| 72
| 5.601051
| 5.106527
| 0
| 5.917906
| 19.037852
| 22.524412
| 0
| 4.681803
| 75.568251
| 33.365818
| 0
| 3.8576
| 0
| 1.946829
| 24.285223
| 1.925495
| 1.587485
| 9.672347
| 3.849277
| 10.964464
| 3.827947
| 0.409091
| 29
| 1
| 7
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 2
| 0
| 7
| 1
| 7
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 5.884755
| 3
| 3.0834
| 114.8438
| 0
| 1
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#Cc1nccnc1NC1CC2(CC(NC(=O)CC(N)=O)C2)C1
| 11.479975
| 11.479975
| 0.133321
| -0.609525
| 0.658072
| 28.130435
| 314.349
| 296.205
| 314.149124
| 120
| 0
| 0.229143
| -0.369231
| 0.369231
| 0.229143
| 1.26087
| 1.913043
| 2.565217
| 16.159452
| 9.517826
| 2.528501
| -2.574957
| 2.560263
| -2.589356
| 5.956952
| -0.129396
| 2.419198
| 1.432815
| 668.789829
| 16.449383
| 12.580423
| 12.580423
| 10.993932
| 7.549139
| 7.549139
| 6.430643
| 6.430643
| 4.562534
| 4.562534
| 3.664419
| 3.664419
| -2.69
| 98,325.884936
| 15.215118
| 5.834581
| 3.232141
| 133.028639
| 16.367245
| 12.490043
| 11.511791
| 11.814359
| 0
| 0
| 9.589074
| 9.967957
| 5.261892
| 0
| 0
| 31.098277
| 24.477369
| 0
| 9.589074
| 17.632222
| 5.261892
| 15.284746
| 11.148658
| 44.18779
| 5.316789
| 18.087615
| 0
| 6.069221
| 16.367245
| 5.817863
| 0
| 0
| 33.865998
| 9.589074
| 16.746103
| 37.798036
| 12.393687
| 0
| 0
| 0
| 133.79
| 5.90718
| 9.589074
| 0
| 29.826673
| 11.511791
| 25.683286
| 6.196844
| 6.196844
| 6.069221
| 20.601534
| 10.995559
| 0
| 0
| 30.284356
| 15.084148
| 5.557942
| -0.382623
| 2.432747
| 6.606764
| 0
| 0
| 0.533333
| 23
| 4
| 8
| 2
| 0
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 6
| 3
| 8
| 1
| 5
| 2
| 0
| 2
| 1
| 0
| 3.859732
| 3
| 0.06298
| 80.8008
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCOc1ccc(CN2C(=O)[C@@H](CC(=O)NC)SC2=Nc2ccc(OC)nc2)cc1OC
| 13.13894
| 13.13894
| 0.072402
| -0.551388
| 0.616375
| 16.875
| 458.54
| 432.332
| 458.162391
| 170
| 0
| 0.242497
| -0.492858
| 0.492858
| 0.242497
| 1.21875
| 2.03125
| 2.65625
| 32.166722
| 10.146731
| 2.387761
| -2.178094
| 2.342942
| -2.333177
| 8.151738
| -0.129073
| 3.087336
| 1.899541
| 996.315737
| 23.087211
| 18.453903
| 19.270399
| 15.481427
| 10.056609
| 10.936262
| 6.779538
| 7.949424
| 4.692848
| 5.868159
| 3.07851
| 4.235632
| -3.27
| 15,867,944.303338
| 23.39431
| 10.851306
| 5.498611
| 190.708486
| 19.527377
| 5.249938
| 16.666675
| 17.694348
| 0
| 0
| 14.488984
| 9.976383
| 0
| 0
| 17.828252
| 30.68629
| 19.534861
| 39.255463
| 23.799663
| 34.431282
| 0
| 15.200677
| 4.992405
| 25.139253
| 27.874149
| 42.09213
| 0
| 17.379012
| 19.527377
| 5.687386
| 17.379012
| 11.761885
| 59.989987
| 16.133831
| 0
| 18.90801
| 41.521084
| 0
| 0
| 0
| 102.35
| 5.249938
| 9.589074
| 0
| 24.779937
| 34.840932
| 5.563451
| 18.871682
| 37.386957
| 25.122838
| 15.293172
| 14.210589
| 16.079133
| 1.266418
| 35.401597
| 2.522246
| 1.427194
| 1.317106
| 8.987884
| 1.642875
| 2.697344
| 4.658202
| 0.363636
| 32
| 1
| 9
| 0
| 1
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 8
| 1
| 10
| 2
| 9
| 0
| 1
| 1
| 0
| 0
| 7.933088
| 3
| 2.7653
| 122.6597
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1cc(CNC(=O)Nc2ccc(F)c(C#N)c2)ccc1S(N)(=O)=O
| 13.228565
| 13.228565
| 0.024117
| -3.789067
| 0.768651
| 10.8
| 362.386
| 347.266
| 362.08489
| 130
| 0
| 0.319003
| -0.333791
| 0.333791
| 0.319003
| 1.28
| 2
| 2.6
| 32.233117
| 10.132632
| 2.11675
| -2.097952
| 2.157548
| -2.279006
| 7.888123
| 0.251476
| 2.532811
| 2.009201
| 967.830501
| 18.61252
| 13.20673
| 14.023226
| 11.701727
| 7.073047
| 8.619367
| 5.258965
| 6.78881
| 3.34362
| 4.414729
| 2.187034
| 2.952463
| -2.96
| 244,796.214267
| 18.379687
| 7.292259
| 4.757639
| 143.868294
| 10.633577
| 11.886442
| 0
| 10.023291
| 0
| 6.031115
| 0
| 22.741723
| 5.261892
| 0
| 12.132734
| 42.316108
| 12.232143
| 10.458935
| 17.602749
| 21.741792
| 5.261892
| 5.316789
| 5.138974
| 18.363977
| 5.316789
| 58.905778
| 0
| 6.069221
| 15.772551
| 14.872339
| 0
| 0
| 14.448911
| 16.568048
| 24.072071
| 16.690354
| 41.293686
| 0
| 0
| 0
| 125.08
| 21.871627
| 17.602749
| 0
| 22.691078
| 11.126903
| 6.066367
| 18.199101
| 25.125693
| 0
| 10.633577
| 10.400865
| 35.94652
| 0
| 11.890808
| 18.915728
| 1.249524
| -0.667704
| 9.292363
| 0
| 1.745162
| -3.789067
| 0.125
| 25
| 4
| 7
| 0
| 0
| 0
| 2
| 2
| 0
| 2
| 0
| 0
| 4
| 3
| 9
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 5.361177
| 2
| 1.9749
| 89.5256
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 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
| 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
|
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)c3cncc4cnccc34)C2)C1
| 13.193417
| 13.193417
| 0.055774
| -0.479919
| 0.552316
| 21.655172
| 412.515
| 388.323
| 412.156912
| 152
| 0
| 0.255656
| -0.369386
| 0.369386
| 0.255656
| 1.206897
| 2.034483
| 2.896552
| 32.166492
| 10.003405
| 2.449775
| -2.399442
| 2.3101
| -2.551682
| 7.995871
| -0.145412
| 3.15613
| 1.454904
| 931.787089
| 20.269374
| 16.24991
| 17.066407
| 14.116922
| 9.692062
| 10.846763
| 7.41115
| 8.441407
| 5.45571
| 6.37819
| 4.000739
| 4.642451
| -2.45
| 6,022,451.960809
| 19.848668
| 8.505401
| 4.133509
| 173.674713
| 14.536682
| 5.601051
| 0
| 5.90718
| 5.90718
| 0
| 19.557031
| 0
| 0
| 18.340821
| 6.07602
| 12.487189
| 54.402189
| 31.0127
| 14.325937
| 34.348693
| 0
| 19.767777
| 0
| 12.021872
| 44.291615
| 49.072149
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 81.474802
| 9.5314
| 0
| 16.77881
| 43.508697
| 0
| 10.772448
| 0
| 75.63
| 5.601051
| 9.589074
| 0
| 11.814359
| 44.102213
| 22.946124
| 0
| 42.625279
| 15.866187
| 16.546893
| 4.736863
| 6.099853
| 1.56312
| 37.700949
| 1.691234
| 0.09556
| 1.271536
| 1.84178
| 9.247645
| 6.404988
| 0
| 0.428571
| 29
| 0
| 7
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 1
| 0
| 6
| 0
| 8
| 4
| 5
| 0
| 2
| 2
| 1
| 0
| 5.821409
| 4
| 1.9925
| 112.8435
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
|
1
|
CN(C)C(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
| 12.818041
| 12.818041
| 0.43546
| -1.281221
| 0.814097
| 16.461538
| 371.824
| 353.68
| 371.103669
| 134
| 0
| 0.411175
| -0.41365
| 0.41365
| 0.411175
| 1.192308
| 1.884615
| 2.538462
| 35.495692
| 10.002032
| 2.326224
| -2.209339
| 2.300101
| -2.391309
| 6.315831
| -0.125973
| 2.72517
| 2.174149
| 880.853013
| 18.844571
| 14.640503
| 15.396431
| 12.379918
| 7.968716
| 8.346681
| 6.033003
| 6.469439
| 3.988087
| 4.223184
| 2.620533
| 2.792636
| -2.86
| 704,848.778055
| 17.946842
| 7.173049
| 3.410792
| 156.192106
| 14.536682
| 0
| 0
| 0
| 12.135081
| 6.09324
| 4.794537
| 9.786942
| 0
| 0
| 41.932775
| 18.199101
| 37.292552
| 11.399071
| 14.325937
| 35.000431
| 0
| 4.89991
| 4.992405
| 6.227901
| 26.042926
| 64.680473
| 0
| 0
| 4.89991
| 10.481923
| 0
| 11.60094
| 49.982932
| 9.5314
| 0
| 11.126903
| 53.523341
| 5.022633
| 0
| 0
| 62.21
| 18.228321
| 9.589074
| 0
| 0
| 21.985156
| 5.563451
| 9.799819
| 39.342117
| 30.331835
| 4.992405
| 16.337803
| 5.303928
| 6.178611
| 31.964649
| 0.524969
| 2.676604
| -0.43546
| 14.610314
| -1.92298
| 0
| 4.710477
| 0.210526
| 26
| 0
| 6
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 1
| 0
| 4
| 0
| 7
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 4.951291
| 3
| 3.1781
| 100.899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
| 16.916077
| 16.916077
| 0.029418
| -2.259871
| 0.682385
| 52.333333
| 444.515
| 417.299
| 444.158215
| 166
| 0
| 0.223347
| -0.389712
| 0.389712
| 0.223347
| 1.3
| 1.966667
| 2.6
| 32.166641
| 9.442859
| 2.761905
| -2.625297
| 2.707829
| -2.699073
| 8.132378
| -0.220594
| 2.875457
| 1.843232
| 861.32071
| 22.275656
| 17.200295
| 18.016791
| 13.873917
| 10.294203
| 11.279801
| 9.803432
| 10.681115
| 8.706926
| 9.389424
| 7.134346
| 7.887836
| -1.12
| 3,517,345.317042
| 22.087477
| 6.688413
| 2.385164
| 177.531733
| 10.213055
| 17.779349
| 11.452005
| 5.115277
| 0
| 0
| 9.589074
| 13.171245
| 0
| 0
| 31.685379
| 55.747159
| 16.747887
| 6.103966
| 32.973374
| 22.660407
| 0
| 0
| 28.583699
| 63.579129
| 6.006623
| 23.801165
| 0
| 0
| 0
| 13.171245
| 0
| 11.761885
| 50.663652
| 9.589074
| 28.583699
| 40.033676
| 23.801165
| 0
| 0
| 0
| 74.6
| 69.034296
| 24.192544
| 8.78083
| 24.835569
| 11.761885
| 6.07602
| 19.075777
| 13.847474
| 0
| 0
| 0
| 45.085775
| 0.370513
| 24.572947
| 21.851565
| -6.910605
| -2.570815
| -0.994798
| 0.306299
| 4.789117
| 0
| 0.727273
| 30
| 2
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 9
| 0
| 5
| 2
| 8
| 0
| 2
| 3
| 0
| 3
| 0
| 0
| 4.924339
| 4
| 3.4691
| 106.7036
| 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
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C[C@@H](C(=O)N1CCC2(CCN(CC(N)=O)CC2)C1)c1ccccc1
| 12.995869
| 12.995869
| 0.150593
| -0.271944
| 0.830008
| 21.2
| 341.455
| 314.239
| 341.210327
| 134
| 0
| 0.233462
| -0.368562
| 0.368562
| 0.233462
| 1.16
| 1.8
| 2.4
| 16.154362
| 9.775083
| 2.425288
| -2.385025
| 2.408008
| -2.448382
| 5.855667
| -0.130781
| 3.022649
| 1.615928
| 635.601168
| 17.863597
| 14.693687
| 14.693687
| 12.027606
| 8.999052
| 8.999052
| 7.37631
| 7.37631
| 5.706605
| 5.706605
| 4.173766
| 4.173766
| -2.14
| 584,169.208009
| 17.675605
| 7.397044
| 3.926486
| 149.02193
| 10.633577
| 0
| 0
| 11.814359
| 0
| 0
| 14.488984
| 0
| 0
| 6.578936
| 36.407855
| 43.33042
| 13.089513
| 12.462662
| 9.589074
| 11.814359
| 0
| 9.799819
| 11.148658
| 25.180371
| 32.723782
| 48.550243
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 54.337961
| 9.589074
| 5.41499
| 30.743822
| 42.986791
| 0
| 0
| 0
| 66.64
| 0
| 9.589074
| 0
| 23.147256
| 6.544756
| 51.004942
| 0
| 6.07602
| 35.231745
| 11.478845
| 5.733667
| 0
| 0
| 28.201249
| 0
| 6.49138
| -0.389071
| 9.841004
| 4.83555
| 7.60322
| 0
| 0.5
| 25
| 2
| 5
| 0
| 2
| 2
| 2
| 1
| 0
| 1
| 1
| 0
| 3
| 1
| 5
| 2
| 5
| 0
| 2
| 2
| 1
| 0
| 5.229889
| 3
| 1.756
| 97.8784
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#Cc1cccc(CNC(=O)Nc2cnn(CCCC)c2C)c1
| 12.016193
| 12.016193
| 0.255322
| -0.255322
| 0.80435
| 10.130435
| 310.401
| 288.225
| 310.179361
| 120
| 0
| 0.319102
| -0.333789
| 0.333789
| 0.319102
| 1.434783
| 2.26087
| 3
| 16.161448
| 10.127265
| 2.088793
| -2.082132
| 2.138085
| -2.279355
| 5.891282
| 0.251468
| 2.911361
| 1.895371
| 712.051932
| 16.65649
| 13.595204
| 13.595204
| 11.13456
| 7.765089
| 7.765089
| 5.372743
| 5.372743
| 3.621568
| 3.621568
| 2.222456
| 2.222456
| -2.74
| 181,703.874797
| 16.627444
| 8.041064
| 4.615016
| 136.640682
| 10.633577
| 0
| 0
| 0
| 0
| 6.031115
| 4.681803
| 4.794537
| 5.098682
| 6.42335
| 31.397727
| 31.040744
| 18.652964
| 17.578158
| 4.794537
| 11.718501
| 0
| 15.097273
| 0
| 39.77863
| 5.316789
| 47.283143
| 0
| 12.343784
| 10.633577
| 10.481923
| 0
| 0
| 15.811599
| 13.089513
| 19.267521
| 36.586211
| 30.462312
| 0
| 0
| 0
| 58.95
| 0
| 4.794537
| 0
| 6.031115
| 6.544756
| 41.894617
| 0
| 6.196844
| 35.871008
| 28.576431
| 6.42335
| 1.912206
| 0
| 12.016193
| 9.954174
| 3.460763
| 2.582412
| 7.29339
| 9.235058
| 5.379138
| 0
| 0.333333
| 23
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 1
| 2
| 0
| 0
| 3
| 2
| 5
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 5.813145
| 2
| 3.29462
| 92.1074
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
|
0
|
CO[C@@H]1COCC[C@H]1CC(=O)Nc1cccc(OC(F)(F)F)c1C#N
| 12.398238
| 12.398238
| 0.032152
| -4.928556
| 0.875431
| 20.6
| 358.316
| 341.18
| 358.114042
| 136
| 0
| 0.572642
| -0.404292
| 0.572642
| 0.404292
| 1.48
| 2.24
| 2.88
| 19.422447
| 9.929329
| 2.327756
| -2.295191
| 2.308198
| -2.35832
| 5.924027
| -0.274256
| 2.538227
| 2.098098
| 657.760405
| 18.449383
| 13.429279
| 13.429279
| 11.835848
| 7.529875
| 7.529875
| 5.48844
| 5.48844
| 3.829018
| 3.829018
| 2.649887
| 2.649887
| -2.31
| 276,275.807285
| 19.020568
| 8.180475
| 5.338126
| 142.016199
| 19.527377
| 17.382185
| 0
| 5.90718
| 0
| 6.362359
| 4.794537
| 0
| 5.261892
| 13.171245
| 6.066367
| 24.471462
| 20.137501
| 18.398235
| 32.176371
| 11.594566
| 5.261892
| 0
| 5.917906
| 25.307968
| 25.64035
| 23.762553
| 0
| 11.818733
| 10.053652
| 18.858631
| 5.749512
| 0
| 38.697066
| 14.268263
| 17.249019
| 18.405095
| 18.199101
| 0
| 0
| 0
| 80.58
| 18.01905
| 17.965782
| 0
| 29.693532
| 19.634586
| 6.066367
| 19.242532
| 6.069221
| 0
| 10.053652
| 14.735617
| 51.565012
| 0
| 12.226913
| 11.599762
| -0.417852
| -1.150799
| 5.25882
| -4.414143
| 0.891825
| 1.523796
| 0.5
| 25
| 1
| 6
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 5
| 1
| 9
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 6.223891
| 2
| 2.83698
| 80.8097
| 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
| 3
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCOC[C@@H]1c2c(ncn2C)CCN1C(=S)Nc1sc2c(c1C(=O)OCC)CCCC2
| 12.815255
| 12.815255
| 0.06312
| -0.267934
| 0.281144
| 17.4375
| 474.652
| 444.412
| 474.175933
| 172
| 0
| 0.340935
| -0.462306
| 0.462306
| 0.340935
| 1.40625
| 2.21875
| 3
| 32.133606
| 9.953496
| 2.337555
| -2.371469
| 2.391866
| -2.444309
| 7.80086
| 0.052629
| 3.339546
| 1.612223
| 1,013.293986
| 22.664561
| 18.686001
| 20.318994
| 15.545244
| 11.126692
| 12.351436
| 8.038379
| 9.530249
| 5.987408
| 7.531213
| 4.555067
| 6.216685
| -2.23
| 23,828,692.747086
| 22.945931
| 10.142777
| 4.463853
| 197.962538
| 24.257524
| 5.001082
| 5.112437
| 0
| 0
| 5.969305
| 0
| 9.778516
| 0
| 17.915722
| 6.07602
| 50.388349
| 24.890397
| 49.141114
| 14.268263
| 39.637483
| 0
| 14.450988
| 7.047672
| 45.069686
| 31.682191
| 46.374182
| 0
| 0
| 5.316789
| 5.001082
| 0
| 23.554659
| 51.898132
| 35.783863
| 0
| 57.993665
| 18.982276
| 0
| 0
| 0
| 68.62
| 0
| 4.794537
| 0
| 12.011146
| 30.496534
| 60.601254
| 4.877147
| 17.412806
| 24.865829
| 21.779613
| 21.691599
| 13.264523
| 7.507043
| 20.782967
| 4.79367
| 3.979747
| -0.267934
| -0.06312
| 8.555583
| 7.615686
| 1.998503
| 0.521739
| 32
| 1
| 7
| 1
| 1
| 2
| 0
| 0
| 2
| 2
| 1
| 0
| 7
| 1
| 9
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 7.272983
| 4
| 4.0359
| 130.5132
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
|
1
|
OCCOc1ccccc1
| 8.402571
| 8.402571
| 0.064379
| 0.064379
| 0.676273
| 9.3
| 138.166
| 128.086
| 138.06808
| 54
| 0
| 0.118918
| -0.491207
| 0.491207
| 0.118918
| 1.2
| 1.9
| 2.5
| 16.486503
| 10.33837
| 1.864645
| -2.00781
| 2.064793
| -2.003014
| 5.202081
| 0.201121
| 2.029574
| 2.426522
| 171.872282
| 7.234205
| 5.656427
| 5.656427
| 4.931852
| 3.219711
| 3.219711
| 1.885121
| 1.885121
| 1.103221
| 1.103221
| 0.680215
| 0.680215
| -1.02
| 251.667162
| 7.091359
| 3.903486
| 2.070395
| 60.069066
| 9.84339
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 12.132734
| 0
| 6.606882
| 9.84339
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 30.331835
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 18.320291
| 0
| 0
| 0
| 30.331835
| 0
| 0
| 0
| 29.46
| 0
| 0
| 0
| 6.606882
| 6.606882
| 5.749512
| 0
| 0
| 30.331835
| 0
| 9.84339
| 5.105139
| 0
| 0
| 8.402571
| 0
| 0.802361
| 9.427124
| 0
| 0.429472
| 0
| 0.25
| 10
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 1
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 2.768102
| 1
| 1.0577
| 39.0228
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCOC[C@@H](NCc1ccc2ncccc2c1)C(=O)O
| 11.148975
| 11.148975
| 0.107629
| -0.92915
| 0.573309
| 12.190476
| 286.331
| 268.187
| 286.131742
| 110
| 0
| 0.322617
| -0.480015
| 0.480015
| 0.322617
| 1.47619
| 2.333333
| 3.095238
| 16.47701
| 10.114009
| 2.160938
| -2.141207
| 2.127887
| -2.397005
| 5.785625
| -0.140609
| 2.498685
| 1.975723
| 627.703128
| 15.07914
| 11.658153
| 11.658153
| 10.202709
| 6.689464
| 6.689464
| 4.628312
| 4.628312
| 3.038314
| 3.038314
| 1.962842
| 1.962842
| -2.24
| 62,364.673391
| 15.154614
| 7.517947
| 4.37315
| 122.816871
| 9.84339
| 6.041841
| 0
| 0
| 0
| 5.969305
| 15.095304
| 0
| 0
| 6.578936
| 18.208754
| 23.762553
| 18.127824
| 18.730465
| 14.637928
| 16.87223
| 0
| 10.300767
| 0
| 12.586597
| 13.213764
| 54.747086
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 35.315416
| 16.076157
| 0
| 5.563451
| 49.183635
| 0
| 10.902925
| 0
| 71.45
| 12.011146
| 4.794537
| 0
| 6.606882
| 13.151638
| 16.466376
| 0
| 12.272864
| 30.331835
| 16.879703
| 9.84339
| 5.193523
| 0
| 15.400745
| 13.157734
| 1.926687
| -0.92915
| 8.978522
| 3.340181
| 4.431758
| 0
| 0.25
| 21
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 4
| 2
| 5
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 5.425314
| 2
| 1.9802
| 81.0225
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCCN1CC[C@H](NC(=O)c2coc(C3CCCC3)n2)[C@H]1CC
| 12.542761
| 12.542761
| 0.099984
| -0.099984
| 0.7771
| 25.208333
| 331.46
| 302.228
| 331.225977
| 132
| 0
| 0.273014
| -0.447831
| 0.447831
| 0.273014
| 1.458333
| 2.25
| 2.958333
| 16.343513
| 10.065255
| 2.33654
| -2.266378
| 2.330003
| -2.444913
| 5.917585
| 0.091881
| 3.317435
| 1.584964
| 562.713061
| 16.940947
| 14.668743
| 14.668743
| 11.723877
| 9.337774
| 9.337774
| 7.009909
| 7.009909
| 5.474999
| 5.474999
| 4.157915
| 4.157915
| -1.62
| 512,553.584901
| 17.211078
| 7.969726
| 3.716916
| 144.054407
| 9.73394
| 6.263163
| 11.584652
| 0
| 5.90718
| 0
| 9.694447
| 4.983979
| 0
| 6.578936
| 25.841401
| 32.104108
| 31.091101
| 0
| 9.211688
| 5.90718
| 0
| 15.200677
| 0
| 69.871076
| 13.089513
| 30.502771
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.964262
| 0
| 0
| 74.166584
| 23.33527
| 0
| 0
| 0
| 58.37
| 0
| 4.794537
| 0
| 11.949021
| 17.653675
| 51.084345
| 19.104806
| 0
| 6.07602
| 28.70335
| 4.417151
| 5.568152
| 0
| 19.448628
| 3.17756
| 0.427125
| 1.038478
| 0.591712
| 11.214864
| 8.03348
| 0
| 0.684211
| 24
| 1
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 2
| 0
| 4
| 1
| 5
| 2
| 7
| 1
| 1
| 2
| 0
| 0
| 5.715316
| 3
| 3.491
| 94.0492
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COc1cc(Cn2c(C3CCC3)nnc2N2CC[C@@](F)(C#N)C2)cc(Cl)c1OC
| 14.505665
| 14.505665
| 0.001002
| -1.847168
| 0.710036
| 21.689655
| 419.888
| 396.704
| 419.152431
| 154
| 0
| 0.227209
| -0.492799
| 0.492799
| 0.227209
| 1.310345
| 2.103448
| 2.689655
| 35.495692
| 9.84556
| 2.40699
| -2.264383
| 2.395726
| -2.29611
| 6.319455
| 0.270385
| 3.244806
| 1.700637
| 955.078695
| 20.595647
| 16.490292
| 17.246221
| 13.974807
| 9.663566
| 10.04153
| 7.633986
| 8.041186
| 5.766915
| 6.047666
| 3.940495
| 4.250923
| -2.53
| 3,761,378.973961
| 19.772044
| 7.711922
| 3.595109
| 173.531327
| 14.373636
| 11.893626
| 11.499024
| 11.617099
| 0
| 0
| 4.5671
| 4.390415
| 5.261892
| 10.197364
| 18.021762
| 30.537829
| 18.883484
| 32.331741
| 13.864141
| 17.549279
| 5.261892
| 14.764463
| 0
| 43.814709
| 32.209018
| 28.543223
| 0
| 17.568245
| 14.373636
| 10.338754
| 11.499024
| 11.60094
| 47.742331
| 6.544756
| 11.331113
| 42.989049
| 12.132734
| 5.022633
| 0
| 0
| 76.2
| 5.66876
| 4.390415
| 0
| 12.965578
| 41.477415
| 24.229499
| 6.420822
| 25.188726
| 16.699834
| 10.197364
| 26.336557
| 27.253862
| 6.375926
| 1.806298
| 18.389504
| -0.944145
| 2.859963
| 5.484745
| 3.462528
| 0.897936
| 3.107827
| 0.55
| 29
| 0
| 7
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 1
| 0
| 7
| 0
| 9
| 2
| 6
| 1
| 1
| 2
| 0
| 0
| 5.257947
| 4
| 3.70648
| 106.554
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
NC[C@@H](O)c1ccc(O)cc1
| 9.213519
| 9.213519
| 0.192566
| -0.629074
| 0.575228
| 12.909091
| 153.181
| 142.093
| 153.078979
| 60
| 0
| 0.115098
| -0.507967
| 0.507967
| 0.115098
| 1.272727
| 1.818182
| 2.272727
| 16.267552
| 10.109425
| 2.024045
| -2.061047
| 2.14625
| -2.104957
| 5.26738
| 0.186434
| 2.045606
| 2.805745
| 220.038597
| 8.267585
| 6.065636
| 6.065636
| 5.236382
| 3.408345
| 3.408345
| 2.343032
| 2.343032
| 1.501122
| 1.501122
| 0.832554
| 0.832554
| -1.06
| 335.47939
| 8.040604
| 3.365968
| 1.929102
| 65.089646
| 15.946722
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 6.544756
| 6.103966
| 10.213055
| 0
| 0
| 0
| 5.733667
| 6.103966
| 6.544756
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 16.757811
| 0
| 0
| 11.667418
| 24.265468
| 0
| 0
| 0
| 66.48
| 6.103966
| 5.106527
| 0
| 12.294268
| 0
| 5.563451
| 12.132734
| 12.132734
| 0
| 0
| 10.840195
| 0
| 0
| 0
| 18.11179
| 5.956739
| 0.192566
| 6.335463
| -0.629074
| 0.199182
| 0
| 0.25
| 11
| 4
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 3
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2.460401
| 1
| 0.3843
| 42.121
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N(C)CCC#N)ccc1F
| 13.472593
| 13.472593
| 0.049109
| -4.107355
| 0.622189
| 11.83871
| 447.488
| 425.312
| 447.12642
| 164
| 0
| 0.340552
| -0.448901
| 0.448901
| 0.340552
| 1.258065
| 1.935484
| 2.580645
| 32.233272
| 10.161014
| 2.246856
| -2.20667
| 2.224414
| -2.375647
| 7.923417
| -0.137897
| 2.727096
| 2.20957
| 1,128.075397
| 23.181434
| 17.254897
| 18.071394
| 14.562586
| 9.274256
| 10.75742
| 6.777517
| 8.459919
| 4.397833
| 5.761011
| 2.650845
| 3.81533
| -3.45
| 4,330,813.252907
| 23.825303
| 10.03932
| 6.021576
| 179.838153
| 9.636773
| 5.817221
| 6.103966
| 0
| 15.930471
| 5.969305
| 9.516632
| 17.602749
| 5.261892
| 0
| 12.132734
| 49.742761
| 13.592428
| 28.636364
| 27.134149
| 27.587162
| 5.261892
| 4.89991
| 0
| 31.267746
| 18.314523
| 59.408693
| 0
| 6.069221
| 4.722095
| 10.077801
| 0
| 0
| 44.890587
| 19.554691
| 24.072071
| 29.265999
| 47.360053
| 0
| 0
| 0
| 116.57
| 33.820963
| 22.397286
| 0
| 34.675351
| 0
| 12.132734
| 56.126891
| 0
| 6.069221
| 4.722095
| 9.998755
| 46.346143
| 0
| 25.980642
| 8.616109
| 0.01354
| -1.937139
| 11.017329
| -1.003033
| 3.007525
| -2.62445
| 0.285714
| 31
| 1
| 8
| 0
| 0
| 0
| 1
| 2
| 0
| 2
| 1
| 0
| 6
| 1
| 10
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 7.715801
| 2
| 2.8523
| 111.132
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCCCN[C@H]1CC[C@H](NC(=O)c2ccc(C(N)=O)nc2)CC1
| 12.22722
| 12.22722
| 0.151933
| -0.596416
| 0.499774
| 20.333333
| 330.432
| 304.224
| 330.205576
| 130
| 0
| 0.266793
| -0.36426
| 0.36426
| 0.266793
| 1.25
| 1.958333
| 2.541667
| 16.150699
| 9.9062
| 2.220525
| -2.294197
| 2.188298
| -2.419837
| 5.954035
| 0.092124
| 2.599251
| 1.734088
| 562.886422
| 17.363597
| 13.962016
| 13.962016
| 11.596555
| 8.508481
| 8.508481
| 6.203402
| 6.203402
| 4.358558
| 4.358558
| 2.937122
| 2.937122
| -2.21
| 253,354.239363
| 18.13333
| 9.174979
| 5.454764
| 142.462524
| 16.367245
| 5.693928
| 0
| 0
| 11.814359
| 0
| 14.573053
| 0
| 0
| 6.578936
| 6.07602
| 57.20242
| 18.280525
| 5.563451
| 9.589074
| 11.814359
| 0
| 15.617556
| 5.733667
| 50.608611
| 6.544756
| 42.241913
| 0
| 0
| 16.367245
| 0
| 0
| 0
| 35.426776
| 0
| 0
| 59.371384
| 30.984533
| 0
| 0
| 0
| 97.11
| 5.90718
| 9.589074
| 0
| 17.642949
| 11.605292
| 45.069686
| 12.263211
| 6.066367
| 6.07602
| 22.196491
| 5.733667
| 0
| 0
| 27.117605
| 6.609143
| 5.751459
| -0.748349
| 3.787329
| 9.57116
| 4.744987
| 0
| 0.5
| 24
| 4
| 6
| 1
| 0
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 4
| 3
| 6
| 1
| 8
| 1
| 0
| 1
| 0
| 0
| 6.932205
| 2
| 1.7773
| 93.6988
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
0
|
N#CC1(c2ccc(N3C[C@H]4NCc5ccccc5[C@@H]4C3)nc2)CCC1
| 9.507539
| 9.507539
| 0.272795
| -0.272795
| 0.919166
| 26.28
| 330.435
| 308.259
| 330.184447
| 126
| 0
| 0.128058
| -0.354361
| 0.354361
| 0.128058
| 1.16
| 2.04
| 2.76
| 15.241467
| 9.658806
| 2.401086
| -2.350233
| 2.430334
| -2.386482
| 5.475013
| 0.323094
| 3.065944
| 1.382787
| 831.719709
| 16.85516
| 14.280434
| 14.280434
| 12.288755
| 9.229578
| 9.229578
| 7.65022
| 7.65022
| 6.374708
| 6.374708
| 4.662365
| 4.662365
| -2.38
| 1,045,217.012536
| 14.920655
| 5.571257
| 2.264758
| 148.042349
| 10.216698
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 5.261892
| 0
| 30.331835
| 42.019186
| 37.79086
| 11.484212
| 0
| 5.817863
| 5.261892
| 10.300767
| 0
| 43.181959
| 17.989423
| 59.2854
| 0
| 6.069221
| 10.216698
| 5.817863
| 0
| 0
| 24.115332
| 11.959747
| 11.331113
| 41.870725
| 42.595046
| 0
| 0
| 0
| 51.95
| 0
| 5.261892
| 0
| 5.41499
| 11.959747
| 50.278048
| 11.126903
| 0
| 6.196844
| 52.684122
| 4.983979
| 0
| 0
| 7.100469
| 13.195045
| 3.730175
| 1.56329
| 16.011695
| 5.022941
| 2.959718
| 0
| 0.428571
| 25
| 1
| 4
| 1
| 2
| 3
| 0
| 1
| 1
| 2
| 2
| 0
| 4
| 1
| 4
| 3
| 2
| 1
| 1
| 2
| 0
| 0
| 3.325072
| 5
| 3.10248
| 97.4027
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
| 12.516655
| 12.516655
| 0.312546
| -0.961753
| 0.816249
| 18.666667
| 291.391
| 266.191
| 291.183444
| 116
| 0
| 0.315918
| -0.463782
| 0.463782
| 0.315918
| 1.285714
| 1.904762
| 2.47619
| 16.535439
| 9.805333
| 2.447493
| -2.310291
| 2.414633
| -2.391627
| 5.795599
| -0.152396
| 2.86834
| 2.14156
| 452.362842
| 15.294682
| 12.917666
| 12.917666
| 10.027493
| 7.615001
| 7.615001
| 6.125152
| 6.125152
| 4.158166
| 4.158166
| 2.999237
| 2.999237
| -1.39
| 61,600.474676
| 15.988744
| 7.050653
| 4.048943
| 126.26907
| 14.7433
| 12.524788
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 43.173479
| 32.500439
| 6.544756
| 5.601051
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 37.202243
| 27.246982
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 48.823776
| 9.5314
| 0
| 37.164644
| 30.331835
| 0
| 0
| 0
| 49.77
| 11.518957
| 9.901065
| 0
| 5.969305
| 25.993282
| 18.405095
| 0
| 0
| 49.327089
| 0
| 4.736863
| 5.406422
| 0
| 14.484003
| 10.872142
| -0.117537
| -0.892766
| 9.500444
| 3.250303
| 1.038616
| 3.875039
| 0.588235
| 21
| 1
| 4
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 4
| 1
| 4
| 0
| 6
| 1
| 0
| 1
| 0
| 1
| 5.368147
| 2
| 2.1801
| 82.1138
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
| 10.246307
| 10.246307
| 0.079419
| -0.079419
| 0.436096
| 45.333333
| 414.718
| 364.318
| 414.386166
| 172
| 0
| 0.05774
| -0.392797
| 0.392797
| 0.05774
| 1
| 1.766667
| 2.466667
| 16.265947
| 9.466333
| 2.585612
| -2.580868
| 2.669078
| -2.504066
| 5.249885
| -0.057491
| 3.056125
| 1.473146
| 634.274837
| 21.681434
| 20.921541
| 20.921541
| 14.20238
| 13.578533
| 13.578533
| 12.851311
| 12.851311
| 11.298127
| 11.298127
| 9.304
| 9.304
| -0.3
| 5,568,103.988926
| 22.878352
| 8.566936
| 3.736229
| 187.038936
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.033191
| 110.042718
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 52.255323
| 118.275427
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 52.255323
| 112.171461
| 11.649125
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 10.829981
| 54.266986
| 57.787395
| 5.573105
| 0
| 47.618443
| 0
| 0
| 0
| 0
| 10.246307
| 2.58587
| 6.307361
| 0
| 17.101686
| 15.092109
| 0
| 0.931034
| 30
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 9
| 0
| 1
| 1
| 1
| 0
| 6
| 3
| 0
| 3
| 0
| 0
| 6.533246
| 4
| 8.0248
| 128.2168
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| 13.89851
| 13.89851
| 0.060571
| -5.025739
| 0.31295
| 15.243902
| 578.601
| 546.345
| 578.248031
| 220
| 0
| 0.415936
| -0.354035
| 0.415936
| 0.354035
| 0.829268
| 1.365854
| 1.902439
| 19.417135
| 9.80851
| 2.410492
| -2.345135
| 2.409032
| -2.446357
| 6.030168
| -0.143056
| 2.911388
| 1.793252
| 1,392.959356
| 30.327698
| 23.489469
| 23.489469
| 18.996074
| 13.075408
| 13.075408
| 10.948622
| 10.948622
| 7.641013
| 7.641013
| 4.971619
| 4.971619
| -3.6
| 550,565,314.052934
| 30.36069
| 10.998569
| 6.34401
| 234.937891
| 14.699729
| 5.817863
| 0
| 5.90718
| 0
| 12.352597
| 4.794537
| 4.983979
| 26.34249
| 0
| 24.265468
| 68.774706
| 38.790149
| 28.426123
| 31.137027
| 17.412429
| 0
| 9.883888
| 0
| 38.538799
| 50.074189
| 76.981586
| 0
| 11.126903
| 9.799819
| 37.847739
| 0
| 0
| 56.065438
| 22.562125
| 6.923737
| 36.10128
| 54.72778
| 0
| 11.126903
| 0
| 39.68
| 40.365122
| 31.137027
| 0
| 6.066367
| 29.201435
| 37.305929
| 31.9919
| 0
| 44.303245
| 14.783798
| 0
| 81.374795
| 0
| 24.114289
| 0
| -2.245126
| 0.029482
| 10.711068
| -8.513098
| 7.784851
| 3.493739
| 0.4
| 41
| 0
| 5
| 0
| 1
| 1
| 1
| 2
| 1
| 3
| 0
| 0
| 4
| 0
| 11
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 8.144491
| 4
| 6.78702
| 147.002
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
| 11.967904
| 11.967904
| 0.109249
| -1.860998
| 0.159146
| 21.555556
| 616.587
| 588.363
| 616.191776
| 232
| 0
| 0.337403
| -0.479243
| 0.479243
| 0.337403
| 0.911111
| 1.644444
| 2.333333
| 16.567763
| 9.964188
| 2.484174
| -2.381718
| 2.352843
| -2.575753
| 6.0112
| -0.248517
| 3.652288
| 1.337008
| 1,871.594669
| 31.827334
| 23.704161
| 23.704161
| 21.68878
| 13.935733
| 13.935733
| 10.338824
| 10.338824
| 7.574535
| 7.574535
| 5.434862
| 5.434862
| -5.22
| 16,940,922,139.347803
| 29.83405
| 12.048378
| 5.37642
| 254.07146
| 35.006363
| 18.311899
| 18.156272
| 0
| 6.010465
| 11.938611
| 4.5671
| 9.589074
| 9.665781
| 5.098682
| 54.597304
| 46.173596
| 5.563451
| 29.748491
| 44.595437
| 22.972012
| 0
| 29.758333
| 0
| 44.11226
| 6.606882
| 77.856941
| 0
| 28.525224
| 4.736863
| 0
| 6.010465
| 0
| 98.252328
| 16.076157
| 0
| 29.073079
| 66.730038
| 0
| 33.54816
| 0
| 215.17
| 42.582377
| 35.121711
| 0
| 17.932612
| 34.777651
| 15.808706
| 6.066367
| 28.832568
| 43.32194
| 20.509431
| 9.473726
| 13.973993
| 0
| 28.095144
| 62.010094
| 3.875914
| -2.473962
| 19.816642
| -8.750127
| 2.452304
| 0
| 0.266667
| 45
| 5
| 15
| 0
| 1
| 1
| 0
| 3
| 2
| 5
| 5
| 0
| 13
| 5
| 15
| 3
| 9
| 0
| 1
| 1
| 0
| 0
| 7.98782
| 6
| 1.5667
| 155.2185
| 1
| 3
| 3
| 0
| 1
| 6
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
0
|
CCOC(=O)C1(N(C)S(=O)(=O)Cc2cccc(C#N)c2)CCCCC1
| 12.947974
| 12.947974
| 0.220918
| -3.736614
| 0.724118
| 17.04
| 364.467
| 340.275
| 364.145678
| 136
| 0
| 0.327072
| -0.46458
| 0.46458
| 0.327072
| 1.32
| 2
| 2.6
| 32.233384
| 9.815743
| 2.485364
| -2.407782
| 2.36127
| -2.566573
| 7.879028
| -0.155854
| 2.612378
| 2.311467
| 761.525899
| 18.501789
| 14.694817
| 15.511314
| 11.853338
| 8.485067
| 10.094233
| 6.348616
| 8.348842
| 4.761287
| 6.64342
| 3.354014
| 4.938046
| -1.91
| 313,213.663737
| 19.415195
| 7.979619
| 4.197031
| 148.993134
| 4.736863
| 5.538925
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 8.417797
| 9.567108
| 0
| 31.395199
| 37.461566
| 7.047672
| 23.992408
| 17.949197
| 15.992596
| 5.261892
| 4.305216
| 0
| 50.319624
| 13.654554
| 35.392371
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 37.885797
| 25.307545
| 11.331113
| 50.154748
| 24.265468
| 0
| 0
| 0
| 87.47
| 21.531522
| 13.212334
| 0
| 12.359736
| 23.968546
| 19.262465
| 11.352888
| 31.189205
| 6.069221
| 0
| 9.998755
| 32.300154
| 0
| 12.58968
| 8.975221
| -0.186323
| -0.715983
| 8.519147
| 3.517895
| 1.939484
| -2.272609
| 0.555556
| 25
| 0
| 6
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 5
| 0
| 7
| 0
| 6
| 1
| 0
| 1
| 0
| 0
| 6.197034
| 2
| 2.58588
| 93.9928
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
CCN(CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1
| 12.441643
| 12.441643
| 0.183892
| -0.389885
| 0.635585
| 12.608696
| 320.477
| 288.221
| 320.246378
| 130
| 0
| 0.327284
| -0.464262
| 0.464262
| 0.327284
| 1.173913
| 1.826087
| 2.391304
| 16.534418
| 10.073801
| 2.211157
| -2.218315
| 2.145591
| -2.367769
| 5.77193
| -0.146296
| 2.551986
| 2.607129
| 430.25557
| 17.07914
| 15.047803
| 15.047803
| 11.078917
| 8.753032
| 8.753032
| 6.174722
| 6.174722
| 3.979051
| 3.979051
| 2.368145
| 2.368145
| -1.39
| 113,879.833391
| 19.656275
| 11.192921
| 7.618055
| 140.760414
| 9.636773
| 6.041841
| 0
| 0
| 0
| 5.969305
| 5.316789
| 4.794537
| 0
| 0
| 58.026784
| 30.991692
| 13.089513
| 6.606882
| 9.5314
| 5.969305
| 0
| 10.216698
| 5.917906
| 40.157611
| 32.785908
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.655123
| 9.5314
| 5.917906
| 45.721063
| 30.331835
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 12.011146
| 12.524788
| 38.163299
| 0
| 0
| 30.331835
| 37.911647
| 4.736863
| 5.464558
| 0
| 14.774133
| 3.356842
| 0.959809
| 0.35185
| 9.419364
| 0.895533
| 12.777912
| 0
| 0.631579
| 23
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 4
| 1
| 4
| 0
| 11
| 0
| 0
| 0
| 0
| 0
| 9.565701
| 1
| 3.2484
| 95.3877
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCO[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)N(C)C
| 12.517269
| 12.517269
| 0.007407
| -0.521703
| 0.641656
| 25.346154
| 366.462
| 336.222
| 366.226705
| 146
| 0
| 0.316809
| -0.364649
| 0.364649
| 0.316809
| 1.269231
| 1.884615
| 2.423077
| 16.490423
| 9.965614
| 2.431174
| -2.391896
| 2.353114
| -2.552093
| 5.84442
| -0.135566
| 2.874307
| 1.844753
| 537.309183
| 19.26722
| 15.863919
| 15.863919
| 12.328606
| 9.122582
| 9.122582
| 7.180292
| 7.180292
| 4.997777
| 4.997777
| 3.709341
| 3.709341
| -2.09
| 526,328.704302
| 20.22471
| 9.02423
| 4.96848
| 154.459505
| 25.17026
| 6.103966
| 0
| 11.814359
| 0
| 6.031115
| 9.589074
| 4.794537
| 0
| 6.578936
| 6.07602
| 32.607024
| 32.220866
| 13.151638
| 19.120475
| 17.845474
| 0
| 20.433397
| 0
| 56.836513
| 27.246982
| 12.654956
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 79.121765
| 14.325937
| 0
| 32.607024
| 12.654956
| 0
| 0
| 0
| 90.98
| 6.103966
| 14.383612
| 0
| 42.515753
| 6.606882
| 25.683286
| 4.89991
| 27.095101
| 4.89991
| 17.212513
| 4.736863
| 5.357956
| 0
| 39.622301
| 5.667802
| 0
| -0.185709
| 0.010158
| 4.447146
| 5.640985
| 3.272695
| 0.722222
| 26
| 2
| 8
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 4
| 2
| 4
| 2
| 8
| 2
| 7
| 0
| 2
| 2
| 0
| 0
| 7.019709
| 2
| 0.4869
| 97.5174
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
1
|
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
| 12.283823
| 12.283823
| 0.000252
| -4.432664
| 0.543778
| 48.25
| 412.548
| 380.292
| 412.19196
| 158
| 0
| 0.397129
| -0.381506
| 0.397129
| 0.381506
| 1.142857
| 1.821429
| 2.464286
| 32.251815
| 9.465171
| 2.64811
| -2.583354
| 2.668492
| -2.565228
| 7.804606
| -0.158663
| 2.866663
| 1.606793
| 818.752443
| 20.535169
| 16.979274
| 17.795771
| 12.906268
| 10.492403
| 11.857551
| 10.059414
| 11.107326
| 9.050361
| 9.565728
| 7.47591
| 7.984115
| -0.76
| 1,397,372.0525
| 20.510261
| 6.366845
| 2.841837
| 167.232107
| 5.106527
| 5.601051
| 5.783245
| 0
| 0
| 10.399001
| 9.347287
| 4.183085
| 8.417797
| 0
| 25.496599
| 81.459019
| 5.41499
| 6.103966
| 27.054697
| 16.182246
| 0
| 0
| 28.583699
| 83.842802
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 35.565336
| 19.376623
| 28.583699
| 72.137785
| 11.649125
| 0
| 0
| 0
| 100.9
| 22.104018
| 18.318862
| 0
| 16.613226
| 37.016183
| 32.104108
| 12.496842
| 0
| 0
| 19.923495
| 8.735835
| 36.098563
| 0
| 12.283823
| 11.19072
| -0.306518
| 1.157523
| 0
| 7.920057
| 5.921829
| -4.432664
| 0.857143
| 28
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 7
| 0
| 5
| 2
| 7
| 0
| 3
| 3
| 0
| 3
| 0
| 0
| 4.663773
| 4
| 3.4573
| 103.7554
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
| 13.573161
| 13.573161
| 0.005567
| -1.529881
| 0.449102
| 44.171429
| 521.437
| 491.197
| 520.141944
| 188
| 0
| 0.374737
| -0.457338
| 0.457338
| 0.374737
| 1.285714
| 2.028571
| 2.685714
| 35.496845
| 9.452969
| 2.75849
| -2.636037
| 2.717144
| -2.691323
| 6.290197
| -0.176782
| 3.42203
| 1.613282
| 1,140.530231
| 25.388541
| 20.053421
| 21.565278
| 16.452215
| 12.127303
| 13.03979
| 11.060758
| 11.953437
| 9.692741
| 10.860248
| 8.08928
| 8.810507
| -1.89
| 71,392,012.5325
| 24.788936
| 8.055959
| 3.024372
| 214.215748
| 14.260541
| 0
| 17.167541
| 5.760247
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 23.20188
| 32.420336
| 61.803873
| 16.747887
| 23.121305
| 28.644153
| 40.737675
| 0
| 0
| 28.583699
| 63.033688
| 5.880003
| 47.957309
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 45.101516
| 14.325937
| 28.583699
| 57.009283
| 46.614213
| 0
| 0
| 0
| 93.81
| 33.378476
| 19.490139
| 0
| 47.381281
| 19.262465
| 5.573105
| 18.40555
| 12.142387
| 26.847232
| 0
| 32.355894
| 11.338355
| 13.58768
| 37.706262
| 11.755734
| -2.202178
| -2.121815
| 3.073799
| 7.436847
| 5.814205
| 0
| 0.592593
| 35
| 1
| 6
| 4
| 0
| 4
| 0
| 0
| 1
| 1
| 8
| 0
| 6
| 1
| 8
| 1
| 4
| 3
| 0
| 3
| 0
| 0
| 5.705676
| 5
| 4.8692
| 130.2283
| 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
| 5
| 0
| 0
| 0
| 1
| 1
| 1
| 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
|
1
|
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O
| 11.597941
| 11.597941
| 0.126047
| -0.319063
| 0.82209
| 55.833333
| 326.44
| 300.232
| 326.199428
| 128
| 0
| 0.110569
| -0.39175
| 0.39175
| 0.110569
| 1.208333
| 2
| 2.791667
| 16.294677
| 9.623764
| 2.757416
| -2.620558
| 2.683615
| -2.723042
| 5.668583
| -0.210921
| 2.972718
| 1.595723
| 723.345329
| 16.377951
| 14.338378
| 14.338378
| 11.608226
| 9.568368
| 9.568368
| 8.806751
| 8.806751
| 8.462271
| 8.462271
| 7.880246
| 7.880246
| -1.1
| 758,613.954825
| 14.10962
| 4.169324
| 1.204324
| 142.619572
| 15.112965
| 6.227901
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 25.122838
| 36.810189
| 42.069542
| 12.145807
| 10.213055
| 5.687386
| 0
| 4.89991
| 17.753718
| 62.058583
| 11.947582
| 29.82892
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 52.618027
| 5.41499
| 17.753718
| 31.749654
| 24.265468
| 0
| 0
| 0
| 46.94
| 0
| 10.213055
| 0
| 17.746858
| 35.879241
| 19.262465
| 11.250838
| 0
| 0
| 48.036697
| 0
| 0
| 0
| 4.829903
| 22.632108
| 2.513391
| 1.135528
| 9.702676
| 2.555057
| 2.191436
| 2.189901
| 0.7
| 24
| 2
| 4
| 1
| 5
| 6
| 0
| 1
| 0
| 1
| 10
| 5
| 4
| 2
| 4
| 5
| 1
| 1
| 4
| 5
| 1
| 1
| 2.451149
| 7
| 1.5545
| 91.7346
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCc1ccc(NC(=S)Nc2ccc(C#N)cc2Br)c(O)c1
| 9.965116
| 9.965116
| 0.154995
| 0.154995
| 0.547435
| 9.863636
| 376.279
| 362.167
| 375.004095
| 112
| 0
| 0.174897
| -0.505764
| 0.505764
| 0.174897
| 1.227273
| 1.909091
| 2.5
| 79.918731
| 10.131701
| 2.067256
| -2.132009
| 2.262197
| -2.190099
| 9.1037
| 0.476941
| 2.508468
| 2.089079
| 755.541518
| 16.11252
| 11.851848
| 14.254341
| 10.528407
| 6.627048
| 7.828294
| 4.590608
| 5.853193
| 3.064977
| 3.925188
| 1.864742
| 2.562573
| -2.1
| 82,448.32616
| 16.273618
| 7.250571
| 3.966775
| 142.461131
| 15.740105
| 5.749512
| 5.112437
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 12.990104
| 70.463926
| 4.47272
| 23.007445
| 5.106527
| 44.635027
| 5.261892
| 0
| 0
| 13.344559
| 10.633577
| 51.997825
| 0
| 11.818733
| 10.633577
| 11.374773
| 5.749512
| 28.147817
| 10.218964
| 6.420822
| 11.331113
| 18.05064
| 40.870922
| 0
| 0
| 0
| 68.08
| 0
| 5.106527
| 0
| 5.749512
| 16.363275
| 22.144379
| 0
| 30.331835
| 12.990104
| 32.632742
| 17.479765
| 0.737271
| 8.625383
| 0
| 25.13172
| 2.890279
| 0.154995
| 12.663512
| 0.855878
| 2.024297
| 0
| 0.125
| 22
| 3
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 3
| 3
| 6
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 5.363319
| 2
| 4.39768
| 96.1852
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Cc1c(O)cc2c(c1C)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2
| 10.102523
| 10.102523
| 0.06367
| -0.06367
| 0.369701
| 20.666667
| 416.69
| 368.306
| 416.365431
| 172
| 0
| 0.126259
| -0.507661
| 0.507661
| 0.126259
| 0.9
| 1.466667
| 2.066667
| 16.50462
| 9.84933
| 2.325047
| -2.371963
| 2.41616
| -2.363867
| 5.527151
| 0.051368
| 2.666548
| 1.690953
| 663.093204
| 22.31119
| 20.943038
| 20.943038
| 14.10968
| 12.620508
| 12.620508
| 11.044135
| 11.044135
| 7.436327
| 7.436327
| 4.944896
| 4.944896
| -1.18
| 2,551,003.41676
| 25.083778
| 11.442123
| 7.501976
| 186.362077
| 9.84339
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 72.6407
| 86.964938
| 0
| 0
| 9.84339
| 0
| 0
| 0
| 17.753718
| 124.696249
| 0
| 22.756722
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 10.707578
| 6.420822
| 31.601193
| 115.517257
| 6.066367
| 0
| 0
| 0
| 29.46
| 0
| 5.106527
| 0
| 5.601051
| 5.749512
| 53.892598
| 56.930024
| 0
| 12.990104
| 41.542423
| 4.736863
| 6.523582
| 0
| 0
| 10.102523
| 3.159312
| 3.977624
| 1.905904
| 14.053048
| 15.861341
| 0
| 0.785714
| 30
| 1
| 2
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 3
| 0
| 2
| 1
| 2
| 1
| 12
| 0
| 0
| 0
| 0
| 0
| 9.567056
| 2
| 8.53184
| 129.6538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1C(=O)Oc1ccccc1)N2
| 12.459406
| 12.459406
| 0.018077
| -0.453739
| 0.674946
| 30.714286
| 289.331
| 270.179
| 289.131408
| 112
| 0
| 0.314831
| -0.468729
| 0.468729
| 0.314831
| 1.142857
| 1.904762
| 2.619048
| 16.540109
| 9.809342
| 2.489421
| -2.337086
| 2.369474
| -2.516272
| 5.839365
| -0.156961
| 2.884567
| 1.775973
| 530.338331
| 14.819626
| 11.950466
| 11.950466
| 10.185872
| 7.293913
| 7.293913
| 5.672722
| 5.672722
| 4.419095
| 4.419095
| 3.44066
| 3.44066
| -1.88
| 95,652.249078
| 14.073964
| 5.854041
| 2.784723
| 123.169159
| 14.790515
| 5.749512
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 18.199101
| 31.395199
| 12.083682
| 18.94561
| 19.0628
| 11.938611
| 0
| 5.316789
| 11.835812
| 31.346147
| 7.109798
| 30.331835
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 31.13209
| 14.325937
| 11.835812
| 19.262465
| 30.331835
| 0
| 0
| 0
| 64.63
| 11.835812
| 9.589074
| 0
| 17.980451
| 18.212174
| 12.841643
| 7.109798
| 12.132734
| 18.199101
| 5.316789
| 9.473726
| 10.312911
| 0
| 24.511382
| 3.395718
| 0
| -1.045162
| 9.271852
| 2.522581
| 0
| 1.36405
| 0.5
| 21
| 1
| 5
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 4
| 2
| 5
| 1
| 5
| 2
| 3
| 0
| 2
| 2
| 0
| 0
| 3.923313
| 3
| 1.5217
| 75.6357
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1
| 14.29233
| 14.29233
| 0.282154
| -5.827133
| 0.234293
| 28.033333
| 503.137
| 489.025
| 502.970754
| 172
| 0
| 0.489543
| -0.383802
| 0.489543
| 0.383802
| 1.2
| 1.8
| 2.333333
| 31.29809
| 10.113169
| 2.598125
| -2.204548
| 2.659871
| -2.414911
| 7.661516
| -0.140462
| 2.727246
| 2.117847
| 997.557461
| 23.120956
| 14.16526
| 16.848541
| 13.434906
| 7.277794
| 11.798981
| 5.575268
| 9.995238
| 3.301467
| 7.104087
| 2.181347
| 5.21123
| -1.13
| 1,163,849.501058
| 25.133344
| 8.425344
| 6.196787
| 163.806215
| 35.150704
| 11.921829
| 6.103966
| 6.227901
| 0
| 35.080364
| 9.090847
| 18.489682
| 22.386071
| 0
| 0
| 6.066367
| 6.196844
| 6.606882
| 65.038022
| 29.285954
| 0
| 9.551078
| 0
| 24.358363
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 14.598693
| 0
| 23.468091
| 58.968596
| 31.577018
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 250.19
| 60.12308
| 37.270451
| 0
| 10.384962
| 0
| 12.263211
| 0
| 0
| 0
| 18.128988
| 25.150765
| 78.031405
| 0
| 50.076249
| 9.716724
| 3.971845
| -4.422703
| 0.97878
| -6.401015
| -1.353079
| -17.098206
| 0.555556
| 30
| 7
| 16
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 5
| 0
| 12
| 6
| 21
| 2
| 8
| 0
| 1
| 1
| 0
| 2
| 7.058569
| 2
| -0.9376
| 87.5899
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCCCCCCCCCCCCCC(=O)NCCO
| 11.281068
| 11.281068
| 0.032087
| 0.032087
| 0.40993
| 10.761905
| 299.499
| 262.203
| 299.282429
| 126
| 0
| 0.219574
| -0.394544
| 0.394544
| 0.219574
| 0.761905
| 1.190476
| 1.619048
| 16.251528
| 10.043643
| 1.991934
| -2.037822
| 2.123054
| -2.253778
| 5.75219
| -0.120871
| 2.494534
| 3.037375
| 219.263866
| 15.598166
| 14.16917
| 14.16917
| 10.30806
| 9.184565
| 9.184565
| 6.066201
| 6.066201
| 3.941364
| 3.941364
| 2.587034
| 2.587034
| -0.57
| 39,615.694931
| 20.43
| 17.481467
| 17.378685
| 131.448885
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 83.973597
| 6.420822
| 12.965578
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 96.81524
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 12.514062
| 12.965578
| 12.841643
| 70.629038
| 0
| 0
| 12.240526
| 5.106527
| 0
| 0
| 11.281068
| 11.271311
| 0
| 0.07604
| 0
| 17.854553
| 2.683695
| 0
| 0.944444
| 21
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 0
| 16
| 0
| 0
| 0
| 0
| 0
| 17.00697
| 0
| 4.5762
| 90.4075
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 12
| 0
|
1
|
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 11.553343
| 11.553343
| 0.1286
| -1.081078
| 0.455414
| 22.138889
| 531.44
| 503.216
| 530.148761
| 190
| 0
| 0.219067
| -0.490791
| 0.490791
| 0.219067
| 1.138889
| 1.916667
| 2.583333
| 35.496837
| 10.054794
| 2.44959
| -2.352398
| 2.402727
| -2.476106
| 6.346684
| -0.188751
| 3.53663
| 1.217537
| 1,183.164677
| 25.122745
| 19.978377
| 21.490235
| 17.415454
| 11.881446
| 12.637375
| 8.960978
| 9.804614
| 6.513596
| 7.061403
| 4.597175
| 5.149636
| -2.78
| 217,868,883.417277
| 24.894188
| 10.682485
| 5.466469
| 219.81543
| 28.577508
| 18.46036
| 0
| 11.694291
| 0
| 0
| 4.794537
| 4.983979
| 0
| 0
| 29.268247
| 36.398202
| 61.769921
| 24.501592
| 19.005126
| 34.796446
| 0
| 14.450988
| 0
| 25.359571
| 44.292699
| 76.794295
| 0
| 5.749512
| 9.636773
| 5.687386
| 5.749512
| 23.20188
| 65.854924
| 26.600131
| 0
| 12.487189
| 61.185577
| 10.045267
| 0
| 0
| 69.06
| 5.787111
| 4.794537
| 0
| 12.011146
| 35.367238
| 37.615924
| 0
| 31.580635
| 45.995688
| 9.883888
| 37.412469
| 20.6049
| 12.65594
| 19.830343
| 1.020832
| 1.821038
| -0.201222
| 13.291906
| 4.9787
| 5.803118
| 0
| 0.384615
| 36
| 0
| 8
| 0
| 2
| 2
| 1
| 2
| 1
| 3
| 2
| 0
| 7
| 0
| 10
| 3
| 7
| 0
| 2
| 2
| 0
| 0
| 7.386994
| 5
| 4.2058
| 137.596
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COc1ccc(NN=C2C[C@H](C)N(C)C2)c([N+](=O)[O-])c1
| 11.043428
| 11.043428
| 0.048056
| -0.449962
| 0.673533
| 21.15
| 278.312
| 260.168
| 278.13789
| 108
| 0
| 0.297373
| -0.496499
| 0.496499
| 0.297373
| 1.55
| 2.3
| 2.85
| 16.628706
| 10.216842
| 2.221092
| -2.10746
| 2.286811
| -2.210424
| 5.891819
| -0.38355
| 2.748958
| 2.172511
| 532.417848
| 14.698306
| 11.79
| 11.79
| 9.507239
| 6.350721
| 6.350721
| 4.898284
| 4.898284
| 3.451461
| 3.451461
| 2.109415
| 2.109415
| -2.15
| 34,906.27386
| 14.263146
| 5.871781
| 3.050456
| 116.921842
| 4.736863
| 11.436898
| 0
| 0
| 5.687386
| 0
| 20.440019
| 0
| 5.101408
| 0
| 0
| 26.104143
| 19.007419
| 23.811161
| 9.660174
| 17.086458
| 0
| 4.89991
| 5.101408
| 19.3864
| 26.128017
| 28.313419
| 0
| 5.749512
| 10.162654
| 11.374773
| 5.749512
| 0
| 42.278973
| 0
| 10.114318
| 13.344559
| 23.300509
| 0
| 0
| 0
| 80
| 4.923311
| 10.114318
| 0
| 5.687386
| 17.478739
| 18.677263
| 13.176165
| 12.132734
| 7.047672
| 22.350846
| 4.736863
| 4.991359
| 0
| 12.776946
| 15.315979
| 4.10203
| 0.448264
| 5.092527
| 0.868504
| 2.899276
| 3.505116
| 0.461538
| 20
| 1
| 7
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 6
| 1
| 7
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 4.187504
| 2
| 2.0953
| 77.4151
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12
| 13.122623
| 13.122623
| 0.160649
| -1.71962
| 0.492985
| 34.346154
| 392.522
| 370.346
| 392.098477
| 138
| 0
| 0.349216
| -0.459167
| 0.459167
| 0.349216
| 1.153846
| 1.692308
| 2.153846
| 32.134737
| 9.951977
| 2.705132
| -2.452172
| 2.515999
| -2.598245
| 7.116337
| -0.938004
| 2.983901
| 1.395383
| 762.477403
| 18.104084
| 14.700735
| 16.333728
| 12.419705
| 8.923116
| 10.682422
| 7.992824
| 9.888213
| 6.362881
| 8.320172
| 4.829532
| 6.543584
| -1.25
| 1,195,446.129956
| 16.889887
| 5.624231
| 2.276955
| 159.918745
| 19.063284
| 30.395581
| 0
| 5.601051
| 0
| 5.969305
| 0
| 4.794537
| 0
| 22.673572
| 12.132734
| 22.89286
| 12.841643
| 23.849638
| 23.857821
| 28.642877
| 0
| 0
| 0
| 48.838275
| 14.095344
| 44.779888
| 0
| 0
| 0
| 0
| 0
| 22.673572
| 60.049788
| 19.869314
| 0
| 22.595938
| 35.025594
| 0
| 0
| 0
| 59.06
| 11.570356
| 9.901065
| 0
| 6.103966
| 34.045909
| 17.324674
| 22.673572
| 12.132734
| 22.89286
| 14.095344
| 9.473726
| 12.645578
| 2.743698
| 14.328221
| 15.095341
| -1.71962
| -0.561483
| 8.008679
| 2.049801
| 0
| 4.493118
| 0.526316
| 26
| 1
| 5
| 0
| 3
| 3
| 0
| 0
| 2
| 2
| 5
| 2
| 6
| 1
| 7
| 5
| 4
| 0
| 3
| 3
| 0
| 1
| 3.653563
| 5
| 2.3457
| 99.0962
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
|
0
|
Cc1[nH]nc(C(=O)N2C[C@H]3CCN(CC(=O)NCC#N)C[C@H]32)c1C
| 12.6958
| 12.6958
| 0.028893
| -0.14725
| 0.744767
| 23.125
| 330.392
| 308.216
| 330.180424
| 128
| 0
| 0.274444
| -0.341885
| 0.341885
| 0.274444
| 1.416667
| 2.208333
| 2.875
| 16.156061
| 9.815913
| 2.455014
| -2.527435
| 2.333516
| -2.657983
| 5.943491
| -0.123008
| 2.872248
| 1.597859
| 691.230023
| 17.26722
| 14.002692
| 14.002692
| 11.507239
| 8.194524
| 8.194524
| 6.565789
| 6.565789
| 5.085444
| 5.085444
| 3.465286
| 3.465286
| -2.4
| 261,604.317839
| 16.457512
| 6.610391
| 2.992734
| 140.346404
| 10.216698
| 6.544756
| 5.693928
| 5.90718
| 5.90718
| 0
| 19.587666
| 0
| 10.360573
| 0
| 0
| 32.730958
| 30.388733
| 12.613978
| 9.589074
| 11.814359
| 5.261892
| 25.313972
| 5.917906
| 26.310137
| 32.723782
| 16.951307
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 70.577165
| 4.794537
| 31.096493
| 28.166666
| 0
| 0
| 0
| 0
| 105.12
| 0
| 9.589074
| 0
| 30.945713
| 18.15659
| 30.767714
| 0
| 0
| 24.816605
| 20.414062
| 5.261892
| 0
| 0
| 28.377142
| 18.053991
| 2.302492
| 0.326451
| 2.041841
| 0.984675
| 6.413408
| 0
| 0.625
| 24
| 2
| 8
| 0
| 2
| 2
| 2
| 0
| 1
| 1
| 2
| 0
| 5
| 2
| 8
| 3
| 4
| 0
| 2
| 2
| 0
| 0
| 4.532941
| 3
| -0.18738
| 86.0559
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
| 13.237431
| 13.237431
| 0.131761
| -4.929203
| 0.759443
| 20.346154
| 378.316
| 362.188
| 378.116682
| 142
| 0
| 0.43287
| -0.386756
| 0.43287
| 0.386756
| 1.076923
| 1.807692
| 2.384615
| 19.417061
| 9.913562
| 2.382448
| -2.290554
| 2.393668
| -2.385656
| 5.859574
| -0.141872
| 2.583929
| 2.231131
| 796.165286
| 19.11252
| 13.454743
| 13.454743
| 12.087354
| 8.083158
| 8.083158
| 6.295218
| 6.295218
| 4.515545
| 4.515545
| 3.258365
| 3.258365
| -1.87
| 489,592.467049
| 18.907311
| 6.696086
| 3.635842
| 144.58373
| 10.423316
| 5.693928
| 0
| 0
| 0
| 12.352597
| 0
| 4.983979
| 26.34249
| 0
| 18.553556
| 37.082585
| 11.428065
| 17.184119
| 31.449018
| 10.902925
| 0
| 10.300767
| 0
| 43.760869
| 6.544756
| 41.086299
| 0
| 0
| 5.316789
| 26.34249
| 0
| 0
| 22.677103
| 12.352597
| 0
| 42.187262
| 24.265468
| 0
| 10.902925
| 0
| 45.15
| 41.272484
| 31.449018
| 0
| 10.949676
| 25.098312
| 18.90801
| 6.066367
| 0
| 0
| 10.300767
| 0
| 79.278319
| 0
| 3.224566
| 13.467753
| -3.717387
| 0
| 3.155076
| -8.996295
| 0.587968
| 0
| 0.470588
| 26
| 2
| 3
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 2
| 0
| 3
| 2
| 9
| 2
| 2
| 0
| 1
| 1
| 0
| 2
| 4.869423
| 3
| 4.4479
| 82.3485
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COc1ccc(COCC/N=C(/N)N2CCOCC2)cc1
| 5.924646
| 5.924646
| 0.552648
| 0.552648
| 0.478438
| 16.047619
| 293.367
| 270.183
| 293.173942
| 116
| 0
| 0.190991
| -0.496768
| 0.496768
| 0.190991
| 1.285714
| 2
| 2.666667
| 16.479874
| 10.205624
| 2.110163
| -2.270459
| 2.112619
| -2.444951
| 5.776531
| 0.067198
| 2.554877
| 1.639881
| 441.981994
| 14.916003
| 12.455671
| 12.455671
| 10.292025
| 7.126566
| 7.126566
| 4.740001
| 4.740001
| 3.272288
| 3.272288
| 2.028975
| 2.028975
| -1.79
| 74,684.151732
| 15.59605
| 8.486449
| 5.242936
| 125.045734
| 24.844166
| 5.749512
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 12.132734
| 17.696186
| 13.089513
| 40.082082
| 14.210589
| 5.959555
| 0
| 4.89991
| 10.726072
| 6.606882
| 46.564713
| 29.82892
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 57.424177
| 16.080608
| 0
| 5.563451
| 29.257873
| 0
| 0
| 0
| 69.31
| 0
| 0
| 0
| 0
| 38.931839
| 24.402476
| 0
| 7.109798
| 29.165378
| 4.992405
| 19.944256
| 15.966996
| 0
| 6.360885
| 0
| 7.036619
| 1.424058
| 7.828283
| 0
| 4.72802
| 1.655139
| 0.533333
| 21
| 2
| 6
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 4
| 1
| 6
| 1
| 6
| 0
| 1
| 1
| 0
| 0
| 6.302623
| 2
| 0.8587
| 81.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 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
|
Cn1c(C=NN2CCCC2=O)nc2ccc(Cl)cc21
| 11.464779
| 11.464779
| 0.067647
| 0.067647
| 0.789637
| 16.105263
| 276.727
| 263.623
| 276.077789
| 98
| 0
| 0.242219
| -0.326221
| 0.326221
| 0.242219
| 1.473684
| 2.315789
| 3.052632
| 35.495691
| 10.298599
| 2.186061
| -2.060427
| 2.189185
| -2.17886
| 6.307732
| -0.127176
| 2.925377
| 1.945196
| 676.578208
| 13.405413
| 10.505789
| 11.261718
| 9.147867
| 6.113043
| 6.491007
| 4.527059
| 4.963495
| 3.238503
| 3.4736
| 2.17434
| 2.340683
| -1.88
| 35,525.779951
| 12.169089
| 4.660559
| 2.211712
| 115.02575
| 4.5671
| 0
| 5.824404
| 5.90718
| 0
| 0
| 4.794537
| 9.992891
| 5.101408
| 0
| 11.60094
| 24.619923
| 25.035883
| 17.248002
| 4.794537
| 34.756122
| 0
| 14.559991
| 12.14908
| 12.841643
| 6.544756
| 29.046139
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 33.226527
| 11.842209
| 0
| 18.666048
| 23.300509
| 5.022633
| 11.033401
| 0
| 50.49
| 0
| 4.794537
| 0
| 5.90718
| 23.812616
| 17.454223
| 5.008913
| 6.214601
| 29.813873
| 10.085386
| 11.60094
| 1.907997
| 5.972057
| 15.921191
| 6.36256
| 1.808145
| 0.773172
| 5.541724
| 3.070373
| 0.685619
| 1.901606
| 0.307692
| 19
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 4
| 0
| 6
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 2.984987
| 3
| 2.183
| 74.265
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
| 12.497683
| 12.497683
| 0.204801
| -4.503717
| 0.374423
| 30.818182
| 520.39
| 488.134
| 519.13443
| 184
| 0
| 0.469367
| -0.410197
| 0.469367
| 0.410197
| 1.181818
| 1.909091
| 2.575758
| 35.496755
| 9.552057
| 2.560278
| -2.502017
| 2.629287
| -2.44062
| 7.458601
| -0.021738
| 3.076199
| 1.481851
| 920.212734
| 23.802754
| 18.790296
| 21.196581
| 15.658164
| 11.614634
| 14.213975
| 9.71559
| 11.663492
| 8.047821
| 8.914991
| 6.576834
| 7.662628
| -0.82
| 21,654,041.567121
| 25.278226
| 10.041947
| 5.239993
| 204.510982
| 19.423596
| 5.749512
| 0
| 0
| 0
| 13.915937
| 4.523747
| 9.359585
| 0
| 23.20188
| 12.990104
| 84.953275
| 24.84952
| 6.103966
| 28.407019
| 37.117817
| 0
| 4.89991
| 17.250803
| 57.470539
| 24.84952
| 29.326004
| 0
| 5.749512
| 4.736863
| 4.794537
| 5.749512
| 31.024577
| 51.733459
| 15.509617
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 96.3
| 20.019904
| 19.146409
| 0
| 5.41499
| 54.773571
| 32.104108
| 16.026813
| 0
| 12.132734
| 12.990104
| 32.46249
| 22.327425
| 11.576884
| 32.734843
| 0
| 2.32134
| 2.437138
| 5.926055
| 4.54502
| 2.912789
| -4.503717
| 0.695652
| 33
| 2
| 7
| 3
| 0
| 3
| 1
| 1
| 0
| 1
| 5
| 0
| 4
| 2
| 10
| 0
| 7
| 2
| 0
| 2
| 0
| 0
| 7.6922
| 4
| 5.299
| 127.0131
| 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
| 2
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CC#CCN1CCC[C@@H](NC(=O)c2c[nH]cc2C)CC1
| 12.193583
| 12.193583
| 0.037546
| 0.037546
| 0.826785
| 19.8
| 273.38
| 250.196
| 273.184112
| 108
| 0
| 0.2528
| -0.366631
| 0.366631
| 0.2528
| 1.45
| 2.3
| 3
| 16.149425
| 10.089524
| 2.192027
| -2.176697
| 2.12499
| -2.355017
| 5.951195
| 0.093278
| 2.741046
| 1.8593
| 509.281928
| 14.372033
| 12.330153
| 12.330153
| 9.702709
| 7.266233
| 7.266233
| 5.356243
| 5.356243
| 3.832351
| 3.832351
| 2.598516
| 2.598516
| -1.73
| 39,920.599628
| 14.674381
| 7.159076
| 3.879805
| 120.484481
| 10.300767
| 0
| 0
| 0
| 5.90718
| 0
| 9.694447
| 0
| 0
| 5.920434
| 5.920434
| 45.218147
| 24.980284
| 12.108208
| 4.794537
| 5.90718
| 0
| 15.200677
| 0
| 39.15178
| 19.634269
| 23.52059
| 0
| 11.840869
| 5.316789
| 0
| 0
| 0
| 41.467178
| 0
| 18.764606
| 42.107642
| 12.393687
| 0
| 0
| 0
| 48.13
| 0
| 4.794537
| 0
| 11.949021
| 0
| 50.023637
| 0
| 6.196844
| 20.044318
| 27.041545
| 0
| 0
| 0
| 17.533331
| 3.157099
| 1.749001
| 6.091913
| 0.274431
| 6.783727
| 6.743831
| 0
| 0.5625
| 20
| 2
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 2
| 2
| 4
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 5.25275
| 2
| 1.93072
| 80.5249
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC
| 11.950732
| 11.950732
| 0.034819
| -0.297851
| 0.650937
| 16.178571
| 389.456
| 362.24
| 389.206304
| 152
| 0
| 0.248633
| -0.492842
| 0.492842
| 0.248633
| 1.321429
| 2.071429
| 2.75
| 16.508987
| 10.176754
| 2.224844
| -2.187272
| 2.334642
| -2.355246
| 5.913478
| -0.129521
| 3.243648
| 1.623839
| 838.674059
| 20.095647
| 16.526676
| 16.526676
| 13.528407
| 9.328574
| 9.328574
| 6.700985
| 6.700985
| 4.751805
| 4.751805
| 3.163408
| 3.163408
| -2.81
| 2,734,641.875307
| 19.937995
| 8.919449
| 4.357577
| 163.71264
| 30.160955
| 11.921829
| 11.499024
| 11.855519
| 0
| 0
| 4.794537
| 4.983979
| 4.983979
| 0
| 0
| 25.328832
| 38.196658
| 19.736296
| 19.005126
| 28.576307
| 0
| 15.284746
| 0
| 25.366431
| 51.597239
| 12.132734
| 0
| 11.499024
| 25.424092
| 11.766202
| 11.499024
| 0
| 62.942765
| 9.5314
| 0
| 19.262465
| 12.132734
| 0
| 10.902925
| 0
| 111.83
| 0
| 4.794537
| 0
| 12.011146
| 53.864545
| 19.262465
| 0
| 26.352329
| 11.947582
| 15.284746
| 19.944256
| 16.023098
| 0
| 22.84488
| 3.620691
| 6.808615
| 2.01527
| 3.554837
| 2.192819
| 1.90215
| 5.037641
| 0.526316
| 28
| 3
| 9
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 1
| 0
| 8
| 2
| 9
| 2
| 8
| 0
| 1
| 1
| 0
| 0
| 6.351284
| 3
| 1.3507
| 106.9251
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 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
|
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
| 9.697865
| 9.697865
| 0.265178
| 0.265178
| 0.577194
| 11.777778
| 359.469
| 334.269
| 359.188529
| 138
| 0
| 0.118903
| -0.507966
| 0.507966
| 0.118903
| 0.814815
| 1.407407
| 1.962963
| 16.477243
| 9.879901
| 2.129358
| -2.166652
| 2.350201
| -2.099781
| 5.9818
| 0.328075
| 2.723145
| 2.125013
| 881.929003
| 19.062267
| 15.559686
| 15.559686
| 13.223877
| 9.238733
| 9.238733
| 6.28152
| 6.28152
| 4.463132
| 4.463132
| 3.202405
| 3.202405
| -3.04
| 1,706,039.432823
| 18.742227
| 9.059281
| 4.574022
| 160.293311
| 15.577058
| 18.105906
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 61.521041
| 58.522853
| 6.544756
| 0
| 9.84339
| 11.146209
| 0
| 0
| 5.733667
| 13.344559
| 13.151638
| 95.553126
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 18.258166
| 0
| 0
| 30.034913
| 78.862772
| 0
| 11.146209
| 0
| 55.48
| 0
| 5.106527
| 0
| 5.749512
| 13.151638
| 28.870341
| 11.136556
| 12.132734
| 30.331835
| 43.32194
| 10.47053
| 5.60866
| 0
| 0
| 9.697865
| 11.320427
| 1.077229
| 25.90122
| 0.894492
| 3.166773
| 0
| 0.166667
| 27
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 3
| 2
| 3
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 6.288559
| 3
| 5.0988
| 111.7472
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
| 13.888363
| 13.888363
| 0.214659
| -0.404381
| 0.693922
| 13.833333
| 323.371
| 305.227
| 323.14339
| 122
| 0
| 0.251596
| -0.354188
| 0.354188
| 0.251596
| 1.208333
| 2
| 2.75
| 19.142146
| 9.994387
| 2.227977
| -2.056178
| 2.342956
| -2.232839
| 6.097364
| 0.095654
| 2.840825
| 1.912234
| 927.930051
| 16.681434
| 13.371635
| 13.371635
| 11.669035
| 8.033388
| 8.033388
| 6.087618
| 6.087618
| 4.495042
| 4.495042
| 3.430804
| 3.430804
| -2.66
| 451,418.521395
| 14.902364
| 5.760949
| 2.374585
| 138.624984
| 15.617556
| 5.817221
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.390415
| 0
| 0
| 24.265468
| 42.291582
| 29.686366
| 5.563451
| 9.184952
| 16.810105
| 0
| 15.617556
| 0
| 12.965578
| 13.592428
| 58.905778
| 0
| 11.257379
| 10.633577
| 4.390415
| 0
| 0
| 24.483587
| 12.965578
| 5.817221
| 21.484892
| 36.398202
| 0
| 22.160304
| 0
| 56.92
| 5.817221
| 9.184952
| 0
| 5.90718
| 17.624909
| 35.172633
| 17.696186
| 0
| 7.047672
| 39.883024
| 0
| 13.888363
| 0
| 15.525172
| 6.803475
| 5.357217
| -0.619041
| 11.046988
| 0.720211
| 1.361651
| 1.915965
| 0.210526
| 24
| 3
| 4
| 0
| 1
| 1
| 1
| 2
| 1
| 3
| 0
| 0
| 2
| 3
| 5
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 3.577157
| 4
| 2.9793
| 92.4936
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
1
|
CN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
| 11.51154
| 11.51154
| 0.042945
| -1.779235
| 0.422463
| 37.166667
| 425.478
| 394.23
| 425.204967
| 168
| 0
| 0.335335
| -0.479242
| 0.479242
| 0.335335
| 1.2
| 1.933333
| 2.6
| 16.708202
| 9.710076
| 2.480038
| -2.418143
| 2.425808
| -2.607148
| 5.730213
| -0.270708
| 2.696281
| 1.816958
| 743.471477
| 22.051677
| 17.217063
| 17.217063
| 14.129753
| 10.199921
| 10.199921
| 8.509976
| 8.509976
| 6.020558
| 6.020558
| 4.413451
| 4.413451
| -1.75
| 3,580,416.319664
| 22.924544
| 9.170393
| 4.610393
| 175.013488
| 39.906273
| 24.061411
| 6.103966
| 6.290027
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 24.974377
| 44.633173
| 12.462662
| 5.601051
| 39.8009
| 5.969305
| 0
| 4.89991
| 5.917906
| 61.99023
| 20.6401
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 87.747845
| 15.132451
| 5.917906
| 31.246738
| 24.265468
| 0
| 0
| 0
| 139.92
| 42.276248
| 30.327174
| 0
| 11.667418
| 11.984273
| 25.807221
| 0
| 18.199101
| 25.061621
| 0
| 9.473726
| 10.8114
| 0
| 13.319479
| 50.624919
| -0.361139
| -1.173976
| 6.771757
| -4.909437
| 0.732547
| 3.93445
| 0.666667
| 30
| 5
| 9
| 1
| 1
| 2
| 0
| 1
| 0
| 1
| 7
| 0
| 8
| 5
| 9
| 1
| 6
| 1
| 1
| 2
| 0
| 0
| 7.007569
| 3
| -0.103
| 105.796
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#CC1(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)CCOCC1
| 12.839431
| 12.839431
| 0.131912
| -0.841953
| 0.744687
| 15.821429
| 374.444
| 352.268
| 374.174276
| 142
| 0
| 0.240749
| -0.381188
| 0.381188
| 0.240749
| 1.142857
| 1.857143
| 2.607143
| 16.474797
| 9.915685
| 2.339723
| -2.311767
| 2.213571
| -2.513956
| 5.815165
| -0.123458
| 3.061669
| 1.607174
| 1,013.942831
| 19.39913
| 15.59693
| 15.59693
| 13.689402
| 9.471537
| 9.471537
| 7.119725
| 7.119725
| 5.179454
| 5.179454
| 3.649839
| 3.649839
| -3.17
| 3,871,125.418674
| 18.205323
| 7.829162
| 3.754608
| 163.305099
| 14.620751
| 17.908086
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 42.464569
| 17.696186
| 32.476229
| 17.102623
| 9.5314
| 16.940581
| 5.261892
| 14.867867
| 0
| 31.346147
| 13.213764
| 65.98516
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 34.210947
| 22.496978
| 11.331113
| 24.229499
| 54.597304
| 0
| 11.033401
| 0
| 79.94
| 5.538925
| 10.056429
| 0
| 12.451936
| 32.476229
| 22.421257
| 0
| 0
| 47.031669
| 23.518744
| 9.720841
| 7.286072
| 0
| 17.582695
| 12.545739
| 2.07587
| 0.65412
| 20.172186
| 1.660328
| 1.106323
| 0
| 0.318182
| 28
| 1
| 6
| 0
| 1
| 1
| 1
| 2
| 1
| 3
| 0
| 0
| 5
| 1
| 6
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 5.090443
| 4
| 2.81608
| 105.5207
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
| 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
|
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