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
|
NC(=O)N/N=C1\C=Cc2ccccc2C1=O
| 11.855113
| 11.855113
| 0.164352
| -0.798557
| 0.682436
| 16
| 215.212
| 206.14
| 215.069477
| 80
| 0
| 0.332086
| -0.350175
| 0.350175
| 0.332086
| 1.25
| 2
| 2.75
| 16.162684
| 9.950634
| 2.180868
| -2.094173
| 2.165304
| -2.277237
| 6.517135
| 0.106102
| 2.282489
| 2.345451
| 517.71589
| 11.543606
| 8.305162
| 8.305162
| 7.681541
| 4.632171
| 4.632171
| 3.222806
| 3.222806
| 2.145362
| 2.145362
| 1.434865
| 1.434865
| -2.43
| 4,998.650692
| 10.100231
| 3.976797
| 1.83105
| 91.638935
| 5.733667
| 5.711685
| 0
| 5.783245
| 0
| 6.031115
| 4.794537
| 10.220329
| 5.101408
| 0
| 30.341488
| 11.639472
| 5.563451
| 0
| 9.589074
| 23.602065
| 0
| 5.425791
| 10.835075
| 0
| 0
| 41.468391
| 0
| 0
| 11.159459
| 4.794537
| 0
| 0
| 17.526044
| 0
| 0
| 15.92144
| 35.442896
| 0
| 6.07602
| 0
| 84.55
| 6.031115
| 9.589074
| 0
| 11.49493
| 5.563451
| 5.563451
| 0
| 24.284774
| 17.558526
| 5.101408
| 5.733667
| 0
| 0
| 22.31795
| 3.618371
| 8.455991
| -0.229769
| 6.366379
| 3.304411
| 0
| 0
| 0
| 16
| 3
| 5
| 1
| 0
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 3
| 2
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2.51041
| 2
| 0.9204
| 59.9606
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
0
|
C=CCOCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2CC/C=C\CC
| 12.097409
| 12.097409
| 0.176465
| 0.176465
| 0.469825
| 26.913043
| 320.477
| 288.221
| 320.246378
| 130
| 0
| 0.219853
| -0.377396
| 0.377396
| 0.219853
| 1.391304
| 2.26087
| 3.043478
| 16.472573
| 9.952011
| 2.454229
| -2.243361
| 2.373022
| -2.435742
| 5.759251
| -0.121874
| 3.077186
| 1.672653
| 408.173793
| 16.493353
| 14.505986
| 14.505986
| 11.25755
| 9.146088
| 9.146088
| 6.581528
| 6.581528
| 4.912064
| 4.912064
| 3.89339
| 3.89339
| -1.13
| 221,625.055517
| 18.212156
| 9.886091
| 5.466634
| 140.502104
| 10.053652
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 6.578936
| 25.151798
| 38.52493
| 37.697982
| 6.606882
| 9.5314
| 5.90718
| 0
| 10.216698
| 0
| 69.995011
| 19.75852
| 24.806996
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 48.691132
| 9.5314
| 0
| 51.869489
| 24.806996
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 5.90718
| 37.760108
| 32.228043
| 12.841643
| 6.07602
| 0
| 35.871411
| 4.736863
| 5.321001
| 0
| 14.720565
| 3.258429
| 0
| 0.176465
| 1.581242
| 13.500703
| 8.108263
| 0
| 0.736842
| 23
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 3
| 2
| 3
| 1
| 4
| 2
| 11
| 0
| 2
| 2
| 0
| 0
| 7.828132
| 2
| 3.047
| 94.3617
| 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
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C1N(Cc2ccccc2)[C@H]2[C@@H](C[S+]3CCC[C@@H]23)N1Cc1ccccc1
| 13.371341
| 13.371341
| 0.238756
| 0.238756
| 0.59915
| 29.923077
| 365.522
| 340.322
| 365.168211
| 134
| 0
| 0.321116
| -0.310289
| 0.321116
| 0.310289
| 0.884615
| 1.5
| 2.153846
| 32.216031
| 10.018154
| 2.623477
| -2.240114
| 2.429813
| -2.407203
| 7.976303
| 0.180253
| 3.320066
| 1.446977
| 781.243961
| 17.509861
| 14.959118
| 15.775615
| 12.809663
| 9.624881
| 11.250986
| 7.656443
| 10.078438
| 6.126407
| 9.079991
| 4.963794
| 8.256317
| -1.94
| 2,401,549.598727
| 16.249459
| 6.656293
| 2.712387
| 157.892768
| 9.799819
| 28.839327
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 60.663671
| 28.442705
| 19.510334
| 0
| 4.794537
| 16.926095
| 0
| 9.799819
| 0
| 43.264776
| 11.505707
| 71.790574
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 44.670261
| 23.984494
| 0
| 23.968546
| 60.663671
| 0
| 0
| 0
| 23.55
| 0
| 4.794537
| 0
| 6.031115
| 22.978662
| 18.339451
| 35.474253
| 0
| 12.132734
| 58.330756
| 0
| 0
| 0
| 17.746527
| 0.730033
| 2.479162
| 2.600603
| 21.996752
| 2.657812
| 1.495912
| 0.515421
| 0.409091
| 26
| 0
| 3
| 0
| 3
| 3
| 2
| 2
| 0
| 2
| 4
| 0
| 1
| 0
| 4
| 3
| 4
| 0
| 3
| 3
| 0
| 1
| 4.160045
| 5
| 3.6559
| 107.063
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
0
|
CC(C)[C@@H]1OCCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)c(F)c1
| 13.608884
| 13.608884
| 0.017732
| -3.81123
| 0.892663
| 22.043478
| 340.42
| 319.252
| 340.125692
| 126
| 0
| 0.240178
| -0.377616
| 0.377616
| 0.240178
| 1.478261
| 2.217391
| 2.826087
| 32.233271
| 9.87539
| 2.294477
| -2.340354
| 2.259463
| -2.409075
| 7.891072
| -0.050188
| 2.52738
| 2.090895
| 697.767166
| 17.035169
| 13.2507
| 14.067197
| 10.847372
| 7.657999
| 9.141162
| 6.087086
| 7.854039
| 4.05808
| 5.479323
| 2.874025
| 3.979997
| -1.49
| 114,914.926824
| 17.857503
| 7.386629
| 4.282072
| 136.057291
| 4.736863
| 11.886442
| 0
| 10.023291
| 0
| 0
| 0
| 17.530307
| 5.261892
| 0
| 13.847474
| 42.876557
| 13.151638
| 16.562901
| 17.545075
| 10.023291
| 5.261892
| 4.722095
| 11.835812
| 37.688568
| 13.151638
| 29.579774
| 0
| 6.069221
| 4.722095
| 4.390415
| 0
| 0
| 27.673402
| 14.760154
| 28.984146
| 32.252569
| 23.094585
| 0
| 0
| 0
| 79.19
| 15.840512
| 12.808212
| 0
| 29.025564
| 12.524788
| 18.90801
| 12.132734
| 6.069221
| 13.847474
| 4.722095
| 9.998755
| 46.490947
| 0
| -0.174236
| 8.697827
| -0.176387
| -0.434865
| 4.950834
| 1.817541
| 5.056236
| -3.81123
| 0.5625
| 23
| 1
| 5
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 2
| 0
| 4
| 1
| 7
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 5.735076
| 2
| 2.42688
| 83.6055
| 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
|
0
|
C=C(Cl)CNC[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(OC)cc1
| 12.252488
| 12.252488
| 0.077611
| 0.077611
| 0.76717
| 20.26087
| 336.863
| 311.663
| 336.160456
| 126
| 0
| 0.224145
| -0.496768
| 0.496768
| 0.224145
| 1.347826
| 2.086957
| 2.73913
| 35.495705
| 10.027974
| 2.275718
| -2.2122
| 2.249486
| -2.412787
| 6.290112
| -0.1209
| 2.945349
| 1.79231
| 530.328052
| 16.65649
| 13.60831
| 14.364239
| 11.079719
| 8.04492
| 8.422884
| 6.038004
| 6.572526
| 4.252539
| 4.38617
| 3.050974
| 3.145466
| -1.52
| 173,304.318039
| 17.827957
| 8.942375
| 5.883007
| 142.793332
| 15.37044
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.733431
| 36.455735
| 24.16364
| 13.530619
| 9.5314
| 17.50812
| 0
| 10.633577
| 5.917906
| 31.725127
| 20.19931
| 41.440142
| 0
| 5.749512
| 15.37044
| 0
| 5.749512
| 11.60094
| 32.148331
| 11.215359
| 5.917906
| 24.825916
| 35.87669
| 0
| 0
| 0
| 50.36
| 0
| 4.794537
| 0
| 11.949021
| 23.91577
| 37.120185
| 0
| 7.109798
| 24.265468
| 17.212513
| 16.337803
| 5.127049
| 5.760191
| 12.252488
| 7.088218
| 0.994825
| 1.344095
| 7.862378
| 3.734667
| 5.146078
| 1.634454
| 0.5
| 23
| 2
| 4
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 3
| 2
| 5
| 0
| 8
| 1
| 0
| 1
| 0
| 0
| 6.93149
| 2
| 2.8647
| 93.8324
| 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
| 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
| 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
|
N#Cc1ccc2c(c1)CC[C@H]2NC(=O)CCc1ccc(Cl)c(Cl)c1
| 12.234613
| 12.234613
| 0.016928
| 0.016928
| 0.867357
| 15.625
| 359.256
| 343.128
| 358.063968
| 122
| 0
| 0.220309
| -0.349272
| 0.349272
| 0.220309
| 1.208333
| 2.041667
| 2.791667
| 35.498262
| 10.046943
| 2.23506
| -2.14061
| 2.314412
| -2.268203
| 6.415105
| -0.12134
| 2.976328
| 1.585846
| 826.60188
| 17.104084
| 12.98127
| 14.493128
| 11.562882
| 7.828022
| 8.583951
| 5.932632
| 6.747033
| 4.309807
| 5.048836
| 3.056514
| 3.377202
| -2.02
| 364,451.404593
| 16.824428
| 7.253535
| 3.721152
| 150.747757
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 35.334614
| 60.218288
| 6.420822
| 27.71978
| 4.794537
| 29.10906
| 5.261892
| 5.316789
| 0
| 31.725127
| 0
| 68.697275
| 0
| 6.069221
| 5.316789
| 0
| 0
| 23.20188
| 5.90718
| 17.63618
| 11.331113
| 41.13729
| 36.398202
| 10.045267
| 0
| 0
| 52.89
| 0
| 4.794537
| 0
| 11.949021
| 28.450361
| 29.531998
| 0
| 18.199101
| 18.199101
| 11.38601
| 28.463771
| 0
| 11.887011
| 12.234613
| 13.070282
| 3.936202
| 0.016928
| 13.284464
| 2.792722
| 0
| 0
| 0.263158
| 24
| 1
| 3
| 1
| 0
| 1
| 1
| 2
| 0
| 2
| 1
| 0
| 2
| 1
| 5
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 5.084857
| 3
| 4.60138
| 95.1447
| 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
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
COC(=O)C[C@]1(/N=C(/O)c2cnn(C(C)C)c2)CCOC1
| 11.539281
| 11.539281
| 0.089164
| -0.75287
| 0.505096
| 22.761905
| 295.339
| 274.171
| 295.153206
| 116
| 0
| 0.307572
| -0.492995
| 0.492995
| 0.307572
| 1.666667
| 2.428571
| 2.952381
| 16.524476
| 9.948998
| 2.378508
| -2.207401
| 2.280907
| -2.320541
| 5.920267
| -0.141543
| 3.074417
| 2.219249
| 530.076357
| 15.457819
| 12.574077
| 12.574077
| 9.955126
| 6.935528
| 6.935528
| 5.518017
| 5.518017
| 3.515421
| 3.515421
| 2.229547
| 2.229547
| -1.89
| 62,887.191521
| 15.497921
| 6.256538
| 3.604579
| 123.125337
| 14.580253
| 5.538925
| 0
| 5.897745
| 0
| 5.969305
| 9.47634
| 4.992405
| 5.098682
| 0
| 0
| 20.268296
| 18.845566
| 31.897796
| 19.37479
| 11.867051
| 0
| 9.780485
| 4.992405
| 38.269884
| 20.323561
| 17.957139
| 0
| 0
| 0
| 0
| 0
| 0
| 52.616549
| 14.268263
| 0
| 38.29441
| 17.386092
| 0
| 0
| 0
| 85.94
| 5.538925
| 9.901065
| 0
| 24.329713
| 25.198037
| 0
| 7.109798
| 17.07549
| 13.847474
| 10.091087
| 9.473726
| 11.772747
| 0
| 15.870652
| 14.379974
| -0.225239
| -0.494233
| 0.199438
| 3.946419
| 4.798176
| 1.3354
| 0.642857
| 21
| 1
| 7
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 6
| 1
| 7
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 4.617301
| 2
| 1.4908
| 76.5778
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 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
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCn1c(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)nnc1C(C)(C)CC#N
| 12.479045
| 12.479045
| 0.115092
| -0.496066
| 0.723318
| 21.714286
| 386.5
| 356.26
| 386.243024
| 152
| 0
| 0.41017
| -0.44368
| 0.44368
| 0.41017
| 1.285714
| 2
| 2.535714
| 16.570455
| 9.887613
| 2.479198
| -2.353979
| 2.362571
| -2.504123
| 5.697864
| 0.021388
| 3.260013
| 1.804234
| 800.598411
| 20.68987
| 17.47447
| 17.47447
| 13.069829
| 9.749298
| 9.749298
| 9.270076
| 9.270076
| 5.29474
| 5.29474
| 4.037972
| 4.037972
| -2.56
| 1,581,732.272678
| 20.1814
| 7.116014
| 3.705351
| 166.313292
| 14.536682
| 11.425455
| 0
| 5.948339
| 0
| 6.09324
| 4.5671
| 4.794537
| 5.261892
| 16.776299
| 19.923495
| 27.192033
| 31.470081
| 18.152903
| 9.5314
| 12.041579
| 5.261892
| 19.664373
| 0
| 77.104809
| 17.989423
| 18.47936
| 0
| 6.069221
| 4.89991
| 10.742876
| 0
| 0
| 56.531858
| 16.69661
| 11.331113
| 53.284734
| 12.654956
| 0
| 0
| 0
| 87.28
| 11.016041
| 4.794537
| 0
| 18.176922
| 26.055091
| 18.193565
| 0
| 0
| 50.161715
| 27.74543
| 9.998755
| 7.58913
| 0
| 16.543674
| 18.045953
| -0.894579
| 1.576829
| 2.546752
| 2.834182
| 15.424726
| 0
| 0.7
| 28
| 0
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 1
| 2
| 2
| 7
| 0
| 8
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 5.128969
| 3
| 2.85338
| 105.954
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 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
| 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
|
1
|
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
| 11.949693
| 11.949693
| 0.126633
| -0.603134
| 0.875191
| 38.958333
| 327.468
| 298.236
| 327.219829
| 130
| 0
| 0.115393
| -0.507956
| 0.507956
| 0.115393
| 1.083333
| 1.916667
| 2.708333
| 16.290363
| 9.492673
| 2.627549
| -2.639311
| 2.582172
| -2.723271
| 5.476048
| -0.168856
| 2.526212
| 1.591623
| 655.238872
| 16.363597
| 14.506567
| 14.506567
| 11.622759
| 9.911784
| 9.911784
| 8.816706
| 8.816706
| 7.797729
| 7.797729
| 6.318624
| 6.318624
| -1.06
| 367,619.466099
| 15.214983
| 5.217541
| 1.914825
| 144.230511
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 25.328832
| 74.247229
| 18.001588
| 5.601051
| 10.213055
| 0
| 0
| 4.89991
| 5.917906
| 74.845277
| 13.089513
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 39.845369
| 11.835812
| 5.917906
| 62.493476
| 18.199101
| 0
| 0
| 0
| 43.7
| 5.601051
| 10.213055
| 0
| 11.456831
| 5.749512
| 44.566771
| 43.354946
| 0
| 12.132734
| 10.966277
| 0
| 0
| 0
| 2.628168
| 22.024439
| 1.887759
| 1.205835
| 6.169113
| 10.464601
| 2.286752
| 0
| 0.714286
| 24
| 2
| 3
| 3
| 1
| 4
| 0
| 1
| 0
| 1
| 3
| 2
| 3
| 2
| 3
| 1
| 2
| 2
| 1
| 3
| 0
| 0
| 3.3077
| 5
| 3.3656
| 94.2256
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#CCCNC[C@@H]1CN(C(=O)c2ccc(OC)o2)CC[C@@H]1C
| 12.487189
| 12.487189
| 0.065903
| -0.065903
| 0.644986
| 21.409091
| 304.39
| 280.198
| 304.178693
| 120
| 0
| 0.289231
| -0.468466
| 0.468466
| 0.289231
| 1.590909
| 2.409091
| 3.090909
| 16.578768
| 9.865349
| 2.298405
| -2.364713
| 2.249191
| -2.458561
| 5.912776
| 0.057296
| 3.012271
| 1.911467
| 532.251513
| 15.949383
| 13.30135
| 13.30135
| 10.651397
| 7.726255
| 7.726255
| 5.758261
| 5.758261
| 4.247155
| 4.247155
| 2.74832
| 2.74832
| -1.93
| 122,623.523796
| 16.440677
| 7.902822
| 4.046997
| 131.548137
| 19.370712
| 0
| 5.760247
| 0
| 11.853487
| 0
| 4.794537
| 0
| 0
| 12.343784
| 6.923737
| 30.867757
| 32.121458
| 7.109798
| 13.948551
| 5.90718
| 0
| 10.216698
| 11.835812
| 19.76538
| 33.288823
| 17.892982
| 0
| 18.290092
| 10.053652
| 0
| 5.946308
| 0
| 44.095913
| 0
| 24.179596
| 30.320165
| 16.549885
| 0
| 0
| 0
| 54.71
| 0
| 4.794537
| 0
| 5.90718
| 23.542367
| 39.020669
| 7.109798
| 12.132734
| 4.89991
| 18.16096
| 15.577364
| 10.354847
| 0
| 14.354056
| 3.375034
| 0
| 4.285004
| 3.331387
| 6.988244
| 5.456703
| 1.521392
| 0.588235
| 22
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 4
| 1
| 5
| 2
| 6
| 0
| 1
| 1
| 0
| 0
| 5.905806
| 2
| 1.9993
| 84.7542
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO
| 11.944581
| 11.944581
| 0.093746
| -0.554404
| 0.120742
| 20.611111
| 522.676
| 472.276
| 522.340398
| 214
| 0
| 0.305362
| -0.46322
| 0.46322
| 0.305362
| 0.833333
| 1.472222
| 2.138889
| 16.627774
| 10.061627
| 2.435293
| -2.288499
| 2.250031
| -2.453491
| 5.6871
| -0.148734
| 3.2856
| 2.267924
| 507.116569
| 26.271528
| 22.150916
| 22.150916
| 17.671764
| 13.697623
| 13.697623
| 8.996473
| 8.996473
| 6.014914
| 6.014914
| 4.172007
| 4.172007
| -0.85
| 81,784,118.768544
| 33.17845
| 23.280198
| 15.41282
| 216.082467
| 43.74076
| 31.022748
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 58.29031
| 6.420822
| 6.420822
| 59.461938
| 48.535297
| 5.969305
| 0
| 0
| 0
| 95.547819
| 66.06882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 111.773573
| 33.215715
| 0
| 71.131953
| 0
| 0
| 0
| 0
| 133.14
| 24.415866
| 9.901065
| 0
| 72.038125
| 6.420822
| 19.262465
| 38.52493
| 0
| 0
| 6.923737
| 38.634233
| 33.834058
| 0
| 11.944581
| 27.383322
| 0
| -0.212876
| 0
| 9.174966
| 2.875949
| 0
| 0.961538
| 36
| 3
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 10
| 3
| 10
| 1
| 25
| 0
| 1
| 1
| 0
| 0
| 21.45558
| 1
| 1.9984
| 133.8394
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
0
|
C=C(C)Cn1c(Cc2ncccc2C)nnc1N1Cc2ccc(O)cc2C1
| 9.750738
| 9.750738
| 0.296592
| 0.296592
| 0.705882
| 13.037037
| 361.449
| 338.265
| 361.19026
| 138
| 0
| 0.227661
| -0.507955
| 0.507955
| 0.227661
| 1.185185
| 2
| 2.777778
| 16.254718
| 10.119727
| 2.251205
| -2.185894
| 2.300655
| -2.206399
| 5.465449
| 0.474391
| 3.199585
| 1.666168
| 1,007.55661
| 18.965891
| 15.682917
| 15.682917
| 13.00804
| 9.036826
| 9.036826
| 7.212326
| 7.212326
| 4.874414
| 4.874414
| 3.498021
| 3.498021
| -3.15
| 2,002,072.8805
| 17.273177
| 6.869616
| 3.425523
| 158.370291
| 10.006437
| 11.573916
| 0
| 5.948339
| 0
| 0
| 9.551078
| 0
| 0
| 10.197364
| 24.284774
| 48.73693
| 25.831113
| 12.11475
| 5.106527
| 5.948339
| 0
| 19.748442
| 0
| 39.902565
| 4.89991
| 76.889406
| 0
| 5.749512
| 4.89991
| 5.948339
| 5.749512
| 0
| 24.854969
| 26.055091
| 6.923737
| 35.132424
| 48.680719
| 0
| 0
| 0
| 67.07
| 0
| 5.106527
| 0
| 0
| 25.259846
| 40.711436
| 5.563451
| 6.066367
| 31.319682
| 44.217391
| 0
| 2.127173
| 0
| 6.687099
| 18.712079
| 5.535382
| 2.010367
| 9.539193
| 2.445258
| 10.276782
| 0
| 0.285714
| 27
| 1
| 6
| 0
| 1
| 1
| 0
| 1
| 2
| 3
| 0
| 0
| 6
| 1
| 6
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 4.394818
| 4
| 3.37422
| 104.6098
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| 9.550614
| 9.550614
| 0.184785
| -0.184785
| 0.788072
| 13.043478
| 324.771
| 311.667
| 324.077789
| 114
| 0
| 0.162988
| -0.388343
| 0.388343
| 0.162988
| 1.086957
| 1.913043
| 2.695652
| 35.495692
| 10.003091
| 2.221796
| -2.128813
| 2.276911
| -2.091485
| 6.311222
| 0.268397
| 2.919547
| 1.9974
| 902.211766
| 15.81119
| 12.147048
| 12.902977
| 11.275188
| 7.218903
| 7.596867
| 5.218311
| 5.654746
| 3.818955
| 4.054052
| 2.807266
| 2.979369
| -2.5
| 343,572.264808
| 14.115211
| 5.60712
| 2.341682
| 137.454291
| 5.106527
| 13.151638
| 11.648809
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 10.197364
| 41.932775
| 18.199101
| 16.149536
| 11.399071
| 5.106527
| 17.312625
| 0
| 14.764463
| 4.992405
| 13.151638
| 0
| 76.329282
| 0
| 5.687386
| 0
| 0
| 0
| 11.60094
| 25.582676
| 13.151638
| 0
| 22.775712
| 53.523341
| 5.022633
| 5.687386
| 0
| 63.3
| 0
| 5.106527
| 0
| 6.606882
| 23.216199
| 22.525974
| 0
| 0
| 53.098036
| 10.197364
| 16.593345
| 1.852284
| 6.212509
| 4.717911
| 18.372002
| 3.646547
| 1.191331
| 15.577591
| 0
| 0.207603
| 0
| 0.117647
| 23
| 1
| 5
| 0
| 1
| 1
| 0
| 2
| 1
| 3
| 0
| 0
| 5
| 1
| 6
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 3.441117
| 4
| 2.764
| 88.0768
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCNC(=O)Nc1ccc(NC(=O)c2cc(C)sn2)cc1
| 11.952271
| 11.952271
| 0.255754
| -0.310524
| 0.741489
| 9.863636
| 316.386
| 300.258
| 316.099397
| 114
| 0
| 0.318982
| -0.33441
| 0.33441
| 0.318982
| 1.227273
| 1.863636
| 2.409091
| 32.137122
| 10.240314
| 2.093289
| -2.073226
| 2.15169
| -2.280494
| 7.053962
| 0.101844
| 2.936786
| 1.925132
| 679.105824
| 15.949383
| 12.050274
| 12.86677
| 10.579719
| 6.587321
| 7.360718
| 4.477977
| 5.487076
| 2.668199
| 3.362017
| 1.64559
| 2.187881
| -2.67
| 107,874.028576
| 15.713829
| 7.370218
| 4.421397
| 131.962279
| 15.950366
| 5.693928
| 0
| 0
| 5.90718
| 6.031115
| 4.794537
| 4.794537
| 4.37354
| 6.578936
| 6.07602
| 48.788059
| 22.796676
| 0
| 9.589074
| 34.845553
| 0
| 9.690329
| 0
| 6.923737
| 17.178334
| 53.557866
| 0
| 0
| 15.950366
| 16.16931
| 0
| 11.532487
| 22.856591
| 0
| 6.923737
| 15.365612
| 42.986791
| 0
| 0
| 0
| 83.12
| 0
| 9.589074
| 0
| 11.938294
| 23.613457
| 4.877147
| 11.532487
| 36.407855
| 6.923737
| 26.902841
| 0
| 4.05361
| 1.286713
| 24.408491
| 8.027573
| 1.657658
| -0.255754
| 8.250138
| 1.595634
| 5.80927
| 0
| 0.133333
| 22
| 3
| 6
| 0
| 0
| 0
| 3
| 1
| 1
| 2
| 0
| 0
| 4
| 3
| 7
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 5.264288
| 2
| 3.01132
| 88.4646
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 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
| 1
|
0
|
C=CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc2c(c1)CCN2C
| 13.195825
| 13.195825
| 0.017793
| -0.476665
| 0.730904
| 24.285714
| 383.492
| 354.26
| 383.220892
| 150
| 0
| 0.253687
| -0.37404
| 0.37404
| 0.253687
| 1.214286
| 1.928571
| 2.678571
| 16.49085
| 10.061163
| 2.465499
| -2.272754
| 2.341596
| -2.446277
| 5.95486
| -0.14232
| 3.396854
| 1.451179
| 793.231699
| 19.836134
| 16.764692
| 16.764692
| 13.507239
| 10.18968
| 10.18968
| 8.021508
| 8.021508
| 6.386378
| 6.386378
| 4.894802
| 4.894802
| -2.34
| 3,648,095.194552
| 18.997236
| 7.585441
| 3.195417
| 166.279471
| 19.436592
| 6.103966
| 0
| 0
| 11.814359
| 0
| 9.589074
| 0
| 0
| 6.578936
| 6.07602
| 49.948755
| 37.932779
| 18.690564
| 14.325937
| 17.501746
| 0
| 9.799819
| 0
| 44.37385
| 38.188733
| 41.98096
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 73.09065
| 15.952222
| 0
| 35.686821
| 30.854057
| 0
| 0
| 0
| 53.09
| 6.103966
| 9.589074
| 0
| 23.898041
| 19.696395
| 31.370673
| 11.250838
| 12.999757
| 15.866187
| 30.659252
| 4.736863
| 5.514947
| 0
| 32.080842
| 0
| 3.24044
| 0.110486
| 6.272382
| 3.84159
| 8.18705
| 2.085598
| 0.545455
| 28
| 0
| 6
| 0
| 3
| 3
| 2
| 1
| 0
| 1
| 3
| 0
| 4
| 0
| 6
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 5.146515
| 4
| 2.0854
| 108.5865
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
| 12.840378
| 12.840378
| 0.04976
| 0.04976
| 0.799367
| 25.043478
| 312.413
| 288.221
| 312.183778
| 122
| 0
| 0.242284
| -0.331977
| 0.331977
| 0.242284
| 1.086957
| 1.869565
| 2.695652
| 16.164109
| 9.865301
| 2.393527
| -2.450189
| 2.341617
| -2.562698
| 5.87443
| -0.15162
| 2.612726
| 1.567619
| 621.550557
| 15.81119
| 13.538986
| 13.538986
| 11.237183
| 8.898896
| 8.898896
| 7.105439
| 7.105439
| 5.718236
| 5.718236
| 4.45003
| 4.45003
| -1.84
| 314,436.329784
| 14.733396
| 5.986649
| 2.642452
| 137.000869
| 9.799819
| 0
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 43.527933
| 30.389368
| 19.007419
| 12.586597
| 9.589074
| 11.814359
| 0
| 9.799819
| 5.917906
| 44.566771
| 19.634269
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 41.248448
| 16.009896
| 5.917906
| 49.272852
| 24.265468
| 0
| 0
| 0
| 40.62
| 0
| 9.589074
| 0
| 30.318863
| 6.544756
| 38.648865
| 17.547725
| 0
| 15.866187
| 18.199101
| 0
| 0
| 0
| 29.222437
| 0
| 2.557185
| 0.460742
| 8.416704
| 6.455969
| 1.720297
| 0
| 0.578947
| 23
| 0
| 4
| 1
| 2
| 3
| 2
| 1
| 0
| 1
| 1
| 0
| 2
| 0
| 4
| 2
| 1
| 1
| 1
| 2
| 0
| 1
| 3.834942
| 4
| 2.5349
| 87.755
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C1C(O)=C([C@H]2CC[C@@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
| 12.876205
| 12.876205
| 0.066337
| -0.435162
| 0.762436
| 23.115385
| 366.844
| 347.692
| 366.102272
| 132
| 0
| 0.227983
| -0.503812
| 0.503812
| 0.227983
| 0.769231
| 1.307692
| 1.923077
| 35.495692
| 9.719813
| 2.371368
| -2.312776
| 2.415442
| -2.279277
| 6.301421
| 0.091378
| 2.675783
| 1.557149
| 903.239533
| 18.258784
| 14.243604
| 14.999533
| 12.558551
| 8.929898
| 9.307863
| 7.066213
| 7.502648
| 5.607976
| 5.859952
| 4.210728
| 4.336716
| -2.39
| 1,130,293.62231
| 17.045406
| 6.729773
| 2.864339
| 156.857197
| 5.106527
| 0
| 11.54241
| 5.783245
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 47.999142
| 55.215284
| 21.722641
| 0
| 14.695602
| 23.16743
| 0
| 0
| 5.917906
| 31.601193
| 0
| 81.576194
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 16.673017
| 0
| 5.917906
| 57.880621
| 59.863206
| 5.022633
| 0
| 0
| 54.37
| 5.783245
| 14.695602
| 0
| 17.460316
| 22.617914
| 30.70592
| 5.563451
| 24.265468
| 12.132734
| 12.132734
| 11.60094
| 0
| 5.959059
| 25.336485
| 11.139491
| 2.267986
| -0.636475
| 14.62776
| 3.416805
| 0
| 0
| 0.272727
| 26
| 1
| 3
| 2
| 0
| 2
| 0
| 2
| 0
| 2
| 0
| 0
| 3
| 1
| 4
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 4.411989
| 4
| 5.5051
| 100.9088
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@@H]1C(=O)CC[C@@H]1CC(=O)N1CCC(N/C(O)=N/C2CCCCC2)CC1
| 12.518963
| 12.518963
| 0.033427
| 0.033427
| 0.59431
| 29.192308
| 363.502
| 330.238
| 363.252192
| 146
| 0
| 0.28208
| -0.480848
| 0.480848
| 0.28208
| 1.153846
| 1.846154
| 2.461538
| 16.283513
| 9.928587
| 2.336989
| -2.330176
| 2.313352
| -2.467314
| 5.845553
| -0.133209
| 2.948869
| 1.398172
| 534.419496
| 18.518297
| 15.95282
| 15.95282
| 12.524877
| 10.364354
| 10.364354
| 8.301805
| 8.301805
| 6.473753
| 6.473753
| 4.576591
| 4.576591
| -1.59
| 935,805.79998
| 19.179346
| 8.868369
| 4.981638
| 155.977954
| 15.323226
| 5.783245
| 0
| 5.90718
| 6.02168
| 0
| 9.589074
| 4.992405
| 0
| 0
| 26.186202
| 38.022014
| 37.890903
| 6.041841
| 14.695602
| 17.712105
| 0
| 10.216698
| 16.828217
| 83.215635
| 13.089513
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 52.891736
| 9.589074
| 11.835812
| 71.131953
| 4.992405
| 0
| 0
| 0
| 82
| 0
| 14.695602
| 0
| 35.848354
| 31.714401
| 32.104108
| 19.262465
| 0
| 11.823647
| 10.309193
| 0
| 0
| 0
| 30.517987
| 13.233403
| 0
| 0.733474
| 0.506824
| 9.464289
| 3.377356
| 0
| 0.85
| 26
| 2
| 6
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 2
| 6
| 1
| 4
| 2
| 1
| 3
| 0
| 0
| 6.541905
| 3
| 2.819
| 101.1865
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
| 13.547975
| 13.547975
| 0.133686
| -0.867662
| 0.353563
| 20.194444
| 491.544
| 462.312
| 491.205636
| 188
| 0
| 0.336574
| -0.46558
| 0.46558
| 0.336574
| 1.055556
| 1.75
| 2.416667
| 16.62853
| 9.799856
| 2.392033
| -2.304058
| 2.400451
| -2.336434
| 5.995336
| -0.384484
| 3.296166
| 1.598672
| 1,237.079914
| 25.819262
| 20.523197
| 20.523197
| 17.278096
| 11.766012
| 11.766012
| 9.015747
| 9.015747
| 6.551794
| 6.551794
| 4.889767
| 4.889767
| -3.98
| 126,713,326.430442
| 25.123066
| 10.739455
| 5.30708
| 209.084567
| 14.790515
| 6.103966
| 0
| 0
| 5.687386
| 11.938611
| 15.014228
| 9.589074
| 0
| 0
| 42.464569
| 31.395199
| 43.161082
| 29.097224
| 23.986111
| 17.625997
| 0
| 10.216698
| 0
| 38.834925
| 20.19931
| 98.378813
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 48.065108
| 25.607557
| 10.114318
| 37.313105
| 77.137591
| 0
| 0
| 0
| 111.01
| 22.779828
| 19.703393
| 0
| 22.937562
| 29.923108
| 13.089513
| 30.87235
| 19.913841
| 18.199101
| 22.349432
| 9.473726
| 10.933396
| 0
| 39.478299
| 14.517009
| 2.992464
| -2.047126
| 16.044296
| 0.38822
| 5.60005
| 1.260059
| 0.333333
| 36
| 1
| 9
| 0
| 2
| 2
| 0
| 2
| 0
| 2
| 2
| 0
| 8
| 1
| 9
| 2
| 7
| 0
| 1
| 1
| 0
| 0
| 7.494668
| 4
| 3.8203
| 132.6051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)N3N=C(c4ccco4)C[C@@H]3c3ccco3)c2)cc1
| 12.983988
| 12.983988
| 0.220118
| -0.682767
| 0.338125
| 14.694444
| 481.464
| 462.312
| 481.127385
| 178
| 0
| 0.338271
| -0.467059
| 0.467059
| 0.338271
| 1
| 1.805556
| 2.527778
| 16.537986
| 10.075164
| 2.357079
| -2.192378
| 2.329174
| -2.307899
| 6.009549
| -0.136255
| 3.685585
| 1.250108
| 1,433.66763
| 24.907202
| 18.865598
| 18.865598
| 17.601688
| 11.025416
| 11.025416
| 7.839852
| 7.839852
| 5.458695
| 5.458695
| 3.731291
| 3.731291
| -5.1
| 295,012,798.124668
| 22.680363
| 10.029188
| 4.879403
| 205.308114
| 18.308028
| 34.773044
| 6.606882
| 0
| 5.90718
| 5.969305
| 4.794537
| 9.80345
| 10.363299
| 0
| 6.066367
| 66.730038
| 6.420822
| 29.72245
| 27.897102
| 17.58817
| 5.261892
| 5.008913
| 5.101408
| 12.462662
| 6.606882
| 107.970129
| 0
| 17.568245
| 4.736863
| 0
| 11.499024
| 0
| 29.203965
| 9.5314
| 11.331113
| 39.904597
| 99.25844
| 0
| 0
| 0
| 118.27
| 24.525208
| 9.589074
| 0
| 5.563451
| 40.715477
| 0
| 23.601606
| 66.730038
| 6.069221
| 5.101408
| 23.569919
| 21.952793
| 0
| 25.643547
| 14.57357
| 1.322876
| 0.84999
| 21.543961
| 3.454847
| -0.508251
| 0
| 0.111111
| 36
| 0
| 9
| 0
| 1
| 1
| 1
| 2
| 2
| 4
| 1
| 0
| 8
| 0
| 9
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 6.31849
| 5
| 5.07128
| 126.1125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 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
|
1
|
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
| 12.88791
| 12.88791
| 0.003802
| -1.359493
| 0.138912
| 12.096774
| 777.088
| 754.912
| 776.854109
| 174
| 0
| 0.253419
| -0.394149
| 0.394149
| 0.253419
| 0.774194
| 1.129032
| 1.419355
| 126.914741
| 10.06244
| 2.300307
| -2.219828
| 2.356375
| -2.423511
| 14.115501
| -0.122694
| 2.722654
| 3.66266
| 776.325159
| 23.877951
| 16.155184
| 22.627679
| 14.529712
| 8.778798
| 12.015045
| 6.303238
| 9.539485
| 3.950697
| 7.186944
| 2.213325
| 6.628989
| -0.38
| 3,037,175.139955
| 28.652658
| 13.356646
| 7.304163
| 218.336602
| 41.483003
| 6.103966
| 0
| 0
| 17.721539
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 74.696349
| 3.570182
| 62.465863
| 39.916249
| 91.181537
| 0
| 10.633577
| 0
| 25.111385
| 31.744316
| 21.83745
| 0
| 0
| 15.950366
| 5.687386
| 0
| 67.772612
| 87.869352
| 4.794537
| 10.710547
| 27.639715
| 0
| 0
| 0
| 0
| 188.45
| 62.336715
| 39.916249
| 0
| 27.524836
| 0
| 0
| 6.923737
| 22.590871
| 45.181741
| 15.950366
| 0
| 0.745923
| 5.408687
| 37.877571
| 53.967503
| 0.115853
| -2.177345
| -1.890152
| -1.359493
| -0.828547
| 0
| 0.470588
| 31
| 8
| 11
| 0
| 0
| 0
| 3
| 1
| 0
| 1
| 1
| 0
| 8
| 8
| 14
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 12.345272
| 1
| -1.0143
| 135.7551
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CC(=O)N1CCC[C@H](C(=O)Nc2c(C)c(C)nn2-c2ccc(C#N)cc2)C1
| 12.847873
| 12.847873
| 0.00199
| -0.229934
| 0.904845
| 16.666667
| 365.437
| 342.253
| 365.185175
| 140
| 0
| 0.229936
| -0.342144
| 0.342144
| 0.229936
| 1.259259
| 1.962963
| 2.592593
| 16.155157
| 9.968
| 2.280565
| -2.308582
| 2.25059
| -2.425635
| 5.930776
| -0.13203
| 2.961247
| 1.847609
| 907.688669
| 19.551677
| 15.820529
| 15.820529
| 12.901086
| 9.035277
| 9.035277
| 6.922934
| 6.922934
| 5.079797
| 5.079797
| 3.311826
| 3.311826
| -3.14
| 1,336,102.872305
| 18.645149
| 7.621059
| 3.845494
| 158.129583
| 10.216698
| 5.817863
| 0
| 11.814359
| 0
| 0
| 9.589074
| 4.681803
| 10.360573
| 0
| 0
| 50.954586
| 25.576702
| 28.931893
| 9.589074
| 17.632222
| 5.261892
| 14.680394
| 5.917906
| 33.612855
| 18.406301
| 41.086299
| 0
| 11.756608
| 5.316789
| 5.817863
| 0
| 0
| 39.584267
| 9.589074
| 31.096493
| 36.586211
| 24.265468
| 0
| 5.687386
| 0
| 91.02
| 0
| 9.589074
| 0
| 17.732266
| 24.470827
| 29.786409
| 6.923737
| 33.847181
| 13.847474
| 16.484692
| 5.261892
| 1.689771
| 0
| 26.205151
| 16.514376
| 3.05702
| 0.300761
| 9.143969
| 1.586515
| 6.502438
| 0
| 0.4
| 27
| 1
| 7
| 0
| 1
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 5
| 1
| 7
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 5.262807
| 3
| 2.55782
| 101.3607
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 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
| 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
|
CN[C@@]1(c2ccccc2Cl)C[C@H](O)CCC1=O
| 12.21326
| 12.21326
| 0.095741
| -0.837292
| 0.846095
| 29.352941
| 253.729
| 237.601
| 253.086956
| 92
| 0
| 0.157148
| -0.393016
| 0.393016
| 0.157148
| 1.470588
| 2.176471
| 2.823529
| 35.495691
| 9.741815
| 2.436997
| -2.382189
| 2.37156
| -2.521584
| 6.313895
| -0.130341
| 2.33081
| 2.493412
| 435.182568
| 12.466255
| 9.741498
| 10.497427
| 8.098189
| 5.752259
| 6.130223
| 4.454975
| 4.862176
| 3.482864
| 3.812452
| 2.524058
| 2.821098
| -0.9
| 7,486.562477
| 12.554157
| 4.765053
| 2.10332
| 105.789051
| 10.423316
| 5.538925
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 29.800041
| 25.098312
| 17.864277
| 6.103966
| 9.901065
| 17.384185
| 0
| 5.316789
| 0
| 30.905357
| 7.047672
| 34.851553
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 24.041411
| 10.333462
| 0
| 24.825916
| 24.265468
| 5.022633
| 0
| 0
| 49.33
| 11.642892
| 9.901065
| 0
| 5.783245
| 24.285098
| 5.563451
| 0
| 13.114039
| 18.199101
| 5.316789
| 11.60094
| 0
| 6.16504
| 12.21326
| 13.430865
| -0.079961
| 0.095741
| 7.298128
| 0.835986
| 0
| 1.735386
| 0.461538
| 17
| 2
| 3
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 2
| 0
| 3
| 2
| 4
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 3.518895
| 2
| 1.8686
| 67.0545
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1cc(C)n(CCNc2ccc(C)c(NC(=O)c3cccc(C#N)c3)c2)n1
| 12.532067
| 12.532067
| 0.236119
| -0.236119
| 0.682917
| 10.357143
| 373.46
| 350.276
| 373.19026
| 142
| 0
| 0.255213
| -0.383122
| 0.383122
| 0.255213
| 1.142857
| 1.964286
| 2.678571
| 16.149175
| 10.103212
| 2.092485
| -2.127002
| 2.21049
| -2.1452
| 6.046227
| 0.102195
| 3.010395
| 1.660813
| 1,045.320944
| 20.095647
| 16.282905
| 16.282905
| 13.456729
| 9.131477
| 9.131477
| 6.753452
| 6.753452
| 4.495717
| 4.495717
| 2.998544
| 2.998544
| -3.59
| 2,234,056.330858
| 19.179346
| 8.400588
| 4.570201
| 164.361246
| 10.633577
| 0
| 0
| 0
| 5.90718
| 0
| 9.47634
| 0
| 10.360573
| 0
| 12.132734
| 62.732866
| 29.176908
| 23.871357
| 4.794537
| 17.281952
| 5.261892
| 9.780485
| 0
| 27.315968
| 17.178334
| 76.609147
| 0
| 6.069221
| 10.633577
| 11.374773
| 0
| 0
| 22.232421
| 6.544756
| 32.102324
| 32.872748
| 48.530937
| 0
| 0
| 0
| 82.74
| 0
| 4.794537
| 0
| 5.90718
| 11.126903
| 41.415593
| 0
| 24.265468
| 43.652116
| 27.867847
| 5.261892
| 1.973604
| 0
| 12.532067
| 19.764161
| 5.698986
| -0.236119
| 16.643515
| 0
| 7.457119
| 0
| 0.227273
| 28
| 2
| 6
| 0
| 0
| 0
| 1
| 2
| 1
| 3
| 0
| 0
| 5
| 2
| 6
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 5.754207
| 3
| 4.04444
| 110.4799
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@H](NC(=O)c1ccsc1)[C@H](C)Nc1ncccc1C#N
| 11.996004
| 11.996004
| 0.060569
| -0.105603
| 0.889527
| 13
| 300.387
| 284.259
| 300.104482
| 108
| 0
| 0.251901
| -0.364471
| 0.364471
| 0.251901
| 1.380952
| 2.190476
| 2.857143
| 32.133387
| 10.121659
| 2.169291
| -2.227638
| 2.125263
| -2.429762
| 7.07685
| 0.093732
| 3.016127
| 1.98115
| 647.943271
| 15.242276
| 11.829726
| 12.646223
| 10.113392
| 6.562351
| 7.50516
| 4.718547
| 5.498581
| 3.184684
| 3.867918
| 1.759976
| 2.395934
| -2.39
| 75,915.920846
| 15.007553
| 6.861339
| 3.79864
| 127.191987
| 10.633577
| 11.887084
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.983979
| 16.598677
| 0
| 0
| 37.426638
| 29.224039
| 5.563451
| 4.794537
| 23.061828
| 5.261892
| 10.300767
| 0
| 25.931156
| 5.316789
| 46.282973
| 0
| 6.069221
| 10.633577
| 5.817863
| 0
| 11.336786
| 22.97484
| 0
| 11.331113
| 29.768915
| 35.15607
| 0
| 0
| 0
| 77.81
| 0
| 4.794537
| 0
| 17.990861
| 16.944766
| 0
| 11.336786
| 24.395945
| 24.6076
| 21.686777
| 5.261892
| 0
| 1.488455
| 16.152304
| 18.82376
| 1.148436
| 0.433389
| 7.138357
| 1.629463
| 3.852502
| 0
| 0.266667
| 21
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 2
| 0
| 5
| 2
| 6
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 4.903424
| 2
| 2.63368
| 83.2839
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 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
| 1
| 0
| 0
|
0
|
CCOc1cc(/C=C/C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)ccc1O
| 12.23311
| 12.23311
| 0.024918
| -0.731508
| 0.726074
| 12.392857
| 378.472
| 352.264
| 378.194343
| 146
| 0
| 0.244788
| -0.504254
| 0.504254
| 0.244788
| 1.25
| 1.928571
| 2.5
| 16.484298
| 9.860836
| 2.160206
| -2.195816
| 2.27164
| -2.254385
| 5.918554
| -0.116369
| 2.660331
| 2.071411
| 887.543947
| 20.73384
| 16.691533
| 16.691533
| 13.239732
| 9.187354
| 9.187354
| 7.436217
| 7.436217
| 4.236602
| 4.236602
| 2.633497
| 2.633497
| -3.26
| 1,174,887.13861
| 21.044763
| 9.094594
| 5.617615
| 165.825
| 15.160179
| 6.041841
| 11.499024
| 5.90718
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 51.103047
| 47.237836
| 6.07602
| 12.676103
| 14.637928
| 11.9832
| 5.261892
| 5.316789
| 0
| 39.15178
| 6.606882
| 65.230944
| 0
| 17.568245
| 10.053652
| 0
| 11.499024
| 0
| 17.620589
| 10.209528
| 11.331113
| 50.427144
| 48.54059
| 0
| 6.07602
| 0
| 82.35
| 6.041841
| 15.162956
| 0
| 17.071682
| 17.919845
| 11.126903
| 12.142387
| 18.208754
| 31.189205
| 32.157222
| 4.736863
| 5.329848
| 0
| 12.23311
| 21.856386
| 2.632833
| 0.03063
| 13.918338
| 2.962698
| 8.619491
| 0
| 0.304348
| 28
| 2
| 5
| 0
| 0
| 0
| 1
| 2
| 0
| 2
| 1
| 0
| 4
| 2
| 5
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 6.835485
| 2
| 4.48268
| 109.9485
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCn1cccc1C(=O)N1CC[C@H]2CN(CC(=O)NC)C[C@H]21
| 12.904387
| 12.904387
| 0.030286
| 0.030286
| 0.808034
| 23.782609
| 316.405
| 292.213
| 316.189926
| 124
| 0
| 0.270289
| -0.358063
| 0.358063
| 0.270289
| 1.434783
| 2.26087
| 3
| 16.155613
| 10.051555
| 2.435182
| -2.249751
| 2.319537
| -2.414902
| 5.929625
| -0.121109
| 3.217803
| 1.693455
| 609.489468
| 16.396977
| 13.571986
| 13.571986
| 11.13456
| 8.136468
| 8.136468
| 6.316373
| 6.316373
| 4.904604
| 4.904604
| 3.765988
| 3.765988
| -2.08
| 262,022.481399
| 15.801966
| 6.579789
| 3.033623
| 136.286091
| 14.783798
| 5.693928
| 0
| 5.90718
| 5.90718
| 0
| 14.488984
| 0
| 0
| 6.578936
| 6.07602
| 24.471462
| 45.465382
| 6.544756
| 9.589074
| 11.814359
| 0
| 19.683708
| 5.917906
| 19.007419
| 33.226698
| 36.678461
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 65.449817
| 11.339294
| 5.917906
| 16.909287
| 30.984533
| 0
| 0
| 0
| 57.58
| 0
| 9.589074
| 0
| 17.8562
| 19.007419
| 31.749019
| 0
| 13.123692
| 27.796587
| 16.795634
| 0
| 1.930465
| 0
| 28.603261
| 2.661542
| 0.717872
| 0.597477
| 3.992581
| 4.724257
| 7.283632
| 1.65558
| 0.529412
| 23
| 1
| 6
| 0
| 2
| 2
| 2
| 0
| 1
| 1
| 2
| 0
| 4
| 1
| 6
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 4.520591
| 3
| 0.5664
| 88.0672
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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#CCCNC1(CNC(=O)C2CCN(CC#C)CC2)CCCCC1
| 12.547417
| 12.547417
| 0.036638
| 0.036638
| 0.552559
| 21.583333
| 329.488
| 298.24
| 329.246713
| 132
| 0
| 0.222773
| -0.354009
| 0.354009
| 0.222773
| 1.125
| 1.833333
| 2.458333
| 16.149794
| 9.808969
| 2.326353
| -2.389325
| 2.277371
| -2.554459
| 5.783921
| -0.126358
| 2.617689
| 1.794664
| 474.092879
| 17.252866
| 14.779901
| 14.779901
| 11.6886
| 9.310203
| 9.310203
| 7.194241
| 7.194241
| 5.454268
| 5.454268
| 3.927453
| 3.927453
| -1.49
| 276,009.134824
| 18.843044
| 9.720471
| 5.548634
| 146.68102
| 10.633577
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 18.767134
| 25.182899
| 38.772799
| 30.967166
| 6.544756
| 4.794537
| 5.90718
| 0
| 15.533487
| 5.917906
| 56.905498
| 32.723782
| 0
| 0
| 24.687568
| 10.633577
| 0
| 0
| 0
| 49.069797
| 4.794537
| 30.605474
| 51.366573
| 0
| 0
| 0
| 0
| 44.37
| 0
| 4.794537
| 0
| 17.364011
| 6.544756
| 58.283134
| 19.262465
| 0
| 0
| 27.374356
| 12.8467
| 0
| 0
| 14.791248
| 6.855256
| 0.036638
| 5.706474
| 0
| 19.267061
| 4.093322
| 0
| 0.75
| 24
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 1
| 7
| 1
| 1
| 2
| 0
| 0
| 7.631803
| 2
| 1.7636
| 98.2754
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
| 10.269176
| 10.269176
| 0.228511
| -1.068858
| 0.336025
| 14.714286
| 240.306
| 228.21
| 240.023849
| 82
| 0
| 0.320865
| -0.480063
| 0.480063
| 0.320865
| 1
| 1.285714
| 1.5
| 33.114601
| 10.376039
| 2.136715
| -2.065808
| 2.215078
| -2.330949
| 8.76307
| -0.138416
| 2.105692
| 3.468179
| 192.008185
| 11.137828
| 7.251035
| 8.884028
| 6.447265
| 3.659992
| 6.148026
| 2.458497
| 5.010782
| 1.212928
| 3.68649
| 0.385411
| 2.613236
| -0.44
| 819.113997
| 13.56
| 6.93244
| 6.080831
| 88.801437
| 21.68039
| 12.083682
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 21.587796
| 0
| 11.505707
| 0
| 19.802129
| 33.526407
| 0
| 0
| 11.467335
| 12.083682
| 11.505707
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 21.587796
| 45.741054
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 126.64
| 24.022292
| 9.589074
| 0
| 11.505707
| 0
| 0
| 21.587796
| 0
| 0
| 0
| 21.68039
| 0
| 0
| 20.538353
| 16.824682
| 10.423766
| -1.680695
| -1.845273
| 0
| 0
| 2.405833
| 0.666667
| 14
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 6
| 4
| 8
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 6.714563
| 0
| -0.8084
| 56.1384
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CN(C1CN(C(F)(F)c2cc(Cl)ncc2C#N)C1)[C@@H]1CCOC1
| 14.68777
| 14.68777
| 0.045397
| -3.234961
| 0.619043
| 23.043478
| 342.777
| 325.641
| 342.105895
| 124
| 0
| 0.332873
| -0.379761
| 0.379761
| 0.332873
| 1.478261
| 2.217391
| 2.826087
| 35.495697
| 10.004034
| 2.489472
| -2.482927
| 2.388201
| -2.640655
| 6.290015
| -0.202261
| 2.990671
| 1.705112
| 624.393158
| 16.61252
| 12.675931
| 13.43186
| 10.929889
| 7.418402
| 7.796366
| 5.947348
| 6.334597
| 4.63211
| 4.838809
| 3.021794
| 3.179698
| -1.33
| 156,741.046151
| 16.525072
| 6.285546
| 3.04163
| 137.948939
| 4.736863
| 11.222331
| 0
| 0
| 0
| 6.046464
| 4.89991
| 9.883888
| 14.042722
| 0
| 11.60094
| 19.534861
| 37.97692
| 17.733785
| 13.517693
| 11.60094
| 5.261892
| 14.783798
| 0
| 24.550967
| 33.350949
| 28.543223
| 0
| 6.069221
| 0
| 8.78083
| 0
| 11.60094
| 60.218428
| 10.783327
| 11.331113
| 17.547725
| 12.263211
| 5.15311
| 0
| 0
| 52.39
| 6.046464
| 8.78083
| 0
| 35.411366
| 12.648723
| 30.190824
| 0
| 6.069221
| 7.047672
| 9.883888
| 21.599694
| 34.718336
| 5.716454
| 6.873074
| 8.976467
| -0.536389
| 0
| -0.05001
| 2.020608
| 1.861311
| 1.947926
| 0.6
| 23
| 0
| 5
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 5
| 0
| 8
| 3
| 4
| 0
| 2
| 2
| 0
| 0
| 4.516047
| 3
| 2.06088
| 80.204
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 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
|
N#Cc1ccc(C2CCC(N3CCC4(CCOC4=O)CC3)CC2)cc1
| 12.018801
| 12.018801
| 0.052476
| -0.156558
| 0.773078
| 29.32
| 338.451
| 312.243
| 338.199428
| 132
| 0
| 0.311799
| -0.465225
| 0.465225
| 0.311799
| 1.04
| 1.72
| 2.28
| 16.540711
| 9.753162
| 2.466862
| -2.426835
| 2.42276
| -2.47225
| 5.782999
| -0.148364
| 3.025045
| 1.303313
| 660.131619
| 17.27781
| 14.746093
| 14.746093
| 12.199439
| 9.61488
| 9.61488
| 7.941477
| 7.941477
| 6.726214
| 6.726214
| 4.969693
| 4.969693
| -1.86
| 959,108.718247
| 16.599975
| 6.801837
| 3.180193
| 149.315522
| 9.636773
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 5.261892
| 0
| 12.132734
| 81.649356
| 6.041841
| 23.654545
| 9.5314
| 5.969305
| 5.261892
| 4.89991
| 5.41499
| 56.905498
| 19.696395
| 35.392371
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 36.607451
| 9.5314
| 16.746103
| 61.99056
| 24.265468
| 0
| 0
| 0
| 53.33
| 0
| 4.794537
| 0
| 11.384296
| 18.566629
| 37.915429
| 31.246738
| 0
| 12.132734
| 23.101865
| 9.998755
| 5.228869
| 0
| 14.635715
| 8.926236
| 1.962766
| 0.682046
| 10.985262
| 7.790284
| 2.705489
| 0
| 0.619048
| 25
| 0
| 4
| 1
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 4
| 0
| 4
| 2
| 2
| 1
| 2
| 3
| 1
| 0
| 4.516413
| 4
| 3.61358
| 94.97
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=c1[nH]c(=O)n(C2CCCO2)cc1F
| 12.853593
| 12.853593
| 0.450139
| -0.996068
| 0.692713
| 21.357143
| 200.169
| 191.097
| 200.05972
| 76
| 0
| 0.330121
| -0.357865
| 0.357865
| 0.330121
| 1.571429
| 2.357143
| 3
| 19.142225
| 10.319262
| 2.189919
| -2.110838
| 2.198158
| -2.330709
| 4.883017
| 0.051672
| 2.636033
| 2.471699
| 444.634993
| 10.129392
| 7.325944
| 7.325944
| 6.681541
| 4.308536
| 4.308536
| 3.111253
| 3.111253
| 2.140227
| 2.140227
| 1.454703
| 1.454703
| -1.43
| 2,343.433741
| 9.137814
| 3.375217
| 1.480599
| 78.136733
| 4.736863
| 6.227901
| 0
| 5.817221
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 4.390415
| 0
| 0
| 12.841643
| 6.606882
| 6.196844
| 9.127278
| 0
| 0
| 9.551078
| 0
| 19.069544
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 16.15796
| 4.736863
| 5.817221
| 19.069544
| 15.785918
| 0
| 0
| 0
| 64.09
| 23.294132
| 13.979489
| 0
| 0
| 13.027704
| 17.184765
| 0
| 0
| 4.983979
| 0
| 4.736863
| 19.115683
| 0
| 23.843002
| 0
| -1.631901
| -0.97213
| 0
| 1.925254
| 0.553425
| 0
| 0.5
| 14
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 6
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2.203007
| 2
| -0.0153
| 45.5037
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C(C)Cn1c(Cc2cnn(C)c2)nnc1N1CCN(C[C@@H]2CCOC2)CC1
| 5.521948
| 5.521948
| 0.698799
| 0.698799
| 0.670427
| 20.785714
| 385.516
| 354.268
| 385.259009
| 152
| 0
| 0.227141
| -0.381099
| 0.381099
| 0.227141
| 1.25
| 2.071429
| 2.714286
| 16.479371
| 10.090336
| 2.255436
| -2.358284
| 2.20628
| -2.483094
| 5.336273
| 0.16365
| 3.395879
| 1.436792
| 797.33622
| 19.509861
| 17.048969
| 17.048969
| 13.58052
| 10.172671
| 10.172671
| 8.175781
| 8.175781
| 5.552009
| 5.552009
| 4.091117
| 4.091117
| -2.19
| 3,910,707.304521
| 19.140577
| 8.445247
| 4.441991
| 166.328691
| 9.636773
| 5.824404
| 0
| 5.948339
| 0
| 0
| 14.148812
| 0
| 5.098682
| 10.197364
| 12.15204
| 24.825916
| 65.540758
| 12.803726
| 4.736863
| 5.948339
| 0
| 29.444858
| 12.965578
| 26.310137
| 50.837456
| 35.933583
| 0
| 0
| 4.89991
| 5.948339
| 0
| 0
| 75.382404
| 24.750113
| 5.917906
| 24.732415
| 24.545727
| 0
| 0
| 0
| 64.24
| 0
| 0
| 0
| 0
| 5.917906
| 81.812424
| 6.420822
| 0
| 24.123162
| 43.165637
| 4.736863
| 9.563731
| 0
| 4.926773
| 13.337554
| 2.251271
| 2.63146
| 0
| 5.857696
| 13.996267
| 1.935247
| 0.65
| 28
| 0
| 8
| 0
| 2
| 2
| 0
| 0
| 2
| 2
| 1
| 0
| 8
| 0
| 8
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 5.773104
| 4
| 1.337
| 108.429
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C1CC[C@H](N2C(=O)C3=C[C@@H]4O[C@@H]4C=C3C2=O)C(=O)N1
| 12.316066
| 12.316066
| 0.124924
| -0.905236
| 0.478091
| 35.2
| 274.232
| 264.152
| 274.058971
| 102
| 0
| 0.261564
| -0.360649
| 0.360649
| 0.261564
| 1.05
| 1.65
| 2.2
| 16.595154
| 10.00253
| 2.510551
| -2.269676
| 2.389987
| -2.537551
| 6.262313
| -0.148934
| 3.127125
| 1.685051
| 611.146956
| 14.016143
| 10.28942
| 10.28942
| 9.558551
| 6.371141
| 6.371141
| 5.173205
| 5.173205
| 3.933695
| 3.933695
| 2.848725
| 2.848725
| -2.28
| 76,946.041598
| 11.538697
| 3.633844
| 1.435006
| 112.785355
| 4.736863
| 18.249774
| 0
| 11.814359
| 11.814359
| 0
| 29.394847
| 0
| 0
| 0
| 0
| 18.572862
| 6.420822
| 11.146209
| 23.915012
| 23.628719
| 0
| 10.216698
| 0
| 31.091417
| 0
| 23.298249
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 46.778402
| 23.915012
| 0
| 12.841643
| 23.298249
| 0
| 0
| 0
| 96.08
| 23.76338
| 19.178149
| 0
| 30.956756
| 11.146209
| 4.89991
| 0
| 12.15204
| 0
| 5.316789
| 4.736863
| 5.227071
| 0
| 48.551668
| 2.158641
| 0.608241
| -1.935703
| -0.905236
| 3.295318
| 0
| 0
| 0.384615
| 20
| 1
| 7
| 1
| 3
| 4
| 4
| 0
| 0
| 0
| 3
| 0
| 5
| 1
| 7
| 3
| 1
| 0
| 3
| 3
| 0
| 0
| 2.096491
| 4
| -1.2058
| 62.8517
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCOC(=O)[C@H](C)[C@@H](C)NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C
| 12.299214
| 12.299214
| 0.142848
| -0.413087
| 0.744054
| 13.037037
| 371.441
| 346.241
| 371.19574
| 144
| 0
| 0.310214
| -0.465716
| 0.465716
| 0.310214
| 1.37037
| 2.074074
| 2.703704
| 16.532935
| 10.025656
| 2.22809
| -2.197132
| 2.179756
| -2.4036
| 5.783597
| -0.147927
| 3.033533
| 2.04969
| 896.862669
| 20.137464
| 16.36697
| 16.36697
| 12.794131
| 8.995553
| 8.995553
| 6.563548
| 6.563548
| 4.728167
| 4.728167
| 2.919131
| 2.919131
| -2.95
| 891,309.56007
| 20.362987
| 8.623381
| 4.423727
| 158.080592
| 10.053652
| 11.632673
| 5.647177
| 5.90718
| 0
| 5.969305
| 9.589074
| 9.499376
| 10.360573
| 0
| 0
| 46.602959
| 23.850518
| 18.721632
| 14.325937
| 17.523662
| 5.261892
| 19.914847
| 5.917906
| 53.50217
| 6.606882
| 28.711603
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 39.123266
| 20.746759
| 31.096493
| 49.706792
| 6.196844
| 0
| 5.647177
| 0
| 109.38
| 5.917906
| 9.589074
| 0
| 24.339147
| 24.238332
| 16.951307
| 6.196844
| 25.286609
| 13.847474
| 21.46867
| 9.998755
| 6.617334
| 0
| 28.533778
| 16.182887
| 3.512658
| -0.876657
| 1.760523
| 2.24954
| 9.35327
| 0
| 0.526316
| 27
| 1
| 8
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 2
| 0
| 7
| 1
| 8
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 6.503622
| 2
| 1.85432
| 98.8987
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(CCBr)N1CCN(C(=O)CCBr)CC1
| 11.585321
| 11.585321
| 0.170801
| 0.170801
| 0.711435
| 16.375
| 356.058
| 339.93
| 353.957852
| 92
| 0
| 0.22303
| -0.339124
| 0.339124
| 0.22303
| 0.8125
| 1.125
| 1.375
| 79.91976
| 10.240985
| 2.224013
| -2.343385
| 2.064611
| -2.502247
| 9.090338
| -0.138579
| 2.297548
| 2.33108
| 227.203584
| 11.966255
| 9.123707
| 12.2957
| 7.685071
| 5.362002
| 7.60494
| 3.639538
| 5.225534
| 2.601795
| 3.394793
| 1.683146
| 2.361526
| -0.1
| 3,905.831839
| 13.962893
| 7.269587
| 4.049472
| 112.595706
| 9.799819
| 0
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 31.859888
| 0
| 49.680848
| 0
| 9.589074
| 43.674247
| 0
| 9.799819
| 0
| 12.841643
| 36.839205
| 0
| 0
| 0
| 0
| 0
| 0
| 31.859888
| 58.453384
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 40.62
| 0
| 9.589074
| 0
| 11.814359
| 49.680848
| 0
| 0
| 0
| 9.799819
| 31.859888
| 0
| 0
| 6.509972
| 26.835669
| 1.405883
| 0
| 0.341603
| 0
| 1.0741
| 2.666107
| 0
| 0.8
| 16
| 0
| 4
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 6
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 6.344029
| 1
| 1.2272
| 69.982
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCN(CC)C(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C(C)=O)c1
| 12.16735
| 12.16735
| 0.064001
| -0.702705
| 0.57406
| 12.407407
| 379.501
| 346.237
| 379.247107
| 152
| 0
| 0.321319
| -0.49008
| 0.49008
| 0.321319
| 1.222222
| 1.851852
| 2.37037
| 16.489979
| 10.095593
| 2.160115
| -2.229881
| 2.2378
| -2.420642
| 5.987965
| 0.094994
| 2.586326
| 2.787158
| 636.604261
| 20.61252
| 17.257
| 17.257
| 12.567899
| 9.337606
| 9.337606
| 7.465296
| 7.465296
| 3.960023
| 3.960023
| 2.390981
| 2.390981
| -2.12
| 438,030.538681
| 22.920193
| 10.275274
| 7.96726
| 161.630974
| 25.376877
| 18.46036
| 5.783245
| 0
| 0
| 6.031115
| 4.794537
| 4.794537
| 0
| 0
| 0
| 59.741524
| 30.860581
| 5.563451
| 19.432465
| 17.501746
| 0
| 10.216698
| 0
| 53.185315
| 31.55794
| 23.762553
| 0
| 5.749512
| 15.37044
| 10.481923
| 5.749512
| 0
| 59.704839
| 0
| 0
| 51.900412
| 18.199101
| 0
| 0
| 0
| 90.9
| 6.103966
| 14.695602
| 0
| 23.960167
| 36.634619
| 0
| 6.923737
| 23.099011
| 34.618686
| 10.633577
| 4.736863
| 5.641273
| 0
| 25.790904
| 16.04374
| 0.790461
| 0.212399
| 4.701077
| -0.702705
| 12.939516
| 0
| 0.6
| 27
| 3
| 7
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 0
| 5
| 3
| 7
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 8.722639
| 1
| 2.8907
| 107.6437
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
0
|
CC(C(=O)NCCCNc1cnc(C#N)cn1)=C1CCCC1
| 11.991368
| 11.991368
| 0.050986
| 0.050986
| 0.620214
| 13.545455
| 299.378
| 278.21
| 299.17461
| 116
| 0
| 0.24637
| -0.368729
| 0.368729
| 0.24637
| 1.272727
| 2.045455
| 2.681818
| 16.149205
| 10.084375
| 2.13689
| -2.086003
| 2.261684
| -2.266749
| 5.931228
| -0.117022
| 3.083085
| 1.652789
| 577.548883
| 15.786246
| 12.854337
| 12.854337
| 10.702709
| 7.632906
| 7.632906
| 5.370573
| 5.370573
| 3.789649
| 3.789649
| 2.453742
| 2.453742
| -2.42
| 140,588.660225
| 15.959283
| 8.127809
| 4.552875
| 130.208396
| 10.633577
| 11.887084
| 5.693928
| 5.90718
| 0
| 0
| 4.794537
| 9.967957
| 5.261892
| 0
| 5.573105
| 39.027845
| 18.662617
| 12.393687
| 4.794537
| 11.725043
| 5.261892
| 15.284746
| 0
| 39.027845
| 18.406301
| 29.233824
| 0
| 6.069221
| 10.633577
| 5.817863
| 0
| 0
| 28.96465
| 4.794537
| 11.331113
| 44.721773
| 23.539896
| 0
| 0
| 0
| 90.7
| 0
| 4.794537
| 0
| 5.90718
| 24.601304
| 24.835569
| 30.808435
| 0
| 12.992959
| 20.601534
| 5.261892
| 0
| 0
| 19.992911
| 14.688692
| 2.500128
| 0.684857
| 1.923452
| 8.309944
| 3.233348
| 0
| 0.5
| 22
| 2
| 6
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 5
| 2
| 6
| 1
| 6
| 1
| 0
| 1
| 0
| 0
| 5.896091
| 2
| 2.15698
| 84.0314
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
| 13.174098
| 13.174098
| 0.084334
| -4.673597
| 0.06302
| 18.651163
| 685.708
| 663.532
| 685.017557
| 226
| 0
| 0.428874
| -0.476538
| 0.476538
| 0.428874
| 1.302326
| 2.046512
| 2.72093
| 32.195159
| 10.046018
| 2.544383
| -2.487203
| 2.456905
| -2.705597
| 8.069359
| -0.671
| 3.604896
| 1.311961
| 1,687.674057
| 30.888176
| 22.102036
| 26.26245
| 20.445711
| 12.13726
| 17.267923
| 8.727516
| 14.096163
| 5.769485
| 10.539646
| 3.895334
| 8.604013
| -3.39
| 3,089,871,608.277087
| 31.047903
| 12.687218
| 6.898635
| 259.189113
| 25.047728
| 30.767307
| 16.733343
| 16.667648
| 11.814359
| 13.715794
| 19.576279
| 18.910664
| 9.357519
| 23.098671
| 16.917598
| 6.923737
| 45.266725
| 5.693928
| 43.246699
| 82.766439
| 0
| 24.558195
| 12.203385
| 22.679107
| 17.447031
| 46.333064
| 0
| 11.257379
| 14.971183
| 5.131558
| 0
| 54.139531
| 81.405556
| 30.83392
| 0
| 12.748142
| 50.004028
| 0
| 11.257379
| 0
| 220.41
| 42.657552
| 24.055187
| 0
| 29.012738
| 20.777279
| 16.157289
| 34.860556
| 6.923737
| 46.608551
| 24.813998
| 14.624412
| 17.624482
| 4.403027
| 71.853749
| 19.045233
| 1.057638
| -2.839354
| 2.765848
| 3.795888
| 1.699234
| -2.766857
| 0.272727
| 43
| 5
| 16
| 0
| 2
| 2
| 2
| 0
| 3
| 3
| 2
| 0
| 13
| 5
| 21
| 5
| 11
| 0
| 1
| 1
| 0
| 0
| 9.160733
| 5
| 1.2197
| 158.0063
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 6
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
1
|
Nc1nc(=O)c2ncn(COCCO)c2[nH]1
| 11.375082
| 11.375082
| 0.029082
| -0.479483
| 0.554386
| 11.0625
| 225.208
| 214.12
| 225.086189
| 86
| 0
| 0.302124
| -0.393979
| 0.393979
| 0.302124
| 1.625
| 2.4375
| 3.1875
| 16.494624
| 10.525512
| 2.07664
| -2.038628
| 2.054424
| -2.126444
| 5.69793
| 0.049882
| 2.621037
| 2.360788
| 546.087625
| 11.543606
| 8.381372
| 8.381372
| 7.719545
| 4.61343
| 4.61343
| 3.099722
| 3.099722
| 1.974778
| 1.974778
| 1.306785
| 1.306785
| -1.93
| 5,884.227751
| 10.583243
| 4.289049
| 1.877231
| 89.695162
| 20.561036
| 12.377994
| 5.516701
| 5.948339
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 0
| 0
| 0
| 0
| 19.541084
| 9.84339
| 17.112217
| 0
| 19.519035
| 0
| 6.730817
| 18.947431
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 0
| 37.839327
| 11.46768
| 0
| 0
| 11.121857
| 0
| 11.163878
| 0
| 119.05
| 5.559267
| 4.794537
| 0
| 31.409621
| 5.647177
| 0
| 6.32732
| 4.5671
| 0
| 14.951936
| 15.577058
| 6.678571
| 0
| 21.524023
| 8.558696
| 5.603646
| 0.029082
| 0
| 1.445497
| 0.327151
| 0
| 0.375
| 16
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 7
| 3
| 8
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 2.837003
| 2
| -1.3318
| 55.5989
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
O=C(CCN/C(O)=C1/N=CC=CC1=O)Nc1ccccc1C(=O)NCc1ccccc1
| 12.564774
| 12.564774
| 0.005013
| -0.423709
| 0.387802
| 14.129032
| 418.453
| 396.277
| 418.164105
| 158
| 0
| 0.253159
| -0.493186
| 0.493186
| 0.253159
| 0.967742
| 1.709677
| 2.483871
| 16.276347
| 10.123686
| 2.15109
| -2.121843
| 2.154526
| -2.260757
| 6.088167
| -0.115719
| 2.784778
| 1.536072
| 1,058.255972
| 22.053831
| 16.668696
| 16.668696
| 15.041714
| 9.675374
| 9.675374
| 6.637565
| 6.637565
| 4.381178
| 4.381178
| 2.822799
| 2.822799
| -4.2
| 9,990,847.135567
| 21.507465
| 10.540461
| 6.136687
| 178.941532
| 21.056893
| 0
| 5.697039
| 17.573524
| 5.90718
| 0
| 14.383612
| 4.992405
| 0
| 0
| 42.464569
| 29.848226
| 25.724935
| 11.250838
| 19.490139
| 29.499591
| 0
| 10.633577
| 4.992405
| 12.965578
| 11.861545
| 89.456386
| 0
| 0
| 15.950366
| 5.687386
| 0
| 0
| 35.463489
| 16.133831
| 0
| 22.342262
| 83.321888
| 0
| 0
| 0
| 119.89
| 5.783245
| 19.490139
| 0
| 36.360076
| 17.795594
| 5.563451
| 18.366641
| 24.265468
| 30.331835
| 20.942771
| 0
| 0
| 0
| 40.315794
| 18.075608
| 1.591156
| -1.471811
| 16.220255
| 4.151676
| 0.450656
| 0
| 0.130435
| 31
| 4
| 8
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 6
| 4
| 8
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 7.312858
| 3
| 2.4716
| 117.5974
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 1
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 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](C)NC(=O)c2cn(C)c3ccc(F)cc23)C1
| 13.528099
| 13.528099
| 0.072594
| -0.334309
| 0.856415
| 16.583333
| 327.403
| 305.227
| 327.174691
| 126
| 0
| 0.253175
| -0.349719
| 0.349719
| 0.253175
| 1.5
| 2.25
| 2.958333
| 19.142144
| 9.91937
| 2.313445
| -2.419453
| 2.232227
| -2.552031
| 6.066417
| 0.068979
| 2.818959
| 1.656858
| 798.780183
| 17.26722
| 14.050519
| 14.050519
| 11.490402
| 8.205602
| 8.205602
| 6.551067
| 6.551067
| 4.819789
| 4.819789
| 3.278896
| 3.278896
| -2.32
| 234,650.135262
| 16.534724
| 6.659514
| 3.151499
| 141.17671
| 14.783798
| 5.817221
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.390415
| 0
| 12.343784
| 0
| 25.122838
| 62.162278
| 5.563451
| 9.184952
| 16.810105
| 0
| 14.783798
| 12.965578
| 19.3864
| 19.634269
| 35.776617
| 0
| 12.343784
| 5.316789
| 4.390415
| 0
| 0
| 41.050299
| 7.047672
| 24.078911
| 23.702547
| 24.395945
| 0
| 10.902925
| 0
| 37.27
| 0
| 9.184952
| 0
| 17.766241
| 16.867582
| 31.571792
| 12.132734
| 12.263211
| 18.538509
| 16.137133
| 6.42335
| 15.374581
| 0
| 14.896851
| 3.702864
| 1.36173
| 2.58684
| 4.592204
| 7.791094
| 4.836957
| 1.856879
| 0.421053
| 24
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 1
| 0
| 3
| 1
| 5
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 4.588051
| 3
| 2.3908
| 93.1852
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COC(=O)[C@]1(C)CCN(c2nnc(-c3ccc(C#N)[nH]3)n2Cc2ccccc2)C1
| 12.223824
| 12.223824
| 0.210761
| -0.570585
| 0.672343
| 18.586207
| 390.447
| 368.271
| 390.180424
| 148
| 0
| 0.312887
| -0.468545
| 0.468545
| 0.312887
| 1.275862
| 2.068966
| 2.758621
| 16.525266
| 9.900796
| 2.425772
| -2.226127
| 2.346442
| -2.334816
| 5.776759
| -0.149977
| 3.464608
| 1.723751
| 1,064.534371
| 20.432511
| 16.422444
| 16.422444
| 14.036155
| 9.438848
| 9.438848
| 7.516634
| 7.516634
| 5.396495
| 5.396495
| 3.775128
| 3.775128
| -3.6
| 6,435,329.690262
| 18.748939
| 7.431728
| 3.469868
| 168.287762
| 14.620751
| 11.763149
| 5.824404
| 5.948339
| 0
| 5.969305
| 9.361637
| 0
| 5.261892
| 10.197364
| 30.331835
| 31.040744
| 13.089513
| 24.763472
| 9.5314
| 11.917645
| 5.261892
| 19.748442
| 5.41499
| 19.889315
| 25.09922
| 53.721949
| 0
| 17.587554
| 4.89991
| 5.948339
| 0
| 0
| 45.917057
| 16.076157
| 16.746103
| 24.601938
| 42.464569
| 0
| 11.518332
| 0
| 99.83
| 5.41499
| 4.794537
| 0
| 5.969305
| 43.521763
| 11.257379
| 7.109798
| 6.066367
| 47.889039
| 26.150473
| 9.998755
| 7.012009
| 0
| 17.3735
| 17.979426
| 1.733301
| 1.137955
| 15.709555
| 0.688776
| 3.694576
| 1.420904
| 0.333333
| 29
| 1
| 8
| 0
| 1
| 1
| 0
| 1
| 2
| 3
| 1
| 0
| 7
| 1
| 8
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 4.804725
| 4
| 2.58258
| 107.0207
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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
|
CC[C@@H]1CO[C@@H](C)CN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O
| 12.682067
| 12.682067
| 0.007927
| -0.730895
| 0.779866
| 24.821429
| 384.436
| 360.244
| 384.179755
| 148
| 0
| 0.328963
| -0.37453
| 0.37453
| 0.328963
| 1.321429
| 2.035714
| 2.678571
| 16.491006
| 10.070999
| 2.392941
| -2.381024
| 2.225298
| -2.511018
| 6.209587
| -0.14414
| 2.990266
| 1.617372
| 801.418868
| 20.258784
| 16.05162
| 16.05162
| 13.439091
| 9.498932
| 9.498932
| 7.125199
| 7.125199
| 5.180063
| 5.180063
| 3.555627
| 3.555627
| -2.92
| 2,189,066.197029
| 19.830934
| 8.398834
| 3.993669
| 163.589151
| 14.953561
| 6.041841
| 0
| 5.90718
| 5.90718
| 6.031115
| 9.589074
| 9.694447
| 5.261892
| 0
| 6.923737
| 44.030849
| 12.965578
| 36.072748
| 19.120475
| 23.53286
| 5.261892
| 10.216698
| 0
| 51.297587
| 18.051548
| 29.82892
| 0
| 6.069221
| 10.216698
| 10.481923
| 0
| 0
| 54.08467
| 14.325937
| 11.331113
| 38.673391
| 24.265468
| 0
| 0
| 0
| 102.74
| 12.072955
| 14.383612
| 0
| 36.80181
| 24.402476
| 11.320731
| 0
| 24.265468
| 24.816605
| 5.316789
| 9.998755
| 5.618539
| 0
| 40.48648
| 11.518678
| 0.853284
| -0.411327
| 7.024649
| 1.231657
| 5.011373
| 0
| 0.5
| 28
| 1
| 8
| 0
| 2
| 2
| 4
| 1
| 0
| 1
| 3
| 0
| 5
| 1
| 8
| 2
| 5
| 0
| 2
| 2
| 0
| 0
| 5.948454
| 3
| 1.78918
| 101.4027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
| 12.041409
| 12.041409
| 0.048014
| -3.267389
| 0.716703
| 17.076923
| 371.426
| 354.29
| 371.116444
| 134
| 0
| 0.213492
| -0.346035
| 0.346035
| 0.213492
| 1.384615
| 2.192308
| 2.923077
| 32.233383
| 9.890857
| 2.492816
| -2.473353
| 2.353066
| -2.638873
| 7.886259
| 0.071879
| 3.260521
| 1.685278
| 1,103.023545
| 18.363597
| 14.123205
| 14.939701
| 12.48826
| 8.173615
| 9.78278
| 6.363664
| 8.621241
| 4.803633
| 6.578221
| 3.28129
| 4.520449
| -2.77
| 1,034,201.485182
| 16.685205
| 5.894036
| 2.476614
| 149.887805
| 4.983979
| 17.513423
| 0
| 10.023291
| 0
| 0
| 4.681803
| 18.385754
| 14.665789
| 0
| 0
| 12.990104
| 36.432876
| 30.133668
| 8.417797
| 21.056693
| 5.261892
| 29.037636
| 0
| 18.883484
| 18.842366
| 30.984218
| 0
| 17.326601
| 0
| 0
| 0
| 0
| 56.2978
| 15.562216
| 11.331113
| 13.344559
| 30.984218
| 0
| 22.290781
| 0
| 120.56
| 15.562216
| 13.679689
| 0
| 25.263188
| 0
| 22.290781
| 10.632536
| 23.999227
| 12.263211
| 26.119839
| 0
| 27.18854
| 0
| 11.565567
| 14.520169
| 1.635117
| 0.048014
| 4.055353
| 6.971631
| 2.116332
| -3.267389
| 0.375
| 26
| 1
| 9
| 0
| 1
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 7
| 1
| 10
| 4
| 5
| 0
| 1
| 1
| 0
| 0
| 3.782431
| 4
| 1.09568
| 94.3475
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@@H]1C(=NNc2ncccn2)CCCN1Cc1ccccc1
| 4.52631
| 4.52631
| 0.32423
| 0.32423
| 0.8812
| 20.954545
| 295.39
| 274.222
| 295.179696
| 114
| 0
| 0.242907
| -0.291057
| 0.291057
| 0.242907
| 1.181818
| 1.954545
| 2.727273
| 15.360072
| 10.001165
| 2.237167
| -2.339201
| 2.176717
| -2.431261
| 5.898767
| 0.224435
| 2.575109
| 1.655681
| 611.461128
| 15.20046
| 12.813434
| 12.813434
| 10.8265
| 7.701962
| 7.701962
| 5.522944
| 5.522944
| 4.001984
| 4.001984
| 2.738417
| 2.738417
| -2.27
| 163,941.741182
| 14.658286
| 7.133193
| 3.678398
| 130.651711
| 0
| 0
| 0
| 5.948339
| 0
| 0
| 4.89991
| 15.393748
| 5.101408
| 0
| 30.331835
| 37.939955
| 24.980284
| 5.711685
| 0
| 11.660024
| 0
| 14.867867
| 5.101408
| 32.351978
| 11.970548
| 54.355341
| 0
| 0
| 5.425791
| 5.948339
| 0
| 0
| 33.166149
| 6.544756
| 0
| 25.328832
| 53.893297
| 0
| 0
| 0
| 53.41
| 0
| 0
| 0
| 0
| 11.99018
| 31.642841
| 5.563451
| 18.460054
| 0
| 62.650638
| 0
| 0
| 0
| 10.727558
| 4.52631
| 5.472511
| 0.543873
| 12.705025
| 5.572099
| 4.285958
| 0
| 0.352941
| 22
| 1
| 5
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 5
| 1
| 5
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 4.752745
| 3
| 2.929
| 88.6377
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 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
|
1
|
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
| 15.102264
| 15.102264
| 0.044521
| -1.309554
| 0.850293
| 20.111111
| 375.4
| 353.224
| 375.159434
| 144
| 0
| 0.340723
| -0.492238
| 0.492238
| 0.340723
| 1.407407
| 2.148148
| 2.740741
| 19.142221
| 10.067472
| 2.315172
| -2.346541
| 2.432861
| -2.492574
| 5.967229
| 0.069451
| 3.457595
| 2.031229
| 983.3042
| 19.292164
| 15.289285
| 15.289285
| 12.917923
| 9.089626
| 9.089626
| 7.253095
| 7.253095
| 5.257984
| 5.257984
| 3.859587
| 3.859587
| -2.61
| 2,352,395.215524
| 17.786405
| 6.525467
| 2.934416
| 154.8865
| 24.627188
| 11.250838
| 11.566733
| 5.42879
| 0
| 5.969305
| 4.794537
| 9.184952
| 0
| 0
| 0
| 25.831748
| 37.914794
| 18.012722
| 19.028343
| 22.559616
| 0
| 9.883888
| 0
| 31.849062
| 31.643976
| 33.867211
| 0
| 5.749512
| 20.382352
| 10.077801
| 5.749512
| 0
| 48.42884
| 0
| 5.817221
| 36.16521
| 17.057748
| 0
| 10.902925
| 0
| 83.8
| 17.215317
| 14.695602
| 4.390415
| 23.033357
| 30.043112
| 25.452767
| 13.306641
| 4.5671
| 11.823647
| 5.316789
| 4.736863
| 22.466326
| 0
| 26.100344
| 12.745231
| -0.237002
| -1.591522
| 1.450927
| 3.143234
| 3.96794
| 1.454524
| 0.473684
| 27
| 2
| 7
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 1
| 0
| 6
| 2
| 8
| 2
| 4
| 1
| 1
| 2
| 0
| 1
| 4.298689
| 4
| 1.9804
| 99.626
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCOCCN1CCN(C(=O)[C@H](F)c2ccccc2)CC1
| 14.263582
| 14.263582
| 0.423847
| -1.566042
| 0.570786
| 17.227273
| 306.381
| 283.197
| 306.174356
| 120
| 0
| 0.261388
| -0.376081
| 0.376081
| 0.261388
| 1.272727
| 1.954545
| 2.590909
| 19.144297
| 10.098681
| 2.276274
| -2.347998
| 2.201077
| -2.497974
| 5.818633
| -0.138221
| 2.58615
| 1.760858
| 472.807099
| 15.786246
| 12.787194
| 12.787194
| 10.719545
| 7.608968
| 7.608968
| 5.303756
| 5.303756
| 3.78056
| 3.78056
| 2.477054
| 2.477054
| -1.72
| 114,080.234645
| 16.647107
| 8.657065
| 4.644961
| 130.710602
| 9.636773
| 0
| 0
| 6.171675
| 5.90718
| 0
| 9.694447
| 4.390415
| 0
| 6.578936
| 36.407855
| 5.563451
| 32.723782
| 13.213764
| 13.921815
| 5.90718
| 0
| 9.799819
| 0
| 6.171675
| 45.937546
| 48.550243
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 61.644545
| 9.5314
| 0
| 11.735127
| 42.986791
| 0
| 0
| 0
| 32.78
| 12.078855
| 9.184952
| 0
| 0
| 31.866728
| 19.634269
| 0
| 35.241398
| 6.066367
| 11.478845
| 4.736863
| 19.619215
| 0
| 16.035762
| 0
| 0.423847
| -0.436336
| 8.603364
| 0.157743
| 8.263071
| 0
| 0.470588
| 22
| 0
| 4
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 3
| 0
| 5
| 1
| 7
| 0
| 1
| 1
| 0
| 0
| 6.550686
| 2
| 2.044
| 84.327
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
| 13.0179
| 13.0179
| 0.038311
| -1.115613
| 0.577617
| 28.529412
| 246.194
| 235.106
| 246.0652
| 94
| 0
| 0.330123
| -0.393569
| 0.393569
| 0.330123
| 1.588235
| 2.294118
| 2.882353
| 19.142227
| 10.169822
| 2.34617
| -2.13406
| 2.264921
| -2.335491
| 4.904968
| -0.04617
| 2.645469
| 2.335396
| 524.852878
| 12.576986
| 8.667965
| 8.667965
| 8.024076
| 4.97982
| 4.97982
| 3.758393
| 3.758393
| 2.618683
| 2.618683
| 1.724878
| 1.724878
| -1.51
| 7,965.508655
| 11.960432
| 4.396577
| 2.14138
| 94.090142
| 14.949918
| 12.331868
| 0
| 5.817221
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 4.390415
| 0
| 0
| 0
| 6.420822
| 18.907692
| 19.340333
| 0
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 38.578948
| 4.736863
| 5.817221
| 12.648723
| 15.785918
| 0
| 0
| 0
| 104.55
| 42.108947
| 19.086017
| 0
| 6.420822
| 0
| 10.763943
| 0
| 4.983979
| 0
| 0
| 9.84339
| 19.019619
| 0
| 23.999546
| 18.33426
| -1.934543
| -1.115613
| 0
| -1.898759
| -0.404511
| 0
| 0.555556
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 3
| 0
| 6
| 3
| 8
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 3.093233
| 2
| -1.6836
| 52.9003
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1nc[nH]c1C(=O)N1CC[C@H](CNC(=O)C/N=C/c2ccco2)[C@@H]1c1cccnc1
| 13.169082
| 13.169082
| 0.014845
| -0.184426
| 0.568236
| 18.548387
| 420.473
| 396.281
| 420.190989
| 160
| 0
| 0.272226
| -0.463399
| 0.463399
| 0.272226
| 1.387097
| 2.290323
| 3
| 16.332542
| 9.941301
| 2.389277
| -2.282131
| 2.372481
| -2.364765
| 5.93516
| -0.119396
| 3.532795
| 1.431067
| 1,044.407762
| 21.631181
| 17.192879
| 17.192879
| 15.13103
| 10.141059
| 10.141059
| 7.430728
| 7.430728
| 5.410671
| 5.410671
| 3.907757
| 3.907757
| -3.75
| 19,587,304.807367
| 20.519859
| 9.375591
| 4.709793
| 179.16003
| 19.617828
| 17.998932
| 0
| 5.90718
| 5.90718
| 0
| 19.565458
| 4.983979
| 0
| 0
| 6.066367
| 37.107112
| 31.401106
| 30.540852
| 14.006225
| 18.02896
| 0
| 25.168634
| 10.910311
| 19.3864
| 19.634269
| 71.961193
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 57.515075
| 4.794537
| 12.841643
| 39.968755
| 58.659194
| 0
| 0
| 0
| 116.48
| 0
| 9.589074
| 0
| 30.318863
| 30.237616
| 11.984273
| 12.541921
| 37.713321
| 17.032644
| 25.261129
| 4.417151
| 5.161433
| 0
| 42.675793
| 2.948245
| 2.104217
| 0.389378
| 7.168378
| 8.862834
| 2.856387
| 0
| 0.318182
| 31
| 2
| 9
| 0
| 1
| 1
| 2
| 0
| 3
| 3
| 2
| 0
| 6
| 2
| 9
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 6.205993
| 4
| 2.14482
| 113.6249
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
| 11.323574
| 11.323574
| 0.056319
| -3.524909
| 0.676087
| 10.904762
| 308.315
| 296.219
| 308.046692
| 110
| 0
| 0.272815
| -0.454899
| 0.454899
| 0.272815
| 1.142857
| 1.809524
| 2.380952
| 32.233101
| 10.236534
| 2.147737
| -2.113472
| 2.330399
| -2.10088
| 7.915302
| -0.384467
| 2.398898
| 2.429177
| 759.386017
| 15.457819
| 11.015505
| 11.832002
| 9.849155
| 5.841427
| 7.732838
| 4.226914
| 5.97537
| 2.44238
| 3.033084
| 1.608585
| 2.17669
| -2.61
| 40,099.974691
| 14.791945
| 5.795978
| 4.180172
| 120.930598
| 4.736863
| 5.749512
| 5.749512
| 10.023291
| 5.687386
| 0
| 14.836413
| 8.417797
| 0
| 0
| 18.199101
| 18.199101
| 6.066367
| 22.932834
| 18.077971
| 21.398064
| 0
| 0
| 0
| 0
| 10.977864
| 58.645255
| 0
| 11.499024
| 9.458958
| 11.374773
| 11.499024
| 0
| 19.596877
| 10.023291
| 10.114318
| 0
| 48.530937
| 0
| 0
| 0
| 98.54
| 14.946602
| 18.532115
| 0
| 17.124284
| 5.749512
| 6.255769
| 18.199101
| 30.331835
| 0
| 4.722095
| 4.736863
| 30.422715
| 0
| 10.232193
| 10.813464
| -0.063023
| 0.495717
| 12.220362
| 0.986815
| 0
| -3.524909
| 0.076923
| 21
| 1
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 5
| 1
| 8
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 4.082561
| 2
| 2.7586
| 78.0789
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#Cc1cccnc1N1CC[C@](O)(CNC(=O)C2CCOCC2)C1
| 12.202201
| 12.202201
| 0.013218
| -0.994966
| 0.830977
| 24.583333
| 330.388
| 308.212
| 330.169191
| 128
| 0
| 0.222888
| -0.386122
| 0.386122
| 0.222888
| 1.541667
| 2.333333
| 3.083333
| 16.4745
| 9.979017
| 2.377438
| -2.265012
| 2.269993
| -2.467494
| 5.783622
| -0.128473
| 3.026751
| 1.571966
| 638.96798
| 16.993353
| 13.571606
| 13.571606
| 11.611104
| 8.291283
| 8.291283
| 6.48672
| 6.48672
| 4.722691
| 4.722691
| 3.273521
| 3.273521
| -2.17
| 413,006.263381
| 16.679545
| 7.156995
| 3.659994
| 140.790271
| 20.060089
| 17.488135
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 0
| 31.395199
| 44.962783
| 5.563451
| 14.637928
| 11.725043
| 5.261892
| 10.300767
| 5.917906
| 24.863516
| 37.747943
| 23.893029
| 0
| 6.069221
| 10.216698
| 5.817863
| 0
| 0
| 54.44677
| 9.5314
| 17.249019
| 24.825916
| 18.329578
| 0
| 0
| 0
| 98.48
| 5.601051
| 15.162956
| 0
| 18.369842
| 44.105413
| 12.841643
| 0
| 18.329578
| 4.89991
| 16.369988
| 4.736863
| 5.263163
| 0
| 18.360982
| 22.803811
| -0.501456
| 0.5493
| 5.561244
| 3.633605
| 2.412684
| 0
| 0.588235
| 24
| 2
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 6
| 2
| 7
| 3
| 4
| 0
| 2
| 2
| 0
| 0
| 4.973976
| 3
| 0.43728
| 87.2845
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1
| 11.00533
| 11.00533
| 0.004116
| -0.480867
| 0.522602
| 14.521739
| 314.257
| 304.177
| 314.065119
| 116
| 0
| 0.313871
| -0.479137
| 0.479137
| 0.313871
| 1.304348
| 2.043478
| 2.652174
| 16.628295
| 10.146716
| 2.211976
| -2.051893
| 2.236133
| -2.218173
| 5.972041
| -0.384431
| 3.114638
| 1.741139
| 821.948102
| 16.396977
| 11.61762
| 11.61762
| 11.024877
| 6.494261
| 6.494261
| 4.613759
| 4.613759
| 3.054376
| 3.054376
| 1.947276
| 1.947276
| -3.49
| 235,566.270329
| 14.447386
| 5.715864
| 3.074511
| 128.86611
| 9.523678
| 18.065251
| 0
| 0
| 11.594566
| 6.02168
| 14.908855
| 5.008913
| 10.093812
| 0
| 0
| 24.265468
| 17.696186
| 11.137912
| 19.241527
| 23.830847
| 0
| 5.008913
| 10.093812
| 0
| 6.544756
| 52.272768
| 0
| 11.323699
| 0
| 5.687386
| 0
| 0
| 39.726968
| 4.794537
| 10.114318
| 5.760247
| 50.909166
| 0
| 11.323699
| 0
| 121.54
| 16.852171
| 20.015383
| 0
| 12.232143
| 17.083946
| 5.008913
| 18.347335
| 24.265468
| 0
| 10.093812
| 4.417151
| 5.539676
| 0
| 24.465804
| 24.897597
| 0.672745
| 0.423982
| 8.79436
| 1.332569
| -0.126734
| 0
| 0.071429
| 23
| 1
| 9
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 6
| 1
| 9
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 3.590404
| 3
| 1.9449
| 80.1692
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C1CCC(C(C[C@@H]2CCCCN2)C2CCCCC2)CC1
| 3.827744
| 3.827744
| 0.858892
| 0.858892
| 0.735407
| 30.75
| 277.496
| 242.216
| 277.27695
| 116
| 0
| 0.006986
| -0.313972
| 0.313972
| 0.006986
| 0.65
| 1.2
| 1.7
| 14.912451
| 9.669244
| 2.327512
| -2.402109
| 2.421706
| -2.389209
| 4.857176
| 0.117964
| 2.55178
| 1.60838
| 238.939815
| 13.62311
| 13.416003
| 13.416003
| 9.932653
| 9.666633
| 9.666633
| 7.842567
| 7.842567
| 6.479716
| 6.479716
| 5.348141
| 5.348141
| -0.04
| 71,858.112512
| 14.878958
| 7.82306
| 3.995017
| 125.840578
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 70.629038
| 43.560939
| 6.041841
| 0
| 0
| 0
| 0
| 5.316789
| 17.753718
| 95.933344
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 12.586597
| 0
| 17.753718
| 89.891503
| 0
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 0
| 23.795559
| 70.752973
| 25.683286
| 0
| 5.316789
| 0
| 0
| 0
| 0
| 3.827744
| 0
| 3.219771
| 0.858892
| 21.142482
| 1.284444
| 0
| 1
| 20
| 1
| 1
| 2
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 4
| 2
| 1
| 3
| 0
| 0
| 5.819949
| 3
| 5.2954
| 86.8987
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(CSc1ccncc1)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
| 12.285745
| 12.285745
| 0.147517
| -1.249334
| 0.461767
| 22.28
| 381.435
| 366.315
| 381.045313
| 132
| 0
| 0.352217
| -0.47656
| 0.47656
| 0.352217
| 1.4
| 2.12
| 2.76
| 32.167809
| 10.02894
| 2.535172
| -2.48901
| 2.396816
| -2.703644
| 8.000198
| -0.150125
| 2.632468
| 1.607781
| 739.942193
| 17.974327
| 12.915518
| 14.548511
| 12.024076
| 7.356555
| 9.390908
| 5.34201
| 7.495757
| 3.776831
| 6.12849
| 2.6033
| 4.633788
| -2.04
| 422,616.436447
| 17.772454
| 7.46063
| 3.505166
| 151.228157
| 15.529843
| 17.112753
| 0
| 5.90718
| 5.90718
| 5.969305
| 19.472963
| 4.794537
| 0
| 23.52377
| 0
| 17.705839
| 23.042024
| 12.359736
| 24.596666
| 41.307435
| 0
| 15.200677
| 0
| 16.311197
| 18.112589
| 35.796565
| 0
| 0
| 5.316789
| 0
| 0
| 23.52377
| 67.408911
| 14.383612
| 0
| 0
| 40.692049
| 0
| 0
| 0
| 119.83
| 29.899081
| 24.596666
| 0
| 17.357073
| 11.325958
| 9.795393
| 23.52377
| 24.526421
| 0
| 10.300767
| 0
| 0
| 2.654116
| 41.673705
| 20.762593
| 0.132434
| -1.558219
| 2.821258
| 3.259419
| -0.411972
| 0
| 0.333333
| 25
| 3
| 8
| 0
| 2
| 2
| 2
| 0
| 1
| 1
| 2
| 0
| 7
| 3
| 10
| 3
| 6
| 0
| 1
| 1
| 0
| 0
| 5.303748
| 3
| -0.0954
| 91.7313
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C(C)CN(C)C(=O)Nc1cc(Br)ccc1Br
| 11.849007
| 11.849007
| 0.16037
| -0.16037
| 0.801591
| 9.882353
| 362.065
| 347.953
| 359.947287
| 92
| 0
| 0.321406
| -0.323621
| 0.323621
| 0.321406
| 1.470588
| 2.117647
| 2.705882
| 79.919762
| 10.291478
| 2.101038
| -2.18118
| 2.258169
| -2.320557
| 9.105965
| 0.225596
| 2.220242
| 2.734998
| 446.131811
| 12.999636
| 9.757655
| 12.929648
| 7.896755
| 5.014277
| 6.600274
| 3.86749
| 5.637502
| 2.023794
| 3.208547
| 1.280602
| 1.987438
| -0.81
| 4,325.032284
| 14.251767
| 6.211664
| 4.516226
| 118.137766
| 10.216698
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 28.081984
| 41.052782
| 22.537867
| 5.687386
| 4.794537
| 43.578389
| 0
| 4.89991
| 0
| 6.923737
| 18.909217
| 39.29658
| 0
| 0
| 5.316789
| 10.481923
| 0
| 31.859888
| 24.523453
| 0
| 0
| 6.923737
| 39.29658
| 0
| 0
| 0
| 32.34
| 0
| 4.794537
| 0
| 6.031115
| 6.544756
| 20.20593
| 0
| 11.947582
| 25.122838
| 43.755612
| 0
| 1.76049
| 6.750978
| 13.428053
| 2.825162
| 1.674906
| 0
| 5.457071
| 0
| 6.204627
| 1.732046
| 0.25
| 17
| 1
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 5
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 5.207482
| 1
| 4.2514
| 78.3047
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
0
|
CN1CCN(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)c3cc(C#N)ccc3F)C2)CC1
| 14.212528
| 14.212528
| 0.046735
| -0.659195
| 0.711801
| 26.333333
| 457.55
| 425.294
| 457.248918
| 178
| 0
| 0.253823
| -0.377431
| 0.377431
| 0.253823
| 1.272727
| 2.060606
| 2.818182
| 19.142198
| 9.718401
| 2.468519
| -2.504745
| 2.395346
| -2.608749
| 5.944331
| -0.151573
| 2.835678
| 1.422804
| 927.165038
| 23.424074
| 19.186246
| 19.186246
| 15.897816
| 11.682354
| 11.682354
| 9.497858
| 9.497858
| 7.236577
| 7.236577
| 5.178878
| 5.178878
| -2.54
| 28,593,675.486476
| 23.612584
| 10.160983
| 5.346299
| 193.806935
| 19.853471
| 5.817221
| 0
| 5.90718
| 5.90718
| 0
| 14.488984
| 4.390415
| 5.261892
| 0
| 0
| 44.509238
| 57.835167
| 29.844847
| 18.716352
| 11.814359
| 5.261892
| 20.016518
| 5.41499
| 25.366431
| 66.012605
| 35.143225
| 0
| 6.069221
| 5.316789
| 4.390415
| 0
| 0
| 98.63066
| 9.5314
| 22.563324
| 35.183905
| 18.199101
| 0
| 0
| 0
| 88.91
| 17.139391
| 13.979489
| 0
| 23.138049
| 32.785908
| 51.507858
| 12.132734
| 0
| 10.969131
| 22.16428
| 9.998755
| 20.263517
| 0
| 32.232656
| 11.943775
| -0.303482
| -1.097872
| 5.687907
| 2.360724
| 6.238668
| 2.090773
| 0.625
| 33
| 1
| 8
| 0
| 3
| 3
| 2
| 1
| 0
| 1
| 2
| 0
| 6
| 1
| 9
| 3
| 5
| 0
| 3
| 3
| 0
| 0
| 7.270517
| 4
| 1.07228
| 119.9892
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C(C)Cn1c(-c2ncccn2)nnc1N1CCC(c2ccc(F)cc2)CC1
| 13.18464
| 13.18464
| 0.190053
| -0.190053
| 0.631612
| 15
| 378.455
| 355.271
| 378.196823
| 144
| 0
| 0.227416
| -0.34085
| 0.34085
| 0.227416
| 1.107143
| 1.785714
| 2.428571
| 19.142144
| 9.894336
| 2.257222
| -2.326051
| 2.308765
| -2.346687
| 5.487361
| 0.493016
| 3.120507
| 1.553004
| 942.786972
| 19.509861
| 15.922689
| 15.922689
| 13.614194
| 9.469623
| 9.469623
| 7.25213
| 7.25213
| 5.044268
| 5.044268
| 3.672
| 3.672
| -3.09
| 3,805,320.498794
| 18.281558
| 7.878913
| 3.784175
| 163.326183
| 4.89991
| 5.817221
| 5.824404
| 11.772744
| 0
| 0
| 4.5671
| 14.358372
| 0
| 10.197364
| 24.284774
| 49.445839
| 32.027956
| 0
| 4.390415
| 5.948339
| 0
| 24.73242
| 0
| 32.228043
| 17.989423
| 66.258235
| 0
| 11.648809
| 4.89991
| 10.338754
| 0
| 0
| 37.821933
| 6.544756
| 5.817221
| 31.246738
| 54.877563
| 0
| 11.648809
| 0
| 59.73
| 0
| 4.390415
| 0
| 5.817221
| 24.111471
| 37.4526
| 17.696186
| 18.460054
| 23.623571
| 31.644166
| 0
| 15.222226
| 0
| 10.894294
| 8.81187
| 2.210423
| 2.279627
| 8.645759
| 5.386336
| 8.382798
| 0
| 0.333333
| 28
| 0
| 6
| 0
| 1
| 1
| 0
| 1
| 2
| 3
| 0
| 0
| 6
| 0
| 7
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 5.144243
| 4
| 3.8343
| 106.45
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
| 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=C[C@@H]1OCC[C@H]1C(=O)N1CC([C@@H](C)NC(=O)c2ccn(C)c2)C1
| 12.519542
| 12.519542
| 0.03869
| -0.16041
| 0.824635
| 25.166667
| 331.416
| 306.216
| 331.189592
| 130
| 0
| 0.252537
| -0.373305
| 0.373305
| 0.252537
| 1.458333
| 2.208333
| 2.833333
| 16.492523
| 9.89188
| 2.408846
| -2.434606
| 2.28174
| -2.585916
| 5.938078
| -0.143088
| 3.131392
| 1.478262
| 633.208431
| 17.26722
| 14.273508
| 14.273508
| 11.490402
| 8.450677
| 8.450677
| 6.797362
| 6.797362
| 5.066713
| 5.066713
| 3.396782
| 3.396782
| -2.08
| 284,443.132036
| 16.766467
| 6.807566
| 3.239035
| 142.004745
| 19.520661
| 0
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 6.578936
| 6.07602
| 19.410926
| 51.097501
| 17.585324
| 14.325937
| 11.814359
| 0
| 14.783798
| 18.883484
| 25.490366
| 19.696395
| 36.678461
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 53.123571
| 16.579072
| 11.835812
| 23.702547
| 31.11501
| 0
| 0
| 0
| 63.57
| 0
| 9.589074
| 0
| 29.878073
| 31.177752
| 6.420822
| 0
| 18.339231
| 29.635262
| 11.895724
| 4.736863
| 7.358197
| 0
| 26.572978
| 3.029315
| 0.660681
| 0.280377
| 1.838466
| 5.968285
| 7.73726
| 1.887776
| 0.555556
| 24
| 1
| 6
| 0
| 2
| 2
| 2
| 0
| 1
| 1
| 3
| 0
| 4
| 1
| 6
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 4.755785
| 3
| 1.1929
| 90.4552
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
C=CCCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)Cn1c(C)cc(C)nc1=O
| 12.252504
| 12.252504
| 0.052516
| -0.354597
| 0.595065
| 25.333333
| 330.432
| 304.224
| 330.205576
| 130
| 0
| 0.347941
| -0.351133
| 0.351133
| 0.347941
| 1.416667
| 2.125
| 2.75
| 16.155601
| 10.250652
| 2.555115
| -2.191974
| 2.449349
| -2.386784
| 5.76315
| -0.12166
| 2.942905
| 1.471408
| 684.749443
| 17.26722
| 14.494636
| 14.494636
| 11.490402
| 8.670159
| 8.670159
| 7.019109
| 7.019109
| 5.128029
| 5.128029
| 3.811666
| 3.811666
| -1.95
| 309,511.196061
| 16.892061
| 6.888185
| 3.585211
| 142.121335
| 10.216698
| 6.544756
| 0
| 5.90718
| 0
| 5.689743
| 9.361637
| 4.794537
| 4.983979
| 6.578936
| 6.07602
| 51.136053
| 30.51921
| 0
| 4.794537
| 5.90718
| 0
| 19.767777
| 11.835812
| 39.275715
| 19.634269
| 40.593459
| 0
| 0
| 11.006532
| 0
| 0
| 0
| 46.034278
| 11.339294
| 25.683286
| 24.229499
| 23.51586
| 0
| 0
| 0
| 67.23
| 0
| 9.589074
| 0
| 24.18352
| 17.52974
| 38.16984
| 4.5671
| 6.923737
| 19.066124
| 21.779613
| 0
| 1.43262
| 0
| 30.543526
| 3.091979
| 1.09861
| 1.057172
| 2.101255
| 4.17754
| 10.663964
| 0
| 0.611111
| 24
| 1
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 3
| 0
| 5
| 1
| 6
| 2
| 7
| 1
| 1
| 2
| 0
| 0
| 4.848152
| 3
| 0.87274
| 92.7527
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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
|
1
|
C[C@@]12Cc3cn[nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
| 11.025796
| 11.025796
| 0.145665
| -0.453688
| 0.752491
| 53
| 328.5
| 296.244
| 328.251464
| 132
| 0
| 0.067547
| -0.389603
| 0.389603
| 0.067547
| 1.083333
| 1.875
| 2.708333
| 16.285575
| 9.443281
| 2.626759
| -2.60418
| 2.67066
| -2.55999
| 5.255741
| -0.139039
| 3.060846
| 1.50467
| 664.550951
| 16.742276
| 15.438033
| 15.438033
| 11.35092
| 10.085788
| 10.085788
| 10.180299
| 10.180299
| 9.456746
| 9.456746
| 7.712763
| 7.712763
| -0.83
| 477,938.91732
| 15.426881
| 4.661092
| 1.749161
| 145.168532
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 5.098682
| 0
| 5.098682
| 0
| 13.847474
| 98.355367
| 5.693928
| 11.797894
| 5.106527
| 0
| 0
| 10.197364
| 34.501605
| 77.738835
| 0
| 17.454223
| 0
| 0
| 0
| 0
| 0
| 0
| 20.904942
| 12.841643
| 34.501605
| 70.553521
| 6.196844
| 0
| 0
| 0
| 48.91
| 5.601051
| 5.106527
| 0
| 5.41499
| 5.41499
| 30.092446
| 56.203131
| 0
| 0
| 37.165419
| 0
| 0
| 0
| 0
| 18.598451
| 3.008437
| 3.214298
| 0
| 12.008598
| 7.086883
| 0
| 0.857143
| 24
| 2
| 3
| 4
| 0
| 4
| 0
| 0
| 1
| 1
| 7
| 0
| 2
| 2
| 3
| 1
| 0
| 3
| 0
| 3
| 0
| 0
| 2.996088
| 5
| 4.1181
| 94.4955
| 0
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H](O)CC(C)=C[C@@H]21
| 10.68447
| 10.68447
| 0.011289
| -0.45559
| 0.620909
| 27.708333
| 330.468
| 300.228
| 330.219495
| 132
| 0
| 0.127416
| -0.507497
| 0.507497
| 0.127416
| 1.25
| 2
| 2.708333
| 16.50611
| 9.66194
| 2.487998
| -2.480954
| 2.530307
| -2.50692
| 5.538137
| -0.053409
| 2.443818
| 2.020023
| 644.729097
| 17.482763
| 15.302311
| 15.302311
| 11.330536
| 9.233242
| 9.233242
| 8.025433
| 8.025433
| 5.55473
| 5.55473
| 4.494803
| 4.494803
| -1.48
| 194,378.832445
| 17.346505
| 6.436819
| 3.063446
| 144.906282
| 14.949918
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.414505
| 57.729862
| 17.399264
| 6.103966
| 14.949918
| 0
| 0
| 0
| 5.917906
| 77.42198
| 0
| 34.908762
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 21.918072
| 6.420822
| 5.917906
| 70.423044
| 23.781859
| 0
| 0
| 0
| 49.69
| 11.705017
| 10.213055
| 0
| 11.835812
| 12.170333
| 29.718058
| 18.414748
| 0
| 19.913841
| 25.989862
| 4.736863
| 6.272956
| 0
| 0
| 21.306743
| 2.698575
| 1.066
| 3.976425
| 6.920229
| 8.342405
| 0
| 0.619048
| 24
| 2
| 3
| 1
| 1
| 2
| 0
| 1
| 0
| 1
| 3
| 0
| 3
| 2
| 3
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 4.652347
| 3
| 4.7066
| 96.6546
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
0
|
C=C(C)C(C)(C)C(=O)NC[C@@H](Nc1nc(CC)ns1)C(C)C
| 12.311083
| 12.311083
| 0.000962
| -0.555906
| 0.720373
| 13.045455
| 324.494
| 296.27
| 324.198383
| 124
| 0
| 0.229299
| -0.355518
| 0.355518
| 0.229299
| 1.409091
| 2.045455
| 2.5
| 32.137139
| 9.848131
| 2.286503
| -2.27134
| 2.240741
| -2.443381
| 7.092198
| -0.127142
| 2.895657
| 2.652092
| 521.970412
| 16.913849
| 14.486945
| 15.303441
| 10.178776
| 7.714367
| 8.487764
| 6.479514
| 7.231361
| 4.015054
| 4.699165
| 1.685629
| 2.397675
| -1.43
| 55,298.364621
| 18.618614
| 7.718128
| 4.796856
| 137.332985
| 10.633577
| 5.824404
| 0
| 11.038738
| 0
| 0
| 4.794537
| 4.983979
| 4.37354
| 0
| 32.923252
| 26.689118
| 30.539905
| 5.41499
| 4.794537
| 22.571225
| 0
| 14.674307
| 11.332897
| 54.005086
| 11.861545
| 17.976445
| 0
| 0
| 10.633577
| 5.131558
| 0
| 11.532487
| 27.851295
| 11.215359
| 11.332897
| 47.366828
| 12.15204
| 0
| 0
| 0
| 66.91
| 5.41499
| 4.794537
| 0
| 11.949021
| 12.462662
| 22.949889
| 11.532487
| 0
| 27.694949
| 40.417506
| 0
| 4.273868
| 1.365516
| 16.735586
| 7.20709
| 0.301286
| 1.211699
| 0.113451
| 0.827443
| 16.380727
| 0
| 0.6875
| 22
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 5
| 2
| 6
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 6.531857
| 1
| 3.2555
| 93.1404
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COc1ccc2nc([S@+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1
| 12.680258
| 12.680258
| 0.277212
| -1.328285
| 0.718988
| 12.375
| 345.424
| 326.272
| 345.114712
| 126
| 0
| 0.321504
| -0.608694
| 0.608694
| 0.321504
| 1.208333
| 2
| 2.708333
| 32.227883
| 10.133546
| 2.207829
| -2.126355
| 2.268184
| -2.102046
| 7.900239
| 0.406856
| 3.006598
| 1.884483
| 878.888425
| 17.26722
| 14.043928
| 14.860425
| 11.528407
| 7.443492
| 8.762424
| 5.461049
| 6.827466
| 3.900564
| 5.060845
| 2.609255
| 3.709322
| -2.25
| 353,332.364507
| 16.602299
| 6.70259
| 3.04525
| 142.96481
| 14.026476
| 11.499024
| 5.752854
| 0
| 0
| 5.156436
| 9.967957
| 0
| 4.983979
| 0
| 0
| 25.980209
| 34.565968
| 30.946925
| 14.026476
| 22.209256
| 0
| 14.951936
| 0
| 24.756764
| 14.219595
| 41.216776
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 33.724281
| 16.928708
| 13.847474
| 16.820831
| 29.552381
| 0
| 11.033401
| 0
| 83.09
| 11.175854
| 4.55275
| 0
| 5.752854
| 5.156436
| 39.353256
| 0
| 20.416439
| 32.046576
| 14.951936
| 9.473726
| 23.273809
| -1.328285
| 11.901664
| 0.429625
| 4.15926
| 1.787034
| 5.497644
| 1.737963
| 3.862183
| 3.234659
| 0.294118
| 24
| 1
| 6
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 0
| 5
| 1
| 7
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 4.6366
| 3
| 2.89974
| 93.0211
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 13.281337
| 13.281337
| 0.193145
| -3.865004
| 0.412555
| 25.75
| 539.592
| 514.392
| 539.114455
| 194
| 0
| 0.341417
| -0.479673
| 0.479673
| 0.341417
| 1.138889
| 1.777778
| 2.333333
| 32.233285
| 9.953745
| 2.639276
| -2.435411
| 2.503709
| -2.707985
| 8.013214
| -0.160748
| 3.307582
| 1.514963
| 1,237.953864
| 26.576621
| 19.573455
| 21.206448
| 16.735907
| 10.916233
| 13.644198
| 9.146931
| 12.824629
| 6.252037
| 8.96299
| 4.541982
| 6.962944
| -3.33
| 59,644,056.116077
| 25.753665
| 8.957271
| 4.362451
| 210.752997
| 20.640014
| 23.499395
| 0
| 21.837651
| 0
| 18.031534
| 9.589074
| 32.006534
| 0
| 11.761885
| 30.331835
| 19.410926
| 4.747022
| 19.345282
| 37.49701
| 51.63107
| 0
| 24.738613
| 0
| 42.093892
| 19.345282
| 35.895287
| 0
| 0
| 10.633577
| 9.589074
| 0
| 11.761885
| 99.025113
| 24.406903
| 0
| 25.452767
| 30.331835
| 0
| 0
| 0
| 173.5
| 68.115603
| 37.49701
| 0
| 13.089513
| 14.768577
| 6.255769
| 16.661795
| 44.17931
| 0
| 10.633577
| 0
| 23.31234
| 1.259405
| 65.020364
| 14.042909
| 0.362418
| -2.423339
| 2.758496
| 0.849875
| 3.015869
| -3.865004
| 0.47619
| 36
| 3
| 13
| 0
| 3
| 3
| 6
| 1
| 0
| 1
| 4
| 0
| 8
| 3
| 15
| 3
| 6
| 0
| 3
| 3
| 0
| 0
| 6.407849
| 4
| -0.2338
| 127.025
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 2
|
0
|
CCOC(=O)C(C)(C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C(C)(C)NCCC#N)CC1
| 13.347782
| 13.347782
| 0.049917
| -1.193068
| 0.347625
| 20.5625
| 448.608
| 408.288
| 448.304956
| 180
| 0
| 0.32056
| -0.465197
| 0.465197
| 0.32056
| 1.03125
| 1.6875
| 2.28125
| 16.534469
| 9.808909
| 2.450645
| -2.45815
| 2.339698
| -2.579833
| 6.015433
| -0.165048
| 2.780477
| 2.015304
| 720.00108
| 23.940947
| 20.407509
| 20.407509
| 15.056915
| 11.955166
| 11.955166
| 9.996668
| 9.996668
| 6.839894
| 6.839894
| 4.846585
| 4.846585
| -2.14
| 7,412,961.861374
| 26.115035
| 11.131149
| 6.003939
| 192.181478
| 19.853471
| 5.41499
| 0
| 11.814359
| 0
| 5.969305
| 14.383612
| 0
| 5.261892
| 0
| 0
| 72.6407
| 38.641688
| 18.215029
| 19.120475
| 17.783665
| 5.261892
| 15.116608
| 11.332897
| 84.724382
| 32.785908
| 0
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 71.950158
| 19.120475
| 22.664009
| 73.143616
| 0
| 0
| 0
| 0
| 102.74
| 16.923221
| 14.383612
| 0
| 24.463082
| 38.517753
| 32.104108
| 0
| 20.771212
| 23.647294
| 11.38601
| 9.998755
| 5.152407
| 0
| 42.559269
| 11.91286
| -1.901213
| -0.256743
| 2.19092
| 5.003808
| 11.50536
| 0
| 0.833333
| 32
| 1
| 8
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 6
| 1
| 8
| 2
| 8
| 0
| 2
| 2
| 0
| 0
| 9.084074
| 2
| 2.47728
| 121.3817
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCn1cc(CNC(=O)C[C@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)nn1
| 12.289486
| 12.289486
| 0.145882
| -1.445672
| 0.668065
| 13.038462
| 397.262
| 379.118
| 396.075596
| 138
| 0
| 0.313866
| -0.480572
| 0.480572
| 0.313866
| 1.384615
| 2.115385
| 2.730769
| 35.498262
| 9.790123
| 2.375532
| -2.247573
| 2.325179
| -2.383959
| 6.415609
| -0.145231
| 3.028746
| 2.0771
| 837.165522
| 19.319626
| 14.076458
| 15.588316
| 12.257075
| 7.715272
| 8.471201
| 5.940248
| 6.754649
| 3.911804
| 4.650833
| 2.354286
| 2.652377
| -2.38
| 541,442.91438
| 19.93834
| 8.333283
| 4.617149
| 160.152381
| 10.423316
| 5.693928
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 4.681803
| 0
| 11.677617
| 40.557652
| 24.619923
| 6.420822
| 34.746613
| 14.695602
| 35.078365
| 0
| 20.310658
| 0
| 31.849062
| 0
| 58.353547
| 0
| 0
| 5.316789
| 0
| 0
| 23.20188
| 31.976882
| 28.093578
| 0
| 24.601938
| 37.050901
| 10.045267
| 0
| 0
| 97.11
| 17.291475
| 14.695602
| 0
| 17.988211
| 22.824769
| 0
| 19.056471
| 23.021034
| 0
| 22.207791
| 23.20188
| 1.574965
| 11.858706
| 24.101247
| 20.65146
| -0.488966
| -1.567398
| 4.526665
| 3.08829
| 5.727253
| 0
| 0.294118
| 26
| 2
| 7
| 0
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 5
| 2
| 9
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 6.390455
| 2
| 2.8197
| 98.1325
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CCC#N
| 12.801459
| 12.801459
| 0.014647
| -0.782043
| 0.703765
| 23.862069
| 406.527
| 372.255
| 406.258006
| 162
| 0
| 0.407185
| -0.443838
| 0.443838
| 0.407185
| 1.103448
| 1.689655
| 2.206897
| 16.566382
| 9.897208
| 2.43633
| -2.39846
| 2.362723
| -2.547944
| 5.829581
| -0.13605
| 2.872156
| 1.857825
| 663.149028
| 21.819626
| 18.209219
| 18.209219
| 13.425671
| 10.386611
| 10.386611
| 9.725238
| 9.725238
| 5.49519
| 5.49519
| 4.062403
| 4.062403
| -2.3
| 1,361,712.188509
| 22.983596
| 9.016852
| 6.344437
| 172.87668
| 20.27035
| 5.601051
| 0
| 11.814359
| 0
| 6.09324
| 9.589074
| 4.794537
| 5.261892
| 0
| 0
| 60.301972
| 37.511922
| 11.484212
| 19.120475
| 17.9076
| 5.261892
| 15.533487
| 5.41499
| 96.870189
| 6.544756
| 0
| 0
| 6.069221
| 10.633577
| 4.794537
| 0
| 0
| 53.078839
| 14.325937
| 16.746103
| 73.143616
| 0
| 0
| 0
| 0
| 111.53
| 17.109281
| 14.383612
| 0
| 49.326282
| 0
| 25.683286
| 0
| 34.618686
| 10.969131
| 10.633577
| 9.998755
| 5.222058
| 0
| 38.995075
| 14.490626
| -1.370924
| -0.075988
| 2.308027
| 3.321724
| 9.109403
| 0
| 0.809524
| 29
| 2
| 8
| 0
| 2
| 2
| 3
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 8
| 2
| 6
| 0
| 2
| 2
| 0
| 0
| 7.146195
| 2
| 2.47928
| 107.6854
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 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
| 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
|
C=C(Br)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
| 5.563886
| 5.563886
| 0.78135
| 0.78135
| 0.391432
| 17.25
| 477.453
| 456.285
| 476.034015
| 146
| 0
| 0.133427
| -0.377776
| 0.377776
| 0.133427
| 1.214286
| 2
| 2.785714
| 79.918732
| 9.895903
| 2.259362
| -2.313092
| 2.429806
| -2.37358
| 9.114655
| 0.122037
| 3.113199
| 1.708053
| 1,061.462159
| 19.087211
| 15.539982
| 18.758972
| 13.720347
| 9.598481
| 12.193574
| 7.143748
| 10.228336
| 5.343643
| 8.279732
| 4.105229
| 6.432018
| -1.22
| 5,266,138.238193
| 18.78621
| 7.894367
| 3.339205
| 180.271174
| 9.636773
| 22.001539
| 0
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 11.336786
| 34.270765
| 41.292562
| 24.228591
| 23.430385
| 4.736863
| 65.279719
| 0
| 14.951936
| 0
| 30.709246
| 36.95604
| 28.515531
| 0
| 0
| 4.89991
| 5.817863
| 0
| 39.028615
| 47.008066
| 17.578506
| 0
| 23.968546
| 22.414588
| 0
| 20.433241
| 0
| 51.14
| 0
| 0
| 0
| 0
| 0
| 69.453123
| 35.172633
| 29.425991
| 0
| 37.376746
| 9.720841
| 7.680675
| 6.882296
| 17.90542
| 2.277509
| 3.960562
| 1.970674
| 0
| 6.393544
| 7.345986
| 0
| 0.45
| 28
| 0
| 5
| 1
| 1
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 7
| 0
| 8
| 4
| 4
| 0
| 1
| 1
| 0
| 0
| 5.296616
| 5
| 4.9556
| 121.181
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
0
|
C#CCCCS(=O)(=O)N(C)CCN1CCN(C(=O)OC(C)(C)C)CC1
| 12.121653
| 12.121653
| 0.083454
| -3.251292
| 0.4956
| 16.72
| 373.519
| 342.271
| 373.203527
| 144
| 0
| 0.409869
| -0.443688
| 0.443688
| 0.409869
| 1.24
| 1.84
| 2.36
| 32.233382
| 10.176873
| 2.260268
| -2.356142
| 2.117536
| -2.509882
| 7.885763
| 0.014376
| 2.511383
| 2.346968
| 569.68083
| 19.087576
| 15.824194
| 16.64069
| 11.548661
| 8.627371
| 10.236536
| 7.254255
| 9.449679
| 3.95338
| 5.89027
| 2.414332
| 3.594965
| -1.3
| 160,879.163816
| 21.742194
| 9.412078
| 8.07807
| 151.887063
| 9.636773
| 5.601051
| 0
| 10.023291
| 0
| 6.09324
| 4.89991
| 17.51755
| 0
| 12.343784
| 0
| 27.192033
| 52.737032
| 5.752854
| 17.949197
| 16.116531
| 0
| 14.105035
| 0
| 39.213906
| 52.069064
| 0
| 0
| 12.343784
| 0
| 4.794537
| 0
| 0
| 86.286187
| 14.760154
| 12.343784
| 33.612855
| 0
| 0
| 0
| 0
| 70.16
| 15.624342
| 13.212334
| 0
| 11.846094
| 52.110182
| 0
| 4.305216
| 11.947582
| 20.771212
| 10.820344
| 11.160213
| 31.004901
| 0
| 15.884265
| 0
| -0.495327
| 2.539983
| 0
| 5.818846
| 9.232597
| -1.651932
| 0.823529
| 25
| 0
| 7
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 8
| 1
| 7
| 0
| 1
| 1
| 0
| 0
| 8.185569
| 1
| 1.2141
| 98.7308
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
|
1
|
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
| 12.711547
| 12.711547
| 0.04541
| -0.939722
| 0.853622
| 41.4
| 341.407
| 318.223
| 341.162708
| 132
| 0
| 0.173963
| -0.504246
| 0.504246
| 0.173963
| 1.28
| 2.12
| 2.92
| 16.511456
| 9.486893
| 2.726726
| -2.621803
| 2.644054
| -2.762338
| 5.895828
| -0.188429
| 3.323046
| 1.578788
| 803.131047
| 16.974327
| 14.201743
| 14.201743
| 12.043479
| 9.555734
| 9.555734
| 8.715982
| 8.715982
| 7.55838
| 7.55838
| 6.263576
| 6.263576
| -1.59
| 1,400,624.064288
| 14.566079
| 4.383339
| 1.557879
| 146.134805
| 14.949918
| 0
| 23.386235
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 6.066367
| 56.196589
| 24.57087
| 11.016041
| 19.744455
| 5.783245
| 0
| 4.89991
| 5.917906
| 61.686778
| 13.089513
| 23.259637
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 51.73258
| 16.630349
| 5.917906
| 43.231011
| 12.132734
| 0
| 0
| 0
| 70
| 17.120008
| 15.007592
| 0
| 17.574598
| 18.591155
| 42.975965
| 12.841643
| 6.066367
| 6.066367
| 4.89991
| 4.736863
| 6.037456
| 0
| 15.187304
| 22.296786
| 0.453679
| 1.388513
| 3.69014
| 4.327121
| 1.952335
| 0
| 0.65
| 25
| 2
| 5
| 3
| 2
| 5
| 0
| 1
| 0
| 1
| 4
| 2
| 5
| 2
| 5
| 2
| 2
| 2
| 1
| 3
| 1
| 0
| 2.553922
| 6
| 1.5254
| 89.7976
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
| 12.592279
| 12.592279
| 0.009341
| -4.44047
| 0.888225
| 11.15
| 281.233
| 271.153
| 281.066363
| 104
| 0
| 0.415986
| -0.477583
| 0.477583
| 0.415986
| 1.05
| 1.75
| 2.4
| 19.413176
| 10.12616
| 2.299411
| -2.11743
| 2.313381
| -2.05995
| 5.946498
| -0.137098
| 2.382331
| 2.337931
| 638.311297
| 14.750712
| 10.108157
| 10.108157
| 9.376029
| 5.643395
| 5.643395
| 4.0543
| 4.0543
| 2.626378
| 2.626378
| 1.707393
| 1.707393
| -2.5
| 26,005.527726
| 13.920745
| 5.241818
| 3.085325
| 112.220606
| 10.423316
| 0
| 0
| 0
| 0
| 12.145604
| 0
| 4.794537
| 13.171245
| 0
| 18.199101
| 30.331835
| 5.687386
| 16.814289
| 23.07231
| 17.344078
| 0
| 0
| 0
| 6.176299
| 5.316789
| 59.65784
| 0
| 0
| 5.316789
| 24.546018
| 0
| 0
| 11.075833
| 6.176299
| 0
| 15.92144
| 48.530937
| 0
| 0
| 0
| 49.33
| 17.709055
| 17.965782
| 0
| 16.938224
| 0
| 12.132734
| 24.265468
| 12.132734
| 0
| 5.316789
| 5.106527
| 37.776837
| 0
| 11.018163
| 11.693026
| -0.395308
| -1.152707
| 10.583793
| -4.44047
| 0
| 0
| 0.071429
| 20
| 2
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 2
| 2
| 6
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 3.648501
| 2
| 4.1472
| 68.128
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COCCN(CC(=O)O)S(=O)(=O)c1c(F)cc(C#N)cc1F
| 13.837912
| 13.837912
| 0.160687
| -4.741612
| 0.780404
| 11.409091
| 334.3
| 322.204
| 334.043499
| 120
| 0
| 0.318361
| -0.480258
| 0.480258
| 0.318361
| 1.409091
| 1.954545
| 2.363636
| 32.233428
| 10.207153
| 2.320803
| -2.201792
| 2.235841
| -2.383631
| 7.887766
| -0.136827
| 2.411107
| 3.364747
| 691.71218
| 16.913849
| 11.414832
| 12.231329
| 10.233618
| 5.836967
| 7.27703
| 4.10595
| 5.980729
| 2.581679
| 4.479102
| 1.62815
| 3.092346
| -2.09
| 41,880.931254
| 17.960226
| 7.257491
| 3.971476
| 124.934617
| 9.84339
| 18.179198
| 4.895483
| 10.023291
| 0
| 5.969305
| 4.794537
| 17.198627
| 9.567108
| 0
| 0
| 12.132734
| 13.654554
| 18.239555
| 31.836555
| 15.992596
| 5.261892
| 4.305216
| 0
| 4.895483
| 26.806192
| 29.330627
| 0
| 6.069221
| 0
| 8.78083
| 0
| 0
| 50.605038
| 19.554691
| 22.965555
| 5.563451
| 17.028218
| 0
| 0
| 0
| 107.7
| 51.175486
| 21.993164
| 0
| 6.606882
| 16.43795
| 0
| 13.179019
| 0
| 0
| 4.736863
| 10.368419
| 57.227728
| 0
| 9.441676
| 17.323777
| -0.392939
| -4.427916
| 2.601963
| 0
| -1.541055
| -3.483234
| 0.333333
| 22
| 1
| 7
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 5
| 1
| 10
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 5.924826
| 1
| 0.55818
| 69.3436
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#C[C@H](CCc1ccccc1)C(=O)NCc1cccc(OCC(F)(F)F)n1
| 12.178381
| 12.178381
| 0.008365
| -4.4537
| 0.765025
| 12.074074
| 377.366
| 359.222
| 377.135111
| 142
| 0
| 0.422133
| -0.467996
| 0.467996
| 0.422133
| 1.185185
| 1.925926
| 2.592593
| 19.413326
| 9.997296
| 2.282418
| -2.114261
| 2.169479
| -2.298503
| 5.804817
| -0.153637
| 2.656792
| 1.850369
| 788.777152
| 19.70046
| 14.369397
| 14.369397
| 12.870323
| 8.239203
| 8.239203
| 5.794778
| 5.794778
| 3.645506
| 3.645506
| 2.30302
| 2.30302
| -3.08
| 857,591.325811
| 20.234586
| 9.571589
| 7.358929
| 154.341798
| 10.053652
| 5.917906
| 6.606882
| 11.787168
| 0
| 6.176299
| 4.794537
| 4.983979
| 18.433137
| 0
| 36.398202
| 24.471462
| 6.066367
| 18.307906
| 22.702645
| 5.90718
| 5.261892
| 10.300767
| 5.917906
| 25.562698
| 6.606882
| 59.788316
| 0
| 11.94921
| 10.053652
| 13.171245
| 5.879988
| 0
| 23.674339
| 17.760115
| 17.249019
| 17.678201
| 48.530937
| 0
| 0
| 0
| 75.01
| 24.608266
| 23.227674
| 0
| 12.424745
| 18.535571
| 5.563451
| 12.132734
| 6.066367
| 36.401057
| 15.03763
| 0
| 41.108069
| 0
| 16.076224
| 11.793074
| 1.365282
| -1.452132
| 15.801887
| -3.495354
| -1.447051
| 0
| 0.315789
| 27
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 4
| 1
| 8
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 7.173227
| 2
| 3.41148
| 91.4997
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCCCC/C=C/CCCCCCCC(=O)O
| 10.324075
| 10.324075
| 0.331507
| -0.664234
| 0.290517
| 11.25
| 282.468
| 248.196
| 282.25588
| 118
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.75
| 1.2
| 1.7
| 16.365132
| 10.078069
| 1.953654
| -1.987595
| 2.092859
| -1.928442
| 5.66017
| -0.136653
| 2.42555
| 3.066158
| 233.572721
| 14.891059
| 13.409657
| 13.409657
| 9.770056
| 8.638221
| 8.638221
| 5.728027
| 5.728027
| 3.652444
| 3.652444
| 2.346966
| 2.346966
| -0.79
| 22,676.463752
| 19.21
| 16.264915
| 17.21
| 125.20942
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 70.44235
| 32.104108
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.81524
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 96.81524
| 12.15204
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 12.841643
| 70.629038
| 0
| 0
| 19.075777
| 5.106527
| 0
| 0
| 10.324075
| 8.50819
| 0
| -0.664234
| 0
| 21.239807
| 2.258829
| 0
| 0.833333
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 15
| 0
| 0
| 0
| 0
| 0
| 15.622451
| 0
| 6.1085
| 87.0878
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
0
|
CCC1(CC)[C@H](NC(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@H](C)[C@H]1OC
| 12.6279
| 12.6279
| 0.049746
| -0.768231
| 0.686573
| 21.612903
| 424.505
| 396.281
| 424.222289
| 164
| 0
| 0.3144
| -0.380439
| 0.380439
| 0.3144
| 1.290323
| 2
| 2.548387
| 16.479176
| 9.528826
| 2.586776
| -2.591604
| 2.517778
| -2.701571
| 6.392605
| -0.172645
| 3.147864
| 1.694423
| 1,003.243843
| 22.758784
| 18.469265
| 18.469265
| 14.804428
| 10.38242
| 10.38242
| 7.983111
| 7.983111
| 6.49342
| 6.49342
| 4.756857
| 4.756857
| -3.25
| 7,626,593.901076
| 22.435545
| 8.857113
| 3.908361
| 181.347631
| 15.37044
| 6.069221
| 11.635726
| 0
| 0
| 11.814359
| 9.589074
| 9.665781
| 5.261892
| 5.098682
| 20.771212
| 31.898115
| 42.441674
| 11.667418
| 14.325937
| 17.632222
| 5.261892
| 20.081252
| 11.332897
| 52.682399
| 12.426586
| 35.653324
| 0
| 11.887084
| 10.633577
| 5.817863
| 0
| 0
| 45.834427
| 14.325937
| 29.587747
| 44.739758
| 24.526421
| 0
| 5.817863
| 0
| 121.93
| 11.814359
| 9.589074
| 0
| 29.296567
| 16.944766
| 12.841643
| 10.878647
| 32.363112
| 12.992959
| 34.563712
| 9.998755
| 7.13735
| 0
| 29.366296
| 18.689365
| 0.941936
| -0.569356
| 5.161828
| 4.880244
| 7.954038
| 1.688299
| 0.5
| 31
| 2
| 9
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 3
| 0
| 7
| 2
| 9
| 2
| 6
| 1
| 0
| 1
| 0
| 0
| 6.410134
| 3
| 2.3418
| 114.3474
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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=CCN(CC=C)[C@H](CNC(=O)C(=O)NC[C@H]1CN(C)CCN1C)C(C)C
| 12.220986
| 12.220986
| 0.107294
| -0.579053
| 0.418197
| 19.703704
| 379.549
| 342.253
| 379.294725
| 154
| 0
| 0.308871
| -0.346255
| 0.346255
| 0.308871
| 1.111111
| 1.703704
| 2.259259
| 16.189634
| 10.019109
| 2.250645
| -2.372242
| 2.10227
| -2.555558
| 6.34607
| -0.13911
| 2.617428
| 2.507425
| 498.600539
| 20.396977
| 17.40885
| 17.40885
| 12.794131
| 9.703091
| 9.703091
| 7.659343
| 7.659343
| 5.122208
| 5.122208
| 3.35359
| 3.35359
| -1.7
| 567,735.935709
| 23.339526
| 11.896786
| 7.824037
| 163.990384
| 15.533487
| 0
| 0
| 0
| 0
| 11.814359
| 19.388894
| 0
| 0
| 13.157871
| 25.999515
| 20.01325
| 57.896976
| 0
| 9.589074
| 11.814359
| 0
| 25.333306
| 5.917906
| 25.931156
| 59.908639
| 25.309912
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 98.506409
| 9.589074
| 5.917906
| 13.847474
| 25.309912
| 0
| 0
| 0
| 67.92
| 11.814359
| 9.589074
| 0
| 12.083682
| 32.096932
| 19.634269
| 0
| 0
| 19.199712
| 59.386324
| 0
| 0
| 0
| 31.039198
| 5.553994
| 0
| -0.83108
| 0.329134
| 3.676786
| 16.950458
| 4.114844
| 0.7
| 27
| 2
| 7
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 5
| 2
| 7
| 1
| 10
| 0
| 1
| 1
| 0
| 0
| 10.283902
| 1
| 0.1632
| 110.5274
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CO[C@]12C[C@@H](CO)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13
| 9.670003
| 9.670003
| 0.220377
| -0.310417
| 0.885971
| 32.333333
| 286.375
| 264.199
| 286.168128
| 112
| 0
| 0.109505
| -0.396035
| 0.396035
| 0.109505
| 1.47619
| 2.333333
| 3.095238
| 16.49139
| 9.685565
| 2.508667
| -2.524374
| 2.486178
| -2.593516
| 5.884234
| -0.130052
| 2.926532
| 1.957254
| 680.479987
| 14.61252
| 12.595204
| 12.595204
| 10.191837
| 7.650383
| 7.650383
| 6.547881
| 6.547881
| 5.487534
| 5.487534
| 4.559251
| 4.559251
| -1.36
| 119,967.309552
| 13.313139
| 4.566334
| 1.667164
| 124.262657
| 14.827369
| 5.601051
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 12.132734
| 43.000491
| 43.403045
| 0
| 9.84339
| 10.902925
| 0
| 9.883888
| 5.917906
| 24.484535
| 27.309108
| 35.522848
| 0
| 0
| 0
| 0
| 0
| 0
| 48.341364
| 16.758735
| 5.917906
| 17.547725
| 24.395945
| 0
| 10.902925
| 0
| 48.49
| 0
| 5.106527
| 0
| 18.125839
| 6.041841
| 19.3864
| 22.029828
| 0
| 7.109798
| 41.327505
| 4.736863
| 6.135
| 0
| 5.751254
| 10.991846
| 3.535624
| 0.265693
| 6.757859
| 4.025754
| 1.152926
| 3.967378
| 0.529412
| 21
| 2
| 4
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 3
| 0
| 3
| 2
| 4
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 2.894868
| 4
| 1.8783
| 82.3005
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(O)[C@@H](S)[C@H](S)C(=O)O
| 10.056574
| 10.056574
| 1.263117
| -1.286358
| 0.45411
| 15.8
| 182.222
| 176.174
| 181.970751
| 58
| 0
| 0.317609
| -0.48038
| 0.48038
| 0.317609
| 1
| 1.2
| 1.3
| 32.120585
| 10.283682
| 2.264263
| -2.072204
| 2.083172
| -2.308493
| 7.85973
| -0.14181
| 1.840619
| 4.069512
| 139.336581
| 8.309401
| 4.760052
| 6.548906
| 4.464102
| 2.282543
| 3.315339
| 1.56615
| 2.678833
| 0.805104
| 2.078339
| 0.270102
| 0.525151
| -0.36
| 106.755911
| 9.64
| 3.722155
| 2.486128
| 68.055722
| 10.213055
| 10.499876
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 25.257578
| 0
| 0
| 0
| 0
| 0
| 19.802129
| 37.196189
| 0
| 0
| 0
| 10.499876
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 32.651541
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 74.6
| 22.438487
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 10.213055
| 0
| 7.004877
| 20.113148
| 13.899136
| 0
| -2.572716
| 0
| 0
| 0
| 0
| 0.5
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 4
| 6
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 3.588158
| 0
| -0.2476
| 40.8196
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCC[C@H](Cc1ccccc1)N1CCCC1
| 2.690972
| 2.690972
| 0.773056
| 0.773056
| 0.729455
| 18.8125
| 217.356
| 194.172
| 217.18305
| 88
| 0
| 0.01355
| -0.300057
| 0.300057
| 0.01355
| 1.125
| 1.8125
| 2.4375
| 15.165091
| 10.008145
| 2.205
| -2.269485
| 2.185944
| -2.338675
| 5.15558
| 0.227296
| 2.832078
| 1.96335
| 287.563078
| 11.217332
| 10.361063
| 10.361063
| 7.898178
| 6.678495
| 6.678495
| 4.875297
| 4.875297
| 3.593103
| 3.593103
| 2.739868
| 2.739868
| -0.82
| 8,552.874345
| 11.659158
| 6.048737
| 3.083888
| 99.469885
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.676394
| 44.336251
| 6.041841
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 45.069686
| 13.089513
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 24.031263
| 6.420822
| 0
| 38.170475
| 30.331835
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 6.041841
| 50.757072
| 0
| 0
| 42.155482
| 0
| 0
| 0
| 2.690972
| 0
| 1.49338
| 0
| 11.713815
| 6.668237
| 4.933596
| 0
| 0.6
| 16
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 4.407699
| 2
| 3.4936
| 69.649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
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
|
1
|
CC(=O)NCCCS(=O)(=O)O
| 10.245191
| 10.245191
| 0.208021
| -3.873365
| 0.447848
| 11.090909
| 181.213
| 170.125
| 181.040879
| 66
| 0
| 0.264416
| -0.356312
| 0.356312
| 0.264416
| 1.545455
| 2.090909
| 2.454545
| 32.239739
| 10.458263
| 2.022023
| -1.983018
| 1.852575
| -2.223421
| 7.852815
| -0.118448
| 1.776211
| 3.369022
| 220.636917
| 8.905777
| 6.201527
| 7.018024
| 4.916502
| 3.11226
| 4.721425
| 2.122555
| 3.694632
| 0.953014
| 1.757596
| 0.518989
| 1.028128
| -0.62
| 147.42548
| 10.38
| 4.297833
| 9.38
| 65.53904
| 5.316789
| 0
| 0
| 5.90718
| 10.118127
| 0
| 9.347287
| 0
| 8.417797
| 0
| 0
| 6.420822
| 13.468494
| 5.752854
| 17.765084
| 16.025307
| 0
| 5.316789
| 0
| 13.344559
| 12.29761
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 31.175337
| 14.912664
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 83.47
| 10.118127
| 13.212334
| 0
| 24.625611
| 0
| 0
| 6.923737
| 0
| 0
| 5.316789
| 4.55275
| 28.479942
| 0
| 10.245191
| 2.403611
| 0
| -0.520243
| 0
| 0.234537
| 1.61366
| -3.873365
| 0.8
| 11
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 6
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 4.055592
| 0
| -0.5996
| 39.7163
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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[C@](C)(CC)C(=O)N[C@@H]1CN(c2ccnc(C3CC3)n2)C[C@H]1O
| 12.485866
| 12.485866
| 0.090503
| -0.611841
| 0.77514
| 26.041667
| 330.432
| 304.224
| 330.205576
| 130
| 0
| 0.229602
| -0.389061
| 0.389061
| 0.229602
| 1.541667
| 2.291667
| 2.916667
| 16.272025
| 9.861985
| 2.369459
| -2.258898
| 2.380109
| -2.477896
| 5.840791
| -0.128761
| 3.387652
| 1.670422
| 631.199705
| 17.319626
| 14.403845
| 14.403845
| 11.463676
| 8.670673
| 8.670673
| 7.074742
| 7.074742
| 5.235179
| 5.235179
| 2.924574
| 2.924574
| -1.95
| 449,473.66916
| 16.892061
| 6.511339
| 3.286889
| 142.544075
| 15.323226
| 11.642267
| 0
| 5.90718
| 0
| 0
| 4.794537
| 9.967957
| 0
| 6.578936
| 12.999757
| 32.252569
| 25.204262
| 17.560798
| 9.901065
| 11.725043
| 0
| 15.284746
| 5.41499
| 51.173653
| 17.989423
| 30.742571
| 0
| 0
| 10.216698
| 5.817863
| 0
| 0
| 46.216984
| 4.794537
| 5.41499
| 44.85225
| 24.918166
| 0
| 0
| 0
| 78.35
| 11.518957
| 9.901065
| 0
| 11.949021
| 25.42824
| 24.483911
| 0
| 12.272864
| 24.813751
| 21.863681
| 0
| 0
| 0
| 23.453441
| 13.321193
| -0.609921
| 2.11338
| 1.560704
| 5.821947
| 8.589257
| 0
| 0.611111
| 24
| 2
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 3
| 0
| 5
| 2
| 6
| 2
| 6
| 1
| 1
| 2
| 0
| 0
| 4.582914
| 3
| 1.622
| 92.7525
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCN(CC)c1n[nH]c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C#N
| 13.227535
| 13.227535
| 0.010044
| -4.059732
| 0.627259
| 13
| 424.486
| 404.326
| 424.13176
| 154
| 0
| 0.263191
| -0.35454
| 0.35454
| 0.263191
| 1.233333
| 1.966667
| 2.633333
| 32.233272
| 10.057505
| 2.305537
| -2.173721
| 2.394109
| -2.227792
| 7.925506
| 0.099875
| 3.237261
| 1.816207
| 1,318.295712
| 21.629028
| 16.722812
| 17.539309
| 14.334066
| 9.43593
| 10.919093
| 6.861934
| 8.512758
| 5.322968
| 6.730847
| 3.796999
| 5.030202
| -3.58
| 7,076,910.649361
| 19.724162
| 7.034878
| 2.779395
| 173.500595
| 9.799819
| 11.632673
| 11.635726
| 0
| 15.930471
| 0
| 14.615314
| 8.417797
| 10.360573
| 0
| 12.132734
| 32.046576
| 36.473085
| 10.58287
| 13.212334
| 44.026031
| 5.261892
| 10.197364
| 0
| 18.742958
| 34.659099
| 41.458738
| 0
| 6.069221
| 14.521914
| 17.323112
| 0
| 0
| 44.659525
| 10.023291
| 11.331113
| 29.768915
| 35.227319
| 0
| 10.772448
| 0
| 122.19
| 10.023291
| 18.474226
| 0
| 22.183977
| 40.930662
| 0
| 10.966277
| 31.31314
| 24.816605
| 14.919458
| 0
| 28.912985
| 0
| 15.820401
| 17.391065
| 1.250801
| 0.227763
| 10.121591
| 0
| 5.096968
| -2.404907
| 0.25
| 30
| 2
| 9
| 0
| 1
| 1
| 1
| 2
| 1
| 3
| 0
| 0
| 6
| 2
| 10
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 4.625236
| 4
| 2.67158
| 114.3537
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
| 5.010732
| 5.010732
| 1.025445
| 1.025445
| 0.808256
| 18.090909
| 312.442
| 292.282
| 312.140868
| 114
| 0
| 0.139221
| -0.353445
| 0.353445
| 0.139221
| 1.136364
| 1.909091
| 2.727273
| 32.13357
| 10.184232
| 2.247383
| -2.340197
| 2.385538
| -2.468859
| 7.161561
| 0.215623
| 2.802795
| 1.809407
| 726.01021
| 15.104084
| 12.965068
| 13.781564
| 10.70351
| 7.695894
| 8.51239
| 5.967733
| 7.224056
| 4.277593
| 5.243519
| 3.00596
| 3.925869
| -1.85
| 183,740.050119
| 13.788297
| 5.409294
| 2.401273
| 134.636645
| 15.116608
| 10.836702
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 11.336786
| 12.132734
| 32.17051
| 31.056173
| 16.938224
| 0
| 33.54826
| 0
| 9.799819
| 4.992405
| 6.923737
| 38.543486
| 40.772434
| 0
| 0
| 5.316789
| 16.375855
| 0
| 11.336786
| 48.862137
| 0
| 6.923737
| 10.440599
| 35.32424
| 0
| 0
| 0
| 30.87
| 0
| 0
| 0
| 0
| 0
| 43.389418
| 15.441681
| 11.336786
| 0
| 59.419853
| 4.992405
| 0
| 1.806376
| 11.129091
| 4.776957
| 3.356909
| 1.115648
| 10.556595
| 0
| 6.40796
| 2.183797
| 0.352941
| 22
| 1
| 4
| 0
| 2
| 2
| 0
| 1
| 1
| 2
| 0
| 0
| 5
| 1
| 5
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 3.390225
| 4
| 3.43922
| 94.0477
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
0
|
CC(C)C[C@H](C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1
| 12.292255
| 12.292255
| 0.096867
| -0.302999
| 0.831772
| 19.791667
| 329.444
| 302.228
| 329.210327
| 130
| 0
| 0.409655
| -0.446387
| 0.446387
| 0.409655
| 1.291667
| 2
| 2.625
| 16.560296
| 10.07883
| 2.304766
| -2.376492
| 2.159185
| -2.537594
| 5.677184
| 0.03582
| 2.548215
| 1.895357
| 567.724674
| 17.526733
| 14.812473
| 14.812473
| 11.490402
| 8.623982
| 8.623982
| 6.870912
| 6.870912
| 4.232271
| 4.232271
| 3.074588
| 3.074588
| -2.06
| 212,276.515708
| 18.281135
| 8.697338
| 5.241931
| 144.357134
| 9.636773
| 12.145807
| 0
| 0
| 0
| 6.09324
| 4.89991
| 4.794537
| 5.261892
| 0
| 44.17931
| 24.825916
| 19.634269
| 12.613978
| 9.5314
| 6.09324
| 5.261892
| 9.799819
| 5.917906
| 45.882597
| 19.634269
| 35.895287
| 0
| 6.069221
| 0
| 4.794537
| 0
| 0
| 47.673136
| 11.281619
| 17.249019
| 32.755485
| 30.331835
| 0
| 0
| 0
| 56.57
| 0
| 10.056429
| 0
| 18.239047
| 25.552175
| 12.965578
| 5.563451
| 4.89991
| 25.122838
| 36.94934
| 4.736863
| 5.50607
| 0
| 16.072875
| 9.469407
| 1.179937
| 0.488312
| 12.122925
| 0.448736
| 8.545071
| 0
| 0.578947
| 24
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 4
| 0
| 5
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 6.624884
| 2
| 3.26758
| 93.224
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
FC(F)O[C@@H](Cl)C(F)(F)F
| 11.219213
| 11.219213
| 2.921682
| -4.946443
| 0.472871
| 15.9
| 184.491
| 182.475
| 183.971433
| 62
| 0
| 0.42843
| -0.293544
| 0.42843
| 0.293544
| 1.2
| 1.6
| 1.7
| 35.495762
| 10.695384
| 2.405001
| -2.121453
| 2.263938
| -2.273934
| 6.197368
| -0.245593
| 1.602158
| 3.734824
| 101.556411
| 8.361807
| 4.330736
| 5.086665
| 4.337223
| 1.98168
| 2.418116
| 1.254395
| 1.650787
| 0.479693
| 0.829998
| 0.167467
| 0.245228
| -0.1
| 76.903591
| 9.9
| 3.337834
| 3.837557
| 57.713624
| 0
| 0
| 0
| 5.563148
| 0
| 12.787804
| 4.736863
| 0
| 21.952075
| 0
| 11.60094
| 0
| 0
| 0
| 26.688938
| 11.60094
| 0
| 0
| 0
| 18.350952
| 0
| 0
| 0
| 0
| 0
| 21.952075
| 0
| 11.60094
| 18.350952
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 9.23
| 18.350952
| 21.952075
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.337803
| 0
| 58.597099
| 4.324691
| 0
| 0
| -2.9375
| 0
| 0
| -4.946443
| -3.510069
| 0
| 1
| 10
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 7
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 3.304456
| 0
| 2.3528
| 22.785
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C=C1NC(N)=Nc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
| 11.816955
| 11.816955
| 0.026394
| -5.708102
| 0.178164
| 29.5625
| 521.209
| 503.065
| 521.011396
| 180
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.15625
| 1.8125
| 2.4375
| 31.298091
| 10.126518
| 2.469258
| -2.201813
| 2.659303
| -2.338797
| 7.661529
| -0.051163
| 3.121629
| 1.693327
| 1,083.571233
| 24.060113
| 15.602616
| 18.285898
| 14.584736
| 8.256572
| 12.777759
| 6.357687
| 10.777657
| 3.987991
| 7.790611
| 2.787876
| 5.817759
| -1.49
| 5,486,896.752651
| 25.138924
| 8.699206
| 5.702784
| 177.941945
| 45.57402
| 24.005827
| 18.005319
| 0
| 0
| 23.468091
| 9.090847
| 18.679123
| 13.613667
| 0
| 6.578936
| 0
| 0
| 18.631241
| 61.363719
| 40.942548
| 0
| 14.867867
| 10.726072
| 24.5398
| 6.606882
| 18.600184
| 0
| 0
| 11.050456
| 5.817863
| 0
| 23.468091
| 70.216115
| 31.577018
| 0
| 11.921829
| 17.89866
| 0
| 5.697039
| 0
| 277.74
| 54.614774
| 28.801611
| 0
| 17.471345
| 5.697039
| 0
| 10.89442
| 0
| 0
| 35.017117
| 25.150765
| 52.020317
| 0
| 43.716993
| 23.166785
| 6.21703
| 0.108824
| 0
| -4.854941
| 2.743642
| -16.701984
| 0.454545
| 32
| 9
| 18
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 6
| 0
| 14
| 8
| 21
| 3
| 8
| 0
| 1
| 1
| 0
| 2
| 6.834021
| 3
| -1.6343
| 101.4194
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@@H](NC(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1)c1ccc(-n2ccnn2)cc1
| 12.398709
| 12.398709
| 0.357759
| -0.753777
| 0.378397
| 11.060606
| 436.475
| 416.315
| 436.164774
| 162
| 0
| 0.313201
| -0.341307
| 0.341307
| 0.313201
| 0.939394
| 1.787879
| 2.515152
| 16.189763
| 10.08408
| 2.171713
| -2.144958
| 2.154239
| -2.364481
| 6.392703
| -0.136126
| 3.386662
| 1.355928
| 1,306.526679
| 23.045395
| 17.765605
| 17.765605
| 16.08052
| 10.199502
| 10.199502
| 7.134213
| 7.134213
| 4.754235
| 4.754235
| 3.042653
| 3.042653
| -4.77
| 47,861,614.609544
| 21.461605
| 10.024755
| 5.682403
| 190.229315
| 10.633577
| 5.693928
| 0
| 0
| 0
| 11.814359
| 9.589074
| 9.665781
| 0
| 5.098682
| 35.399288
| 60.872192
| 17.447681
| 24.122914
| 9.589074
| 17.501746
| 0
| 25.294637
| 0
| 12.965578
| 5.316789
| 102.141399
| 0
| 17.528255
| 10.633577
| 5.687386
| 0
| 0
| 31.792208
| 9.589074
| 11.840869
| 29.786409
| 85.320568
| 0
| 5.687386
| 0
| 101.8
| 11.814359
| 9.589074
| 0
| 6.041841
| 16.944766
| 11.250838
| 0
| 41.471435
| 55.454674
| 37.770491
| 0
| 1.634261
| 0
| 28.945089
| 13.039708
| 3.520824
| 4.47438
| 19.569409
| 5.00732
| 1.809009
| 0
| 0.08
| 33
| 2
| 8
| 0
| 0
| 0
| 2
| 2
| 2
| 4
| 1
| 0
| 6
| 2
| 8
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 6.519616
| 4
| 2.878
| 123.2054
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C)CNC(=O)C(=O)Nc1cc(C)nn1C(C)(C)C
| 11.819476
| 11.819476
| 0.281561
| -0.711435
| 0.650754
| 11.05
| 278.356
| 256.18
| 278.174276
| 110
| 0
| 0.314337
| -0.344104
| 0.344104
| 0.314337
| 1.35
| 1.95
| 2.45
| 16.189831
| 10.115189
| 2.216062
| -2.218148
| 2.204584
| -2.370785
| 6.391267
| -0.135603
| 2.662531
| 2.807833
| 537.85907
| 15.499636
| 12.702488
| 12.702488
| 9.108079
| 6.417079
| 6.417079
| 5.847492
| 5.847492
| 2.46549
| 2.46549
| 1.584394
| 1.584394
| -2.11
| 16,494.380327
| 15.945897
| 5.897879
| 4.221028
| 118.786165
| 10.633577
| 5.817863
| 0
| 0
| 0
| 11.814359
| 9.589074
| 4.681803
| 5.098682
| 0
| 12.15204
| 34.618686
| 12.611123
| 11.232853
| 9.589074
| 17.632222
| 0
| 15.097273
| 0
| 40.157611
| 11.861545
| 23.912335
| 0
| 0
| 10.633577
| 5.817863
| 0
| 0
| 28.139601
| 15.128
| 6.923737
| 33.388877
| 18.218407
| 0
| 0
| 0
| 76.02
| 11.814359
| 9.589074
| 0
| 12.083682
| 5.817863
| 11.267033
| 0
| 17.671907
| 27.694949
| 22.311195
| 0
| 1.68677
| 0
| 23.445169
| 9.392797
| 1.268252
| -0.89404
| 1.731331
| 0
| 13.453054
| 0
| 0.5
| 20
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 4
| 2
| 6
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 4.702348
| 1
| 1.57732
| 78.4134
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COc1ccc([N+](=O)[O-])c(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1
| 13.349946
| 13.349946
| 0.092188
| -0.965595
| 0.328508
| 23.4
| 490.517
| 460.277
| 490.217597
| 190
| 0
| 0.300373
| -0.480962
| 0.480962
| 0.300373
| 1.142857
| 1.885714
| 2.628571
| 16.628957
| 10.010659
| 2.432336
| -2.424482
| 2.263739
| -2.601955
| 6.256359
| -0.385024
| 3.088175
| 1.493645
| 983.04119
| 24.838288
| 19.758352
| 19.758352
| 16.904616
| 11.689537
| 11.689537
| 8.807909
| 8.807909
| 6.317764
| 6.317764
| 4.502174
| 4.502174
| -3.32
| 82,571,235.299434
| 24.793492
| 10.950148
| 5.849885
| 202.299189
| 24.010408
| 11.815651
| 0
| 11.573916
| 11.814359
| 5.687386
| 24.712305
| 4.983979
| 5.101408
| 0
| 0
| 19.262465
| 38.31176
| 44.943267
| 28.722974
| 23.716346
| 0
| 19.792711
| 5.101408
| 24.863516
| 66.198982
| 27.94098
| 0
| 5.879988
| 4.736863
| 5.687386
| 5.879988
| 0
| 114.545014
| 14.268263
| 10.114318
| 29.75093
| 17.234142
| 0
| 0
| 0
| 139.94
| 22.118928
| 19.703393
| 0
| 56.936011
| 6.544756
| 25.931156
| 36.777864
| 4.89991
| 5.008913
| 10.085386
| 14.210589
| 16.840644
| 0
| 44.172034
| 17.746065
| -1.693268
| -0.761042
| 2.531215
| 4.644214
| 3.235175
| 1.368296
| 0.636364
| 35
| 0
| 13
| 0
| 3
| 3
| 2
| 0
| 1
| 1
| 1
| 0
| 10
| 0
| 13
| 4
| 5
| 0
| 3
| 3
| 1
| 0
| 7.756926
| 4
| 0.5401
| 123.3449
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 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
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@@H]1Cc2cc(C(=O)[C@@H](C#N)C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O
| 12.940187
| 12.940187
| 0.176088
| -3.461174
| 0.540603
| 17.78125
| 455.492
| 434.324
| 455.115106
| 166
| 0
| 0.249266
| -0.486145
| 0.486145
| 0.249266
| 1.15625
| 1.875
| 2.5625
| 32.233258
| 9.953733
| 2.341751
| -2.215509
| 2.35398
| -2.341756
| 7.916779
| -0.116787
| 3.088491
| 1.539458
| 1,250.797847
| 23.043241
| 17.492288
| 18.308784
| 15.18489
| 9.95466
| 11.802972
| 7.729504
| 9.588937
| 5.337591
| 6.608774
| 3.999923
| 5.263608
| -3.58
| 14,868,823.381609
| 21.644453
| 8.163634
| 3.988989
| 185.139442
| 14.790515
| 13.213764
| 23.200175
| 15.930471
| 0
| 0
| 13.89429
| 8.417797
| 5.261892
| 0
| 0
| 49.239846
| 23.359046
| 18.012377
| 27.480597
| 33.088488
| 5.261892
| 0
| 5.917906
| 19.3864
| 29.091538
| 47.525105
| 0
| 17.568245
| 19.095731
| 11.374773
| 11.499024
| 0
| 45.619596
| 21.23865
| 17.249019
| 22.845177
| 36.398202
| 0
| 0
| 0
| 125.8
| 27.631622
| 23.268763
| 0
| 11.605292
| 48.071833
| 6.255769
| 10.371583
| 43.324794
| 0
| 5.316789
| 9.473726
| 36.383645
| 0
| 25.622011
| 12.093279
| 1.733837
| -1.960723
| 10.839359
| 1.565203
| 2.601229
| -3.461174
| 0.318182
| 32
| 1
| 9
| 0
| 2
| 2
| 1
| 2
| 0
| 2
| 2
| 0
| 7
| 1
| 10
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 5.521793
| 4
| 2.12958
| 116.426
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
| 12.303464
| 12.303464
| 0.132567
| -0.927502
| 0.48236
| 34.454545
| 325.434
| 302.25
| 325.146013
| 122
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.318182
| 1.954545
| 2.545455
| 32.166906
| 9.96239
| 2.634312
| -2.410585
| 2.510922
| -2.64553
| 8.013145
| -0.158463
| 2.604858
| 1.679673
| 500.26114
| 15.905413
| 13.065641
| 13.882138
| 10.415521
| 7.918097
| 8.79775
| 6.757707
| 8.528592
| 4.678065
| 6.235229
| 3.506554
| 5.126998
| -1.24
| 77,377.302771
| 15.647923
| 5.755633
| 2.59412
| 134.486325
| 14.906347
| 11.415714
| 6.041841
| 0
| 5.90718
| 5.969305
| 9.786942
| 4.794537
| 0
| 11.761885
| 12.841643
| 26.689118
| 17.836535
| 6.338535
| 14.695602
| 29.976905
| 0
| 9.799819
| 4.992405
| 61.735338
| 13.089513
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 68.415457
| 9.589074
| 0
| 39.530761
| 4.992405
| 0
| 0
| 0
| 73.21
| 22.800009
| 14.695602
| 0
| 11.281053
| 0
| 13.089513
| 30.583196
| 11.761885
| 20.18601
| 9.892314
| 0
| -0.47318
| 1.548595
| 31.906403
| 9.253555
| 0
| -1.078848
| -1.169894
| 6.66653
| 5.763505
| 0
| 0.8
| 22
| 1
| 6
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 3
| 0
| 4
| 1
| 7
| 3
| 3
| 0
| 3
| 3
| 0
| 0
| 4.093805
| 3
| 1.4062
| 86.0488
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
| 13.139851
| 13.139851
| 0.021204
| -0.593513
| 0.799807
| 53.782609
| 315.417
| 290.217
| 315.194677
| 124
| 0
| 0.240894
| -0.38985
| 0.38985
| 0.240894
| 1.217391
| 1.913043
| 2.521739
| 16.284294
| 9.458493
| 2.622628
| -2.613757
| 2.626093
| -2.644522
| 5.842433
| -0.177024
| 3.135433
| 1.429914
| 597.878181
| 15.982763
| 13.448195
| 13.448195
| 10.929201
| 9.127838
| 9.127838
| 9.214648
| 9.214648
| 7.509111
| 7.509111
| 6.959714
| 6.959714
| -1.12
| 338,391.603326
| 14.242288
| 4.285781
| 1.882389
| 136.362171
| 15.740105
| 6.041841
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 0
| 74.535282
| 6.041841
| 17.712113
| 9.901065
| 5.90718
| 5.261892
| 4.89991
| 28.902376
| 75.093146
| 0
| 0
| 0
| 6.069221
| 5.733667
| 0
| 0
| 0
| 39.64019
| 4.794537
| 34.499821
| 51.366573
| 0
| 0
| 0
| 0
| 90.35
| 11.642892
| 15.162956
| 0
| 23.405852
| 24.17454
| 38.52493
| 6.420822
| 4.89991
| 0
| 6.069221
| 5.733667
| 0
| 0
| 14.943391
| 20.245141
| 5.714241
| 1.557109
| 1.72222
| 7.484565
| 0
| 0
| 0.888889
| 23
| 3
| 5
| 5
| 1
| 6
| 1
| 0
| 0
| 0
| 6
| 4
| 4
| 2
| 5
| 1
| 2
| 5
| 1
| 6
| 0
| 0
| 2.653884
| 6
| 1.15798
| 82.7992
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
| 10.603795
| 10.603795
| 0.352839
| -1.307963
| 0.25228
| 11.090909
| 322.27
| 304.126
| 322.10123
| 126
| 0
| 0.317219
| -0.480286
| 0.480286
| 0.317219
| 0.636364
| 0.863636
| 1.045455
| 16.379457
| 10.244757
| 2.21256
| -2.253828
| 1.980856
| -2.456012
| 5.728002
| -0.142683
| 2.231137
| 4.628367
| 355.785796
| 17.284093
| 11.583479
| 11.583479
| 10.095132
| 6.097199
| 6.097199
| 4.568022
| 4.568022
| 2.373365
| 2.373365
| 1.788974
| 1.788974
| -2.24
| 23,989.1903
| 19.76
| 9.652004
| 10.535938
| 124.525597
| 25.532637
| 0
| 0
| 0
| 0
| 23.877221
| 28.977968
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 32.282992
| 44.710786
| 23.877221
| 0
| 9.799819
| 0
| 6.103966
| 39.268538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 104.582182
| 19.178149
| 0
| 0
| 0
| 0
| 0
| 0
| 175.91
| 56.160213
| 24.284676
| 0
| 13.089513
| 0
| 9.799819
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 44.294244
| 44.376114
| 0
| -5.161563
| 0
| -1.307963
| -3.200833
| 0
| 0.636364
| 22
| 5
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 5
| 11
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 8.669254
| 0
| -2.7103
| 69.43
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@@H](N)Cc1ccc(O)c(O)c1
| 9.122171
| 9.122171
| 0.063836
| -0.094051
| 0.575237
| 12.833333
| 167.208
| 154.104
| 167.094629
| 66
| 0
| 0.157163
| -0.50426
| 0.50426
| 0.157163
| 1.333333
| 2
| 2.5
| 16.302879
| 10.076806
| 2.015696
| -2.052631
| 2.245624
| -2.170246
| 5.401415
| 0.402734
| 1.956738
| 2.822491
| 271.231087
| 9.137828
| 6.988285
| 6.988285
| 5.592224
| 3.857733
| 3.857733
| 3.004475
| 3.004475
| 1.597503
| 1.597503
| 1.067768
| 1.067768
| -1.22
| 420.698637
| 8.872764
| 3.451271
| 2.134223
| 71.454588
| 15.946722
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 31.040744
| 6.041841
| 0
| 10.213055
| 0
| 0
| 0
| 5.733667
| 19.3864
| 0
| 23.762553
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 16.254896
| 6.420822
| 0
| 12.487189
| 18.199101
| 0
| 0
| 0
| 66.48
| 0
| 0
| 0
| 17.540864
| 6.420822
| 5.563451
| 12.132734
| 6.066367
| 6.923737
| 0
| 15.946722
| 0
| 0
| 0
| 18.118752
| 6.499256
| -0.183727
| 4.804067
| 0.702222
| 1.892763
| 0
| 0.333333
| 12
| 4
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 3
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2.551859
| 1
| 0.9875
| 47.125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(N2CCOC[C@]3(CC(=O)N(CCCC#N)C3)C2)c(C)c1
| 12.477858
| 12.477858
| 0.141317
| -0.141317
| 0.790235
| 23.8
| 341.455
| 314.239
| 341.210327
| 134
| 0
| 0.222876
| -0.37888
| 0.37888
| 0.222876
| 1.32
| 2.16
| 2.92
| 16.476538
| 9.867882
| 2.450013
| -2.330529
| 2.361966
| -2.408065
| 5.79433
| -0.127434
| 2.737049
| 1.755802
| 682.009106
| 17.863597
| 15.254149
| 15.254149
| 12.027606
| 9.07656
| 9.07656
| 7.51782
| 7.51782
| 5.254858
| 5.254858
| 4.095679
| 4.095679
| -2.06
| 440,298.183014
| 17.753082
| 7.4479
| 3.959139
| 149.716245
| 14.536682
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 17.696186
| 31.898115
| 50.123046
| 19.282985
| 9.5314
| 11.594566
| 5.261892
| 4.89991
| 5.41499
| 33.109939
| 44.292699
| 29.326004
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 0
| 50.199879
| 9.5314
| 30.593578
| 30.389368
| 18.199101
| 0
| 0
| 0
| 56.57
| 0
| 4.794537
| 0
| 11.32217
| 32.600164
| 26.055091
| 16.814289
| 0
| 4.89991
| 43.015707
| 9.998755
| 5.896978
| 0
| 16.783444
| 8.711606
| 3.636323
| 0.198165
| 8.699248
| 1.794534
| 8.696369
| 0
| 0.6
| 25
| 0
| 5
| 0
| 2
| 2
| 1
| 1
| 0
| 1
| 1
| 0
| 4
| 0
| 5
| 2
| 4
| 0
| 2
| 2
| 1
| 0
| 5.288927
| 3
| 2.66252
| 97.425
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@H]4[C@@H](C2)NCC[C@]314
| 10.568315
| 10.568315
| 0.005
| -0.358281
| 0.819237
| 42.190476
| 287.359
| 266.191
| 287.152144
| 112
| 0
| 0.165449
| -0.492857
| 0.492857
| 0.165449
| 1.380952
| 2.285714
| 3.142857
| 16.535008
| 9.51616
| 2.639454
| -2.55526
| 2.621263
| -2.656112
| 5.606896
| -0.076108
| 2.828576
| 1.807729
| 616.297938
| 14.18987
| 12.263346
| 12.263346
| 10.253185
| 8.039178
| 8.039178
| 6.975822
| 6.975822
| 6.301051
| 6.301051
| 5.585196
| 5.585196
| -1.26
| 150,327.478001
| 12.30056
| 3.929684
| 1.292577
| 123.993628
| 19.897042
| 6.103966
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 49.775768
| 17.020283
| 13.213764
| 14.580253
| 0
| 0
| 5.316789
| 5.917906
| 49.348051
| 13.654554
| 23.259637
| 0
| 11.499024
| 14.790515
| 0
| 11.499024
| 0
| 37.010855
| 11.835812
| 5.917906
| 30.389368
| 12.132734
| 0
| 0
| 0
| 50.72
| 0
| 5.106527
| 0
| 17.622923
| 11.959747
| 43.727067
| 11.126903
| 7.109798
| 6.066367
| 11.383156
| 9.473726
| 11.834882
| 0
| 0
| 14.272334
| 2.745
| 2.312281
| 4.746875
| 3.623317
| 1.017695
| 1.697615
| 0.647059
| 21
| 2
| 4
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 5
| 2
| 4
| 2
| 4
| 2
| 1
| 1
| 1
| 2
| 1
| 0
| 2.301777
| 5
| 1.3829
| 77.9305
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CCn1cc(C(=O)N2CCC[C@@H]([C@@H]3CCN(CC#N)C3)C2)c(C)n1
| 12.896203
| 12.896203
| 0.128498
| 0.128498
| 0.791623
| 24.958333
| 329.448
| 302.232
| 329.22156
| 130
| 0
| 0.256828
| -0.338254
| 0.338254
| 0.256828
| 1.333333
| 2.125
| 2.833333
| 16.153156
| 9.844361
| 2.338786
| -2.353894
| 2.310704
| -2.423194
| 5.946724
| 0.062872
| 3.211099
| 1.638654
| 631.843903
| 17.104084
| 14.740328
| 14.740328
| 11.617724
| 9.046172
| 9.046172
| 7.079338
| 7.079338
| 5.515624
| 5.515624
| 4.130373
| 4.130373
| -1.87
| 436,269.483595
| 16.969372
| 7.350459
| 3.461839
| 143.574875
| 4.89991
| 0
| 0
| 0
| 5.90718
| 0
| 14.37625
| 0
| 10.360573
| 0
| 0
| 51.490508
| 32.375869
| 23.871357
| 4.794537
| 5.90718
| 5.261892
| 19.580304
| 11.835812
| 39.654696
| 32.723782
| 17.454223
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 58.211266
| 6.544756
| 30.090662
| 42.238119
| 6.196844
| 0
| 0
| 0
| 65.16
| 0
| 4.794537
| 0
| 5.90718
| 18.380568
| 56.822805
| 6.420822
| 0
| 29.626031
| 16.067813
| 5.261892
| 1.834061
| 0
| 17.152152
| 13.263805
| 1.569504
| 1.310286
| 2.24781
| 5.306385
| 8.982664
| 0
| 0.722222
| 24
| 0
| 6
| 0
| 2
| 2
| 1
| 0
| 1
| 1
| 2
| 0
| 5
| 0
| 6
| 3
| 4
| 0
| 2
| 2
| 0
| 0
| 5.197195
| 3
| 1.9091
| 91.4255
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)CCOCCOC
| 12.500255
| 12.500255
| 0.048729
| -3.659905
| 0.444723
| 11.541667
| 353.404
| 334.252
| 353.115775
| 130
| 0
| 0.249929
| -0.382298
| 0.382298
| 0.249929
| 1.25
| 2.083333
| 2.75
| 32.227892
| 10.3912
| 2.248798
| -2.081883
| 2.184005
| -2.184341
| 7.908135
| 0.07845
| 3.003114
| 2.228811
| 760.72692
| 17.416003
| 13.329351
| 14.145848
| 11.597684
| 7.19777
| 8.850035
| 4.720158
| 6.723051
| 3.027153
| 4.589655
| 1.920753
| 3.102607
| -2.17
| 293,548.361196
| 18.172742
| 8.617626
| 4.432031
| 139.837097
| 9.473726
| 5.693928
| 5.824404
| 14.99369
| 0
| 0
| 9.551078
| 13.401776
| 0
| 16.776299
| 6.07602
| 0
| 26.048241
| 31.770343
| 17.891523
| 9.837253
| 0
| 24.73242
| 0
| 11.701193
| 32.683297
| 31.245487
| 0
| 11.518332
| 0
| 0
| 0
| 0
| 65.833514
| 25.855735
| 0
| 0
| 36.401923
| 0
| 11.518332
| 0
| 109.09
| 9.837253
| 8.417797
| 0
| 24.060928
| 24.732096
| 0
| 23.15763
| 13.185818
| 0
| 26.744256
| 9.473726
| 36.502207
| 0
| 8.090773
| 7.638366
| 0.434856
| 0.119256
| 0
| 6.081343
| 4.662286
| -2.11242
| 0.428571
| 24
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 9
| 0
| 10
| 2
| 10
| 0
| 0
| 0
| 0
| 0
| 6.525246
| 2
| 0.3578
| 85.9928
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
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