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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
|
N#CC1(C(=O)N2CCCC23CN(C(=O)[C@@H](F)c2ccccc2)C3)CC1
| 14.470134
| 14.470134
| 0.097725
| -1.66853
| 0.846572
| 23.68
| 341.386
| 321.226
| 341.153955
| 130
| 0
| 0.261466
| -0.335009
| 0.335009
| 0.261466
| 1.16
| 1.84
| 2.44
| 19.144299
| 9.849348
| 2.603723
| -2.528579
| 2.499216
| -2.704022
| 5.898243
| -0.158609
| 3.296889
| 1.441708
| 747.682752
| 17.65649
| 13.949951
| 13.949951
| 12.012403
| 8.725377
| 8.725377
| 7.446135
| 7.446135
| 5.806057
| 5.806057
| 4.085913
| 4.085913
| -2.42
| 727,610.306113
| 16.070365
| 5.550321
| 2.410894
| 145.558984
| 9.799819
| 5.41499
| 0
| 12.078855
| 5.90718
| 0
| 9.589074
| 4.390415
| 5.261892
| 0
| 30.331835
| 31.246738
| 19.634269
| 11.608147
| 13.979489
| 11.814359
| 5.261892
| 9.799819
| 5.41499
| 37.393887
| 19.634269
| 35.895287
| 0
| 6.069221
| 0
| 4.390415
| 0
| 0
| 46.787373
| 9.589074
| 16.746103
| 37.418413
| 30.331835
| 0
| 0
| 0
| 64.41
| 23.032771
| 19.241381
| 0
| 5.90718
| 38.039364
| 12.841643
| 4.89991
| 35.231745
| 0
| 6.069221
| 0
| 14.470134
| 0
| 28.419314
| 9.275652
| -0.876362
| -0.641667
| 10.566818
| 1.257635
| 1.361809
| 0
| 0.526316
| 25
| 0
| 5
| 1
| 2
| 3
| 2
| 1
| 0
| 1
| 1
| 0
| 3
| 0
| 6
| 2
| 3
| 1
| 2
| 3
| 1
| 0
| 3.567827
| 4
| 2.20438
| 87.829
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CCNC(=O)/C=C\C(=O)NC1(c2ccc(NC(=O)Cn3ccncc3=O)cc2)CCC1
| 12.329162
| 12.329162
| 0.115267
| -0.494142
| 0.404044
| 14.25
| 435.484
| 410.284
| 435.190654
| 166
| 0
| 0.268966
| -0.349092
| 0.349092
| 0.268966
| 1.125
| 1.84375
| 2.46875
| 16.156673
| 9.714473
| 2.391293
| -2.425808
| 2.410966
| -2.499139
| 5.967338
| -0.120382
| 2.753494
| 1.599328
| 1,084.065635
| 22.976481
| 17.543564
| 17.543564
| 15.414653
| 10.215697
| 10.215697
| 7.46005
| 7.46005
| 5.21222
| 5.21222
| 3.408563
| 3.408563
| -4.01
| 10,048,281.48881
| 22.67022
| 10.340075
| 5.780308
| 184.79265
| 20.517465
| 6.544756
| 0
| 17.721539
| 5.559267
| 0
| 24.162127
| 0
| 0
| 6.578936
| 18.208754
| 36.95865
| 36.77787
| 11.735769
| 14.383612
| 23.408925
| 0
| 20.184655
| 0
| 31.346147
| 11.861545
| 83.580251
| 0
| 0
| 21.509633
| 5.687386
| 0
| 0
| 33.817374
| 26.467293
| 0
| 24.825916
| 72.457532
| 0
| 0
| 0
| 122.19
| 5.538925
| 19.178149
| 0
| 29.825562
| 12.232143
| 31.02276
| 29.112827
| 18.208754
| 12.132734
| 27.51328
| 0
| 1.264654
| 0
| 51.547101
| 8.323101
| 0.657064
| -1.048114
| 7.225234
| 10.550425
| 3.730537
| 0
| 0.26087
| 32
| 3
| 9
| 1
| 0
| 1
| 3
| 1
| 1
| 2
| 0
| 0
| 6
| 3
| 9
| 1
| 9
| 1
| 0
| 1
| 0
| 0
| 7.325368
| 3
| 1.2358
| 119.5871
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
| 12.812629
| 12.812629
| 0.003248
| -4.453663
| 0.549599
| 11.230769
| 369.339
| 351.195
| 369.118793
| 140
| 0
| 0.415986
| -0.459586
| 0.459586
| 0.415986
| 1.038462
| 1.807692
| 2.538462
| 19.413183
| 10.12457
| 2.300005
| -2.133487
| 2.314758
| -2.131877
| 5.960766
| -0.137099
| 2.612067
| 2.080043
| 734.371299
| 18.993353
| 13.753081
| 13.753081
| 12.414033
| 7.806166
| 7.806166
| 5.221046
| 5.221046
| 3.312335
| 3.312335
| 2.136551
| 2.136551
| -2.58
| 532,663.160765
| 19.740893
| 9.210043
| 5.747748
| 147.907465
| 19.897042
| 6.606882
| 0
| 0
| 0
| 12.145604
| 0
| 4.794537
| 13.171245
| 0
| 18.199101
| 30.331835
| 5.687386
| 36.634935
| 32.546036
| 17.344078
| 0
| 0
| 0
| 6.176299
| 31.744316
| 59.65784
| 0
| 0
| 5.316789
| 24.546018
| 0
| 0
| 37.503361
| 15.650024
| 0
| 15.92144
| 48.530937
| 0
| 0
| 0
| 67.79
| 17.709055
| 17.965782
| 0
| 37.678366
| 5.687386
| 12.132734
| 18.199101
| 18.199101
| 0
| 5.316789
| 14.580253
| 48.493941
| 0
| 12.167441
| 11.399172
| -0.073968
| -0.631783
| 11.034199
| -4.453663
| 0.147994
| 0
| 0.277778
| 26
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 5
| 2
| 8
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 6.992864
| 2
| 3.6147
| 89.356
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
|
1
|
COc1ccc(CN2CCNCC2)c(OC)c1OC
| 5.50411
| 5.50411
| 0.664476
| 0.664476
| 0.864808
| 16.157895
| 266.341
| 244.165
| 266.163043
| 106
| 0
| 0.2031
| -0.492715
| 0.492715
| 0.2031
| 1
| 1.684211
| 2.263158
| 16.530176
| 10.123265
| 2.181345
| -2.277569
| 2.396232
| -2.424492
| 5.552719
| 0.228256
| 2.472078
| 2.233267
| 417.397258
| 13.664926
| 11.862193
| 11.862193
| 9.295555
| 6.507144
| 6.507144
| 4.519591
| 4.519591
| 3.389293
| 3.389293
| 2.397867
| 2.397867
| -1.46
| 26,055.700863
| 13.959862
| 6.63267
| 3.108409
| 113.99544
| 19.527377
| 0
| 11.499024
| 5.749512
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 6.066367
| 6.066367
| 38.287234
| 21.329393
| 14.210589
| 0
| 0
| 10.216698
| 0
| 6.544756
| 47.508418
| 17.696186
| 0
| 17.248535
| 19.527377
| 0
| 17.248535
| 0
| 52.408328
| 6.544756
| 0
| 5.563451
| 12.132734
| 0
| 0
| 0
| 42.96
| 0
| 0
| 0
| 0
| 11.499024
| 44.036745
| 0
| 21.329393
| 12.132734
| 10.216698
| 14.210589
| 16.206416
| 0
| 2.403045
| 3.352287
| 1.126898
| 2.126322
| 3.973318
| 0
| 5.047039
| 4.931341
| 0.571429
| 19
| 1
| 5
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 5
| 1
| 5
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 4.873219
| 2
| 1.1176
| 74.2447
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@H](COc1ccccc1)N(CCCl)Cc1ccccc1
| 5.941251
| 5.941251
| 0.309409
| 0.309409
| 0.677883
| 12.333333
| 303.833
| 281.657
| 303.138992
| 112
| 0
| 0.118876
| -0.491978
| 0.491978
| 0.118876
| 1
| 1.619048
| 2.238095
| 35.495663
| 10.158761
| 2.141021
| -2.280928
| 2.12279
| -2.377348
| 6.175467
| 0.146163
| 2.540232
| 1.904169
| 503.14148
| 14.916003
| 12.412706
| 13.168635
| 10.292025
| 7.311234
| 7.845757
| 5.118135
| 5.496099
| 3.457973
| 3.627004
| 2.220721
| 2.437834
| -1.51
| 73,239.978907
| 15.870907
| 8.705162
| 5.408332
| 131.854795
| 4.736863
| 12.356394
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 11.60094
| 48.530937
| 24.619923
| 25.011357
| 0
| 4.736863
| 11.60094
| 0
| 4.89991
| 0
| 19.510334
| 19.031642
| 66.227122
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 29.973392
| 6.544756
| 0
| 12.487189
| 60.663671
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 0
| 18.528726
| 18.839025
| 5.563451
| 0
| 36.398202
| 36.089115
| 16.337803
| 5.848035
| 5.941251
| 2.352454
| 0
| 1.300165
| 1.539421
| 20.704382
| 0
| 4.592071
| 0
| 0.333333
| 21
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 2
| 0
| 3
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 6.578991
| 2
| 4.1949
| 88.971
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COC(=O)[C@H](NCCCC#N)c1ccccc1
| 11.626435
| 11.626435
| 0.311891
| -0.458433
| 0.599721
| 11.529412
| 232.283
| 216.155
| 232.121178
| 90
| 0
| 0.327007
| -0.467593
| 0.467593
| 0.327007
| 1.470588
| 2.176471
| 2.764706
| 16.524997
| 10.073839
| 2.192631
| -2.158279
| 2.134272
| -2.298709
| 5.770003
| -0.142864
| 2.38916
| 2.623843
| 384.155978
| 12.510225
| 9.849132
| 9.849132
| 8.291224
| 5.523919
| 5.523919
| 3.582647
| 3.582647
| 2.383611
| 2.383611
| 1.514452
| 1.514452
| -1.86
| 7,501.962178
| 13.20605
| 7.419345
| 4.251396
| 101.203507
| 10.053652
| 6.041841
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 5.261892
| 0
| 30.331835
| 18.52903
| 6.420822
| 13.179019
| 9.5314
| 5.969305
| 5.261892
| 5.316789
| 0
| 18.883484
| 13.654554
| 35.895287
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 19.623859
| 9.5314
| 11.331113
| 24.446936
| 30.331835
| 0
| 0
| 0
| 62.12
| 6.041841
| 4.794537
| 0
| 5.969305
| 12.965578
| 11.984273
| 7.109798
| 0
| 30.331835
| 11.38601
| 9.998755
| 4.757347
| 0
| 11.626435
| 11.530348
| 0.871581
| -0.311891
| 11.00836
| 1.200903
| 0.613314
| 1.37027
| 0.384615
| 17
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 4
| 1
| 4
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 5.763544
| 1
| 1.79408
| 64.0487
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
0
|
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1nc(-c3ccccc3)sc1C)CCO2
| 12.999225
| 12.999225
| 0.043901
| -0.507204
| 0.728907
| 21.37931
| 409.511
| 386.327
| 409.146013
| 150
| 0
| 0.297806
| -0.369385
| 0.369385
| 0.297806
| 1.241379
| 2
| 2.758621
| 32.133568
| 9.99955
| 2.445742
| -2.398516
| 2.307805
| -2.55065
| 7.146626
| -0.148478
| 3.317204
| 1.435441
| 965.427264
| 20.432511
| 16.388483
| 17.20498
| 13.993932
| 9.68576
| 10.502256
| 7.532514
| 8.735709
| 5.560292
| 6.622441
| 3.965219
| 4.900638
| -2.69
| 5,746,617.278287
| 19.618848
| 7.974174
| 4.04474
| 174.036576
| 14.536682
| 10.608675
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 4.983979
| 0
| 17.760136
| 30.331835
| 19.264993
| 23.530111
| 31.811144
| 14.325937
| 23.151145
| 0
| 14.783798
| 0
| 25.366431
| 32.785908
| 40.902911
| 0
| 22.914859
| 0
| 0
| 0
| 11.336786
| 64.985116
| 20.746759
| 19.267521
| 16.991897
| 30.331835
| 0
| 10.571075
| 0
| 62.74
| 5.601051
| 9.589074
| 0
| 18.235181
| 39.206729
| 21.14215
| 0
| 16.236696
| 42.155482
| 5.920434
| 16.144191
| 5.997678
| 1.611408
| 34.047287
| 0.93387
| 1.385208
| 1.886231
| 10.001623
| 6.205505
| 4.514524
| 0
| 0.409091
| 29
| 0
| 6
| 0
| 2
| 2
| 2
| 1
| 1
| 2
| 1
| 0
| 5
| 0
| 7
| 3
| 3
| 0
| 2
| 2
| 1
| 0
| 5.394624
| 4
| 2.12412
| 111.284
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
|
0
|
CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCCOc1ccc(Cl)c(F)c1
| 13.293256
| 13.293256
| 0.024985
| -0.558783
| 0.593179
| 10.296296
| 394.838
| 374.678
| 394.13203
| 144
| 0
| 0.316753
| -0.491649
| 0.491649
| 0.316753
| 1.555556
| 2.333333
| 3.037037
| 35.495692
| 10.136351
| 2.117041
| -2.175435
| 2.196928
| -2.392569
| 6.302738
| 0.204488
| 3.004849
| 1.660767
| 835.316502
| 19.81119
| 14.759001
| 15.51493
| 12.917923
| 8.216572
| 8.594537
| 5.755619
| 6.162819
| 3.786113
| 4.092639
| 2.322754
| 2.440302
| -2.99
| 1,029,350.171672
| 20.323477
| 9.637035
| 5.755239
| 160.591331
| 20.687229
| 29.806287
| 5.817863
| 0
| 0
| 6.031115
| 5.098682
| 9.184952
| 10.360573
| 0
| 11.60094
| 24.974377
| 19.658795
| 17.261318
| 13.921815
| 23.449917
| 5.261892
| 20.414062
| 0
| 12.841643
| 32.477734
| 40.296335
| 0
| 11.818733
| 15.787319
| 15.002815
| 5.749512
| 11.60094
| 47.872455
| 6.420822
| 17.148334
| 17.678201
| 18.199101
| 5.022633
| 0
| 0
| 120.06
| 5.817221
| 9.184952
| 0
| 30.023249
| 36.393291
| 0
| 17.032644
| 13.114039
| 6.069221
| 15.514152
| 27.333362
| 18.64663
| 5.596637
| 13.533594
| 18.264174
| 6.583633
| -0.039526
| 5.891457
| 1.191211
| 0.945996
| 1.663973
| 0.352941
| 27
| 4
| 8
| 0
| 0
| 0
| 2
| 1
| 1
| 2
| 0
| 0
| 5
| 3
| 10
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 7.254002
| 2
| 2.30908
| 98.9698
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
|
1
|
C[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
| 10.543624
| 10.543624
| 0.197474
| -0.877255
| 0.637682
| 12.357143
| 196.202
| 184.106
| 196.073559
| 76
| 0
| 0.306044
| -0.50426
| 0.50426
| 0.306044
| 1.357143
| 2
| 2.5
| 16.366548
| 10.010154
| 2.118188
| -2.063494
| 2.254264
| -2.115162
| 5.694994
| -0.140571
| 2.109223
| 2.777268
| 345.975277
| 10.715178
| 7.766397
| 7.766397
| 6.502908
| 4.240805
| 4.240805
| 3.266476
| 3.266476
| 2.003285
| 2.003285
| 1.136847
| 1.136847
| -1.71
| 1,115.779106
| 10.371367
| 3.998846
| 2.386615
| 81.435395
| 15.319582
| 0
| 11.499024
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.990104
| 24.117007
| 0
| 5.917906
| 20.114119
| 5.969305
| 0
| 0
| 5.917906
| 13.344559
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.288887
| 11.215359
| 5.917906
| 12.487189
| 18.199101
| 0
| 0
| 0
| 77.76
| 11.887211
| 4.794537
| 0
| 11.499024
| 11.984273
| 0
| 12.132734
| 12.990104
| 0
| 0
| 15.319582
| 0
| 0
| 10.543624
| 26.830181
| 0.69
| -1.797848
| 4.308039
| 0.336481
| 1.589522
| 0
| 0.3
| 14
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 3
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 2.962393
| 1
| 1.361
| 50.2754
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl
| 11.963106
| 11.963106
| 0.062538
| -4.05896
| 0.75604
| 20.590909
| 338.772
| 327.684
| 338.012806
| 114
| 0
| 0.253985
| -0.363115
| 0.363115
| 0.253985
| 1.181818
| 1.863636
| 2.545455
| 35.495694
| 9.94495
| 2.425807
| -2.24659
| 2.361603
| -2.39892
| 7.888828
| 0.047441
| 2.713494
| 2.229557
| 897.465892
| 16.120956
| 11.076973
| 12.649399
| 10.232017
| 6.205257
| 8.129541
| 4.900328
| 6.837374
| 3.511417
| 4.903874
| 2.469706
| 3.540946
| -1.93
| 86,096.454294
| 14.984563
| 4.786022
| 2.18672
| 131.122101
| 10.423316
| 4.895483
| 5.724986
| 10.023291
| 5.90718
| 0
| 4.794537
| 13.556771
| 0
| 0
| 35.866408
| 18.199101
| 16.690354
| 5.022633
| 18.318862
| 27.531411
| 0
| 5.316789
| 5.138974
| 10.620469
| 0
| 64.177557
| 0
| 0
| 10.455762
| 0
| 0
| 11.60094
| 19.431504
| 15.748277
| 0
| 21.484892
| 47.360053
| 5.022633
| 0
| 0
| 109.49
| 21.655456
| 18.318862
| 0
| 15.481568
| 11.126903
| 6.066367
| 12.132734
| 24.265468
| 0
| 5.316789
| 16.739914
| 23.118859
| 5.833688
| 11.642478
| 18.350087
| -1.030959
| -0.453513
| 10.376098
| 0
| 0
| -4.05896
| 0.071429
| 22
| 4
| 6
| 0
| 1
| 1
| 1
| 2
| 0
| 2
| 1
| 0
| 4
| 3
| 8
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 3.259839
| 3
| 0.9242
| 79.7322
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(=O)N[C@@H]1CC[C@H]2Nc3c(O)cc(C(N)=O)cc3[C@H]2C1
| 11.356579
| 11.356579
| 0.029293
| -0.550213
| 0.610885
| 26.428571
| 289.335
| 270.183
| 289.142641
| 112
| 0
| 0.248347
| -0.505751
| 0.505751
| 0.248347
| 1.380952
| 2.142857
| 2.809524
| 16.256517
| 9.793587
| 2.388731
| -2.318395
| 2.473093
| -2.405018
| 5.945062
| -0.119424
| 2.76647
| 1.913982
| 614.42656
| 15.1459
| 11.849132
| 11.849132
| 9.952397
| 7.157583
| 7.157583
| 5.891673
| 5.891673
| 4.419437
| 4.419437
| 3.53167
| 3.53167
| -2.24
| 66,743.855304
| 13.729795
| 4.945725
| 2.41257
| 122.261113
| 21.473772
| 5.749512
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 36.95865
| 30.488776
| 5.687386
| 14.695602
| 17.501746
| 0
| 5.316789
| 5.733667
| 44.18779
| 5.316789
| 23.259637
| 0
| 5.749512
| 16.367245
| 5.687386
| 5.749512
| 0
| 29.004569
| 4.794537
| 0
| 48.025548
| 12.132734
| 0
| 0
| 0
| 104.45
| 5.90718
| 14.695602
| 0
| 29.658279
| 11.250838
| 24.825916
| 12.990104
| 6.066367
| 0
| 10.633577
| 5.733667
| 0
| 0
| 22.575894
| 16.365579
| 7.2389
| -0.341008
| 3.525051
| 2.617772
| 1.517813
| 0
| 0.466667
| 21
| 5
| 6
| 1
| 1
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 4
| 4
| 6
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 3.233514
| 3
| 1.0574
| 78.2321
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#CCN1CC[C@@H]2CCN(C(=O)c3cnc4[nH]ncc4c3)C[C@@H]21
| 12.790177
| 12.790177
| 0.016535
| 0.016535
| 0.836535
| 24.565217
| 310.361
| 292.217
| 310.154209
| 118
| 0
| 0.254997
| -0.337008
| 0.337008
| 0.254997
| 1.391304
| 2.26087
| 3.130435
| 16.153064
| 9.915694
| 2.390078
| -2.374719
| 2.314781
| -2.49725
| 5.963892
| 0.05919
| 3.200871
| 1.530319
| 778.213596
| 15.81119
| 12.773708
| 12.773708
| 11.258351
| 7.954391
| 7.954391
| 6.316365
| 6.316365
| 5.076753
| 5.076753
| 3.835706
| 3.835706
| -2.46
| 407,374.817845
| 14.152613
| 5.629883
| 2.449468
| 133.441506
| 4.89991
| 0
| 5.647177
| 0
| 5.90718
| 0
| 14.793129
| 4.983979
| 10.360573
| 0
| 0
| 31.370673
| 30.714421
| 24.374273
| 4.794537
| 16.940581
| 5.261892
| 24.981162
| 5.917906
| 18.883484
| 26.179026
| 24.023506
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 63.109208
| 0
| 17.249019
| 23.199632
| 18.460054
| 0
| 11.033401
| 0
| 88.91
| 0
| 4.794537
| 0
| 5.90718
| 36.259888
| 31.31738
| 0
| 12.393687
| 10.966277
| 26.150473
| 5.261892
| 0
| 0
| 21.151602
| 16.536491
| 1.29021
| 0.629386
| 4.390484
| 5.434753
| 2.900408
| 0
| 0.5
| 23
| 1
| 7
| 0
| 2
| 2
| 1
| 0
| 2
| 2
| 2
| 0
| 5
| 1
| 7
| 4
| 2
| 0
| 2
| 2
| 0
| 0
| 3.464241
| 4
| 1.01788
| 83.4902
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
| 15.129614
| 15.129614
| 0.130506
| -1.694874
| 0.677042
| 51.259259
| 378.44
| 351.224
| 378.184252
| 148
| 0
| 0.189629
| -0.392761
| 0.392761
| 0.189629
| 1.37037
| 2.074074
| 2.740741
| 19.144207
| 9.456245
| 2.683864
| -2.595883
| 2.668144
| -2.623047
| 6.009769
| -0.18032
| 2.873457
| 1.781066
| 759.670927
| 19.775656
| 15.690438
| 15.690438
| 12.581188
| 9.722212
| 9.722212
| 9.286622
| 9.286622
| 8.233638
| 8.233638
| 6.928695
| 6.928695
| -1.37
| 1,040,099.567356
| 18.968576
| 5.81545
| 2.264679
| 157.506843
| 15.319582
| 18.379608
| 11.56649
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 19.923495
| 55.244243
| 16.747887
| 6.103966
| 29.299072
| 11.56649
| 0
| 0
| 28.583699
| 57.407453
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 51.369647
| 9.589074
| 28.583699
| 39.530761
| 23.801165
| 0
| 0
| 0
| 94.83
| 41.0968
| 24.908657
| 4.390415
| 42.799428
| 11.993926
| 0
| 12.15204
| 12.999757
| 6.923737
| 0
| 0
| 15.129614
| 0
| 24.128136
| 31.586537
| -2.920798
| -1.475661
| 0
| 3.552071
| 2.916767
| 0
| 0.714286
| 27
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 8
| 0
| 5
| 3
| 6
| 0
| 2
| 3
| 0
| 3
| 0
| 0
| 4.085585
| 4
| 1.5056
| 95.3274
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cccnc4n3)C2)C1
| 13.304063
| 13.304063
| 0.17401
| -0.820606
| 0.507999
| 22.030303
| 455.515
| 426.283
| 455.216869
| 176
| 0
| 0.272222
| -0.382775
| 0.382775
| 0.272222
| 1.151515
| 1.939394
| 2.757576
| 16.6413
| 10.00727
| 2.433768
| -2.431435
| 2.244139
| -2.609878
| 5.941061
| -0.168012
| 3.031208
| 1.49419
| 1,056.468791
| 23.424074
| 19.191159
| 19.191159
| 15.866611
| 11.054136
| 11.054136
| 8.603313
| 8.603313
| 5.621289
| 5.621289
| 4.015506
| 4.015506
| -3.11
| 29,290,638.357369
| 23.061803
| 9.798394
| 5.281605
| 192.047541
| 24.111134
| 11.294979
| 5.647177
| 6.103966
| 11.814359
| 0
| 9.589074
| 9.967957
| 0
| 0
| 5.155713
| 45.03668
| 24.672581
| 38.621844
| 23.900389
| 28.559446
| 0
| 19.767777
| 5.155713
| 32.476229
| 45.999672
| 36.15624
| 0
| 0
| 0
| 0
| 0
| 0
| 94.99851
| 19.105852
| 0
| 31.259677
| 35.618025
| 0
| 11.033401
| 0
| 106.45
| 11.705017
| 9.589074
| 0
| 18.421241
| 50.733895
| 11.097909
| 0
| 42.834242
| 18.199101
| 15.12367
| 14.311314
| 11.916504
| 0
| 43.609468
| 4.767028
| 0.751169
| -0.392587
| 7.275623
| 0.936371
| 7.719758
| 0
| 0.521739
| 33
| 0
| 10
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 2
| 0
| 8
| 0
| 10
| 4
| 4
| 0
| 2
| 2
| 1
| 0
| 6.847534
| 4
| 1.5007
| 120.8535
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(C)(C)[C@@H](O)/C=C/c1ccc2c(c1)OCO2
| 9.897703
| 9.897703
| 0.145993
| -0.464886
| 0.854778
| 16.470588
| 234.295
| 216.151
| 234.125594
| 92
| 0
| 0.230801
| -0.453595
| 0.453595
| 0.230801
| 1.235294
| 1.941176
| 2.647059
| 16.696697
| 9.885406
| 2.187689
| -2.221539
| 2.326005
| -2.227587
| 5.563961
| 0.106036
| 2.709397
| 2.115546
| 429.58373
| 12.466255
| 10.434919
| 10.434919
| 7.965345
| 5.725848
| 5.725848
| 5.282678
| 5.282678
| 2.75489
| 2.75489
| 1.50773
| 1.50773
| -1.48
| 8,046.909198
| 11.989605
| 4.414475
| 2.798184
| 101.67683
| 14.580253
| 0
| 11.499024
| 6.792942
| 0
| 0
| 0
| 0
| 0
| 0
| 38.989619
| 23.111176
| 0
| 6.103966
| 14.580253
| 6.07602
| 0
| 0
| 5.41499
| 26.875178
| 6.792942
| 29.838573
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 18.003436
| 0
| 5.41499
| 26.334663
| 24.275121
| 0
| 6.07602
| 0
| 38.69
| 6.103966
| 5.106527
| 0
| 12.207933
| 0
| 17.062475
| 0
| 6.07602
| 45.046333
| 0
| 9.473726
| 10.532154
| 0
| 0
| 9.897703
| 0.851738
| 1.537887
| 5.735201
| 3.238896
| 6.289753
| 0
| 0.428571
| 17
| 1
| 3
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 1
| 3
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 3.113401
| 2
| 2.8355
| 67.0608
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COC(=O)c1cc(S(=O)(=O)N[C@@](C)(C#N)CSC)ccc1F
| 13.548302
| 13.548302
| 0.229944
| -4.093521
| 0.784961
| 13.954545
| 346.405
| 331.285
| 346.045727
| 120
| 0
| 0.340389
| -0.465341
| 0.465341
| 0.340389
| 1.545455
| 2.181818
| 2.681818
| 32.233304
| 10.124063
| 2.307318
| -2.216174
| 2.190818
| -2.462957
| 7.982861
| 0.059491
| 2.459818
| 3.245567
| 715.240542
| 16.966255
| 12.213825
| 13.846819
| 10.186818
| 6.009178
| 8.886188
| 4.615656
| 7.164084
| 2.692837
| 5.152651
| 1.666643
| 3.821049
| -1.63
| 42,687.674804
| 18.419092
| 7.086933
| 4.190079
| 132.252928
| 4.736863
| 11.356146
| 0
| 10.023291
| 0
| 5.969305
| 0
| 17.602749
| 21.745871
| 0
| 0
| 31.378608
| 5.752854
| 23.637954
| 22.339612
| 27.754481
| 5.261892
| 4.722095
| 0
| 17.358146
| 19.11842
| 29.579774
| 0
| 6.069221
| 4.722095
| 4.390415
| 0
| 11.761885
| 39.044448
| 14.760154
| 17.148334
| 17.281726
| 23.094585
| 0
| 0
| 0
| 96.26
| 32.912194
| 17.602749
| 0
| 10.648337
| 0
| 25.308899
| 18.685622
| 6.255769
| 6.069221
| 9.458958
| 5.261892
| 44.819657
| 1.299593
| 11.101871
| 9.127231
| -1.813122
| -1.645364
| 4.638823
| 1.733276
| 1.436301
| -3.031599
| 0.384615
| 22
| 1
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 6
| 1
| 9
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 5.933403
| 1
| 1.53588
| 80.461
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
| 11.565407
| 11.565407
| 0.17384
| -0.81137
| 0.888344
| 20.944444
| 246.306
| 228.162
| 246.125594
| 96
| 0
| 0.310185
| -0.480789
| 0.480789
| 0.310185
| 1.388889
| 2.055556
| 2.555556
| 16.366431
| 9.941464
| 2.239266
| -2.100652
| 2.253956
| -2.100379
| 5.826829
| -0.137904
| 2.749366
| 2.033191
| 447.311448
| 13.120956
| 10.556239
| 10.556239
| 8.575387
| 6.420201
| 6.420201
| 5.061096
| 5.061096
| 3.763351
| 3.763351
| 2.473192
| 2.473192
| -1.64
| 15,088.520034
| 12.807557
| 5.337594
| 2.780762
| 106.827329
| 5.106527
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 24.265468
| 37.313105
| 12.338728
| 5.917906
| 14.695602
| 11.75255
| 0
| 0
| 5.917906
| 38.52493
| 0
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 16.009896
| 5.917906
| 43.231011
| 24.265468
| 0
| 0
| 0
| 54.37
| 11.887211
| 9.589074
| 0
| 5.917906
| 5.783245
| 36.810189
| 0
| 6.923737
| 24.265468
| 0
| 5.106527
| 0
| 0
| 22.427074
| 8.924606
| 1.931099
| -0.743879
| 7.59905
| 3.516974
| 1.678409
| 0
| 0.466667
| 18
| 1
| 3
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 3
| 0
| 4
| 1
| 0
| 1
| 0
| 2
| 3.797863
| 2
| 2.7864
| 68.5448
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C/C=C1\N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1
| 2.430556
| 2.430556
| 0.022384
| -0.022384
| 0.775115
| 22.714286
| 277.411
| 254.227
| 277.18305
| 108
| 0
| 0.061595
| -0.374375
| 0.374375
| 0.061595
| 0.952381
| 1.428571
| 1.857143
| 15.178224
| 9.705362
| 2.465118
| -2.32935
| 2.493961
| -2.285523
| 5.501799
| 0.375142
| 2.810263
| 2.269053
| 587.902695
| 14.872033
| 13.082524
| 13.082524
| 10.197543
| 7.705564
| 7.705564
| 5.975347
| 5.975347
| 4.886619
| 4.886619
| 3.816615
| 3.816615
| -2.02
| 96,223.399366
| 13.940059
| 5.401349
| 2.080258
| 127.472434
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.739691
| 31.395199
| 18.786552
| 5.41499
| 0
| 0
| 0
| 4.89991
| 0
| 31.725127
| 7.047672
| 83.563633
| 0
| 0
| 0
| 0
| 0
| 0
| 17.989423
| 5.41499
| 0
| 31.395199
| 72.43673
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 5.41499
| 6.041841
| 6.420822
| 16.823942
| 0
| 0
| 92.534747
| 0
| 0
| 0
| 2.430556
| 0
| 4.165949
| 0
| 22.393611
| 3.403472
| 4.473843
| 2.215903
| 0.3
| 21
| 0
| 1
| 0
| 1
| 1
| 0
| 2
| 0
| 2
| 1
| 0
| 1
| 0
| 1
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 3.585482
| 3
| 4.6005
| 89.263
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#CCCN(CC1CC1)c1nnc(CN2CCCC2=O)n1C[C@@H]1CCCCS1
| 12.133626
| 12.133626
| 0.224499
| 0.224499
| 0.631994
| 22.464286
| 402.568
| 372.328
| 402.220181
| 152
| 0
| 0.226866
| -0.3396
| 0.3396
| 0.226866
| 1.214286
| 2.107143
| 2.785714
| 32.166621
| 10.161498
| 2.295627
| -2.27369
| 2.325693
| -2.321448
| 7.994516
| -0.127827
| 3.324176
| 1.570532
| 718.768385
| 19.346724
| 16.553974
| 17.37047
| 13.741515
| 10.67679
| 11.725544
| 8.231767
| 9.640015
| 5.923604
| 7.304159
| 4.130721
| 5.422659
| -1.75
| 4,470,352.434343
| 19.561418
| 9.165435
| 4.80159
| 171.006628
| 9.799819
| 0
| 5.824404
| 11.855519
| 0
| 0
| 9.361637
| 0
| 17.023777
| 10.197364
| 6.420822
| 43.774868
| 37.849785
| 19.034799
| 4.794537
| 23.617404
| 5.261892
| 19.664373
| 5.917906
| 69.706024
| 30.287033
| 5.824404
| 0
| 6.069221
| 4.89991
| 5.948339
| 0
| 11.761885
| 56.208614
| 17.88405
| 17.249019
| 57.190977
| 0
| 0
| 0
| 0
| 78.05
| 0
| 4.794537
| 0
| 5.90718
| 31.181094
| 43.745741
| 37.856962
| 0
| 4.89991
| 37.495479
| 5.261892
| 2.258275
| 2.050158
| 16.309715
| 18.764766
| 0
| 3.963489
| 2.277669
| 8.443286
| 3.932643
| 0
| 0.8
| 28
| 0
| 7
| 1
| 2
| 3
| 1
| 0
| 1
| 1
| 1
| 0
| 7
| 0
| 8
| 3
| 9
| 1
| 2
| 3
| 0
| 0
| 6.403175
| 4
| 2.81628
| 109.937
| 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
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
| 12.186055
| 12.186055
| 0.07473
| -4.764449
| 0.293939
| 14.892857
| 422.584
| 384.28
| 422.233825
| 166
| 0
| 0.326964
| -0.465335
| 0.465335
| 0.326964
| 0.857143
| 1.321429
| 1.714286
| 32.239868
| 10.00428
| 2.356424
| -2.181666
| 2.165416
| -2.352094
| 7.868097
| -0.151178
| 2.64852
| 4.72629
| 544.757456
| 21.57914
| 17.815177
| 18.631674
| 13.187619
| 10.47385
| 11.97707
| 7.353795
| 8.952774
| 5.002372
| 6.080585
| 2.820487
| 3.478431
| -1.15
| 630,403.404225
| 26.85
| 14.792534
| 11.638516
| 169.851922
| 9.473726
| 0
| 5.249938
| 0
| 10.118127
| 11.938611
| 14.141824
| 0
| 8.417797
| 0
| 66.219879
| 24.677455
| 0
| 19.634586
| 32.033347
| 22.056737
| 0
| 0
| 11.835812
| 90.732281
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.372859
| 29.180927
| 11.835812
| 85.482343
| 0
| 0
| 0
| 0
| 106.97
| 33.727497
| 22.559621
| 0
| 25.049576
| 0
| 51.366573
| 0
| 0
| 13.847474
| 13.847474
| 9.473726
| 42.759572
| 0
| 24.214912
| -1.945
| 0
| -1.60587
| 0
| 6.740654
| 8.350181
| -4.764449
| 0.9
| 28
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 1
| 8
| 0
| 16
| 0
| 0
| 0
| 0
| 3
| 14.184984
| 0
| 4.1521
| 108.4836
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
0
|
N#Cc1cncc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1
| 9.024435
| 9.024435
| 0.346926
| 0.346926
| 0.716325
| 13.458333
| 317.356
| 302.236
| 317.138893
| 118
| 0
| 0.160672
| -0.347985
| 0.347985
| 0.160672
| 1.166667
| 2
| 2.666667
| 15.312575
| 10.160244
| 2.299824
| -2.23016
| 2.315032
| -2.259295
| 5.433194
| 0.77191
| 3.330682
| 1.560908
| 860.709645
| 16.35516
| 12.947968
| 12.947968
| 11.830831
| 7.760421
| 7.760421
| 5.739889
| 5.739889
| 3.990842
| 3.990842
| 2.62364
| 2.62364
| -3.27
| 804,106.482023
| 14.33039
| 6.08373
| 2.942778
| 138.783062
| 4.89991
| 24.541724
| 5.693928
| 0
| 0
| 0
| 4.983979
| 14.64976
| 10.360573
| 0
| 12.132734
| 30.537829
| 12.586597
| 18.081073
| 0
| 5.817863
| 5.261892
| 24.73242
| 0
| 25.42824
| 4.89991
| 60.571175
| 0
| 11.756608
| 4.89991
| 5.817863
| 0
| 0
| 30.774261
| 6.544756
| 11.331113
| 24.099023
| 49.313796
| 0
| 5.687386
| 0
| 83.52
| 0
| 0
| 0
| 0
| 11.735769
| 30.891649
| 18.087615
| 17.205967
| 12.132734
| 43.152483
| 5.261892
| 1.726493
| 0
| 14.697369
| 13.152691
| 2.495461
| 0.761021
| 10.723141
| 8.701895
| 0.74193
| 0
| 0.235294
| 24
| 0
| 7
| 1
| 0
| 1
| 0
| 1
| 2
| 3
| 0
| 0
| 7
| 0
| 7
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 3.632593
| 4
| 2.09798
| 87.311
| 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
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#C[C@@H](C(=O)c1cncc(N2CCOCC2)c1)c1ccccn1
| 12.665643
| 12.665643
| 0.28351
| -0.918575
| 0.801421
| 15.695652
| 308.341
| 292.213
| 308.127326
| 116
| 0
| 0.187187
| -0.377778
| 0.377778
| 0.187187
| 1.304348
| 2.130435
| 2.826087
| 16.477492
| 9.959116
| 2.237351
| -2.282777
| 2.216379
| -2.359232
| 6.02389
| 0.097696
| 2.63871
| 1.855544
| 720.873268
| 16.070703
| 12.55258
| 12.55258
| 11.292025
| 7.418748
| 7.418748
| 5.212202
| 5.212202
| 3.759387
| 3.759387
| 2.529501
| 2.529501
| -2.78
| 271,977.113008
| 15.128637
| 6.986525
| 3.354314
| 133.904038
| 9.636773
| 0
| 11.701151
| 0
| 0
| 0
| 14.762494
| 0
| 5.261892
| 0
| 6.066367
| 18.199101
| 31.046651
| 36.861143
| 9.5314
| 11.470631
| 5.261892
| 9.967957
| 0
| 5.917906
| 31.203186
| 54.113378
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 0
| 42.054479
| 4.736863
| 11.331113
| 21.969823
| 42.855999
| 0
| 0
| 0
| 79.11
| 5.917906
| 10.056429
| 0
| 5.783245
| 24.471143
| 18.776899
| 6.196844
| 36.659155
| 6.069221
| 14.867867
| 4.736863
| 5.332013
| 0
| 23.062317
| 9.371028
| 1.749844
| -1.202085
| 9.032606
| 4.804727
| 2.84955
| 0
| 0.294118
| 23
| 0
| 6
| 0
| 1
| 1
| 0
| 0
| 2
| 2
| 1
| 0
| 6
| 0
| 6
| 3
| 4
| 0
| 1
| 1
| 0
| 0
| 4.595504
| 3
| 1.80328
| 84.1905
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 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
|
1
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
| 11.750305
| 11.750305
| 0.060892
| -0.892824
| 0.74605
| 48.73913
| 312.453
| 284.229
| 312.20893
| 124
| 0
| 0.155176
| -0.377023
| 0.377023
| 0.155176
| 1.217391
| 2.043478
| 2.782609
| 16.28605
| 9.492321
| 2.627941
| -2.554846
| 2.65542
| -2.530215
| 5.909143
| -0.116777
| 2.88096
| 1.671196
| 597.453052
| 16.242276
| 14.183525
| 14.183525
| 11.043772
| 9.478974
| 9.478974
| 8.395266
| 8.395266
| 8.018386
| 8.018386
| 6.96031
| 6.96031
| -1.07
| 264,546.994391
| 15.457261
| 5.21417
| 1.955547
| 139.280147
| 5.106527
| 5.601051
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.42335
| 18.417276
| 81.114217
| 11.835812
| 0
| 9.901065
| 5.783245
| 0
| 0
| 29.086615
| 70.312183
| 0
| 11.649125
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 16.490823
| 4.794537
| 41.430399
| 64.711132
| 11.649125
| 0
| 0
| 0
| 37.3
| 5.601051
| 9.901065
| 0
| 5.41499
| 29.454869
| 44.945751
| 18.414748
| 0
| 6.07602
| 12.844172
| 6.42335
| 0
| 0
| 11.750305
| 11.110982
| 0.473791
| 5.730652
| 0
| 16.884279
| 2.216658
| 0
| 0.761905
| 23
| 1
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 6
| 0
| 2
| 1
| 2
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 3.504208
| 4
| 3.8826
| 90.4928
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
CCC[C@H](Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N(C)[C@@H](C)CC#N)OC
| 12.846046
| 12.846046
| 0.008845
| -0.557269
| 0.581237
| 18.516129
| 434.585
| 396.281
| 434.300539
| 174
| 0
| 0.410411
| -0.443674
| 0.443674
| 0.410411
| 1.387097
| 2.096774
| 2.677419
| 16.570446
| 10.145607
| 2.372056
| -2.298744
| 2.340498
| -2.377151
| 5.687328
| 0.021179
| 3.321652
| 2.408845
| 766.27628
| 23.181434
| 20.089825
| 20.089825
| 14.622741
| 11.177316
| 11.177316
| 9.269117
| 9.269117
| 5.63224
| 5.63224
| 3.838696
| 3.838696
| -2.34
| 5,542,230.060916
| 24.925177
| 10.802661
| 6.325053
| 185.852155
| 14.373636
| 5.601051
| 5.824404
| 5.948339
| 0
| 6.09324
| 9.467009
| 4.794537
| 5.261892
| 10.197364
| 13.344559
| 46.957414
| 26.744067
| 31.180607
| 14.268263
| 12.041579
| 5.261892
| 19.664373
| 0
| 97.056249
| 25.602136
| 5.824404
| 0
| 6.069221
| 4.89991
| 10.742876
| 0
| 0
| 64.206697
| 16.018482
| 11.331113
| 78.589039
| 0
| 0
| 0
| 0
| 96.51
| 5.601051
| 4.794537
| 0
| 24.280888
| 25.458674
| 31.507691
| 0
| 12.009707
| 39.642531
| 27.757422
| 14.735617
| 13.409549
| 0
| 16.583182
| 18.12078
| -0.557269
| 1.430057
| 2.007785
| 3.665571
| 10.948644
| 3.6417
| 0.818182
| 31
| 0
| 9
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 3
| 0
| 8
| 0
| 9
| 2
| 9
| 0
| 1
| 1
| 0
| 0
| 8.68575
| 2
| 3.90358
| 118.737
| 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
| 0
| 1
| 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
| 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
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
| 10.318565
| 10.318565
| 0.323902
| -0.670665
| 0.318262
| 11.65
| 280.452
| 248.196
| 280.24023
| 116
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.8
| 1.35
| 1.95
| 16.365132
| 10.091065
| 1.951861
| -1.975754
| 2.075464
| -1.928406
| 5.660176
| -0.136653
| 2.42555
| 3.173766
| 266.591788
| 14.891059
| 13.150144
| 13.150144
| 9.770056
| 8.288051
| 8.288051
| 5.374474
| 5.374474
| 3.341276
| 3.341276
| 2.087653
| 2.087653
| -1.05
| 22,676.463752
| 18.95
| 16.00571
| 16.95
| 124.519817
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 63.331926
| 38.52493
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 83.973597
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 83.973597
| 24.30408
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 25.683286
| 44.945751
| 0
| 0
| 31.227818
| 5.106527
| 0
| 0
| 10.318565
| 8.50268
| 0
| -0.670665
| 0
| 22.28135
| 2.234736
| 0
| 0.722222
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 14
| 0
| 0
| 0
| 0
| 0
| 15.165411
| 0
| 5.8845
| 86.9938
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
0
|
C[C@H](C(=O)O)[C@H](NC(=O)C(=O)Nc1cnn(CC#N)c1)c1ccccc1
| 12.19505
| 12.19505
| 0.008209
| -1.099684
| 0.65908
| 12.461538
| 355.354
| 338.218
| 355.128054
| 134
| 0
| 0.313286
| -0.480968
| 0.480968
| 0.313286
| 1.269231
| 1.961538
| 2.576923
| 16.366761
| 9.942386
| 2.284844
| -2.2211
| 2.217625
| -2.41056
| 6.392746
| -0.143164
| 3.063955
| 2.088821
| 840.33817
| 19.104084
| 13.916858
| 13.916858
| 12.417923
| 7.710508
| 7.710508
| 5.527557
| 5.527557
| 3.664863
| 3.664863
| 2.281642
| 2.281642
| -3.67
| 676,545.838667
| 18.665557
| 8.4344
| 4.670299
| 148.786372
| 15.740105
| 6.544756
| 0
| 0
| 0
| 17.783665
| 19.065414
| 0
| 10.360573
| 0
| 30.331835
| 12.487189
| 6.196844
| 29.913198
| 19.490139
| 23.471051
| 5.261892
| 15.097273
| 5.917906
| 19.510334
| 5.316789
| 48.288974
| 0
| 6.069221
| 10.633577
| 5.687386
| 0
| 0
| 32.670677
| 20.928368
| 17.249019
| 18.52903
| 42.725522
| 0
| 0
| 0
| 137.11
| 29.743412
| 19.490139
| 0
| 12.232143
| 5.563451
| 0
| 23.999227
| 30.331835
| 6.069221
| 15.732259
| 5.261892
| 1.298406
| 0
| 35.592764
| 26.51512
| 0.827161
| -3.9677
| 9.569164
| 2.708358
| 1.456728
| 0
| 0.235294
| 26
| 3
| 9
| 0
| 0
| 0
| 2
| 1
| 1
| 2
| 2
| 0
| 6
| 3
| 9
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 6.055107
| 2
| 0.92338
| 90.5952
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 3
| 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
| 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
|
O=P(O)(O)CP(=O)(O)O
| 9.849097
| 9.849097
| 1.375
| -4.550347
| 0.413185
| 13.777778
| 176.001
| 169.953
| 175.963961
| 56
| 0
| 0.337126
| -0.323977
| 0.337126
| 0.323977
| 0.888889
| 1.111111
| 1.111111
| 31.24343
| 11.902807
| 2.26277
| -2.02983
| 2.509349
| -1.875035
| 7.690122
| 0.356546
| 1.143156
| 4.074479
| 151.496882
| 7.707107
| 4.206885
| 5.995739
| 3.707107
| 1.797604
| 5.392812
| 1.47079
| 5.260897
| 0.368452
| 3.31607
| 0.239987
| 2.159882
| 0.3
| 27.435741
| 9.3
| 2.500464
| 8.3
| 50.842067
| 19.573646
| 0
| 5.902998
| 0
| 0
| 15.191525
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28.703743
| 15.191525
| 0
| 0
| 0
| 0
| 5.902998
| 0
| 0
| 0
| 0
| 0
| 0
| 15.191525
| 25.476645
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 0
| 115.06
| 21.094523
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.573646
| 19.698194
| 0
| 31.888611
| 0
| 0
| -1.375
| 0
| 0
| 0
| -9.100694
| 1
| 9
| 4
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 8
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2.583812
| 0
| -0.7007
| 28.9552
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1occc1CN(C)c1nnc([C@@H](C)CCC#N)n1Cc1ccccc1
| 8.919738
| 8.919738
| 0.165439
| 0.165439
| 0.597504
| 11.925926
| 363.465
| 338.265
| 363.20591
| 140
| 0
| 0.227106
| -0.469293
| 0.469293
| 0.227106
| 1.222222
| 2
| 2.666667
| 16.332541
| 10.052364
| 2.206431
| -2.206554
| 2.250805
| -2.221043
| 5.345153
| 0.528749
| 3.268703
| 1.909146
| 906.302463
| 19.225404
| 16.091546
| 16.091546
| 13.096555
| 9.178762
| 9.178762
| 6.885867
| 6.885867
| 4.788496
| 4.788496
| 3.182753
| 3.182753
| -3.07
| 1,842,188.49924
| 18.713102
| 8.542144
| 4.372478
| 159.603695
| 9.317061
| 11.584652
| 0
| 5.948339
| 0
| 0
| 4.5671
| 0
| 5.261892
| 10.197364
| 37.255573
| 24.974377
| 31.494608
| 18.877141
| 4.417151
| 5.948339
| 5.261892
| 14.764463
| 0
| 45.696537
| 11.947582
| 65.37292
| 0
| 6.069221
| 4.89991
| 5.948339
| 0
| 0
| 21.812135
| 13.089513
| 18.25485
| 48.394841
| 47.078516
| 0
| 0
| 0
| 70.88
| 0
| 0
| 0
| 5.917906
| 19.510334
| 29.517264
| 5.563451
| 6.263163
| 38.236877
| 44.790066
| 9.679042
| 7.574275
| 0
| 2.091574
| 17.873061
| 2.325014
| 2.815175
| 14.512321
| 2.995359
| 5.46434
| 2.015547
| 0.380952
| 27
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 0
| 6
| 0
| 6
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 5.920371
| 3
| 4.2715
| 104.38
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
N[C@]1(c2ccccc2Cl)CCCCC1=O
| 11.885066
| 11.885066
| 0.112824
| -0.850602
| 0.795574
| 26.666667
| 223.703
| 209.591
| 223.076392
| 80
| 0
| 0.156736
| -0.315217
| 0.315217
| 0.156736
| 1.266667
| 2
| 2.666667
| 35.495691
| 9.762465
| 2.380681
| -2.323567
| 2.350189
| -2.465817
| 6.313744
| -0.125952
| 2.230989
| 2.437032
| 390.963439
| 10.888905
| 8.501391
| 9.25732
| 7.143682
| 5.216239
| 5.594203
| 4.081482
| 4.488682
| 3.077008
| 3.406596
| 2.159746
| 2.464095
| -0.86
| 2,938.212583
| 10.650951
| 3.950731
| 1.795061
| 94.419904
| 5.733667
| 5.538925
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.220863
| 24.471462
| 11.443455
| 0
| 4.794537
| 17.384185
| 0
| 0
| 5.733667
| 31.222212
| 0
| 34.851553
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 5.783245
| 10.333462
| 0
| 31.246738
| 24.265468
| 5.022633
| 0
| 0
| 43.09
| 5.538925
| 4.794537
| 0
| 5.783245
| 17.864277
| 18.405095
| 0
| 6.066367
| 18.199101
| 0
| 17.334607
| 0
| 6.080317
| 11.885066
| 0.592824
| 6.114552
| 0.112824
| 7.360261
| 3.215267
| 0
| 0
| 0.416667
| 15
| 2
| 2
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 2
| 1
| 3
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 2.80527
| 2
| 2.6371
| 60.7924
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
| 12.912525
| 12.912525
| 0.171561
| -0.261281
| 0.681092
| 16.962963
| 386.561
| 356.321
| 386.202799
| 146
| 0
| 0.226802
| -0.382234
| 0.382234
| 0.226802
| 1.185185
| 1.925926
| 2.518519
| 32.133474
| 9.848021
| 2.42317
| -2.48208
| 2.342493
| -2.600178
| 7.094361
| -0.120225
| 3.221747
| 1.735188
| 694.367561
| 19.114673
| 16.394828
| 17.211325
| 13.1818
| 9.801277
| 10.68093
| 7.24661
| 8.278855
| 5.494906
| 6.43108
| 4.034734
| 4.732934
| -1.69
| 2,009,597.126214
| 20.054815
| 9.488969
| 4.780524
| 166.297069
| 14.536682
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 11.336786
| 31.189205
| 42.841629
| 43.729422
| 12.145807
| 9.5314
| 22.931352
| 0
| 4.89991
| 0
| 38.145949
| 38.250858
| 52.721779
| 0
| 0
| 4.89991
| 5.687386
| 0
| 11.336786
| 49.696963
| 15.952222
| 0
| 31.063349
| 47.844632
| 0
| 0
| 0
| 32.78
| 0
| 4.794537
| 0
| 11.446105
| 13.027704
| 44.58412
| 4.877147
| 7.109798
| 53.492268
| 22.412707
| 4.736863
| 5.625184
| 1.828927
| 18.895081
| 2.142109
| 0.718752
| 0.171561
| 14.398028
| 3.477693
| 5.585412
| 1.740586
| 0.5
| 27
| 0
| 4
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 4
| 0
| 5
| 2
| 8
| 0
| 1
| 1
| 0
| 0
| 7.04813
| 3
| 4.2148
| 112.523
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
0
|
C[C@H](CNC(=O)CCCC#N)Sc1ccc(Br)cc1
| 11.483434
| 11.483434
| 0.026395
| 0.026395
| 0.607145
| 11.631579
| 341.274
| 324.138
| 340.024496
| 102
| 0
| 0.219568
| -0.354991
| 0.354991
| 0.219568
| 1.473684
| 2.157895
| 2.789474
| 79.918731
| 10.221471
| 2.066766
| -2.11991
| 2.238472
| -2.286038
| 9.102997
| -0.120629
| 2.393831
| 2.238665
| 441.754341
| 14.087576
| 10.856853
| 13.259346
| 9.113392
| 6.174166
| 7.846817
| 4.198133
| 6.625653
| 2.430012
| 4.072044
| 1.461094
| 2.649926
| -0.99
| 15,703.53387
| 16.065525
| 9.000091
| 7.238231
| 126.445562
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 5.261892
| 11.761885
| 22.853681
| 30.68629
| 34.004541
| 6.069221
| 4.794537
| 33.599009
| 5.261892
| 5.316789
| 0
| 36.331624
| 6.544756
| 28.738188
| 0
| 6.069221
| 5.316789
| 0
| 0
| 27.691829
| 17.701874
| 4.794537
| 11.331113
| 26.186202
| 33.633671
| 0
| 0
| 0
| 52.89
| 0
| 4.794537
| 0
| 5.90718
| 31.057159
| 4.47272
| 4.895483
| 11.761885
| 18.201955
| 40.303204
| 5.261892
| 1.065091
| 5.136949
| 12.672721
| 11.607464
| 0
| 0.026395
| 10.167171
| 1.510334
| 2.730543
| 0
| 0.428571
| 19
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 3
| 1
| 5
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 7.610062
| 1
| 3.73978
| 81.9347
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
0
|
CCOC(=O)c1c(NC(=O)N[C@H](C)c2nc(-c3ccccc3)cs2)c(C#N)cn1CC
| 12.655258
| 12.655258
| 0.135753
| -0.595718
| 0.526665
| 11.419355
| 437.525
| 414.341
| 437.152161
| 160
| 0
| 0.356677
| -0.461258
| 0.461258
| 0.356677
| 1.290323
| 2.032258
| 2.677419
| 32.133482
| 10.163353
| 2.245984
| -2.136028
| 2.26696
| -2.316217
| 7.095963
| 0.051508
| 3.392712
| 1.764041
| 1,114.11755
| 22.380104
| 17.50765
| 18.324146
| 14.977096
| 9.866676
| 10.746329
| 6.641829
| 7.53151
| 4.55627
| 5.583714
| 3.071574
| 3.90684
| -3.64
| 11,456,055.418511
| 22.054377
| 9.91021
| 4.924453
| 184.038107
| 19.93754
| 11.076845
| 5.693928
| 0
| 0
| 12.00042
| 0
| 14.573053
| 5.261892
| 11.336786
| 30.331835
| 20.771212
| 23.685114
| 29.593489
| 14.325937
| 29.024592
| 5.261892
| 14.867867
| 0
| 33.357809
| 11.923671
| 58.173745
| 0
| 17.326601
| 10.633577
| 10.481923
| 0
| 11.336786
| 28.15838
| 11.281619
| 11.331113
| 47.872593
| 41.908742
| 0
| 11.257379
| 0
| 109.04
| 12.00042
| 14.850966
| 0
| 29.593489
| 6.544756
| 16.265003
| 17.533629
| 11.490837
| 55.628594
| 15.617556
| 4.736863
| 6.682352
| 1.446622
| 29.667091
| 17.592022
| 2.306101
| -0.595718
| 10.887396
| 1.526049
| 5.988085
| 0
| 0.272727
| 31
| 2
| 8
| 0
| 0
| 0
| 2
| 1
| 2
| 3
| 1
| 0
| 7
| 2
| 9
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 7.050436
| 3
| 4.56258
| 118.8969
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
|
0
|
C=CCOCCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cnc2ccc(C(F)(F)F)cn12
| 13.230411
| 13.230411
| 0.040392
| -4.513336
| 0.480266
| 20.71875
| 450.461
| 425.261
| 450.187875
| 172
| 0
| 0.417328
| -0.377396
| 0.417328
| 0.377396
| 1.1875
| 1.90625
| 2.625
| 19.413189
| 10.109078
| 2.460267
| -2.253804
| 2.337778
| -2.414083
| 5.936871
| -0.137538
| 3.460427
| 1.44499
| 1,019.504964
| 22.880104
| 17.552906
| 17.552906
| 15.30788
| 10.643744
| 10.643744
| 8.052043
| 8.052043
| 6.124632
| 6.124632
| 4.637382
| 4.637382
| -2.88
| 20,037,716.037051
| 22.318805
| 8.931892
| 4.232241
| 182.994941
| 14.536682
| 11.341105
| 0
| 5.90718
| 5.90718
| 6.176299
| 13.989769
| 4.983979
| 13.171245
| 6.578936
| 6.07602
| 31.395199
| 32.31406
| 30.450859
| 27.497182
| 17.461537
| 0
| 19.184493
| 0
| 43.943267
| 26.303277
| 48.438757
| 0
| 0
| 0
| 13.171245
| 0
| 0
| 69.38581
| 15.707699
| 0
| 41.735203
| 37.181377
| 0
| 5.647177
| 0
| 67.15
| 11.73975
| 22.76032
| 0
| 35.239146
| 51.986563
| 12.263211
| 16.663905
| 10.97593
| 4.89991
| 11.562914
| 4.736863
| 45.875223
| 0
| 33.48266
| 0
| -0.471345
| -0.324007
| 1.99745
| 1.659918
| 5.530102
| 0
| 0.5
| 32
| 0
| 7
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 2
| 0
| 5
| 0
| 10
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 6.229661
| 4
| 3.1513
| 110.0035
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CN(CCc1cccc(Br)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N
| 12.717839
| 12.717839
| 0.172963
| -4.023358
| 0.523671
| 11.28
| 424.276
| 410.164
| 422.988839
| 130
| 0
| 0.287974
| -0.258269
| 0.287974
| 0.258269
| 1.28
| 1.96
| 2.56
| 79.918731
| 10.149324
| 2.284518
| -2.175987
| 2.266778
| -2.293675
| 9.103004
| -0.384866
| 2.582371
| 2.305593
| 954.092456
| 18.61252
| 13.216512
| 15.619005
| 11.768093
| 7.153755
| 9.386816
| 5.225683
| 8.154665
| 3.605359
| 5.997839
| 2.266114
| 4.038894
| -2.28
| 281,855.449295
| 19.050159
| 7.735349
| 4.223476
| 153.381978
| 0
| 16.528156
| 0
| 10.023291
| 5.687386
| 0
| 10.114318
| 12.723013
| 5.261892
| 0
| 34.129045
| 30.183374
| 24.131515
| 4.923311
| 13.341108
| 31.640621
| 5.261892
| 4.305216
| 0
| 11.316305
| 13.592428
| 68.17851
| 0
| 6.069221
| 0
| 5.687386
| 0
| 15.929944
| 31.238752
| 16.444113
| 21.445431
| 11.126903
| 51.832772
| 0
| 0
| 0
| 104.31
| 26.19744
| 23.794007
| 0
| 11.44024
| 6.420822
| 20.407754
| 19.180406
| 6.069221
| 24.265468
| 15.929944
| 0
| 27.416533
| 3.354015
| 9.888832
| 20.202973
| -0.040051
| 0
| 12.681577
| 0.46427
| 0.172963
| -2.641111
| 0.1875
| 25
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 5
| 0
| 9
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 5.894385
| 2
| 3.09218
| 95.4732
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
| 12.502325
| 12.502325
| 0.046128
| -1.173777
| 0.545075
| 23.037037
| 389.433
| 370.281
| 389.104542
| 142
| 0
| 0.352465
| -0.507967
| 0.507967
| 0.352465
| 1.37037
| 2.037037
| 2.62963
| 32.166637
| 10.007003
| 2.536893
| -2.489822
| 2.403205
| -2.705643
| 7.998453
| -0.150406
| 2.650887
| 1.737985
| 849.057998
| 19.714814
| 14.455243
| 15.27174
| 12.845443
| 8.235022
| 9.283777
| 6.144268
| 7.24926
| 4.400645
| 5.702822
| 3.048312
| 4.366851
| -2.78
| 907,674.224365
| 18.994733
| 7.453069
| 3.428942
| 159.265571
| 21.263511
| 28.904106
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 24.284774
| 30.193027
| 5.752854
| 0
| 24.596666
| 29.54555
| 0
| 10.216698
| 5.733667
| 24.381292
| 5.752854
| 53.251104
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 11.761885
| 50.065197
| 14.383612
| 0
| 18.52903
| 47.687652
| 0
| 0
| 0
| 132.96
| 35.241219
| 24.596666
| 0
| 11.446551
| 16.88941
| 0
| 40.927263
| 19.075777
| 0
| 5.316789
| 5.733667
| 0
| 1.389545
| 37.7312
| 20.925929
| 6.934896
| -1.707546
| 4.058473
| 3.39479
| 1.772712
| 0
| 0.277778
| 27
| 5
| 8
| 0
| 2
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 6
| 4
| 9
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 5.243298
| 3
| 0.7067
| 99.5337
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CNc1ccc(/C=C\c2ccc(OCCOCCOCCF)nc2)cc1
| 11.802722
| 11.802722
| 0.116897
| -0.469662
| 0.585402
| 11
| 360.429
| 335.229
| 360.184921
| 140
| 0
| 0.212772
| -0.475208
| 0.475208
| 0.212772
| 0.884615
| 1.538462
| 2.192308
| 19.141271
| 10.139389
| 1.964988
| -2.064886
| 2.131821
| -2.114065
| 5.696796
| 0.032022
| 2.694862
| 1.67664
| 645.110799
| 18.451537
| 14.988716
| 14.988716
| 12.813193
| 8.577976
| 8.577976
| 5.397301
| 5.397301
| 3.497928
| 3.497928
| 2.110743
| 2.110743
| -2.44
| 864,770.429859
| 19.879102
| 12.001285
| 7.630404
| 153.359055
| 19.527377
| 13.281473
| 0
| 5.879988
| 0
| 0
| 0
| 9.374394
| 0
| 0
| 24.284774
| 29.326004
| 24.998269
| 26.427528
| 18.601004
| 17.839426
| 0
| 4.983979
| 0
| 0
| 52.073461
| 53.721949
| 0
| 5.879988
| 10.053652
| 10.077801
| 5.879988
| 0
| 51.740651
| 9.473726
| 0
| 11.126903
| 42.595046
| 0
| 12.15204
| 0
| 52.61
| 6.674591
| 4.390415
| 0
| 6.606882
| 32.307516
| 16.814289
| 0
| 6.196844
| 43.46518
| 22.433501
| 14.210589
| 27.59012
| 0
| 4.271278
| 3.093333
| 3.203572
| 0.553521
| 11.945003
| 5.806513
| 1.304721
| 1.898605
| 0.35
| 26
| 1
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 5
| 1
| 6
| 1
| 12
| 0
| 0
| 0
| 0
| 0
| 9.175952
| 2
| 3.6752
| 102.2617
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=C[C@@H](CC)CC(=O)N1CCC[C@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1
| 12.559671
| 12.559671
| 0.051113
| -0.14493
| 0.62901
| 18.321429
| 385.472
| 358.256
| 385.222623
| 150
| 0
| 0.252554
| -0.357699
| 0.357699
| 0.252554
| 1.428571
| 2.285714
| 3
| 16.15399
| 10.0184
| 2.232078
| -2.222726
| 2.174608
| -2.365954
| 5.948662
| -0.131389
| 3.347456
| 1.522376
| 799.073934
| 19.932511
| 16.148957
| 16.148957
| 13.600887
| 9.737348
| 9.737348
| 7.12767
| 7.12767
| 5.241989
| 5.241989
| 3.436986
| 3.436986
| -2.97
| 2,952,382.616538
| 19.782278
| 9.294675
| 4.845044
| 163.517618
| 15.200677
| 0
| 0
| 11.731584
| 5.90718
| 0
| 9.589074
| 0
| 5.213385
| 16.776299
| 12.999757
| 42.880945
| 31.749019
| 11.257379
| 9.589074
| 11.814359
| 0
| 35.824811
| 5.917906
| 45.069686
| 13.089513
| 30.481618
| 0
| 11.518332
| 5.316789
| 0
| 0
| 0
| 61.453735
| 4.794537
| 5.917906
| 49.385834
| 24.918166
| 0
| 11.518332
| 0
| 119.66
| 0
| 9.589074
| 0
| 23.774106
| 30.047362
| 32.228043
| 0
| 12.263211
| 10.97593
| 44.427574
| 0
| 0
| 0
| 29.974182
| 16.756036
| 1.150912
| 0.669829
| 1.752393
| 7.415978
| 7.28067
| 0
| 0.526316
| 28
| 3
| 9
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 2
| 0
| 5
| 3
| 9
| 3
| 7
| 0
| 1
| 1
| 0
| 0
| 6.56678
| 3
| 1.908
| 104.2446
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
1
|
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN
| 14.874521
| 14.874521
| 0.033885
| -1.336542
| 0.730424
| 20.892857
| 389.387
| 369.227
| 389.149932
| 148
| 0
| 0.340725
| -0.477497
| 0.477497
| 0.340725
| 1.5
| 2.25
| 2.857143
| 19.142231
| 10.092419
| 2.327853
| -2.190189
| 2.370352
| -2.256089
| 5.947775
| 0.069454
| 3.423591
| 1.858153
| 1,046.428201
| 19.999271
| 15.261063
| 15.261063
| 13.439091
| 8.978042
| 8.978042
| 7.05881
| 7.05881
| 5.167537
| 5.167537
| 3.595955
| 3.595955
| -3.01
| 3,517,664.443443
| 18.357814
| 6.860777
| 2.98863
| 158.745538
| 25.144793
| 18.320426
| 11.635084
| 5.42879
| 0
| 5.969305
| 4.794537
| 14.168931
| 0
| 0
| 5.155713
| 18.90801
| 31.246103
| 17.642666
| 19.129068
| 28.532255
| 0
| 9.551078
| 16.807286
| 18.883484
| 31.643976
| 33.867211
| 0
| 0
| 16.062368
| 10.208278
| 0
| 0
| 53.082663
| 4.837589
| 11.735127
| 29.241473
| 22.213461
| 0
| 11.033401
| 0
| 123.04
| 17.215317
| 19.086017
| 0
| 34.374463
| 25.345954
| 18.90801
| 13.306641
| 9.467009
| 0
| 10.139691
| 10.571256
| 16.544925
| 0
| 34.910271
| 13.246597
| 5.652349
| -2.02644
| 1.140566
| 3.021709
| 1.073057
| 1.436966
| 0.444444
| 28
| 3
| 9
| 1
| 1
| 2
| 0
| 0
| 2
| 2
| 1
| 0
| 8
| 2
| 10
| 3
| 5
| 1
| 1
| 2
| 0
| 0
| 4.498174
| 4
| 0.966
| 100.3927
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC1(C)CO[C@@H](CC(=O)O)CN1
| 10.321097
| 10.321097
| 0.018846
| -0.804161
| 0.627192
| 28.333333
| 173.212
| 158.092
| 173.105193
| 70
| 0
| 0.305533
| -0.481159
| 0.481159
| 0.305533
| 1.75
| 2.416667
| 2.833333
| 16.493736
| 10.039172
| 2.271329
| -2.348634
| 2.120531
| -2.531164
| 5.669094
| -0.141327
| 1.928825
| 2.311711
| 169.141786
| 9.190234
| 7.462381
| 7.462381
| 5.4948
| 4.079265
| 4.079265
| 3.79566
| 3.79566
| 1.890457
| 1.890457
| 1.152128
| 1.152128
| -0.61
| 370.33437
| 9.477796
| 3.41027
| 2.790694
| 71.907178
| 15.160179
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 13.847474
| 12.083682
| 19.13167
| 14.637928
| 5.969305
| 0
| 5.316789
| 0
| 31.911188
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 35.870363
| 9.5314
| 0
| 20.268296
| 0
| 0
| 0
| 0
| 58.56
| 5.969305
| 4.794537
| 0
| 18.063713
| 13.151638
| 0
| 0
| 0
| 13.847474
| 5.316789
| 9.84339
| 5.360694
| 0
| 10.321097
| 11.713513
| -0.018846
| -0.804161
| 0
| -0.084421
| 5.262124
| 0
| 0.875
| 12
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 2
| 4
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 2.693487
| 1
| 0.2281
| 44.0745
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
| 12.257617
| 12.257617
| 0.007593
| -0.588333
| 0.782958
| 13.473684
| 252.273
| 240.177
| 252.089878
| 94
| 0
| 0.323414
| -0.350884
| 0.350884
| 0.323414
| 1
| 1.631579
| 2.368421
| 16.16312
| 10.034029
| 2.269345
| -2.215978
| 2.348975
| -2.316942
| 6.11223
| 0.099426
| 2.527059
| 2.316402
| 679.350721
| 13.405413
| 10.166969
| 10.166969
| 9.181541
| 5.979551
| 5.979551
| 4.419462
| 4.419462
| 3.249274
| 3.249274
| 2.418278
| 2.418278
| -2.62
| 29,788.971142
| 11.469264
| 4.242357
| 1.775486
| 110.000261
| 5.733667
| 0
| 5.783245
| 0
| 0
| 6.031115
| 9.694447
| 4.794537
| 0
| 0
| 30.331835
| 23.762553
| 11.984273
| 11.374773
| 9.589074
| 23.189132
| 0
| 0
| 5.733667
| 6.420822
| 4.89991
| 59.65784
| 0
| 0
| 10.633577
| 16.16931
| 0
| 0
| 11.814359
| 6.420822
| 0
| 15.92144
| 48.530937
| 0
| 0
| 0
| 63.4
| 6.031115
| 9.589074
| 0
| 12.204067
| 16.938224
| 5.563451
| 4.89991
| 30.331835
| 18.199101
| 0
| 5.733667
| 0
| 0
| 25.432115
| 0
| 8.04138
| -0.007593
| 13.759328
| 0.274769
| 0
| 0
| 0.066667
| 19
| 2
| 4
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 2
| 1
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2.56088
| 3
| 2.6422
| 72.6409
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
0
|
C#CCN1C[C@H](O)[C@@H](N(C)C(=O)c2cc(Cl)ccc2Cl)C1
| 12.527712
| 12.527712
| 0.269345
| -0.634019
| 0.86042
| 22.047619
| 327.211
| 311.083
| 326.058883
| 112
| 0
| 0.255047
| -0.389586
| 0.389586
| 0.255047
| 1.52381
| 2.238095
| 2.904762
| 35.496788
| 10.115404
| 2.358101
| -2.267799
| 2.23868
| -2.440029
| 6.353194
| 0.058112
| 2.80944
| 2.161217
| 585.526616
| 15.56855
| 11.59124
| 13.103098
| 9.934759
| 6.498082
| 7.254011
| 5.073128
| 5.916764
| 3.62619
| 4.190875
| 2.487748
| 2.858234
| -1.25
| 53,345.637549
| 16.126252
| 6.674582
| 3.503382
| 133.791232
| 10.006437
| 0
| 0
| 0
| 5.90718
| 0
| 9.694447
| 0
| 0
| 6.42335
| 29.122314
| 18.199101
| 25.159818
| 29.276648
| 9.901065
| 29.10906
| 0
| 9.799819
| 0
| 12.145807
| 26.681941
| 33.807819
| 0
| 12.343784
| 0
| 0
| 0
| 23.20188
| 59.641275
| 0
| 12.343784
| 10.357989
| 18.199101
| 10.045267
| 0
| 0
| 43.78
| 6.103966
| 9.901065
| 0
| 11.949021
| 35.242987
| 0
| 10.966277
| 19.180406
| 4.89991
| 5.920434
| 29.62523
| 0
| 11.960227
| 15.955706
| 10.89187
| 0.328025
| 2.27063
| 4.421153
| 4.64273
| 1.439551
| 1.645663
| 0.4
| 21
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 3
| 1
| 6
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 5.125523
| 2
| 1.7437
| 83.6233
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 14.302445
| 14.302445
| 0.29296
| -0.29296
| 0.654885
| 13.086957
| 325.774
| 312.67
| 325.078203
| 114
| 0
| 0.132101
| -0.298371
| 0.298371
| 0.132101
| 1.130435
| 1.956522
| 2.782609
| 35.495692
| 9.997254
| 2.217744
| -2.13551
| 2.288803
| -2.093868
| 6.311333
| 0.624975
| 2.821627
| 2.027496
| 943.189799
| 15.974327
| 12.423479
| 13.179408
| 11.147867
| 7.278038
| 7.656002
| 5.438312
| 5.874748
| 3.993996
| 4.229093
| 2.953456
| 3.125559
| -2.46
| 280,153.657074
| 14.152613
| 5.31752
| 2.263054
| 137.637491
| 0
| 11.641625
| 0
| 0
| 0
| 0
| 9.559504
| 9.374394
| 0
| 0
| 23.733674
| 37.255573
| 16.149536
| 29.834599
| 4.390415
| 17.312625
| 0
| 9.551078
| 4.992405
| 13.468494
| 0
| 82.146503
| 0
| 5.687386
| 0
| 4.390415
| 0
| 11.60094
| 15.262763
| 6.544756
| 12.740958
| 22.645235
| 53.653818
| 5.022633
| 5.687386
| 0
| 30.18
| 0
| 4.390415
| 0
| 5.817221
| 22.842526
| 22.76917
| 6.066367
| 12.132734
| 41.953149
| 9.976383
| 11.60094
| 16.347094
| 6.18968
| 9.011775
| 0.591674
| 3.786895
| 0.576074
| 12.252464
| 1.807055
| 2.381734
| 0
| 0.111111
| 23
| 0
| 3
| 0
| 1
| 1
| 0
| 2
| 1
| 3
| 0
| 0
| 3
| 0
| 5
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 3.272035
| 4
| 4.32422
| 89.054
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
O=C1C(O)=C/C(=N/c2ccc3c4c(cccc24)CC3)c2ccccc21
| 12.151186
| 12.151186
| 0.260758
| -0.35189
| 0.704953
| 17.04
| 325.367
| 310.247
| 325.110279
| 120
| 0
| 0.227548
| -0.504052
| 0.504052
| 0.227548
| 0.84
| 1.6
| 2.44
| 16.272607
| 9.926789
| 2.236437
| -2.144813
| 2.365866
| -2.165469
| 6.256259
| 0.097631
| 3.064455
| 1.762766
| 1,111.82543
| 16.965891
| 13.490392
| 13.490392
| 12.220347
| 8.391452
| 8.391452
| 6.484839
| 6.484839
| 5.048507
| 5.048507
| 3.866449
| 3.866449
| -3.2
| 1,222,889.3293
| 14.169148
| 5.14787
| 2.05578
| 144.509628
| 5.106527
| 0
| 5.759165
| 5.783245
| 0
| 0
| 4.794537
| 4.992405
| 0
| 0
| 48.530937
| 35.421138
| 22.589147
| 11.399071
| 9.901065
| 27.954765
| 0
| 0
| 4.992405
| 12.841643
| 0
| 88.686295
| 0
| 0
| 0
| 5.687386
| 0
| 0
| 16.601457
| 12.841643
| 0
| 27.048343
| 71.424893
| 0
| 10.772448
| 0
| 49.66
| 0
| 9.901065
| 0
| 11.54241
| 11.275136
| 29.478705
| 22.589147
| 12.132734
| 18.199101
| 24.265468
| 4.992405
| 0
| 0
| 16.961649
| 12.445689
| 5.469592
| -0.612648
| 17.787949
| 3.614437
| 0
| 0
| 0.090909
| 25
| 1
| 3
| 2
| 0
| 2
| 0
| 3
| 0
| 3
| 0
| 0
| 3
| 1
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2.917637
| 5
| 4.6974
| 99.0373
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C1NC(=O)[C@](C2=C[C@@H](O)[C@H](O)C=C2)(c2ccccc2)N1
| 12.381267
| 12.381267
| 0.411898
| -1.392894
| 0.572368
| 31.619048
| 286.287
| 272.175
| 286.095357
| 108
| 0
| 0.322409
| -0.385974
| 0.385974
| 0.322409
| 1.047619
| 1.761905
| 2.333333
| 16.326565
| 9.793008
| 2.500651
| -2.306761
| 2.349653
| -2.462275
| 6.09462
| -0.122503
| 2.783816
| 2.152769
| 652.897281
| 15.035169
| 10.984426
| 10.984426
| 10.036548
| 6.496013
| 6.496013
| 4.986584
| 4.986584
| 3.681691
| 3.681691
| 2.620733
| 2.620733
| -2.44
| 77,523.710546
| 13.538819
| 4.834718
| 2.048218
| 120.33625
| 15.529843
| 12.207933
| 5.538925
| 0
| 5.90718
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 42.483876
| 17.212576
| 0
| 0
| 19.802129
| 11.938294
| 0
| 10.633577
| 0
| 17.746858
| 0
| 59.696452
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 34.359282
| 10.333462
| 0
| 5.563451
| 54.133
| 0
| 0
| 0
| 98.66
| 29.685152
| 19.802129
| 0
| 0
| 11.136556
| 0
| 18.22806
| 30.331835
| 0
| 10.633577
| 0
| 0
| 0
| 24.005936
| 24.189669
| -0.404292
| -0.515565
| 8.15615
| 2.151435
| 0
| 0
| 0.2
| 21
| 4
| 6
| 1
| 1
| 2
| 3
| 1
| 0
| 1
| 3
| 0
| 4
| 4
| 6
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 3.11697
| 3
| -0.0607
| 74.031
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
1
|
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@@H]3[C@H]21
| 10.787526
| 10.787526
| 0.011998
| -0.2089
| 0.627365
| 35.416667
| 330.468
| 300.228
| 330.219495
| 132
| 0
| 0.127192
| -0.507508
| 0.507508
| 0.127192
| 1.208333
| 2
| 2.75
| 16.615417
| 9.638998
| 2.650217
| -2.468492
| 2.630109
| -2.48538
| 5.532211
| -0.005954
| 3.180894
| 1.710528
| 650.729097
| 17.11252
| 15.393102
| 15.393102
| 11.35512
| 9.581536
| 9.581536
| 8.711444
| 8.711444
| 6.500539
| 6.500539
| 5.044982
| 5.044982
| -1.22
| 402,297.183947
| 16.259367
| 5.387808
| 2.435247
| 144.909366
| 14.580253
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.76538
| 64.150684
| 17.399264
| 11.705017
| 14.580253
| 0
| 0
| 0
| 5.917906
| 89.443853
| 0
| 23.259637
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 22.412595
| 11.157685
| 5.917906
| 76.843866
| 12.132734
| 0
| 0
| 0
| 41.99
| 0
| 5.106527
| 0
| 23.223974
| 11.667418
| 36.99625
| 18.405095
| 0
| 6.066367
| 33.761316
| 9.473726
| 12.483768
| 0
| 0
| 10.787526
| 1.980161
| 1.950329
| 4.123579
| 7.024929
| 8.816375
| 0
| 0.714286
| 24
| 1
| 3
| 1
| 2
| 3
| 0
| 1
| 0
| 1
| 4
| 0
| 3
| 1
| 3
| 2
| 4
| 1
| 1
| 2
| 0
| 0
| 3.650098
| 4
| 4.947
| 94.7858
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
1
|
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
| 13.085561
| 13.085561
| 0.092892
| -3.94598
| 0.207152
| 12.647059
| 501.477
| 469.221
| 501.19885
| 190
| 0
| 0.361392
| -0.437558
| 0.437558
| 0.361392
| 0.970588
| 1.529412
| 2.058824
| 31.191396
| 9.975016
| 2.300379
| -2.215853
| 2.478636
| -2.247665
| 7.5314
| -0.161831
| 3.140115
| 1.937477
| 1,007.738839
| 25.570703
| 20.269639
| 21.164066
| 15.727799
| 10.444623
| 12.172524
| 9.374831
| 11.371238
| 4.25905
| 5.755456
| 2.266808
| 3.269734
| -2.6
| 14,845,614.991415
| 27.643103
| 11.217021
| 8.012835
| 197.358877
| 24.511356
| 18.191991
| 11.46504
| 13.585885
| 0
| 19.534373
| 23.201617
| 14.951936
| 0
| 0
| 0
| 41.542423
| 6.544756
| 23.764183
| 37.412206
| 36.516114
| 0
| 19.519035
| 10.829981
| 48.08718
| 32.274404
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 7.595762
| 57.998383
| 43.956962
| 10.829981
| 41.542423
| 12.65464
| 0
| 11.163878
| 0
| 166.98
| 50.298209
| 14.154123
| 0
| 12.424745
| 17.708634
| 0
| 12.65464
| 46.109523
| 0
| 14.951936
| 28.991751
| 40.654153
| 0
| 36.021818
| 0
| 5.212489
| -0.842285
| 0
| 2.379749
| 9.158944
| -3.94598
| 0.65
| 34
| 2
| 13
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 13
| 1
| 14
| 2
| 11
| 0
| 0
| 0
| 0
| 0
| 9.119802
| 2
| 2.7025
| 121.1589
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
| 10.105269
| 10.105269
| 0.005276
| -0.330739
| 0.20323
| 26.571429
| 568.886
| 512.438
| 568.428031
| 228
| 0
| 0.07286
| -0.392764
| 0.392764
| 0.07286
| 0.714286
| 1.214286
| 1.738095
| 16.267807
| 9.67492
| 2.341303
| -2.383473
| 2.421303
| -2.320635
| 5.37915
| 0.116158
| 2.839231
| 1.895098
| 1,274.371446
| 31.501425
| 27.908052
| 27.908052
| 19.601899
| 15.432571
| 15.432571
| 13.726686
| 13.726686
| 8.32993
| 8.32993
| 6.143769
| 6.143769
| -2.94
| 462,381,263.594704
| 35.257208
| 16.055213
| 11.743106
| 256.963165
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152.273878
| 77.207974
| 5.917906
| 12.207933
| 10.213055
| 0
| 0
| 0
| 16.747887
| 100.70777
| 0
| 130.152033
| 0
| 0
| 0
| 0
| 0
| 0
| 22.420988
| 0
| 16.747887
| 88.499837
| 130.152033
| 0
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 23.037914
| 5.917906
| 19.262465
| 39.011732
| 0
| 6.07602
| 154.301653
| 0
| 0
| 0
| 0
| 20.168477
| 8.731793
| 0.348065
| 0
| 33.797291
| 21.621041
| 0
| 0.45
| 42
| 2
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 2
| 2
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 13.477667
| 2
| 10.4033
| 184.1016
| 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
| 20
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[N+]1([O-])CCN2c3ncccc3Cc3ccccc3[C@@H]2C1
| 12.502119
| 12.502119
| 0.132963
| -0.16898
| 0.54995
| 27.333333
| 281.359
| 262.207
| 281.152812
| 108
| 0
| 0.132472
| -0.632871
| 0.632871
| 0.132472
| 1.190476
| 2
| 2.904762
| 16.542605
| 9.959052
| 2.365498
| -2.493716
| 2.383356
| -2.55048
| 5.554699
| -0.864358
| 2.603835
| 1.897429
| 683.240368
| 14.449383
| 12.197118
| 12.197118
| 10.13976
| 7.478805
| 7.478805
| 6.273931
| 6.273931
| 4.683836
| 4.683836
| 3.60284
| 3.60284
| -1.91
| 98,050.025409
| 12.802407
| 4.546411
| 2.111997
| 124.364047
| 14.753502
| 18.40446
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 30.331835
| 22.756722
| 12.617665
| 20.137185
| 4.646339
| 5.817863
| 0
| 4.983979
| 0
| 12.462662
| 31.581851
| 64.492653
| 0
| 0
| 4.89991
| 5.817863
| 0
| 0
| 36.312259
| 6.420822
| 5.207253
| 22.732195
| 42.595046
| 0
| 0
| 0
| 39.19
| 0
| 5.207253
| 0
| 10.68818
| 13.089513
| 18.783441
| 16.690354
| 7.047672
| 12.263211
| 40.215724
| 0
| -0.16898
| 0
| 6.943759
| 12.502119
| 3.866669
| 1.054074
| 12.792881
| 2.750649
| 1.976908
| 1.781923
| 0.352941
| 21
| 0
| 4
| 0
| 2
| 2
| 0
| 1
| 1
| 2
| 2
| 0
| 3
| 0
| 4
| 3
| 0
| 0
| 1
| 1
| 0
| 1
| 2.771667
| 4
| 2.4915
| 82.8574
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCCC[C@H](C)NC(=O)C(=O)N[C@H]1CCc2cc(OC)ccc2C1
| 12.129813
| 12.129813
| 0.004429
| -0.549416
| 0.453694
| 17.12
| 344.455
| 316.231
| 344.209993
| 136
| 0
| 0.309048
| -0.496758
| 0.496758
| 0.309048
| 1.36
| 2.16
| 2.88
| 16.465325
| 9.878558
| 2.235942
| -2.255595
| 2.250581
| -2.47947
| 6.347537
| -0.139633
| 2.608972
| 1.819256
| 627.367323
| 18.23384
| 15.138594
| 15.138594
| 12.028407
| 8.911703
| 8.911703
| 6.641913
| 6.641913
| 4.60621
| 4.60621
| 3.162403
| 3.162403
| -2.3
| 365,316.151189
| 19.030431
| 9.252986
| 5.623028
| 149.381472
| 15.37044
| 5.749512
| 0
| 0
| 0
| 11.814359
| 9.589074
| 0
| 0
| 6.578936
| 12.142387
| 68.708304
| 12.083682
| 7.109798
| 14.325937
| 11.814359
| 0
| 10.633577
| 0
| 57.532349
| 7.109798
| 41.98096
| 0
| 5.749512
| 15.37044
| 0
| 5.749512
| 0
| 31.007839
| 22.430718
| 0
| 43.733927
| 30.854057
| 0
| 0
| 0
| 67.43
| 11.814359
| 9.589074
| 0
| 12.083682
| 0
| 44.274442
| 11.126903
| 7.109798
| 31.198859
| 17.212513
| 4.736863
| 5.247032
| 0
| 24.158893
| 5.622905
| 2.458975
| -0.240538
| 5.993406
| 7.007845
| 5.594156
| 1.657327
| 0.5
| 25
| 2
| 5
| 1
| 0
| 1
| 2
| 1
| 0
| 1
| 2
| 0
| 3
| 2
| 5
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 7.043533
| 2
| 2.5297
| 98.6024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C=CCSCCNC(=O)[C@@H](CCCC)NC(N)=O
| 11.806469
| 11.806469
| 0.165321
| -0.659921
| 0.413539
| 11.611111
| 273.402
| 250.218
| 273.151098
| 104
| 0
| 0.312326
| -0.353487
| 0.353487
| 0.312326
| 1.5
| 2.222222
| 2.777778
| 32.166491
| 10.103796
| 2.177446
| -2.163265
| 2.014426
| -2.484757
| 7.989521
| -0.122484
| 2.331148
| 3.952266
| 272.048138
| 13.803119
| 10.906543
| 11.72304
| 8.612591
| 6.137029
| 7.29173
| 3.85802
| 5.00785
| 2.260665
| 3.224869
| 1.385046
| 1.964779
| -1.17
| 7,005.099464
| 16.83
| 10.95117
| 8.922423
| 112.949781
| 16.367245
| 6.041841
| 0
| 5.90718
| 0
| 6.031115
| 4.794537
| 4.794537
| 11.761885
| 6.578936
| 25.841401
| 6.420822
| 18.050464
| 0
| 9.589074
| 23.700179
| 0
| 10.633577
| 5.733667
| 32.228043
| 18.050464
| 12.654956
| 0
| 0
| 16.367245
| 4.794537
| 0
| 11.761885
| 36.030599
| 4.794537
| 0
| 26.186202
| 12.654956
| 0
| 0
| 0
| 84.22
| 12.072955
| 9.589074
| 0
| 5.90718
| 12.965578
| 24.34735
| 0
| 11.761885
| 12.999757
| 17.212513
| 5.733667
| 0
| 1.693896
| 22.614852
| 5.261931
| 5.05202
| 1.532594
| -1.181352
| 4.290921
| 6.235138
| 0
| 0.666667
| 18
| 4
| 5
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 3
| 3
| 6
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 10.239344
| 0
| 1.2489
| 76.5638
| 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
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
|
1
|
Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
| 12.472527
| 12.472527
| 0.167335
| 0.167335
| 0.91569
| 20.9
| 272.392
| 248.2
| 272.188863
| 108
| 0
| 0.225753
| -0.325542
| 0.325542
| 0.225753
| 1.2
| 1.8
| 2.4
| 16.149235
| 9.895935
| 2.44818
| -2.311292
| 2.410445
| -2.409214
| 5.926886
| -0.117892
| 2.926816
| 1.712576
| 493.471331
| 14.164926
| 12.53726
| 12.53726
| 9.605791
| 7.718417
| 7.718417
| 6.410258
| 6.410258
| 5.046308
| 5.046308
| 4.008008
| 4.008008
| -1.35
| 52,076.828588
| 13.624737
| 5.208495
| 2.350785
| 120.905322
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 18.199101
| 63.747177
| 17.647133
| 0
| 4.794537
| 11.594566
| 0
| 4.89991
| 0
| 51.490508
| 18.406301
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 29.435528
| 4.794537
| 13.847474
| 43.231011
| 18.199101
| 0
| 0
| 0
| 32.34
| 0
| 4.794537
| 0
| 11.446105
| 6.420822
| 16.814289
| 38.772799
| 0
| 6.066367
| 36.196907
| 0
| 0
| 0
| 15.011503
| 3.147199
| 3.452097
| 0.177037
| 6.144213
| 5.522289
| 6.462328
| 0
| 0.588235
| 20
| 1
| 3
| 0
| 2
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 2
| 1
| 3
| 2
| 3
| 0
| 2
| 2
| 0
| 0
| 3.548219
| 3
| 3.26044
| 81.9347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2
| 6.49125
| 6.49125
| 0.225116
| 0.225116
| 0.607647
| 64.384615
| 179.307
| 158.139
| 179.1674
| 74
| 0
| 0.016695
| -0.325011
| 0.325011
| 0.016695
| 0.923077
| 1.461538
| 1.846154
| 14.821637
| 9.428289
| 2.580414
| -2.63925
| 2.64931
| -2.619008
| 5.124047
| -0.104475
| 1.712137
| 2.031497
| 207.056104
| 9.319991
| 8.897341
| 8.897341
| 5.906725
| 5.695401
| 5.695401
| 6.992421
| 6.992421
| 4.669381
| 4.669381
| 5.536017
| 5.536017
| -0.04
| 684.854858
| 8.283315
| 1.976571
| 1.092133
| 81.076012
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 55.272817
| 5.538925
| 0
| 0
| 0
| 0
| 0
| 22.481554
| 57.911329
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.538925
| 0
| 16.747887
| 52.372404
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 5.538925
| 10.829981
| 5.917906
| 38.52493
| 0
| 0
| 13.847474
| 5.733667
| 0
| 0
| 0
| 0
| 7.916597
| 0.954861
| 0
| 8.272708
| 4.939167
| 0
| 1
| 13
| 2
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 4
| 1
| 1
| 1
| 0
| 0
| 4
| 0
| 4
| 0
| 0
| 1.259428
| 4
| 2.6941
| 54.3244
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 12.241131
| 12.241131
| 0.099002
| -3.876635
| 0.847127
| 26.052632
| 324.449
| 308.321
| 324.02722
| 108
| 0
| 0.247083
| -0.310095
| 0.310095
| 0.247083
| 1.526316
| 2.157895
| 2.684211
| 32.25926
| 10.051264
| 2.3855
| -2.270513
| 2.418555
| -2.328391
| 7.952212
| 0.477348
| 2.715069
| 2.644543
| 690.357013
| 14.422285
| 10.581353
| 13.030842
| 8.674887
| 5.813775
| 9.722911
| 4.554836
| 9.956721
| 3.164465
| 8.481549
| 2.179037
| 6.598519
| -0.48
| 14,628.79027
| 14.919338
| 4.812622
| 2.570269
| 116.531515
| 5.316789
| 8.418358
| 9.837253
| 10.023291
| 0
| 0
| 0
| 21.974568
| 0
| 11.336786
| 6.923737
| 25.955682
| 11.605292
| 5.249938
| 16.835594
| 31.19733
| 0
| 5.316789
| 5.138974
| 39.978433
| 6.544756
| 11.629819
| 0
| 0
| 10.455762
| 0
| 0
| 11.336786
| 28.630288
| 19.860544
| 0
| 31.873588
| 14.484725
| 0
| 0
| 0
| 106.33
| 25.110482
| 16.835594
| 0
| 14.460199
| 18.52903
| 11.336786
| 6.066367
| 6.923737
| 6.923737
| 5.316789
| 5.138974
| 47.270896
| 0.741645
| 0
| 7.727591
| 0.522199
| 0
| 1.233148
| 0.43449
| 4.232919
| -7.329554
| 0.6
| 19
| 3
| 6
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 2
| 0
| 6
| 2
| 9
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 3.779007
| 2
| 0.612
| 73.3747
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
0
|
C[C@H](CCC1CCCC1)N[C@@H]1CCCN(O)C1=O
| 11.734691
| 11.734691
| 0.158364
| -0.1784
| 0.740282
| 27.777778
| 254.374
| 228.166
| 254.199428
| 104
| 0
| 0.262534
| -0.303274
| 0.303274
| 0.262534
| 1.333333
| 2.055556
| 2.777778
| 16.510795
| 9.976733
| 2.282907
| -2.299892
| 2.285557
| -2.512428
| 5.809856
| -0.172638
| 2.855017
| 1.688733
| 276.967557
| 12.957819
| 11.398687
| 11.398687
| 8.664704
| 7.428576
| 7.428576
| 5.951741
| 5.951741
| 4.383584
| 4.383584
| 3.224872
| 3.224872
| -0.61
| 17,332.808624
| 13.813191
| 6.525782
| 3.689445
| 109.691326
| 5.316789
| 0
| 0
| 0
| 5.90718
| 0
| 10.00179
| 5.063218
| 0
| 0
| 25.683286
| 38.52493
| 12.586597
| 6.041841
| 10.00179
| 5.90718
| 0
| 10.380006
| 5.917906
| 70.373992
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.806089
| 4.794537
| 5.917906
| 58.29031
| 0
| 0
| 0
| 0
| 52.57
| 0
| 10.00179
| 0
| 11.949021
| 12.586597
| 30.243589
| 32.104108
| 0
| 0
| 12.240526
| 0
| 0
| 0
| 11.734691
| 13.644975
| 0
| 0.749643
| 0.188313
| 9.718073
| 2.630972
| 0
| 0.928571
| 18
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 2
| 4
| 1
| 5
| 1
| 1
| 2
| 0
| 0
| 5.007882
| 2
| 2.3151
| 70.3112
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)OCCCS(=O)(=O)N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1
| 12.13571
| 12.13571
| 0.084407
| -3.475543
| 0.555213
| 12.185185
| 386.473
| 364.297
| 386.130028
| 142
| 0
| 0.302123
| -0.465841
| 0.465841
| 0.302123
| 1.185185
| 1.888889
| 2.518519
| 32.233228
| 10.002907
| 2.156289
| -2.150602
| 2.228463
| -2.292596
| 7.889871
| -0.14043
| 2.647216
| 1.991559
| 931.199227
| 19.863597
| 15.305928
| 16.122424
| 12.803662
| 8.544098
| 10.196363
| 6.166624
| 8.04007
| 3.954752
| 5.493554
| 2.593697
| 3.884197
| -2.69
| 781,066.513137
| 20.619836
| 9.305634
| 6.514537
| 159.386319
| 4.736863
| 0
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 13.139892
| 5.261892
| 0
| 36.398202
| 42.167647
| 12.965578
| 23.992408
| 17.949197
| 15.992596
| 5.261892
| 4.722095
| 0
| 26.310137
| 12.359736
| 59.65784
| 0
| 17.196124
| 4.722095
| 0
| 0
| 0
| 26.746838
| 19.554691
| 11.331113
| 37.43704
| 48.530937
| 0
| 11.126903
| 0
| 96.26
| 15.992596
| 13.212334
| 0
| 24.822398
| 5.563451
| 16.690354
| 6.923737
| 12.990104
| 42.464569
| 10.791316
| 9.998755
| 31.645549
| 0
| 10.693685
| 8.998782
| 3.302592
| -0.529594
| 16.558111
| 0.245838
| 3.143913
| -3.475543
| 0.3
| 27
| 1
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 5
| 1
| 7
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 7.106691
| 2
| 3.15888
| 103.1805
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
N#Cc1cc(C(=O)N2CC[C@@H](CCNC(=O)C[C@@H]3CCOC3)C2)c[nH]1
| 12.412044
| 12.412044
| 0.036557
| -0.036557
| 0.812036
| 22.76
| 344.415
| 320.223
| 344.184841
| 134
| 0
| 0.254942
| -0.381135
| 0.381135
| 0.254942
| 1.4
| 2.28
| 3
| 16.479338
| 10.034681
| 2.271307
| -2.157756
| 2.214271
| -2.299928
| 5.941647
| -0.121588
| 3.353955
| 1.367942
| 657.523609
| 17.648054
| 14.292534
| 14.292534
| 12.152198
| 8.876565
| 8.876565
| 6.892069
| 6.892069
| 4.996294
| 4.996294
| 3.512068
| 3.512068
| -2.33
| 795,615.248768
| 17.491661
| 8.166832
| 4.604923
| 146.876956
| 19.93754
| 11.763149
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 5.261892
| 0
| 0
| 37.164644
| 45.465698
| 5.563451
| 14.325937
| 11.814359
| 5.261892
| 15.200677
| 11.835812
| 25.683286
| 32.848033
| 23.52059
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 54.546281
| 9.5314
| 23.166925
| 41.735203
| 12.263211
| 0
| 0
| 0
| 98.22
| 0
| 9.589074
| 0
| 11.814359
| 49.210408
| 32.414103
| 0
| 12.263211
| 10.969131
| 10.300767
| 9.998755
| 5.285617
| 0
| 28.920524
| 11.80821
| 0.929405
| 0.829623
| 3.577311
| 4.936336
| 3.546309
| 0
| 0.611111
| 25
| 2
| 7
| 0
| 2
| 2
| 2
| 0
| 1
| 1
| 2
| 0
| 4
| 2
| 7
| 3
| 6
| 0
| 2
| 2
| 0
| 0
| 5.714058
| 3
| 1.28138
| 90.6879
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 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
| 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
|
CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1
| 11.822073
| 11.822073
| 0.084862
| -0.670239
| 0.571014
| 12.083333
| 336.432
| 308.208
| 336.204907
| 134
| 0
| 0.223858
| -0.49008
| 0.49008
| 0.223858
| 1.291667
| 2
| 2.583333
| 16.489957
| 10.098766
| 2.130401
| -2.165348
| 2.23621
| -2.348071
| 5.989692
| -0.115756
| 2.511421
| 2.730091
| 557.949784
| 18.11252
| 14.887137
| 14.887137
| 11.328606
| 8.321366
| 8.321366
| 6.093078
| 6.093078
| 3.312624
| 3.312624
| 2.07592
| 2.07592
| -1.92
| 131,163.983969
| 20.12529
| 10.050999
| 7.103162
| 143.141256
| 20.476968
| 18.46036
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 20.771212
| 31.54366
| 24.694805
| 5.563451
| 19.432465
| 17.377811
| 0
| 5.316789
| 0
| 52.682399
| 18.468427
| 23.762553
| 0
| 5.749512
| 15.37044
| 5.687386
| 5.749512
| 0
| 42.094398
| 4.794537
| 0
| 50.894581
| 18.199101
| 0
| 0
| 0
| 87.66
| 6.103966
| 14.695602
| 0
| 24.339147
| 29.965928
| 6.420822
| 6.923737
| 18.199101
| 20.771212
| 10.633577
| 4.736863
| 5.576467
| 0
| 23.475225
| 15.766019
| 0.945685
| 0.154468
| 5.205846
| 0.521819
| 7.854471
| 0
| 0.555556
| 24
| 3
| 6
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 5
| 3
| 6
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 8.428303
| 1
| 2.3655
| 94.6247
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
|
0
|
Cc1nnsc1Cn1c(-c2ccc(C#N)cc2)nnc1N(C)C1CCC(C)CC1
| 9.092746
| 9.092746
| 0.4756
| 0.4756
| 0.634621
| 19.103448
| 407.547
| 382.347
| 407.189215
| 150
| 0
| 0.227356
| -0.340971
| 0.340971
| 0.227356
| 1.137931
| 1.862069
| 2.482759
| 32.137131
| 9.867065
| 2.26461
| -2.337783
| 2.311067
| -2.362731
| 7.051503
| 0.337643
| 3.346197
| 1.712559
| 1,006.576782
| 20.380104
| 17.038379
| 17.854876
| 14.062882
| 10.00885
| 10.782247
| 7.90503
| 8.743702
| 5.899128
| 6.707324
| 3.941437
| 4.563068
| -2.79
| 6,416,988.38136
| 19.523137
| 8.293383
| 4.008002
| 174.722621
| 4.89991
| 0
| 5.824404
| 5.948339
| 0
| 0
| 4.5671
| 0
| 5.261892
| 15.296045
| 11.41198
| 74.322885
| 18.652964
| 28.748504
| 0
| 17.480826
| 5.261892
| 24.351388
| 5.917906
| 52.117358
| 11.947582
| 40.399995
| 0
| 17.457077
| 4.89991
| 5.948339
| 0
| 11.532487
| 37.440901
| 6.544756
| 24.172756
| 48.74155
| 24.265468
| 0
| 11.387856
| 0
| 83.52
| 0
| 0
| 0
| 0
| 18.150049
| 33.825177
| 37.215773
| 0
| 31.189205
| 49.291929
| 5.261892
| 6.242276
| 1.414962
| 3.390869
| 22.364715
| 2.522315
| 2.474701
| 10.149049
| 4.863815
| 4.950807
| 2.126493
| 0.47619
| 29
| 0
| 7
| 1
| 0
| 1
| 0
| 1
| 2
| 3
| 0
| 0
| 8
| 0
| 8
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 5.583202
| 4
| 4.0399
| 113.744
| 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
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
| 13.060815
| 13.060815
| 0.075619
| -0.433256
| 0.778689
| 51.259259
| 370.533
| 336.261
| 370.250795
| 148
| 0
| 0.177838
| -0.392762
| 0.392762
| 0.177838
| 1.296296
| 2
| 2.666667
| 16.267731
| 9.444012
| 2.679636
| -2.598976
| 2.706257
| -2.582748
| 6.007963
| -0.155417
| 2.821621
| 1.776978
| 748.725245
| 19.775656
| 17.418046
| 17.418046
| 12.591225
| 10.748617
| 10.748617
| 10.327545
| 10.327545
| 9.56571
| 9.56571
| 7.844586
| 7.844586
| -1.22
| 1,038,833.502638
| 19.111903
| 5.888998
| 2.239234
| 162.847667
| 5.106527
| 5.783245
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 46.267811
| 61.004035
| 23.168709
| 6.103966
| 14.695602
| 11.56649
| 0
| 0
| 39.916596
| 72.826761
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 22.776984
| 9.589074
| 39.916596
| 66.722794
| 23.801165
| 0
| 0
| 0
| 54.37
| 6.103966
| 14.695602
| 0
| 27.946122
| 36.378606
| 19.262465
| 5.573105
| 12.15204
| 6.923737
| 33.770969
| 0
| 0
| 0
| 24.969121
| 11.402307
| 0.464007
| 1.79805
| 0
| 9.406086
| 10.877095
| 0
| 0.75
| 27
| 1
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 8
| 0
| 3
| 1
| 3
| 0
| 2
| 3
| 0
| 3
| 0
| 0
| 4.168517
| 4
| 4.4965
| 105.9578
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
| 9.665957
| 9.665957
| 0.199741
| -1.152753
| 0.464574
| 38.2
| 219.281
| 198.113
| 219.147058
| 90
| 0
| 0.108568
| -0.394641
| 0.394641
| 0.108568
| 1.2
| 1.866667
| 2.4
| 16.365516
| 9.938321
| 2.399246
| -2.426283
| 2.186622
| -2.620581
| 4.933971
| -0.144578
| 2.229551
| 2.600456
| 190.261202
| 11.422285
| 9.081003
| 9.081003
| 7.112591
| 5.505082
| 5.505082
| 4.146944
| 4.146944
| 3.014885
| 3.014885
| 1.996653
| 1.996653
| -0.2
| 2,095.777875
| 12.867568
| 5.767248
| 2.886714
| 89.954668
| 20.42611
| 12.207933
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 13.344559
| 12.965578
| 6.544756
| 18.752689
| 20.42611
| 0
| 0
| 4.89991
| 0
| 44.11912
| 19.696395
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.376154
| 0
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 84.16
| 24.35374
| 15.319582
| 0
| 6.606882
| 6.544756
| 19.3864
| 0
| 0
| 4.89991
| 6.923737
| 5.106527
| 0
| 0
| 1.838843
| 37.757783
| 0
| 0
| -0.463009
| -1.189454
| 2.889171
| 0
| 1
| 15
| 4
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 4
| 5
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 4.947364
| 1
| -1.4543
| 55.3752
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
0
|
Cc1cc(O)nc(C)c1C(=O)N1CC[C@H](N=c2cc[nH]cc2C#N)C1
| 12.826296
| 12.826296
| 0.037837
| -0.095276
| 0.864192
| 17.56
| 337.383
| 318.231
| 337.153875
| 128
| 0
| 0.255543
| -0.493254
| 0.493254
| 0.255543
| 1.52
| 2.32
| 3.04
| 16.264899
| 10.070872
| 2.283718
| -2.180274
| 2.216167
| -2.306941
| 5.965331
| 0.078858
| 3.026352
| 1.820045
| 902.54416
| 17.974327
| 14.152388
| 14.152388
| 11.990402
| 8.0683
| 8.0683
| 6.135585
| 6.135585
| 4.331619
| 4.331619
| 3.1454
| 3.1454
| -3.14
| 546,922.416581
| 16.708516
| 6.770458
| 3.379038
| 144.844991
| 14.990416
| 6.069221
| 0
| 5.879988
| 5.90718
| 0
| 9.786942
| 4.983979
| 5.261892
| 0
| 0
| 31.898115
| 31.549567
| 28.219902
| 9.901065
| 5.90718
| 5.261892
| 14.867867
| 4.992405
| 26.310137
| 13.089513
| 52.267934
| 0
| 11.94921
| 5.35723
| 0
| 5.879988
| 0
| 45.012928
| 0
| 25.178587
| 33.599641
| 29.518826
| 0
| 0
| 0
| 105.37
| 0
| 9.901065
| 0
| 17.829009
| 40.831026
| 6.420822
| 6.066367
| 37.207438
| 0
| 21.029583
| 5.261892
| 0
| 0
| 26.05145
| 19.322051
| 2.251092
| -0.173273
| 5.337187
| 4.093992
| 4.617501
| 0
| 0.333333
| 25
| 2
| 7
| 0
| 1
| 1
| 1
| 0
| 2
| 2
| 1
| 0
| 5
| 2
| 7
| 3
| 2
| 0
| 1
| 1
| 0
| 0
| 4.524972
| 3
| 1.41922
| 90.755
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CC(C)[C@@H](SCc1ccccc1)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1
| 12.403701
| 12.403701
| 0.092696
| -0.872024
| 0.671061
| 17.038462
| 374.506
| 348.298
| 374.166414
| 140
| 0
| 0.319336
| -0.454747
| 0.454747
| 0.319336
| 1.346154
| 2
| 2.538462
| 32.166621
| 9.978705
| 2.427136
| -2.232255
| 2.386293
| -2.480625
| 7.99385
| -0.148598
| 3.459951
| 1.828558
| 667.383909
| 19.15649
| 15.527436
| 16.343933
| 12.353191
| 8.898703
| 9.947458
| 7.205535
| 8.335411
| 4.480902
| 6.076799
| 2.719398
| 3.87288
| -2
| 881,872.430187
| 20.3136
| 9.087347
| 5.771565
| 159.036903
| 10.053652
| 10.788863
| 6.606882
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 5.261892
| 11.761885
| 44.17931
| 37.164644
| 5.752854
| 6.069221
| 14.325937
| 23.63837
| 5.261892
| 5.316789
| 11.835812
| 50.154572
| 6.606882
| 35.895287
| 0
| 6.069221
| 5.316789
| 0
| 0
| 11.761885
| 29.27223
| 20.078791
| 23.166925
| 39.176306
| 30.331835
| 0
| 0
| 0
| 79.19
| 11.446105
| 14.850966
| 0
| 29.661937
| 5.752854
| 18.405095
| 11.761885
| 6.923737
| 44.17931
| 11.38601
| 4.736863
| 5.225008
| 1.516461
| 24.483498
| 11.648635
| 0.269562
| 0.178
| 12.087583
| 1.880312
| 5.294275
| 0
| 0.55
| 26
| 1
| 5
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 5
| 1
| 6
| 0
| 9
| 1
| 0
| 1
| 0
| 0
| 7.099874
| 2
| 3.29608
| 102.2067
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#CCN1CCC2(CC1)C[C@@H]2NC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1
| 12.579673
| 12.579673
| 0.058361
| -0.211535
| 0.791797
| 29.583333
| 331.46
| 302.228
| 331.225977
| 132
| 0
| 0.22516
| -0.352477
| 0.352477
| 0.22516
| 1.375
| 2.041667
| 2.583333
| 16.159464
| 9.921847
| 2.556665
| -2.320624
| 2.53523
| -2.436188
| 5.894918
| -0.13159
| 2.971393
| 1.495671
| 564.141425
| 17.535169
| 15.099829
| 15.099829
| 11.248967
| 9.017585
| 9.017585
| 8.684155
| 8.684155
| 5.978528
| 5.978528
| 4.21076
| 4.21076
| -1.54
| 245,960.005882
| 17.288459
| 6.073268
| 3.29932
| 144.682515
| 10.216698
| 0
| 0
| 11.814359
| 0
| 0
| 14.488984
| 0
| 0
| 6.42335
| 5.920434
| 58.53818
| 24.546344
| 12.462662
| 9.589074
| 11.814359
| 0
| 15.116608
| 11.332897
| 58.035264
| 26.179026
| 0
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 59.373971
| 9.589074
| 23.676681
| 46.454498
| 0
| 0
| 0
| 0
| 52.65
| 0
| 9.589074
| 0
| 34.728022
| 12.965578
| 38.896734
| 0
| 0
| 25.671121
| 16.137133
| 6.42335
| 0
| 0
| 28.870401
| 3.219076
| 0.073273
| 2.659074
| 0.28868
| 9.016996
| 9.372499
| 0
| 0.789474
| 24
| 1
| 5
| 1
| 2
| 3
| 2
| 0
| 0
| 0
| 2
| 0
| 3
| 1
| 5
| 2
| 3
| 1
| 2
| 3
| 1
| 0
| 4.374893
| 3
| 1.2373
| 93.0607
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COCCN(C(=O)c1cn(Cc2ccccn2)nn1)c1ccc(C#N)cc1
| 12.94531
| 12.94531
| 0.228143
| -0.287937
| 0.636589
| 10.37037
| 362.393
| 344.249
| 362.149124
| 136
| 0
| 0.280027
| -0.382834
| 0.382834
| 0.280027
| 1.259259
| 2.074074
| 2.740741
| 16.462467
| 10.171533
| 2.205827
| -2.210094
| 2.172411
| -2.338035
| 6.041095
| 0.097079
| 3.175811
| 1.798466
| 930.838659
| 19.062267
| 14.817251
| 14.817251
| 13.20704
| 8.320206
| 8.320206
| 5.730704
| 5.730704
| 3.880158
| 3.880158
| 2.515967
| 2.515967
| -3.57
| 2,056,757.000449
| 18.227962
| 8.689596
| 4.536078
| 156.177708
| 9.636773
| 0
| 5.693928
| 0
| 5.90718
| 0
| 9.778516
| 4.681803
| 5.261892
| 5.098682
| 11.279752
| 36.398202
| 25.538784
| 36.675083
| 9.5314
| 11.594566
| 5.261892
| 19.977848
| 0
| 6.544756
| 25.161346
| 71.809564
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 0
| 46.146464
| 11.281619
| 11.331113
| 21.745845
| 54.858257
| 0
| 0
| 0
| 96.93
| 0
| 4.794537
| 0
| 11.601108
| 30.947233
| 5.693928
| 0
| 53.350666
| 18.199101
| 21.365267
| 9.998755
| 6.685489
| 0
| 18.74147
| 16.965353
| 2.241339
| -0.287937
| 14.460879
| 3.301759
| 1.150998
| 1.573983
| 0.210526
| 27
| 0
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 0
| 7
| 0
| 8
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 5.86643
| 3
| 1.88628
| 98.0705
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
1
|
OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O
| 9.24713
| 9.24713
| 0.527245
| -2.159907
| 0.305587
| 48.25
| 180.156
| 168.06
| 180.063388
| 72
| 0
| 0.218609
| -0.393566
| 0.393566
| 0.218609
| 1.25
| 1.833333
| 2.083333
| 16.675749
| 10.066421
| 2.52189
| -2.221818
| 2.277391
| -2.455793
| 4.942323
| -0.247576
| 2.305207
| 2.724112
| 162.1173
| 9.353371
| 6.290581
| 6.290581
| 5.547859
| 3.52943
| 3.52943
| 2.777234
| 2.777234
| 1.928512
| 1.928512
| 1.147765
| 1.147765
| -0.24
| 495.619587
| 9.845034
| 3.249571
| 1.326677
| 68.642844
| 30.2695
| 18.311899
| 0
| 5.787111
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 30.2695
| 0
| 0
| 0
| 0
| 24.09901
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 62.845411
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 110.38
| 37.312774
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 20.42611
| 4.627315
| 0
| 0
| 44.679468
| 0
| -2.159907
| 0
| -4.038009
| -1.358866
| 0
| 1
| 12
| 5
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 5
| 6
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 2.666011
| 1
| -3.2198
| 36.008
| 0
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
| 12.792871
| 12.792871
| 0.365445
| -2.504254
| 0.352192
| 17.575
| 584.105
| 544.793
| 583.259138
| 214
| 0
| 0.22884
| -0.494498
| 0.494498
| 0.22884
| 0.975
| 1.7
| 2.4
| 35.495693
| 10.012203
| 2.268795
| -2.422723
| 2.387901
| -2.519175
| 7.700275
| 0.098182
| 2.951427
| 1.27046
| 1,368.238526
| 28.277446
| 23.730749
| 25.381105
| 19.20686
| 13.777924
| 16.757105
| 10.950218
| 14.540949
| 7.796858
| 9.623736
| 5.46809
| 6.762046
| -2.84
| 938,407,687.386271
| 28.680176
| 12.351238
| 6.716074
| 241.803109
| 29.735308
| 17.914038
| 5.817863
| 5.948339
| 0
| 0
| 4.89991
| 4.983979
| 4.983979
| 0
| 23.733674
| 57.484435
| 62.368673
| 24.681414
| 9.301911
| 52.875733
| 0
| 19.767777
| 0
| 18.883484
| 82.289146
| 53.684046
| 0
| 5.749512
| 25.57489
| 28.828361
| 5.749512
| 18.742833
| 92.565277
| 4.565048
| 0
| 12.841643
| 48.661413
| 5.022633
| 0
| 0
| 85.86
| 7.141893
| 4.565048
| 0
| 0
| 28.518062
| 48.60785
| 25.931156
| 26.636292
| 30.331835
| 54.48167
| 16.337803
| 18.540712
| 6.427573
| 16.494704
| 7.625491
| 2.623471
| 1.521738
| 14.361112
| 3.89764
| 10.217241
| 1.373653
| 0.448276
| 40
| 2
| 9
| 0
| 2
| 2
| 0
| 2
| 1
| 3
| 0
| 0
| 9
| 2
| 11
| 3
| 8
| 0
| 2
| 2
| 0
| 0
| 8.855892
| 5
| 5.09
| 166.4369
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COCCn1c(CCc2ccccc2)nnc1N(C)Cc1ccc(C#N)cc1
| 8.948949
| 8.948949
| 0.605241
| 0.605241
| 0.574428
| 10.607143
| 375.476
| 350.276
| 375.20591
| 144
| 0
| 0.226857
| -0.382833
| 0.382833
| 0.226857
| 1
| 1.75
| 2.428571
| 16.462231
| 10.10792
| 2.156416
| -2.196622
| 2.169671
| -2.223839
| 5.357876
| 0.186208
| 3.145506
| 1.74489
| 912.350213
| 19.769374
| 16.376003
| 16.376003
| 13.70704
| 9.360944
| 9.360944
| 6.711053
| 6.711053
| 4.651193
| 4.651193
| 3.134917
| 3.134917
| -3.17
| 3,218,380.870975
| 19.587701
| 9.674806
| 4.960952
| 165.557968
| 9.636773
| 5.824404
| 0
| 5.948339
| 0
| 0
| 4.5671
| 0
| 5.261892
| 10.197364
| 42.464569
| 29.680459
| 27.123048
| 24.784311
| 4.736863
| 5.948339
| 5.261892
| 14.764463
| 0
| 25.931156
| 25.664261
| 77.112063
| 0
| 6.069221
| 4.89991
| 5.948339
| 0
| 0
| 35.528815
| 30.668019
| 11.331113
| 22.514759
| 54.597304
| 0
| 0
| 0
| 66.97
| 0
| 0
| 0
| 0
| 25.259846
| 30.177839
| 5.563451
| 7.109798
| 37.379507
| 49.999063
| 9.998755
| 7.420957
| 0
| 2.079423
| 17.837962
| 3.072008
| 1.784308
| 20.178738
| 1.746752
| 2.004225
| 3.70896
| 0.318182
| 28
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 0
| 0
| 6
| 0
| 6
| 1
| 9
| 0
| 0
| 0
| 0
| 0
| 6.768114
| 3
| 3.21778
| 109.012
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
c1ccc2c(c1)OCCC2=NOC[C@H]1CCCO1
| 5.572371
| 5.572371
| 0.212439
| 0.212439
| 0.76978
| 24.666667
| 247.294
| 230.158
| 247.120843
| 96
| 0
| 0.142801
| -0.492487
| 0.492487
| 0.142801
| 1.277778
| 2.222222
| 3.111111
| 16.642376
| 10.047879
| 2.181842
| -2.180876
| 2.24186
| -2.17702
| 6.028746
| 0.019274
| 2.922245
| 1.649721
| 438.420174
| 12.208896
| 10.30135
| 10.30135
| 8.932653
| 6.459433
| 6.459433
| 4.563396
| 4.563396
| 3.253554
| 3.253554
| 2.292166
| 2.292166
| -1.55
| 31,227.106688
| 11.535333
| 5.396429
| 2.482464
| 106.529274
| 14.311314
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.288447
| 24.974377
| 18.591155
| 18.422533
| 14.311314
| 5.711685
| 0
| 0
| 5.155713
| 25.366431
| 19.820646
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 31.636297
| 9.574452
| 0
| 24.825916
| 29.421181
| 0
| 0
| 0
| 40.05
| 0
| 0
| 0
| 6.103966
| 13.213764
| 42.893995
| 0
| 0
| 24.265468
| 5.155713
| 14.311314
| 11.065232
| 0
| 5.421307
| 4.244676
| 2.005497
| 0.891867
| 7.935479
| 3.206844
| 2.062431
| 0
| 0.5
| 18
| 0
| 4
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 1
| 0
| 4
| 0
| 4
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 3.458311
| 3
| 2.3688
| 68.017
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#CCN1CCC[C@H]1C(=O)NCc1ccn(CCC)c1
| 12.208219
| 12.208219
| 0.052058
| -0.052058
| 0.799654
| 18.9
| 273.38
| 250.196
| 273.184112
| 108
| 0
| 0.237155
| -0.353915
| 0.353915
| 0.237155
| 1.6
| 2.45
| 3.2
| 16.151179
| 10.172842
| 2.290891
| -2.20601
| 2.162737
| -2.425747
| 5.815784
| -0.12496
| 3.062573
| 1.832123
| 486.15658
| 14.372033
| 12.139174
| 12.139174
| 9.740713
| 7.341453
| 7.341453
| 5.308009
| 5.308009
| 3.720971
| 3.720971
| 2.728936
| 2.728936
| -1.73
| 51,742.164456
| 14.674381
| 7.159076
| 3.643072
| 120.694453
| 9.883888
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 6.42335
| 12.844172
| 37.43704
| 25.4832
| 12.586597
| 4.794537
| 5.90718
| 0
| 14.783798
| 0
| 45.317556
| 13.089513
| 24.023506
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 34.505543
| 17.88405
| 12.343784
| 31.749654
| 18.460054
| 0
| 0
| 0
| 37.27
| 0
| 4.794537
| 0
| 11.949021
| 13.089513
| 37.915429
| 0
| 0
| 0
| 46.088024
| 6.42335
| 2.154469
| 0
| 14.28916
| 3.022192
| 1.146571
| 2.726388
| 2.007263
| 12.566461
| 5.254163
| 0
| 0.5625
| 20
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 3
| 1
| 4
| 2
| 6
| 0
| 1
| 1
| 0
| 0
| 5.25275
| 2
| 1.6119
| 79.9977
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C#CC[C@@H](CC(=O)N1CC[C@@H](NCc2cccnc2)C1)c1ccccc1
| 12.743233
| 12.743233
| 0.093613
| 0.093613
| 0.783421
| 17.653846
| 347.462
| 322.262
| 347.199762
| 134
| 0
| 0.222771
| -0.341059
| 0.341059
| 0.222771
| 1.307692
| 2.153846
| 2.884615
| 16.152907
| 9.921277
| 2.271979
| -2.207243
| 2.246292
| -2.349553
| 5.771941
| -0.130136
| 3.166541
| 1.509632
| 738.987606
| 18.192024
| 14.973519
| 14.973519
| 12.758351
| 9.144517
| 9.144517
| 6.787507
| 6.787507
| 4.914859
| 4.914859
| 3.433509
| 3.433509
| -2.64
| 1,362,727.139676
| 18.160088
| 9.166894
| 4.93452
| 155.187121
| 10.216698
| 0
| 0
| 5.90718
| 0
| 0
| 9.778516
| 0
| 0
| 12.343784
| 36.398202
| 23.614092
| 56.829346
| 0
| 4.794537
| 5.90718
| 0
| 15.200677
| 0
| 37.766968
| 13.089513
| 65.98516
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 34.922422
| 11.339294
| 12.343784
| 36.307274
| 54.858257
| 0
| 0
| 0
| 45.23
| 0
| 4.794537
| 0
| 11.825086
| 18.883484
| 37.181994
| 0
| 6.196844
| 35.362222
| 34.420303
| 6.42335
| 0
| 0
| 18.840218
| 3.526665
| 2.305267
| 3.008325
| 14.418763
| 11.218191
| 2.349239
| 0
| 0.363636
| 26
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 1
| 2
| 2
| 0
| 3
| 1
| 4
| 2
| 7
| 0
| 1
| 1
| 0
| 0
| 6.402754
| 3
| 2.9693
| 103.3117
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
| 12.804457
| 12.804457
| 0.218261
| -0.449204
| 0.611214
| 12.964286
| 387.476
| 358.244
| 387.204573
| 152
| 0
| 0.337982
| -0.492688
| 0.492688
| 0.337982
| 0.964286
| 1.535714
| 1.964286
| 16.540324
| 9.865141
| 2.344534
| -2.388164
| 2.383901
| -2.450932
| 5.908719
| 0.011884
| 2.731403
| 2.308176
| 765.764164
| 20.73384
| 17.44412
| 17.44412
| 13.427418
| 9.131672
| 9.131672
| 6.635738
| 6.635738
| 5.094563
| 5.094563
| 3.308645
| 3.308645
| -2.73
| 1,529,421.832111
| 21.568734
| 9.461146
| 4.224077
| 166.513455
| 18.947452
| 6.606882
| 11.499024
| 5.749512
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 37.255573
| 38.212351
| 0
| 32.431769
| 23.741989
| 5.969305
| 0
| 4.89991
| 0
| 18.883484
| 42.031619
| 53.591472
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 0
| 52.900834
| 10.275788
| 0
| 29.265999
| 42.464569
| 0
| 0
| 0
| 57.23
| 11.508231
| 4.794537
| 0
| 6.606882
| 22.811987
| 11.984273
| 21.329393
| 12.132734
| 32.294445
| 23.956381
| 18.947452
| 21.690656
| 0
| 14.892553
| 0
| 1.017502
| 0.800314
| 13.2446
| 0.784274
| 2.301866
| 8.518236
| 0.409091
| 28
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 6
| 0
| 6
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 7.288034
| 2
| 3.7363
| 108.4785
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
| 11.899408
| 11.899408
| 0.053049
| -0.517219
| 0.317664
| 12
| 311.466
| 278.202
| 311.246044
| 128
| 0
| 0.327865
| -0.467485
| 0.467485
| 0.327865
| 1.090909
| 1.681818
| 2.227273
| 16.525117
| 10.031482
| 2.215761
| -2.178037
| 2.098896
| -2.418049
| 5.838361
| -0.145123
| 2.475934
| 3.806255
| 326.293958
| 16.794682
| 14.527863
| 14.527863
| 10.506438
| 8.489218
| 8.489218
| 6.221479
| 6.221479
| 3.590115
| 3.590115
| 2.375577
| 2.375577
| -1.32
| 45,819.643552
| 20.68
| 13.350353
| 11.351553
| 135.240116
| 10.053652
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 6.578936
| 45.606781
| 31.601193
| 6.420822
| 7.109798
| 14.325937
| 11.876485
| 0
| 5.316789
| 5.917906
| 77.67671
| 7.109798
| 12.654956
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 25.028123
| 14.325937
| 5.917906
| 71.634869
| 12.654956
| 0
| 0
| 0
| 55.4
| 6.041841
| 9.589074
| 0
| 11.876485
| 18.759549
| 25.683286
| 26.372262
| 0
| 19.923495
| 11.895724
| 4.736863
| 4.743237
| 0
| 23.53988
| 2.793298
| 0
| -0.076906
| -0.517219
| 10.907998
| 7.754374
| 1.355338
| 0.777778
| 22
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 1
| 4
| 0
| 13
| 0
| 0
| 0
| 0
| 0
| 12.549331
| 0
| 3.9971
| 90.5347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 6
| 0
|
1
|
O=S(O)O
| 8.666667
| 8.666667
| 2.611111
| -2.611111
| 0.393634
| 8.75
| 82.08
| 80.064
| 81.972465
| 26
| 0
| 0.298686
| -0.284077
| 0.298686
| 0.284077
| 1.5
| 1.5
| 1.5
| 32.221129
| 15.846801
| 1.623238
| -1.589661
| 1.438686
| -1.737414
| 7.72678
| 0.453735
| 0.811278
| 2.803039
| 26.264663
| 3.57735
| 1.710924
| 2.52742
| 1.732051
| 0.531815
| 1.595445
| 0.230721
| 0.692163
| 0
| 0
| 0
| 0
| 0.07
| 3.245112
| 4.07
| 1.395733
| 483.661837
| 25.755038
| 0
| 0
| 0
| 0
| 11.361316
| 0
| 9.1055
| 0
| 4.208898
| 0
| 0
| 0
| 0
| 0
| 13.314398
| 11.361316
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.314398
| 11.361316
| 0
| 0
| 0
| 0
| 0
| 0
| 57.53
| 11.361316
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.314398
| 22.833333
| -2.611111
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1.420158
| 0
| -0.3189
| 13.4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
| 7.645839
| 7.645839
| 0.021723
| -0.021723
| 0.428393
| 10.055556
| 288.182
| 273.062
| 287.070451
| 98
| 0
| 0.199275
| -0.354054
| 0.354054
| 0.199275
| 1.111111
| 1.777778
| 2.333333
| 35.498261
| 10.296942
| 2.039008
| -2.143126
| 2.242362
| -2.446983
| 6.417449
| 0.717682
| 2.214239
| 2.540103
| 458.746836
| 13.706742
| 10.06533
| 11.577188
| 8.379918
| 5.309374
| 6.065303
| 3.927926
| 4.742326
| 1.871951
| 2.610981
| 1.199232
| 1.497324
| -1.46
| 6,627.216803
| 14.600459
| 6.466541
| 4.810484
| 115.882935
| 10.633577
| 0
| 11.919109
| 0
| 0
| 0
| 16.135356
| 0
| 0
| 0
| 23.20188
| 32.046576
| 11.729227
| 10.045267
| 0
| 40.808375
| 10.818567
| 10.633577
| 0
| 19.889315
| 5.316789
| 28.244368
| 0
| 0
| 15.950366
| 5.687386
| 0
| 23.20188
| 17.96095
| 0
| 10.818567
| 13.847474
| 18.199101
| 10.045267
| 0
| 0
| 83.79
| 0
| 0
| 0
| 17.96095
| 15.732653
| 0
| 0
| 18.199101
| 13.847474
| 15.950366
| 34.020447
| 0
| 11.640094
| 0
| 24.197632
| 0.624303
| 0.036203
| 5.072729
| 0
| 3.817928
| 0
| 0.272727
| 18
| 5
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 5
| 7
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 5.245248
| 1
| 2.86244
| 76.9455
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCNC[C@H]1CN(C(=O)c2cc(C(C)(C)C)on2)CCCO1
| 12.679607
| 12.679607
| 0.01816
| -0.162131
| 0.663313
| 19.434783
| 321.421
| 294.205
| 321.205242
| 128
| 0
| 0.275637
| -0.374978
| 0.374978
| 0.275637
| 1.565217
| 2.347826
| 3
| 16.48871
| 9.93013
| 2.272575
| -2.228389
| 2.230096
| -2.40819
| 5.919035
| 0.047888
| 2.881282
| 2.015328
| 533.431054
| 16.872033
| 14.30097
| 14.30097
| 10.914033
| 8.112319
| 8.112319
| 6.870847
| 6.870847
| 3.766311
| 3.766311
| 2.440972
| 2.440972
| -1.66
| 132,772.357929
| 17.690087
| 7.745793
| 4.90683
| 137.395255
| 19.476656
| 5.760247
| 5.693928
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 6.578936
| 32.003895
| 6.420822
| 44.267265
| 6.103966
| 14.054495
| 5.90718
| 0
| 15.373362
| 0
| 38.71099
| 32.785908
| 30.175498
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 54.853627
| 10.151853
| 0
| 43.440746
| 23.244418
| 0
| 0
| 0
| 67.6
| 0
| 4.794537
| 0
| 17.426137
| 31.935079
| 18.725825
| 0
| 10.966277
| 26.847232
| 17.052388
| 9.259958
| 11.117128
| 0
| 14.482732
| 7.193578
| 0.207892
| 0.624622
| 1.749058
| 2.617476
| 13.090847
| 0
| 0.647059
| 23
| 1
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 5
| 1
| 6
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 5.957555
| 2
| 1.9788
| 88.5302
| 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
| 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
|
1
|
O=C(Oc1ccccc1)c1ccccc1O
| 11.652689
| 11.652689
| 0.080156
| -0.565463
| 0.617037
| 9.75
| 214.22
| 204.14
| 214.062994
| 80
| 0
| 0.346812
| -0.507053
| 0.507053
| 0.346812
| 0.9375
| 1.5625
| 2.25
| 16.536483
| 10.18099
| 2.115417
| -2.044491
| 2.181729
| -2.078223
| 5.932653
| 0.073146
| 2.305373
| 2.186811
| 491.54071
| 11.380469
| 8.459863
| 8.459863
| 7.770857
| 4.824013
| 4.824013
| 3.219721
| 3.219721
| 2.077718
| 2.077718
| 1.296805
| 1.296805
| -2.29
| 5,744.988995
| 10.235362
| 4.486277
| 2.199836
| 92.922741
| 9.84339
| 17.062475
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 24.265468
| 0
| 0
| 14.637928
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 60.160755
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 11.075833
| 0
| 0
| 10.357989
| 54.597304
| 0
| 0
| 0
| 46.53
| 5.969305
| 9.901065
| 0
| 11.312963
| 5.749512
| 0
| 12.132734
| 36.398202
| 6.066367
| 0
| 4.736863
| 5.082315
| 0
| 11.652689
| 9.458111
| 0.15866
| -0.191218
| 15.00611
| 0
| 0
| 0
| 0
| 16
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 3
| 1
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2.869917
| 2
| 2.6114
| 59.5073
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CC(C)(C)C#CC(=O)N1CC[C@H](Nc2ccc3nnnn3n2)C1
| 12.108347
| 12.108347
| 0.117488
| -0.16845
| 0.816094
| 17.869565
| 313.365
| 294.213
| 313.165108
| 120
| 0
| 0.298052
| -0.363997
| 0.363997
| 0.298052
| 1.391304
| 2.217391
| 3
| 16.152352
| 9.979764
| 2.254305
| -2.148454
| 2.149774
| -2.305989
| 5.934538
| -0.123642
| 3.122153
| 1.605808
| 780.199792
| 16.449383
| 13.444901
| 13.444901
| 10.904798
| 7.546862
| 7.546862
| 6.626205
| 6.626205
| 3.441447
| 3.441447
| 2.318296
| 2.318296
| -2.69
| 204,991.210022
| 15.215118
| 5.834581
| 3.744297
| 133.780945
| 10.216698
| 5.817863
| 5.647177
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 14.827465
| 5.920434
| 55.671972
| 24.546344
| 0
| 4.794537
| 17.37222
| 0
| 30.154145
| 5.41499
| 33.233874
| 18.406301
| 12.132734
| 0
| 11.840869
| 5.316789
| 5.817863
| 0
| 0
| 55.192678
| 4.794537
| 17.255859
| 27.192033
| 12.132734
| 0
| 5.647177
| 0
| 88.31
| 0
| 4.794537
| 0
| 17.364011
| 24.554553
| 6.420822
| 4.630101
| 10.966277
| 26.837579
| 37.781791
| 0
| 1.370052
| 0
| 13.878146
| 18.716569
| 0.425282
| 6.280972
| 3.772446
| 0.859387
| 7.280479
| 0
| 0.533333
| 23
| 1
| 8
| 0
| 1
| 1
| 1
| 0
| 2
| 2
| 1
| 0
| 7
| 1
| 8
| 3
| 2
| 0
| 1
| 1
| 0
| 0
| 3.859732
| 3
| 0.5816
| 84.4157
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
1
|
O=C(O)CN1CCOCC1
| 10.18504
| 10.18504
| 0.142222
| -0.76213
| 0.563557
| 20.8
| 145.158
| 134.07
| 145.073893
| 58
| 0
| 0.317206
| -0.480286
| 0.480286
| 0.317206
| 1.5
| 2.1
| 2.6
| 16.477776
| 10.400239
| 2.11724
| -2.238613
| 1.941804
| -2.389353
| 5.685616
| -0.138828
| 1.881014
| 2.191916
| 120.161336
| 7.397341
| 5.746458
| 5.746458
| 4.787694
| 3.307318
| 3.307318
| 2.282259
| 2.282259
| 1.462572
| 1.462572
| 0.950565
| 0.950565
| -0.61
| 195.625462
| 7.496496
| 3.531859
| 2.325941
| 59.387265
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 19.75852
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 0
| 32.848033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.823776
| 9.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 49.77
| 5.969305
| 4.794537
| 0
| 6.544756
| 13.213764
| 13.089513
| 0
| 0
| 4.89991
| 0
| 9.84339
| 5.046671
| 0
| 12.051938
| 8.383243
| 0
| -0.76213
| 0
| 0
| 2.946944
| 0
| 0.833333
| 10
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 4
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 2.647657
| 1
| -0.5968
| 34.8948
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CCN1Cc1ccc(OC)nn1
| 12.368573
| 12.368573
| 0.014029
| -0.425064
| 0.471467
| 18.28
| 348.447
| 320.223
| 348.216141
| 138
| 0
| 0.250703
| -0.47992
| 0.47992
| 0.250703
| 1.52
| 2.32
| 2.88
| 16.491503
| 10.017886
| 2.308739
| -2.42355
| 2.208328
| -2.537622
| 5.798372
| -0.142278
| 2.625231
| 1.786734
| 563.944535
| 18.23384
| 15.350098
| 15.350098
| 12.045244
| 8.629046
| 8.629046
| 6.289137
| 6.289137
| 4.433891
| 4.433891
| 2.77398
| 2.77398
| -1.99
| 312,570.518523
| 19.336256
| 9.482019
| 5.505251
| 149.161188
| 14.373636
| 6.103966
| 0
| 5.879988
| 5.90718
| 0
| 9.694447
| 0
| 5.098682
| 11.677617
| 6.07602
| 25.831748
| 38.790149
| 19.410608
| 14.268263
| 5.90718
| 0
| 19.997183
| 0
| 38.455944
| 33.853864
| 30.481618
| 0
| 5.879988
| 4.736863
| 0
| 5.879988
| 0
| 71.904034
| 16.076157
| 0
| 25.459308
| 24.78769
| 0
| 0
| 0
| 67.79
| 6.103966
| 4.794537
| 0
| 5.90718
| 25.073468
| 31.625084
| 0
| 25.009465
| 19.180406
| 21.676209
| 9.473726
| 10.560061
| 0
| 16.436638
| 8.159399
| 0.903339
| 0.527623
| 4.082332
| 3.188776
| 8.402266
| 3.406233
| 0.611111
| 25
| 0
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 6
| 0
| 7
| 2
| 10
| 0
| 1
| 1
| 0
| 0
| 7.333869
| 2
| 1.4991
| 95.264
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C
| 12.359096
| 12.359096
| 0.074358
| 0.074358
| 0.550234
| 31.55
| 282.448
| 250.192
| 282.242756
| 116
| 0
| 0.308709
| -0.461655
| 0.461655
| 0.308709
| 1.1
| 1.6
| 2.05
| 16.544259
| 9.958183
| 2.495469
| -2.435579
| 2.403353
| -2.558572
| 5.721241
| -0.930954
| 2.572334
| 1.893986
| 317.881705
| 14.750712
| 13.729966
| 13.729966
| 9.48473
| 8.523651
| 8.523651
| 7.318651
| 7.318651
| 5.675707
| 5.675707
| 4.264268
| 4.264268
| -0.57
| 28,977.346824
| 15.811998
| 6.464569
| 3.185897
| 123.811535
| 9.219894
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 26.689118
| 12.841643
| 25.683286
| 32.096932
| 14.014431
| 5.969305
| 0
| 0
| 5.917906
| 83.401695
| 14.095344
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.735328
| 9.5314
| 5.917906
| 65.214047
| 0
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 17.991178
| 12.083682
| 43.007961
| 12.841643
| 0
| 0
| 27.942818
| 4.736863
| 7.024073
| 0
| 12.359096
| 0
| 0
| 0.205913
| 1.393241
| 9.02934
| 4.29916
| 4.689176
| 0.941176
| 20
| 0
| 3
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 3
| 2
| 6
| 0
| 2
| 2
| 0
| 0
| 5.110888
| 2
| 3.5158
| 81.3384
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COC[C@@H](NC(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCc1ccccc1
| 12.342143
| 12.342143
| 0.199839
| -1.92908
| 0.268941
| 27
| 428.394
| 404.202
| 428.143095
| 166
| 0
| 0.409795
| -0.479242
| 0.479242
| 0.409795
| 1.1
| 1.766667
| 2.366667
| 16.729004
| 9.989235
| 2.4831
| -2.375253
| 2.220626
| -2.610384
| 5.853457
| -0.27791
| 2.72164
| 1.94744
| 730.937099
| 22.258784
| 16.003411
| 16.003411
| 14.23929
| 8.944128
| 8.944128
| 6.496066
| 6.496066
| 4.287649
| 4.287649
| 2.688953
| 2.688953
| -2.77
| 3,191,155.862097
| 23.508367
| 10.849162
| 6.111733
| 170.906739
| 45.270276
| 24.35374
| 6.103966
| 12.197206
| 0
| 12.062545
| 4.794537
| 9.589074
| 0
| 0
| 30.331835
| 5.563451
| 13.654554
| 6.606882
| 49.02031
| 17.969725
| 0
| 10.633577
| 0
| 43.29249
| 13.71668
| 35.895287
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 88.860247
| 30.34442
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 183.88
| 54.717458
| 29.703194
| 0
| 13.151638
| 0
| 5.563451
| 7.109798
| 24.265468
| 6.066367
| 10.633577
| 19.317116
| 14.552942
| 0
| 35.562234
| 43.078029
| 0.82924
| -2.206814
| 7.853616
| -10.81014
| -0.005627
| 1.313187
| 0.5
| 30
| 6
| 12
| 0
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 0
| 9
| 6
| 12
| 1
| 8
| 0
| 1
| 1
| 0
| 0
| 8.501536
| 2
| -2.0638
| 97.8866
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
COc1ccccc1OC[C@H](O)C(=O)O
| 10.313751
| 10.313751
| 0.309815
| -1.532489
| 0.743686
| 11.866667
| 212.201
| 200.105
| 212.068473
| 82
| 0
| 0.335643
| -0.49287
| 0.49287
| 0.335643
| 1.4
| 2
| 2.533333
| 16.524087
| 10.291636
| 2.141816
| -2.109172
| 2.251364
| -2.264402
| 5.716015
| -0.147614
| 2.255741
| 2.604484
| 336.339562
| 11.259149
| 8.21303
| 8.21303
| 7.147066
| 4.315375
| 4.315375
| 2.815899
| 2.815899
| 1.750839
| 1.750839
| 0.978048
| 0.978048
| -1.75
| 2,314.39065
| 11.325472
| 5.210302
| 3.138584
| 86.868252
| 19.686781
| 6.606882
| 17.60299
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 12.132734
| 12.132734
| 0
| 7.109798
| 24.481318
| 5.969305
| 0
| 0
| 0
| 6.103966
| 13.71668
| 24.265468
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 36.003006
| 4.794537
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 75.99
| 12.073272
| 4.794537
| 0
| 6.606882
| 11.499024
| 0
| 7.109798
| 24.265468
| 0
| 0
| 19.686781
| 10.079311
| 0
| 10.313751
| 17.411256
| 0
| -0.416401
| 6.805758
| -1.532489
| -0.309815
| 1.481962
| 0.3
| 15
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 4
| 2
| 5
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 3.933942
| 1
| 0.5195
| 52.1316
| 1
| 1
| 1
| 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
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C[C@]12CN(C(=O)C3(C4CC4)CC3)C[C@H]1CN(c1ccncc1C#N)C2
| 13.097324
| 13.097324
| 0.035478
| 0.035478
| 0.850449
| 32.4
| 336.439
| 312.247
| 336.195011
| 130
| 0
| 0.228598
| -0.369377
| 0.369377
| 0.228598
| 1.28
| 2.08
| 2.72
| 16.155472
| 9.833444
| 2.621048
| -2.286337
| 2.624837
| -2.399597
| 5.862662
| -0.136829
| 3.499801
| 1.327996
| 776.145987
| 17.23384
| 14.740708
| 14.740708
| 12.055427
| 9.441494
| 9.441494
| 8.852192
| 8.852192
| 7.091113
| 7.091113
| 5.309355
| 5.309355
| -2.09
| 1,331,240.230523
| 15.187366
| 4.96848
| 2.19455
| 148.175627
| 9.799819
| 6.069221
| 0
| 5.90718
| 0
| 0
| 9.778516
| 0
| 5.261892
| 0
| 6.923737
| 37.66756
| 49.905609
| 16.665828
| 4.794537
| 11.594566
| 5.261892
| 9.883888
| 22.665793
| 32.607024
| 31.078935
| 24.023506
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 0
| 41.970094
| 4.794537
| 33.996906
| 38.170475
| 18.460054
| 0
| 0
| 0
| 60.23
| 0
| 10.056429
| 0
| 10.829981
| 23.306443
| 44.708055
| 12.841643
| 12.393687
| 6.066367
| 27.776756
| 0
| 0
| 0
| 21.655617
| 9.345597
| 1.797498
| 1.615474
| 4.199166
| 8.147992
| 5.905322
| 0
| 0.65
| 25
| 0
| 5
| 2
| 2
| 4
| 1
| 0
| 1
| 1
| 2
| 0
| 4
| 0
| 5
| 3
| 3
| 2
| 2
| 4
| 0
| 0
| 3.018325
| 5
| 2.42818
| 93.733
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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
|
C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)[nH]c1=N
| 11.622104
| 11.622104
| 0.024225
| 0.024225
| 0.412913
| 17.884615
| 398.554
| 372.346
| 398.144633
| 144
| 0
| 0.21371
| -0.39601
| 0.39601
| 0.21371
| 1.615385
| 2.423077
| 3.038462
| 33.114633
| 10.234571
| 2.172723
| -2.2141
| 2.36439
| -2.257043
| 8.777274
| -0.116493
| 3.131429
| 2.059892
| 686.830715
| 18.940947
| 15.156432
| 16.789425
| 12.545244
| 8.577891
| 10.896823
| 6.08723
| 8.522839
| 4.119647
| 6.811441
| 2.57247
| 5.307965
| -1.29
| 772,223.000088
| 21.015112
| 10.760893
| 6.152568
| 161.08018
| 19.727279
| 11.312111
| 0
| 6.410095
| 0
| 0
| 10.203821
| 4.983979
| 0
| 0
| 21.587796
| 26.689118
| 47.74991
| 12.648723
| 14.637928
| 27.997891
| 5.409284
| 14.867867
| 0
| 45.758662
| 18.966618
| 33.674582
| 0
| 0
| 5.487707
| 0
| 0
| 21.587796
| 51.455073
| 16.076157
| 12.333021
| 37.574058
| 16.799019
| 0
| 0
| 0
| 102.3
| 0
| 9.901065
| 0
| 18.639345
| 23.912644
| 42.21365
| 0
| 39.608286
| 6.923737
| 9.967957
| 10.146147
| 5.628177
| 0
| 21.16196
| 17.380336
| 1.682908
| 1.548628
| 0
| 5.37123
| 4.781956
| 3.278138
| 0.588235
| 26
| 3
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 7
| 3
| 9
| 2
| 10
| 0
| 1
| 1
| 0
| 1
| 8.697745
| 2
| 2.33029
| 104.2122
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
CNC(=O)c1ccc(C(=O)NC[C@H]2CCCN2CC#N)cn1
| 12.081435
| 12.081435
| 0.209909
| -0.286982
| 0.754907
| 17.727273
| 301.35
| 282.198
| 301.153875
| 116
| 0
| 0.269115
| -0.353775
| 0.353775
| 0.269115
| 1.454545
| 2.272727
| 2.909091
| 16.151625
| 10.168825
| 2.24018
| -2.211833
| 2.152475
| -2.398917
| 5.956397
| 0.093445
| 2.993761
| 1.894615
| 578.590757
| 15.949383
| 12.503072
| 12.503072
| 10.651397
| 7.227277
| 7.227277
| 5.145905
| 5.145905
| 3.756489
| 3.756489
| 2.52843
| 2.52843
| -2.46
| 124,061.459391
| 15.920003
| 7.520402
| 3.798969
| 128.869823
| 10.633577
| 5.693928
| 0
| 0
| 11.814359
| 0
| 19.472963
| 0
| 5.261892
| 0
| 0
| 31.519134
| 25.831113
| 18.177429
| 9.589074
| 11.814359
| 5.261892
| 20.517465
| 0
| 18.883484
| 26.681941
| 29.586957
| 0
| 6.069221
| 10.633577
| 0
| 0
| 0
| 54.42203
| 0
| 11.331113
| 33.688097
| 18.329578
| 0
| 0
| 0
| 98.12
| 0
| 9.589074
| 0
| 23.550128
| 18.652964
| 19.3864
| 19.310883
| 6.066367
| 0
| 26.586687
| 5.261892
| 0
| 0
| 29.512252
| 14.107619
| 0.68752
| -0.509423
| 5.453665
| 3.418671
| 1.802687
| 1.527009
| 0.466667
| 22
| 2
| 7
| 0
| 1
| 1
| 2
| 0
| 1
| 1
| 1
| 0
| 5
| 2
| 7
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 5.442037
| 2
| 0.15898
| 80.1684
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(Cc1nc(-c2ccccc2C)no1)CC1CC1
| 5.437019
| 5.437019
| 0.623589
| 0.623589
| 0.763541
| 14.333333
| 281.359
| 262.207
| 281.152812
| 108
| 0
| 0.240668
| -0.337548
| 0.337548
| 0.240668
| 1.380952
| 2.190476
| 2.904762
| 16.469493
| 10.098369
| 2.246117
| -2.160744
| 2.2973
| -2.256559
| 5.584005
| 0.240872
| 3.163943
| 1.716777
| 652.049986
| 14.65649
| 12.249525
| 12.249525
| 10.258351
| 7.304079
| 7.304079
| 5.643766
| 5.643766
| 3.741141
| 3.741141
| 2.423236
| 2.423236
| -2.12
| 120,501.93707
| 13.84446
| 6.108267
| 3.502383
| 124.711186
| 4.523095
| 0
| 0
| 11.715128
| 0
| 0
| 4.89991
| 0
| 4.983979
| 6.42335
| 35.342566
| 31.246738
| 12.108208
| 13.089513
| 4.523095
| 0
| 0
| 15.040552
| 5.917906
| 26.310137
| 13.089513
| 35.719644
| 0
| 23.73164
| 0
| 0
| 0
| 0
| 28.130064
| 6.544756
| 25.185427
| 24.295819
| 28.788563
| 0
| 11.387856
| 0
| 42.16
| 0
| 0
| 0
| 0
| 24.804641
| 23.589565
| 12.841643
| 0
| 31.189205
| 20.960986
| 10.946445
| 5.381485
| 0
| 6.704239
| 4.090792
| 2.154171
| 4.771011
| 8.038393
| 8.046869
| 4.313039
| 0
| 0.411765
| 21
| 0
| 4
| 1
| 0
| 1
| 0
| 1
| 1
| 2
| 0
| 0
| 4
| 0
| 4
| 1
| 6
| 1
| 0
| 1
| 0
| 0
| 4.026936
| 3
| 2.89022
| 81.305
| 0
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C=CCCNC1CC2(C1)CC(NC(=O)C[C@@H]1CC(=O)NC1=O)C2
| 11.986414
| 11.986414
| 0.111406
| -0.487333
| 0.364872
| 35.391304
| 319.405
| 294.205
| 319.189592
| 126
| 0
| 0.230201
| -0.353311
| 0.353311
| 0.230201
| 1.26087
| 1.956522
| 2.565217
| 16.174593
| 9.517785
| 2.5247
| -2.576935
| 2.554088
| -2.602379
| 6.043787
| -0.130594
| 2.711266
| 1.317518
| 517.176634
| 16.449383
| 13.398107
| 13.398107
| 10.993932
| 8.469258
| 8.469258
| 7.326931
| 7.326931
| 5.361236
| 5.361236
| 4.222699
| 4.222699
| -1.69
| 110,131.61443
| 16.177773
| 6.433289
| 3.63003
| 136.005381
| 10.633577
| 0
| 0
| 17.721539
| 0
| 0
| 19.7004
| 0
| 0
| 6.578936
| 6.07602
| 44.063855
| 24.925325
| 5.917906
| 14.383612
| 17.721539
| 0
| 15.950366
| 11.332897
| 57.029433
| 6.544756
| 12.654956
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 36.349977
| 14.383612
| 11.332897
| 44.945751
| 12.654956
| 0
| 0
| 0
| 87.3
| 5.917906
| 14.383612
| 0
| 36.605023
| 11.456831
| 25.807221
| 12.841643
| 0
| 6.07602
| 22.529301
| 0
| 0
| 0
| 34.570127
| 8.76625
| 0.421123
| -1.193624
| 0.844064
| 7.633043
| 4.709018
| 0
| 0.705882
| 23
| 3
| 6
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 4
| 3
| 6
| 1
| 7
| 2
| 1
| 3
| 1
| 0
| 4.525056
| 3
| 0.6323
| 85.3101
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
C#CCN1CCO[C@@](C)(CNC(=O)C[C@@H](C=C)CC)C1
| 11.902966
| 11.902966
| 0.051526
| -0.360466
| 0.565658
| 24.65
| 278.396
| 252.188
| 278.199428
| 112
| 0
| 0.220189
| -0.370781
| 0.370781
| 0.220189
| 1.7
| 2.45
| 3.05
| 16.504434
| 10.009042
| 2.316742
| -2.39482
| 2.165934
| -2.55152
| 5.759742
| -0.12622
| 2.430246
| 2.406781
| 375.163387
| 15.010225
| 12.652615
| 12.652615
| 9.525317
| 7.217234
| 7.217234
| 5.598031
| 5.598031
| 3.695804
| 3.695804
| 2.380038
| 2.380038
| -1.31
| 22,785.987169
| 16.743505
| 8.083479
| 5.358661
| 122.101937
| 10.053652
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 13.002286
| 18.920192
| 19.262465
| 26.055091
| 18.752689
| 9.5314
| 5.90718
| 0
| 10.216698
| 5.917906
| 32.290168
| 32.785908
| 12.654956
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 49.194048
| 9.5314
| 18.26169
| 26.689118
| 12.654956
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 17.426137
| 26.117216
| 19.510334
| 0
| 0
| 12.999757
| 29.639806
| 11.160213
| 5.80492
| 0
| 14.077812
| 2.964618
| -0.360466
| 2.948381
| 0
| 8.605682
| 11.209053
| 0
| 0.6875
| 20
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 1
| 4
| 1
| 7
| 0
| 1
| 1
| 0
| 0
| 6.767289
| 1
| 1.429
| 81.2347
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1nccnc1CN[C@H](C)Cc1ccc(C#N)cc1
| 8.771433
| 8.771433
| 0.337354
| 0.337354
| 0.902211
| 11.85
| 266.348
| 248.204
| 266.153147
| 102
| 0
| 0.099109
| -0.308256
| 0.308256
| 0.099109
| 1.2
| 1.9
| 2.55
| 14.93121
| 10.054138
| 2.05488
| -2.138677
| 2.068283
| -2.279383
| 5.313884
| 0.537256
| 2.470913
| 1.875096
| 598.619092
| 14.372033
| 11.797306
| 11.797306
| 9.685872
| 6.676853
| 6.676853
| 4.883245
| 4.883245
| 3.225754
| 3.225754
| 2.021923
| 2.021923
| -2.25
| 38,259.612995
| 14.165289
| 6.783058
| 3.871602
| 119.059888
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 5.261892
| 0
| 12.132734
| 37.964482
| 24.980284
| 23.020529
| 0
| 0
| 5.261892
| 15.284746
| 0
| 32.854893
| 0
| 59.173914
| 0
| 6.069221
| 5.316789
| 0
| 0
| 0
| 16.009798
| 12.965578
| 18.25485
| 29.438496
| 36.659155
| 0
| 0
| 0
| 61.6
| 0
| 0
| 0
| 0
| 11.605292
| 24.353434
| 5.563451
| 12.393687
| 31.189205
| 28.277704
| 5.261892
| 0
| 0
| 8.54594
| 12.22074
| 3.869598
| 0
| 10.187489
| 4.346551
| 4.829683
| 0
| 0.3125
| 20
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 4
| 1
| 4
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 4.804199
| 2
| 2.3775
| 77.9317
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
| 11.359938
| 11.359938
| 0.057303
| -0.611667
| 0.711841
| 28.5
| 210.298
| 196.186
| 210.071451
| 76
| 0
| 0.219247
| -0.510043
| 0.510043
| 0.219247
| 1.642857
| 2.214286
| 2.571429
| 32.166837
| 10.023369
| 2.394656
| -2.179108
| 2.431539
| -2.169212
| 8.155619
| -0.107313
| 2.303097
| 3.115191
| 352.299032
| 10.930721
| 8.625517
| 9.442014
| 6.403701
| 4.360253
| 5.17675
| 3.562655
| 4.985645
| 2.261382
| 3.488202
| 1.377624
| 2.507109
| -0.96
| 1,082.455512
| 11.116687
| 3.654006
| 1.774875
| 88.392898
| 5.106527
| 5.759165
| 0
| 5.115277
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.065965
| 20.771212
| 5.573105
| 4.747022
| 9.901065
| 16.877162
| 0
| 0
| 0
| 25.518234
| 0
| 35.63635
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 14.968827
| 4.794537
| 0
| 20.771212
| 35.63635
| 0
| 0
| 0
| 37.3
| 4.747022
| 9.901065
| 0
| 10.874442
| 5.573105
| 17.334989
| 0
| 12.999757
| 19.923495
| 6.578936
| 0
| -0.611667
| 1.140602
| 11.359938
| 9.733319
| 1.402465
| 0.160833
| 0
| 3.56113
| 9.003379
| 0
| 0.363636
| 14
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 1
| 3
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 2.90146
| 1
| 2.9828
| 60.2858
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
| 14.054611
| 14.054611
| 0.015761
| -0.779952
| 0.409154
| 52.384615
| 729.908
| 670.436
| 729.408812
| 290
| 0
| 0.17174
| -0.39171
| 0.39171
| 0.17174
| 0.807692
| 1.557692
| 2.384615
| 16.772435
| 9.810406
| 2.684423
| -2.470943
| 2.54223
| -2.613757
| 5.78981
| -0.292364
| 3.794342
| 0.993755
| 1,378.450713
| 35.887812
| 30.81306
| 30.81306
| 25.09562
| 20.172824
| 20.172824
| 17.42664
| 17.42664
| 13.977514
| 13.977514
| 11.279968
| 11.279968
| -1.29
| 752,478,196,483.6351
| 36.3544
| 14.334076
| 6.59007
| 306.857861
| 53.471961
| 36.303077
| 5.787111
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 20.081609
| 62.009866
| 58.09739
| 67.14363
| 52.532831
| 5.783245
| 0
| 0
| 17.56948
| 193.844992
| 13.654554
| 24.30408
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 127.9949
| 47.426304
| 11.835812
| 90.394418
| 24.30408
| 0
| 0
| 0
| 146.39
| 17.995044
| 9.901065
| 0
| 122.460986
| 25.683286
| 56.09196
| 0
| 7.109798
| 0
| 20.081609
| 48.365434
| 60.005923
| 0
| 14.054611
| 10.535423
| 8.011062
| -0.619386
| 0
| 4.851908
| 11.251499
| 1.65896
| 0.875
| 52
| 3
| 12
| 0
| 10
| 10
| 0
| 0
| 0
| 0
| 19
| 12
| 12
| 2
| 12
| 10
| 4
| 0
| 10
| 10
| 1
| 1
| 10.021283
| 10
| 3.438
| 186.2632
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
OCC(S)CS
| 8.209491
| 8.209491
| 0.049383
| 0.049383
| 0.4494
| 14.5
| 124.23
| 116.166
| 124.001657
| 38
| 0
| 0.055493
| -0.395203
| 0.395203
| 0.055493
| 1.666667
| 2.166667
| 2.166667
| 32.12051
| 10.514902
| 1.915705
| -1.960959
| 1.925083
| -2.043203
| 7.842897
| 0.301688
| 1.650022
| 2.754185
| 27.974168
| 4.991564
| 3.333205
| 5.122059
| 2.80806
| 1.707151
| 2.856004
| 1.018972
| 2.114417
| 0.421498
| 1.496194
| 0.057735
| 0.173205
| 0.66
| 19.800269
| 6.66
| 3.836678
| 2.874592
| 48.573502
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 0
| 0
| 0
| 11.002792
| 6.606882
| 5.106527
| 25.257578
| 0
| 0
| 0
| 5.249938
| 12.359736
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 22.716201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 11.85682
| 5.752854
| 0
| 0
| 0
| 0
| 25.257578
| 5.106527
| 0
| 7.762731
| 0
| 8.258873
| 0
| 0.638503
| 0
| 0
| 0.11767
| 0
| 1
| 6
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 3
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 4.258713
| 0
| 0.2069
| 33.7128
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
Cc1[nH]ccc1C(=O)NCC[C@@H](Nc1ccc(C#N)cn1)C(C)C
| 12.112338
| 12.112338
| 0.062265
| -0.062265
| 0.729437
| 11.791667
| 325.416
| 302.232
| 325.19026
| 126
| 0
| 0.252593
| -0.367019
| 0.367019
| 0.252593
| 1.375
| 2.166667
| 2.708333
| 16.149173
| 10.005849
| 2.150197
| -2.228057
| 2.135026
| -2.327
| 5.947722
| 0.095148
| 3.000674
| 1.878946
| 711.755505
| 17.526733
| 14.258341
| 14.258341
| 11.507239
| 8.05809
| 8.05809
| 6.099687
| 6.099687
| 3.969967
| 3.969967
| 2.442661
| 2.442661
| -2.81
| 274,597.684583
| 17.542399
| 8.157556
| 4.590796
| 141.855611
| 15.617556
| 11.887084
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 13.847474
| 37.461566
| 30.674212
| 11.126903
| 4.794537
| 11.725043
| 5.261892
| 15.284746
| 5.917906
| 33.233874
| 11.861545
| 47.413619
| 0
| 6.069221
| 10.633577
| 5.817863
| 0
| 0
| 28.461734
| 0
| 24.172756
| 41.883664
| 30.592788
| 0
| 0
| 0
| 93.6
| 0
| 4.794537
| 0
| 11.949021
| 23.589565
| 17.932612
| 0
| 30.592788
| 6.923737
| 40.51823
| 5.261892
| 0
| 0
| 19.358994
| 15.136246
| 2.084643
| 1.057037
| 7.555099
| 4.101217
| 6.706764
| 0
| 0.388889
| 24
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 1
| 0
| 4
| 3
| 6
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 5.962629
| 2
| 2.8464
| 93.6806
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
0
|
COc1ccc(CCCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCC2)c(OC)c1
| 12.117164
| 12.117164
| 0.190671
| -0.917734
| 0.667169
| 15.62963
| 374.437
| 348.229
| 374.184172
| 146
| 0
| 0.30607
| -0.496624
| 0.496624
| 0.30607
| 1.296296
| 2.037037
| 2.592593
| 16.546802
| 9.777151
| 2.394034
| -2.359497
| 2.30717
| -2.547005
| 5.839991
| -0.155215
| 2.640223
| 1.772407
| 721.572523
| 19.863597
| 16.040497
| 16.040497
| 12.924983
| 9.064699
| 9.064699
| 6.700133
| 6.700133
| 4.782306
| 4.782306
| 2.923732
| 2.923732
| -2.75
| 679,300.219625
| 20.560558
| 9.263279
| 5.361845
| 159.140883
| 19.527377
| 17.037949
| 6.103966
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 5.261892
| 0
| 6.066367
| 50.657664
| 12.487189
| 20.288816
| 23.799663
| 11.876485
| 5.261892
| 5.316789
| 0
| 57.091559
| 14.219595
| 23.762553
| 0
| 17.568245
| 14.790515
| 0
| 11.499024
| 0
| 37.738972
| 20.746759
| 11.331113
| 44.591297
| 18.199101
| 0
| 0
| 0
| 97.65
| 23.519377
| 9.589074
| 0
| 6.420822
| 37.18231
| 11.984273
| 6.923737
| 20.285962
| 12.132734
| 11.38601
| 19.47248
| 15.692849
| 0
| 24.120393
| 11.845435
| 0.181202
| 0.542021
| 7.672521
| 2.670175
| 1.517335
| 3.174735
| 0.55
| 27
| 1
| 7
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 6
| 1
| 7
| 0
| 9
| 1
| 0
| 1
| 0
| 0
| 7.054007
| 2
| 2.52068
| 98.3757
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
| 11.886772
| 11.886772
| 0.121728
| -0.930787
| 0.403959
| 12.05
| 613.959
| 600.855
| 613.806036
| 110
| 0
| 0.307528
| -0.480985
| 0.480985
| 0.307528
| 1.35
| 1.9
| 2.35
| 126.914741
| 10.126083
| 2.243919
| -2.261698
| 2.358114
| -2.36308
| 14.115514
| -0.140321
| 2.338383
| 3.330355
| 563.368796
| 15.610366
| 10.783975
| 17.25647
| 9.162479
| 5.602542
| 8.83879
| 4.285386
| 7.688516
| 2.709379
| 5.516191
| 1.571272
| 5.524814
| 0.15
| 15,208.845094
| 18.199628
| 7.424119
| 4.084964
| 157.623572
| 15.740105
| 0
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 6.923737
| 73.838979
| 20.608858
| 20.862861
| 14.695602
| 91.023869
| 0
| 0
| 5.917906
| 13.847474
| 17.178334
| 16.776914
| 0
| 0
| 10.633577
| 11.374773
| 0
| 67.772612
| 23.527769
| 9.589074
| 16.628453
| 13.847474
| 6.066367
| 0
| 0
| 0
| 83.63
| 11.887211
| 9.589074
| 0
| 12.451936
| 11.374773
| 10.710547
| 11.823647
| 6.923737
| 6.066367
| 67.772612
| 10.840195
| 2.555567
| 6.364403
| 24.379686
| 9.029274
| 7.299679
| -1.777507
| 1.884248
| 0
| 3.12465
| 0
| 0.333333
| 20
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 3
| 2
| 8
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 6.75581
| 1
| 3.1562
| 103.8322
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 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
|
1
|
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
| 12.894802
| 12.894802
| 0.120801
| -1.699205
| 0.473487
| 33.764706
| 486.566
| 458.342
| 486.1581
| 180
| 0
| 0.335434
| -0.479241
| 0.479241
| 0.335434
| 1.029412
| 1.735294
| 2.441176
| 32.133475
| 9.861788
| 2.540593
| -2.497279
| 2.416764
| -2.698314
| 7.12027
| -0.96321
| 3.252864
| 1.48792
| 1,161.518933
| 24.197942
| 18.755448
| 19.571945
| 16.209033
| 11.391131
| 12.270784
| 9.582938
| 10.499054
| 7.473846
| 8.429298
| 5.522606
| 6.363498
| -2.4
| 55,500,412.27587
| 23.346939
| 8.672719
| 3.726951
| 200.479225
| 25.162973
| 12.207933
| 17.991178
| 6.227901
| 0
| 5.969305
| 9.277568
| 4.794537
| 0
| 11.336786
| 29.838573
| 28.146437
| 24.825916
| 25.014332
| 39.235078
| 28.662441
| 0
| 0
| 0
| 49.906232
| 20.137185
| 62.852504
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 87.442642
| 15.952222
| 0
| 39.203682
| 41.285003
| 0
| 5.573105
| 0
| 124.29
| 36.613072
| 30.015184
| 0
| 10.266276
| 32.351978
| 27.140606
| 16.90989
| 0
| 36.693203
| 6.066367
| 4.736863
| 5.864707
| 1.463546
| 25.22389
| 42.358006
| 5.334906
| -1.254585
| 9.994375
| -5.619613
| 1.093845
| 1.874256
| 0.44
| 34
| 4
| 8
| 1
| 2
| 3
| 0
| 1
| 1
| 2
| 5
| 0
| 7
| 4
| 9
| 3
| 2
| 0
| 2
| 2
| 0
| 0
| 5.955336
| 5
| 1.4214
| 124.2871
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
1
|
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
| 14.519717
| 14.519717
| 0.14416
| -4.819961
| 0.549242
| 15.6875
| 464.444
| 448.316
| 464.09301
| 166
| 0
| 0.417261
| -0.35502
| 0.417261
| 0.35502
| 1.15625
| 1.78125
| 2.3125
| 32.092049
| 10.0162
| 2.504864
| -2.292137
| 2.394228
| -2.440604
| 7.805972
| -0.137399
| 2.897921
| 2.096497
| 1,187.297723
| 24.007707
| 17.042345
| 17.858842
| 14.83879
| 9.159617
| 9.567865
| 7.400287
| 7.765435
| 5.037814
| 5.402963
| 3.421382
| 3.943329
| -3.52
| 7,229,985.281548
| 23.149601
| 7.870337
| 3.665974
| 185.57322
| 10.216698
| 11.356146
| 5.112437
| 0
| 11.814359
| 6.176299
| 14.488984
| 4.390415
| 18.433137
| 0
| 0
| 62.46355
| 12.735058
| 28.446962
| 27.150735
| 40.519442
| 5.261892
| 5.316789
| 0
| 25.562698
| 16.847491
| 58.905778
| 0
| 6.069221
| 15.116608
| 28.936433
| 0
| 12.217873
| 29.513394
| 10.970836
| 17.148334
| 35.332366
| 36.398202
| 0
| 0
| 0
| 76.44
| 40.473707
| 27.150735
| 0
| 22.050661
| 6.066367
| 17.032644
| 50.063379
| 0
| 0
| 5.316789
| 17.479765
| 54.704319
| 5.383431
| 27.092828
| 11.119541
| -3.420282
| -2.145859
| 7.934432
| -4.819961
| 2.97325
| 1.344966
| 0.238095
| 32
| 1
| 6
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 4
| 1
| 11
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 5.693599
| 3
| 3.99248
| 112.5912
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)(C)OC(=O)N1CC[C@H]2CN(Cc3c[nH]c4cc(C#N)ccc34)C[C@@H]2C1
| 12.401901
| 12.401901
| 0.18581
| -0.448022
| 0.861627
| 22.857143
| 380.492
| 352.268
| 380.221226
| 148
| 0
| 0.409789
| -0.443689
| 0.443689
| 0.409789
| 1.285714
| 2.071429
| 2.821429
| 16.569954
| 9.88833
| 2.388623
| -2.349618
| 2.331068
| -2.451055
| 5.839028
| 0.013908
| 3.22467
| 1.395128
| 920.740184
| 19.888541
| 16.86488
| 16.86488
| 13.319813
| 10.025989
| 10.025989
| 9.115355
| 9.115355
| 5.818953
| 5.818953
| 4.514759
| 4.514759
| -2.52
| 2,645,429.005598
| 18.825316
| 7.138854
| 3.854942
| 165.60707
| 14.620751
| 5.601051
| 0
| 0
| 0
| 6.09324
| 4.89991
| 4.794537
| 5.261892
| 0
| 6.066367
| 56.724031
| 49.823551
| 11.632673
| 9.5314
| 16.996165
| 5.261892
| 14.783798
| 11.835812
| 39.33784
| 26.179026
| 35.522848
| 0
| 6.069221
| 0
| 4.794537
| 0
| 0
| 52.657114
| 11.281619
| 23.166925
| 38.318936
| 24.395945
| 0
| 10.902925
| 0
| 72.36
| 5.601051
| 4.794537
| 0
| 6.09324
| 17.399264
| 44.661304
| 10.949676
| 0
| 43.870223
| 22.149953
| 9.998755
| 5.551149
| 0
| 20.072737
| 10.250448
| 2.509594
| 1.158102
| 8.005617
| 2.912028
| 10.290325
| 0
| 0.545455
| 28
| 1
| 6
| 0
| 2
| 2
| 1
| 1
| 1
| 2
| 2
| 0
| 4
| 1
| 6
| 3
| 2
| 0
| 2
| 2
| 0
| 0
| 4.799685
| 4
| 3.72838
| 107.6947
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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@H](NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCCO1)c1cccc(C#N)c1
| 12.472979
| 12.472979
| 0.001205
| -0.843221
| 0.660249
| 16.612903
| 441.915
| 417.723
| 441.145534
| 162
| 0
| 0.313304
| -0.488702
| 0.488702
| 0.313304
| 1.258065
| 2.096774
| 2.83871
| 35.495692
| 10.057966
| 2.202653
| -2.230028
| 2.286642
| -2.366481
| 6.397003
| -0.136134
| 2.78783
| 1.620712
| 983.027144
| 22.216968
| 17.189858
| 17.945787
| 14.956729
| 10.118612
| 10.496577
| 7.326607
| 7.763042
| 4.958086
| 5.193183
| 3.249485
| 3.421588
| -3.08
| 9,068,979.118256
| 22.601765
| 10.801245
| 6.447544
| 185.842734
| 20.107303
| 12.356394
| 0
| 0
| 0
| 11.814359
| 9.589074
| 0
| 5.261892
| 0
| 23.733674
| 62.081489
| 11.629515
| 29.465866
| 19.0628
| 29.102686
| 5.261892
| 5.316789
| 0
| 38.332009
| 18.530553
| 58.614106
| 0
| 11.818733
| 15.37044
| 5.687386
| 5.749512
| 11.60094
| 31.13209
| 14.325937
| 11.331113
| 43.354946
| 42.464569
| 5.022633
| 0
| 0
| 100.45
| 17.8562
| 9.589074
| 0
| 6.103966
| 35.236747
| 24.825916
| 6.066367
| 43.32194
| 0
| 16.702799
| 26.336557
| 11.489719
| 6.063183
| 24.878048
| 14.618686
| 1.507189
| -1.240542
| 13.265708
| 3.060271
| 2.802183
| 0
| 0.347826
| 31
| 2
| 7
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 2
| 0
| 5
| 2
| 8
| 1
| 6
| 0
| 1
| 1
| 0
| 0
| 7.875071
| 3
| 3.97548
| 116.8824
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 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
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
|
1
|
C[C@@H](N)Cc1ccccc1
| 5.624427
| 5.624427
| 0.266111
| 0.266111
| 0.654216
| 13
| 135.21
| 122.106
| 135.104799
| 54
| 0
| 0.005086
| -0.327656
| 0.327656
| 0.005086
| 1.3
| 1.9
| 2.4
| 14.592882
| 10.090862
| 1.936975
| -2.024616
| 1.998311
| -2.169657
| 5.148525
| 0.738
| 1.881014
| 2.587287
| 179.179571
| 7.397341
| 6.248559
| 6.248559
| 4.787694
| 3.583169
| 3.583169
| 2.667007
| 2.667007
| 1.400502
| 1.400502
| 0.985878
| 0.985878
| -0.82
| 195.625462
| 7.288932
| 3.373794
| 2.193905
| 61.86612
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 18.90801
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 19.3864
| 0
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 6.420822
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 6.041841
| 0
| 6.420822
| 5.563451
| 0
| 25.122838
| 12.132734
| 5.733667
| 0
| 0
| 0
| 0
| 6.941557
| 0
| 10.564554
| 0.973056
| 2.020833
| 0
| 0.333333
| 10
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2.459136
| 1
| 1.5763
| 43.7954
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.