Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,400
| 13.078471
| 13.078471
| 0.338888
| -0.346952
| 0.392231
| 453.546
| 426.33
| 453.216475
| 172
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.794118
| 1.5
| 2.323529
| 16.172597
| 9.954798
| 2.345189
| -2.266461
| 2.378003
| -2.434034
| 6.50393
| -0.122339
| 3.525992
| 1.41745
| 1,437.788777
| 23.070339
| 18.934174
| 18.934174
| 16.70351
| 11.882798
| 11.882798
| 8.979694
| 8.979694
| 6.930667
| 6.930667
| 5.277901
| 5.277901
| -3.68
| 142,350,370.041557
| 20.893718
| 8.590432
| 3.535664
| 196.975819
| 19.767777
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 25.098312
| 78.050222
| 11.146209
| 9.589074
| 44.766418
| 0
| 25.084565
| 0
| 12.965578
| 32.723782
| 72.051527
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 58.989129
| 16.133831
| 0
| 17.547725
| 60.924624
| 0
| 32.952059
| 0
| 82.16
| 0
| 9.589074
| 0
| 11.814359
| 11.146209
| 78.622113
| 0
| 0
| 54.858257
| 31.150932
| 0
| 2.224985
| 0
| 31.781864
| 7.855354
| 4.464303
| -0.68584
| 15.965119
| 4.89605
| 6.164832
| 0
| 0.259259
| 34
| 3
| 7
| 0
| 2
| 2
| 2
| 2
| 4
| 5
| 3
| 7
| 6
| 0
| 1
| 1
| 6
| 2.9851
| 134.1271
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)CCCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
|
2,401
| 12.952874
| 12.952874
| 0.35635
| -0.356794
| 0.507119
| 398.466
| 376.29
| 398.174276
| 150
| 0
| 0.259139
| -0.349902
| 0.349902
| 0.259139
| 0.833333
| 1.4
| 2.066667
| 16.172583
| 9.954785
| 2.347219
| -2.029325
| 2.3825
| -2.223118
| 6.504072
| -0.122338
| 3.374163
| 1.805304
| 1,356.311795
| 20.827698
| 16.683097
| 16.683097
| 14.596555
| 10.0256
| 10.0256
| 7.599624
| 7.599624
| 5.758547
| 5.758547
| 4.402675
| 4.402675
| -3.64
| 12,821,837.235491
| 18.392483
| 7.001917
| 2.685167
| 173.12699
| 14.867867
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 25.098312
| 58.918868
| 11.146209
| 9.589074
| 44.766418
| 0
| 14.450988
| 12.781339
| 12.965578
| 6.544756
| 72.051527
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 27.493315
| 23.181503
| 0
| 17.547725
| 60.924624
| 0
| 32.952059
| 0
| 82.05
| 0
| 9.589074
| 0
| 11.814359
| 17.690965
| 45.898331
| 0
| 0
| 72.539395
| 9.883888
| 5.733667
| 4.094459
| 0
| 25.867213
| 4.413939
| 10.145633
| -0.713144
| 15.847769
| 4.725423
| 1.341491
| 1.943885
| 0.166667
| 30
| 3
| 6
| 0
| 1
| 1
| 2
| 2
| 4
| 5
| 2
| 6
| 5
| 0
| 0
| 0
| 5
| 3.049
| 118.4921
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN
|
2,402
| 13.259705
| 13.259705
| 0.32689
| -0.336511
| 0.495642
| 424.504
| 400.312
| 424.189926
| 160
| 0
| 0.25915
| -0.349902
| 0.349902
| 0.25915
| 0.96875
| 1.65625
| 2.4375
| 16.1726
| 9.890254
| 2.375298
| -2.244915
| 2.421893
| -2.260131
| 6.505968
| -0.122342
| 3.413354
| 1.706255
| 1,470.033801
| 21.982399
| 17.890204
| 17.890204
| 15.579719
| 11.030631
| 11.030631
| 8.789085
| 8.789085
| 7.002376
| 7.002376
| 5.482806
| 5.482806
| -3.64
| 43,521,443.280562
| 19.075957
| 6.93438
| 2.561073
| 184.851043
| 14.867867
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 37.43704
| 58.415953
| 11.146209
| 9.589074
| 44.766418
| 0
| 14.450988
| 18.699246
| 19.3864
| 6.544756
| 71.548611
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 27.493315
| 29.602324
| 5.917906
| 23.241653
| 54.72778
| 0
| 32.952059
| 0
| 82.05
| 0
| 9.589074
| 0
| 11.814359
| 23.608872
| 58.01308
| 0
| 0
| 54.209818
| 22.016622
| 5.733667
| 4.309282
| 0
| 26.402197
| 4.553618
| 11.867074
| -0.295499
| 16.126065
| 3.765733
| 1.477658
| 1.960538
| 0.230769
| 32
| 3
| 6
| 0
| 2
| 2
| 2
| 2
| 4
| 5
| 2
| 6
| 3
| 0
| 0
| 0
| 6
| 3.2213
| 125.6861
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN
|
2,403
| 9.800238
| 9.800238
| 0.237149
| -0.512623
| 0.577848
| 325.449
| 294.201
| 325.225308
| 132
| 0
| 0.118959
| -0.490849
| 0.490849
| 0.118959
| 1.043478
| 1.73913
| 2.347826
| 16.526916
| 10.201904
| 2.056849
| -2.148206
| 2.128173
| -2.346723
| 5.264104
| 0.014266
| 2.510955
| 2.19716
| 405.987542
| 17.07914
| 14.748944
| 14.748944
| 10.969234
| 8.295773
| 8.295773
| 6.143859
| 6.143859
| 3.075047
| 3.075047
| 1.837748
| 1.837748
| -1.14
| 97,254.297524
| 19.905746
| 11.404094
| 10.284559
| 139.49544
| 24.633905
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.980209
| 31.54366
| 12.586597
| 25.924612
| 19.317116
| 0
| 0
| 5.316789
| 0
| 52.551604
| 26.365402
| 29.82892
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 49.721703
| 16.080608
| 0
| 33.2584
| 24.265468
| 0
| 0
| 0
| 59.95
| 6.103966
| 5.106527
| 0
| 12.710848
| 32.407243
| 11.312963
| 0
| 0
| 51.960417
| 5.316789
| 14.210589
| 16.535999
| 0
| 0
| 12.974452
| 1.086963
| 0.750452
| 8.08511
| -0.275474
| 10.675832
| 0
| 0.666667
| 23
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 2
| 5
| 12
| 0
| 0
| 0
| 1
| 2.3659
| 91.8265
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
|
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
|
2,404
| 9.853784
| 9.853784
| 0.118922
| -0.118922
| 0.707921
| 356.057
| 350.009
| 353.884261
| 100
| 0
| 0.14768
| -0.505194
| 0.505194
| 0.14768
| 0.684211
| 1.052632
| 1.421053
| 35.499021
| 10.317574
| 2.139191
| -2.09276
| 2.453637
| -1.805122
| 7.992114
| 0.459916
| 2.31315
| 2.47292
| 590.611889
| 14.154336
| 9.123934
| 12.964147
| 8.879918
| 4.920792
| 7.249146
| 3.570772
| 6.341821
| 2.206329
| 4.281223
| 1.358815
| 3.609058
| -0.45
| 14,757.89953
| 14.948742
| 5.897404
| 3.35783
| 133.41314
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58.165645
| 24.265468
| 10.045267
| 19.836234
| 10.213055
| 58.165645
| 0
| 0
| 0
| 9.790967
| 0
| 44.356002
| 0
| 11.499024
| 0
| 0
| 11.499024
| 58.165645
| 10.213055
| 0
| 0
| 0
| 34.056435
| 20.090533
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 21.54429
| 19.836234
| 11.761885
| 24.265468
| 0
| 0
| 0
| 46.40376
| 0
| 24.44453
| 0.789136
| 20.708549
| 0
| -0.237843
| 5.90674
| 0
| 0
| 0
| 0
| 19
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 7
| 2
| 0
| 0
| 0
| 2
| 5.8626
| 80.3766
| 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
| 2
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl
|
2,405
| 11.827031
| 11.827031
| 0.004098
| -0.396699
| 0.792107
| 354.041
| 350.009
| 351.869708
| 100
| 0
| 0.043113
| -0.870692
| 0.870692
| 0.043113
| 0.684211
| 1.052632
| 1.421053
| 35.499021
| 10.317574
| 2.069541
| -2.193308
| 2.435516
| -1.963266
| 7.99206
| -0.271957
| 2.31315
| 2.47292
| 590.611889
| 14.154336
| 9.046004
| 12.886216
| 8.879918
| 4.881827
| 7.210181
| 3.531807
| 6.302855
| 2.168515
| 4.212774
| 1.34359
| 3.585879
| -0.45
| 14,757.89953
| 14.948742
| 5.897404
| 3.35783
| 133.41314
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.664668
| 24.265468
| 29.8815
| 0
| 10.213055
| 58.165645
| 0
| 0
| 0
| 9.790967
| 0
| 44.356002
| 0
| 11.499024
| 10.213055
| 0
| 11.499024
| 58.165645
| 0
| 0
| 0
| 0
| 34.056435
| 20.090533
| 0
| 0
| 46.12
| 11.499024
| 10.213055
| 0
| 19.836234
| 10.045267
| 11.761885
| 24.265468
| 0
| 0
| 0
| 46.40376
| 0
| 24.076474
| 0.486914
| 24.271188
| 0
| -0.793399
| 5.569934
| 0
| 0
| 0
| 0
| 19
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 0
| 7
| 2
| 0
| 0
| 0
| 2
| 4.5986
| 75.939
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl
|
2,406
| 12.732909
| 12.732909
| 0.324915
| -1.561981
| 0.879442
| 312.756
| 299.652
| 312.066555
| 110
| 0
| 0.20393
| -0.374083
| 0.374083
| 0.20393
| 1.181818
| 1.954545
| 2.727273
| 35.495691
| 9.875009
| 2.518346
| -2.292725
| 2.395289
| -2.483165
| 6.326454
| 0.060188
| 2.87634
| 1.880486
| 803.561166
| 15.319626
| 11.660869
| 12.416798
| 10.593172
| 7.079639
| 7.457603
| 5.523467
| 5.959902
| 4.19588
| 4.430977
| 3.066315
| 3.238418
| -2.17
| 179,690.741874
| 13.489987
| 4.662935
| 1.809499
| 132.215724
| 10.006437
| 5.83562
| 5.601051
| 5.783245
| 0
| 0
| 4.794537
| 4.992405
| 0
| 0
| 29.800041
| 30.331835
| 29.239049
| 5.687386
| 9.901065
| 34.594577
| 0
| 0
| 4.992405
| 12.021872
| 11.444666
| 59.117021
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.60094
| 28.871199
| 0
| 0
| 16.77881
| 53.523341
| 5.022633
| 0
| 0
| 52.9
| 5.601051
| 9.901065
| 0
| 5.783245
| 35.074669
| 5.687386
| 0
| 18.199101
| 35.231745
| 4.992405
| 11.60094
| 0
| 5.962094
| 19.172751
| 11.348921
| 0.292609
| 0.075883
| 14.635518
| 0.324915
| 0.54842
| 0
| 0.176471
| 22
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 5
| 1
| 0
| 1
| 1
| 4
| 3.2077
| 86.2323
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(C2=NC3=C(C=C(C=C3)Cl)C(=O)C21O)C4=CC=CC=C4
|
2,407
| 12.704008
| 12.704008
| 0.21099
| -1.478228
| 0.853178
| 296.37
| 276.21
| 296.152478
| 114
| 0
| 0.19957
| -0.374103
| 0.374103
| 0.19957
| 1.363636
| 2.090909
| 2.772727
| 16.302975
| 9.872542
| 2.514884
| -2.295755
| 2.341793
| -2.503576
| 6.25475
| -0.126968
| 2.894122
| 1.981248
| 688.298524
| 15.742276
| 12.912661
| 12.912661
| 10.558697
| 7.542173
| 7.542173
| 5.768688
| 5.768688
| 4.314364
| 4.314364
| 2.971936
| 2.971936
| -2.2
| 136,023.731035
| 14.725427
| 5.536689
| 2.293754
| 130.030752
| 10.006437
| 5.83562
| 11.384296
| 0
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 35.924246
| 25.980209
| 24.226069
| 6.544756
| 9.901065
| 17.306251
| 0
| 0
| 4.992405
| 25.869347
| 17.989423
| 53.630085
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 35.415956
| 4.794537
| 0
| 20.268296
| 58.622489
| 0
| 0
| 0
| 52.9
| 5.601051
| 9.901065
| 0
| 5.783245
| 30.919059
| 11.260491
| 0
| 0
| 61.23126
| 4.992405
| 0
| 0
| 0
| 19.162137
| 10.885003
| 1.065581
| 0.274178
| 9.763619
| 4.14487
| 4.787947
| 0
| 0.333333
| 22
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 4
| 2
| 0
| 1
| 1
| 3
| 2.5016
| 88.1778
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=C(C)C=C1CN=C2C(C1=O)(CCN2C3=CC=CC=C3)O
|
2,408
| 15.121277
| 15.121277
| 0.036956
| -2.200947
| 0.022249
| 1,313.35
| 1,240.774
| 1,312.44485
| 496
| 0
| 0.404462
| -0.476487
| 0.476487
| 0.404462
| 0.8
| 1.477778
| 2.077778
| 32.13474
| 9.957564
| 2.535477
| -2.466643
| 2.34656
| -2.654065
| 7.138978
| -0.371842
| 0.948395
| 1.306869
| 3,144.940451
| 66.5836
| 48.293163
| 49.926156
| 42.450722
| 27.357342
| 29.116647
| 20.825078
| 22.625834
| 14.253709
| 16.027105
| 9.139233
| 10.749951
| -7.65
| 504,517,336,003,473,050,000
| 71.425436
| 31.881414
| 17.850628
| 517.13878
| 129.87932
| 88.95316
| 24.377948
| 29.535899
| 5.90718
| 12.062545
| 28.767223
| 34.508967
| 0
| 22.673572
| 6.923737
| 20.771212
| 42.254733
| 72.690841
| 107.999359
| 75.997058
| 0
| 56.487814
| 28.852576
| 150.46948
| 32.036944
| 56.761553
| 0
| 10.701552
| 55.25228
| 10.6124
| 0
| 22.673572
| 247.458599
| 54.077822
| 12.841643
| 82.404178
| 23.284289
| 0
| 10.701552
| 0
| 635.27
| 188.684931
| 79.520507
| 4.794537
| 48.103909
| 15.709175
| 23.86095
| 44.411797
| 5.380063
| 0
| 56.487814
| 52.352652
| 28.639948
| 2.291828
| 128.196397
| 113.462534
| 27.453618
| -9.677729
| -7.878589
| -25.203996
| 2.549321
| 0
| 0.58
| 90
| 25
| 38
| 0
| 2
| 2
| 0
| 4
| 4
| 31
| 20
| 40
| 31
| 0
| 2
| 2
| 6
| -8.00318
| 304.7064
| 0
| 8
| 8
| 1
| 1
| 6
| 1
| 0
| 1
| 1
| 8
| 7
| 0
| 0
| 0
| 5
| 6
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
|
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)O)O
|
2,409
| 15.184797
| 15.184797
| 0.004227
| -2.197508
| 0.015029
| 1,416.584
| 1,330.904
| 1,415.526806
| 534
| 0
| 0.404462
| -0.440526
| 0.440526
| 0.404462
| 0.78125
| 1.46875
| 2.09375
| 32.215669
| 9.957564
| 2.535907
| -2.466643
| 2.348037
| -2.654065
| 8.153433
| -0.371842
| 0.93212
| 1.261377
| 3,280.54413
| 70.989377
| 52.914483
| 55.441904
| 45.344569
| 29.947943
| 34.128559
| 22.932655
| 27.339964
| 15.334891
| 18.318942
| 9.833058
| 12.240567
| -7.3
| 457,458,642,490,710,600,000,000
| 77.704045
| 35.799593
| 20.627055
| 558.810272
| 130.089581
| 94.647088
| 18.68402
| 29.535899
| 11.814359
| 6.09324
| 44.456741
| 29.71443
| 0
| 22.673572
| 6.923737
| 45.456425
| 48.799489
| 72.690841
| 102.892831
| 86.829913
| 0
| 61.804603
| 28.852576
| 156.890302
| 56.846093
| 56.761553
| 0
| 10.701552
| 60.569069
| 10.6124
| 0
| 33.568553
| 267.099094
| 54.077822
| 12.841643
| 88.825
| 23.284289
| 0
| 10.701552
| 0
| 627.07
| 182.715626
| 74.413979
| 4.794537
| 64.90607
| 22.253932
| 24.697839
| 50.368521
| 10.760126
| 0
| 74.316141
| 52.352652
| 28.732665
| 2.52733
| 130.657775
| 108.186228
| 28.075938
| -7.644567
| -7.844639
| -19.891918
| 3.18794
| -0.079345
| 0.618182
| 96
| 25
| 38
| 0
| 2
| 2
| 0
| 4
| 4
| 31
| 21
| 41
| 35
| 0
| 2
| 2
| 6
| -7.32068
| 340.3983
| 0
| 8
| 8
| 1
| 0
| 6
| 1
| 0
| 0
| 0
| 8
| 8
| 0
| 0
| 0
| 5
| 7
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 8
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
|
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCS(C)C)O
|
2,410
| 15.190209
| 15.190209
| 0.017545
| -2.203551
| 0.011421
| 1,425.53
| 1,340.858
| 1,424.556132
| 542
| 0
| 0.404462
| -0.440526
| 0.440526
| 0.404462
| 0.765306
| 1.459184
| 2.091837
| 32.134741
| 9.957564
| 2.535993
| -2.466643
| 2.347487
| -2.654065
| 7.139093
| -0.371842
| 0.881201
| 1.243566
| 3,384.57093
| 72.403591
| 53.276291
| 54.909284
| 46.344569
| 30.354473
| 32.113779
| 22.789519
| 24.590276
| 15.432055
| 17.205451
| 9.882733
| 11.499672
| -8.38
| 801,929,367,724,927,200,000,000
| 78.61448
| 36.45102
| 21.074625
| 565.294223
| 141.556916
| 94.647088
| 24.643574
| 29.535899
| 11.814359
| 6.09324
| 38.554165
| 29.71443
| 0
| 22.673572
| 6.923737
| 33.612855
| 55.344246
| 72.690841
| 102.892831
| 81.894487
| 0
| 61.804603
| 45.312316
| 163.311123
| 45.126457
| 56.761553
| 0
| 10.701552
| 72.036404
| 10.6124
| 0
| 22.673572
| 261.339013
| 54.077822
| 12.841643
| 95.245822
| 28.276694
| 0
| 10.701552
| 0
| 691.47
| 182.715626
| 74.413979
| 4.794537
| 59.970643
| 41.640331
| 12.524164
| 50.368521
| 10.760126
| 0
| 66.797007
| 63.819987
| 28.721738
| 2.458726
| 134.550795
| 107.928005
| 38.621192
| -8.849915
| -7.890937
| -23.926374
| 3.386769
| 0
| 0.6
| 98
| 29
| 41
| 0
| 2
| 2
| 0
| 4
| 4
| 32
| 22
| 43
| 36
| 0
| 2
| 2
| 6
| -8.91798
| 339.9911
| 0
| 8
| 8
| 1
| 0
| 6
| 1
| 0
| 0
| 0
| 8
| 8
| 0
| 0
| 1
| 6
| 7
| 7
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 0
|
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O
|
2,411
| 12.654241
| 12.654241
| 0.173246
| -0.305856
| 0.798242
| 281.38
| 266.26
| 281.087435
| 100
| 0
| 0.255452
| -0.314876
| 0.314876
| 0.255452
| 1.15
| 2
| 2.85
| 32.166777
| 9.957565
| 2.535678
| -2.323078
| 2.546085
| -2.372345
| 8.002525
| 0.075239
| 2.999256
| 2.012989
| 711.641121
| 13.742276
| 11.296726
| 12.113222
| 9.732017
| 6.859082
| 7.844681
| 5.364334
| 6.65208
| 4.183017
| 5.663492
| 3.348717
| 4.875158
| -1.74
| 83,547.279171
| 12.03527
| 4.125128
| 1.386407
| 122.346011
| 4.89991
| 4.870957
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 11.761885
| 48.028021
| 18.553556
| 23.424513
| 0
| 4.794537
| 17.669065
| 0
| 4.89991
| 0
| 11.794694
| 12.29761
| 70.784743
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 23.104699
| 4.870957
| 6.923737
| 27.048343
| 48.530937
| 0
| 0
| 0
| 20.31
| 0
| 4.794537
| 0
| 10.778137
| 0
| 23.424513
| 11.126903
| 0
| 34.860896
| 37.255573
| 0
| 0
| 1.87375
| 14.387181
| 0
| 4.471075
| 1.16731
| 16.587889
| 0
| 2.929462
| 0
| 0.235294
| 20
| 0
| 2
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 0
| 3
| 1
| 0
| 1
| 1
| 4
| 3.39872
| 81.8955
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=CC=C1)C23C4=CC=CC=C4C(=O)N2CCS3
|
2,412
| 12.992326
| 12.992326
| 0.106618
| -0.645046
| 0.796522
| 325.389
| 310.269
| 325.077264
| 116
| 0
| 0.329036
| -0.467456
| 0.467456
| 0.329036
| 1.173913
| 1.869565
| 2.608696
| 32.166778
| 9.965087
| 2.594923
| -2.339015
| 2.567254
| -2.468099
| 8.003322
| -0.144902
| 3.120064
| 1.961485
| 791.863524
| 16.026733
| 12.560816
| 13.377313
| 11.197543
| 7.40379
| 8.389388
| 5.580744
| 6.793575
| 4.480702
| 6.033193
| 3.501476
| 5.171188
| -2.27
| 365,534.227476
| 14.33039
| 5.130513
| 1.798144
| 137.986021
| 9.636773
| 10.912798
| 0
| 0
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 11.761885
| 48.530937
| 11.629819
| 16.879757
| 7.109798
| 14.325937
| 23.63837
| 0
| 4.89991
| 0
| 10.912798
| 12.862651
| 71.287658
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 35.680887
| 14.402357
| 0
| 21.484892
| 54.597304
| 0
| 0
| 0
| 46.61
| 10.912798
| 9.589074
| 0
| 11.876485
| 11.316305
| 11.126903
| 7.109798
| 16.661795
| 54.597304
| 0
| 4.736863
| 4.924208
| 1.616019
| 26.242634
| 0
| 2.62478
| 0.058402
| 16.919663
| 0
| 0
| 1.364293
| 0.222222
| 23
| 0
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 0
| 5
| 2
| 0
| 1
| 1
| 4
| 2.6319
| 88.0955
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)C1CSC2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4
|
2,413
| 13.324431
| 13.324431
| 0.029826
| -0.162588
| 0.637832
| 426.9
| 403.716
| 426.134635
| 156
| 0
| 0.262092
| -0.496743
| 0.496743
| 0.262092
| 1.1
| 1.8
| 2.466667
| 35.495692
| 10.065756
| 2.242289
| -2.265297
| 2.308558
| -2.410643
| 6.302444
| -0.134013
| 3.04535
| 1.787154
| 1,098.58375
| 21.250348
| 16.982371
| 17.7383
| 14.490402
| 9.830344
| 10.208308
| 7.264435
| 7.700871
| 5.527944
| 5.77992
| 3.871561
| 3.997549
| -2.83
| 8,360,680.151869
| 20.443086
| 8.497973
| 3.8043
| 179.481176
| 14.373636
| 5.749512
| 0
| 5.90718
| 5.90718
| 0
| 14.156174
| 0
| 0
| 0
| 11.60094
| 54.951758
| 34.75575
| 32.261084
| 19.0628
| 34.318224
| 0
| 9.467009
| 0
| 13.344559
| 33.413074
| 64.308034
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 54.694443
| 15.952222
| 6.923737
| 21.615368
| 42.464569
| 5.022633
| 10.902925
| 0
| 60.77
| 0
| 9.589074
| 0
| 18.235181
| 42.638873
| 22.160304
| 0
| 35.942365
| 30.022748
| 0
| 21.074666
| 12.400585
| 5.974257
| 28.071966
| 1.414761
| 2.862796
| 0.546556
| 12.369088
| 0.21865
| 4.152812
| 1.599642
| 0.304348
| 30
| 0
| 6
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 0
| 7
| 4
| 0
| 1
| 1
| 4
| 3.70152
| 115.5105
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 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
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4
|
2,414
| 13.115631
| 13.115631
| 0.007789
| -4.055505
| 0.157327
| 504.613
| 472.357
| 504.215489
| 190
| 0
| 0.24294
| -0.394162
| 0.394162
| 0.24294
| 1.171429
| 1.914286
| 2.628571
| 32.233273
| 10.129501
| 2.347952
| -2.283909
| 2.208604
| -2.530824
| 7.891734
| -0.134805
| 3.314116
| 1.599116
| 1,181.892403
| 25.424074
| 19.390589
| 20.207086
| 16.707546
| 11.455862
| 12.939025
| 8.407306
| 10.121286
| 5.860711
| 7.330067
| 4.061689
| 5.277003
| -3.22
| 57,557,317.732607
| 26.385895
| 11.957096
| 7.134087
| 204.1642
| 26.790561
| 6.041841
| 5.959555
| 21.837651
| 0
| 0
| 14.581479
| 8.417797
| 4.722095
| 0
| 30.331835
| 42.167647
| 32.096932
| 11.502365
| 23.113399
| 38.569654
| 0
| 14.938793
| 16.45974
| 42.662452
| 26.241151
| 42.464569
| 0
| 0
| 21.506218
| 0
| 0
| 0
| 74.522981
| 19.612366
| 0
| 25.683286
| 52.352458
| 0
| 10.772448
| 0
| 180.21
| 28.579194
| 23.113399
| 0
| 35.769637
| 32.351978
| 10.772448
| 17.032644
| 12.132734
| 18.199101
| 15.031288
| 11.467335
| 28.247375
| 0
| 30.555961
| 14.265318
| 10.505298
| -0.743173
| 10.39513
| 2.101574
| 0.311355
| -4.055505
| 0.434783
| 35
| 7
| 11
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 5
| 12
| 11
| 0
| 1
| 1
| 3
| -0.3602
| 132.7988
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1CC(N(C1)C(=O)C(CO)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CNC(=O)CCCN=C(N)N
|
2,415
| 13.254793
| 13.254793
| 0.009048
| -4.067075
| 0.239673
| 530.651
| 496.379
| 530.231139
| 200
| 0
| 0.24294
| -0.394162
| 0.394162
| 0.24294
| 1.108108
| 1.837838
| 2.567568
| 32.233273
| 9.969738
| 2.356466
| -2.327727
| 2.217329
| -2.538945
| 7.891736
| -0.135168
| 3.38036
| 1.380563
| 1,269.205608
| 26.578775
| 20.597696
| 21.414193
| 17.690709
| 12.485033
| 13.968196
| 9.608648
| 11.322629
| 7.114312
| 8.583668
| 5.066581
| 6.281895
| -3.22
| 206,934,904.708815
| 26.832065
| 11.446564
| 6.199049
| 216.098224
| 25.956803
| 6.041841
| 5.959555
| 21.837651
| 0
| 0
| 14.998358
| 8.417797
| 4.722095
| 0
| 30.331835
| 48.588469
| 32.220866
| 17.420271
| 23.113399
| 38.569654
| 5.409284
| 19.838703
| 11.651574
| 42.662452
| 32.785908
| 42.464569
| 0
| 0
| 15.772551
| 0
| 0
| 0
| 85.967647
| 19.612366
| 11.32719
| 25.683286
| 47.360053
| 0
| 10.772448
| 0
| 168.92
| 28.579194
| 23.113399
| 0
| 35.266721
| 38.896734
| 17.19327
| 17.032644
| 17.032644
| 18.199101
| 10.038883
| 11.142951
| 28.42468
| 0
| 29.214681
| 22.059068
| 5.565507
| -1.015363
| 10.403985
| 2.835838
| 0.995345
| -4.067075
| 0.48
| 37
| 6
| 11
| 0
| 2
| 2
| 2
| 0
| 2
| 6
| 5
| 12
| 8
| 0
| 2
| 2
| 4
| 0.19167
| 139.0991
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 3
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CN(C1)C(=N)N)C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
|
2,416
| 14.089065
| 14.089065
| 0.019454
| -1.47251
| 0.704196
| 399.462
| 373.254
| 399.184587
| 154
| 0
| 0.335288
| -0.477638
| 0.477638
| 0.335288
| 1
| 1.62069
| 2.206897
| 19.142214
| 9.62635
| 2.371587
| -2.417584
| 2.458728
| -2.338754
| 5.953577
| -0.123846
| 2.656918
| 1.86417
| 980.838282
| 21.560113
| 17.044554
| 17.044554
| 13.420358
| 9.589561
| 9.589561
| 8.964353
| 8.964353
| 5.914868
| 5.914868
| 3.878346
| 3.878346
| -2.73
| 1,755,252.823994
| 20.990314
| 7.26313
| 4.030027
| 169.123939
| 15.529843
| 5.817221
| 6.103966
| 0
| 5.90718
| 5.969305
| 4.794537
| 9.184952
| 0
| 0
| 45.89405
| 58.56108
| 0
| 11.250838
| 24.192544
| 17.563871
| 0
| 0
| 0
| 57.470539
| 5.316789
| 64.469229
| 0
| 0
| 5.316789
| 10.077801
| 0
| 0
| 22.08954
| 15.624518
| 5.817221
| 73.688902
| 36.398202
| 0
| 0
| 0
| 86.63
| 23.797672
| 19.086017
| 0
| 22.080819
| 5.563451
| 24.471462
| 17.696186
| 6.066367
| 12.132734
| 33.011737
| 5.106527
| 14.089065
| 0
| 23.398098
| 21.793011
| 2.296936
| -2.916681
| 8.74745
| 0.583922
| 8.674866
| 0
| 0.391304
| 29
| 3
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 3
| 4.545
| 108.6768
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C
|
2,417
| 12.61065
| 12.61065
| 0.008897
| -0.008897
| 0.729327
| 385.508
| 354.26
| 385.236542
| 152
| 0
| 0.22928
| -0.494586
| 0.494586
| 0.22928
| 0.928571
| 1.571429
| 2.214286
| 16.466533
| 9.761102
| 2.444375
| -2.394793
| 2.46377
| -2.520286
| 5.981607
| -0.15316
| 3.147303
| 1.275053
| 701.492092
| 19.562267
| 16.861068
| 16.861068
| 13.600085
| 10.537478
| 10.537478
| 8.500313
| 8.500313
| 6.756755
| 6.756755
| 5.106821
| 5.106821
| -2.08
| 3,589,662.173819
| 19.245735
| 8.113866
| 3.878472
| 166.969074
| 9.636773
| 5.749512
| 0
| 11.814359
| 0
| 0
| 19.388894
| 0
| 0
| 0
| 24.974377
| 30.389368
| 52.110182
| 12.797184
| 14.325937
| 17.501746
| 0
| 9.799819
| 5.41499
| 38.52493
| 51.278246
| 24.265468
| 0
| 5.749512
| 9.636773
| 5.687386
| 5.749512
| 0
| 67.992515
| 9.589074
| 5.41499
| 38.52493
| 24.265468
| 0
| 0
| 0
| 53.09
| 0
| 9.589074
| 0
| 17.22935
| 19.3864
| 69.843967
| 4.89991
| 7.109798
| 18.199101
| 15.866187
| 4.736863
| 5.478588
| 0
| 31.442502
| 0
| 1.123416
| 0.998072
| 8.111771
| 5.556717
| 4.999819
| 1.705782
| 0.636364
| 28
| 0
| 6
| 1
| 2
| 3
| 1
| 0
| 1
| 5
| 0
| 6
| 5
| 1
| 2
| 3
| 4
| 2.5266
| 108.502
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O
|
2,418
| 10.261737
| 10.261737
| 0.343938
| -0.343938
| 0.686605
| 192.218
| 180.122
| 192.089878
| 74
| 0
| 0.114054
| -0.150165
| 0.150165
| 0.114054
| 0.857143
| 1.142857
| 1.357143
| 16.254142
| 10.036769
| 2.070879
| -2.055388
| 2.206037
| -1.915017
| 5.261566
| 0.792777
| 2.268456
| 2.877896
| 288.398813
| 10.552042
| 8.175025
| 8.175025
| 6.685071
| 4.434964
| 4.434964
| 3.229432
| 3.229432
| 2.217504
| 2.217504
| 1.17476
| 1.17476
| -1.58
| 1,533.476531
| 10.500515
| 4.598913
| 2.217472
| 82.280636
| 0
| 12.083682
| 0
| 0
| 0
| 0
| 0
| 0
| 9.81413
| 0
| 34.619232
| 24.974377
| 0
| 0
| 0
| 0
| 0
| 0
| 10.353764
| 25.931156
| 0
| 45.206502
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.81413
| 37.058059
| 34.619232
| 0
| 0
| 0
| 58.86
| 0
| 9.81413
| 0
| 12.083682
| 0
| 11.126903
| 0
| 38.112943
| 0
| 10.353764
| 0
| 0
| 0
| 20.523474
| 5.836438
| 1.697868
| 0
| 6.491012
| 0
| 3.451208
| 0
| 0.4
| 14
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 3.3414
| 54.862
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=C(C=C1)C(C)N=O)N=O
|
2,419
| 11.151556
| 11.151556
| 0.313025
| -0.633748
| 0.396305
| 310.266
| 296.154
| 310.091334
| 118
| 0
| 0.327137
| -0.467633
| 0.467633
| 0.327137
| 0.863636
| 1.181818
| 1.409091
| 16.528531
| 10.236752
| 2.151895
| -2.164969
| 2.210616
| -2.259669
| 5.766149
| -0.139411
| 2.567096
| 2.872162
| 498.052392
| 16.535169
| 11.961959
| 11.961959
| 10.548774
| 6.006285
| 6.006285
| 3.947261
| 3.947261
| 2.655993
| 2.655993
| 1.505043
| 1.505043
| -3.04
| 69,178.105044
| 17.012743
| 8.292183
| 4.507022
| 125.020594
| 9.473726
| 13.089513
| 0
| 0
| 0
| 11.938611
| 9.589074
| 10.017825
| 0
| 9.81413
| 0
| 24.265468
| 0
| 36.166137
| 19.0628
| 23.313383
| 0
| 0
| 10.571769
| 0
| 37.326933
| 34.079599
| 0
| 0
| 10.017825
| 11.374773
| 0
| 0
| 39.247718
| 19.0628
| 9.81413
| 0
| 34.837238
| 0
| 0
| 0
| 117.94
| 11.938611
| 19.403205
| 0
| 13.089513
| 11.374773
| 10.017825
| 38.485063
| 0
| 0
| 20.045495
| 0
| 8.888092
| 0
| 43.791606
| 7.191364
| 0.62605
| -1.267495
| 5.758462
| 0
| -0.700095
| 2.378684
| 0.333333
| 22
| 0
| 10
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 0
| 10
| 8
| 0
| 0
| 0
| 1
| 1.0082
| 76.756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
COC(=O)CN(C1=CC=C(C=C1)N(CC(=O)OC)N=O)N=O
|
2,420
| 8.957473
| 8.957473
| 0.137188
| 0.137188
| 0.546616
| 340.431
| 316.239
| 340.201159
| 132
| 0
| 0.226287
| -0.396307
| 0.396307
| 0.226287
| 1.12
| 1.92
| 2.64
| 16.250037
| 10.202223
| 2.14266
| -2.116715
| 2.23368
| -2.106563
| 5.839555
| 0.292293
| 3.049814
| 1.905845
| 815.049284
| 17.648054
| 14.605947
| 14.605947
| 12.185872
| 8.55851
| 8.55851
| 6.15671
| 6.15671
| 3.898549
| 3.898549
| 2.557643
| 2.557643
| -2.67
| 691,673.435374
| 17.162724
| 7.935878
| 4.055637
| 146.696791
| 20.307204
| 0
| 16.981741
| 5.948339
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 30.331835
| 25.831748
| 25.738236
| 6.32732
| 5.106527
| 22.93008
| 0
| 19.519035
| 0
| 32.854893
| 23.785216
| 42.222607
| 0
| 0
| 10.633577
| 11.766202
| 0
| 0
| 37.777201
| 6.544756
| 0
| 31.873588
| 36.659155
| 0
| 11.163878
| 0
| 87.89
| 0
| 0
| 0
| 12.648723
| 31.276536
| 11.163878
| 5.563451
| 6.32732
| 22.766201
| 51.565721
| 5.106527
| 2.029696
| 0
| 13.667534
| 15.497062
| 2.733096
| 1.248762
| 10.42409
| 2.451221
| 5.615207
| 0
| 0.388889
| 25
| 3
| 7
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 3
| 7
| 8
| 0
| 0
| 0
| 3
| 2.8136
| 99.6692
| 0
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
|
CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3
|
2,421
| 10.854503
| 10.854503
| 0.114544
| -1.159912
| 0.101466
| 486.605
| 448.301
| 486.261754
| 192
| 0
| 0.330766
| -0.480986
| 0.480986
| 0.330766
| 0.885714
| 1.542857
| 2.142857
| 16.47478
| 10.03681
| 2.06902
| -2.130252
| 2.123225
| -2.102539
| 5.857678
| -0.135923
| 2.779696
| 4.405541
| 898.266581
| 26.639617
| 21.015721
| 21.015721
| 16.560657
| 11.476474
| 11.476474
| 8.13073
| 8.13073
| 4.936976
| 4.936976
| 2.837489
| 2.837489
| -3.45
| 16,755,964.642298
| 31.55
| 18.919354
| 17.660523
| 207.74628
| 20.056445
| 0
| 0
| 0
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 0
| 67.683938
| 56.594876
| 18.758922
| 12.524788
| 34.440057
| 17.907916
| 0
| 0
| 5.917906
| 58.979286
| 7.109798
| 83.555535
| 0
| 0
| 0
| 0
| 0
| 0
| 46.441262
| 19.120475
| 5.917906
| 52.87532
| 83.555535
| 0
| 0
| 0
| 121.13
| 17.907916
| 14.383612
| 0
| 29.588903
| 6.420822
| 30.91159
| 0
| 32.261595
| 38.151555
| 18.22806
| 20.056445
| 5.470693
| 0
| 32.439721
| 26.566639
| 1.481039
| -3.006899
| 0
| 22.641506
| 5.444834
| 1.629133
| 0.392857
| 35
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 17
| 0
| 0
| 0
| 0
| 5.8856
| 138.1104
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O
|
2,422
| 12.551628
| 12.551628
| 0.032571
| -0.26666
| 0.56752
| 378.516
| 348.276
| 378.230728
| 148
| 0
| 0.337941
| -0.457415
| 0.457415
| 0.337941
| 1.107143
| 1.857143
| 2.571429
| 16.543734
| 10.016063
| 2.192473
| -2.253122
| 2.217727
| -2.419712
| 5.890364
| 0.026916
| 3.042932
| 1.713871
| 922.678186
| 20.148054
| 17.21132
| 17.21132
| 13.315482
| 9.899605
| 9.899605
| 8.393641
| 8.393641
| 4.768016
| 4.768016
| 3.308306
| 3.308306
| -2.59
| 1,955,777.488381
| 20.152186
| 8.613065
| 5.458358
| 166.853673
| 15.03763
| 6.103966
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 70.365512
| 28.680535
| 5.563451
| 9.5314
| 16.87223
| 0
| 10.300767
| 0
| 52.179484
| 6.544756
| 71.418135
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 29.140932
| 11.157685
| 6.923737
| 48.807401
| 54.597304
| 0
| 10.902925
| 0
| 54.12
| 0
| 4.794537
| 0
| 17.612197
| 12.108208
| 24.052272
| 10.949676
| 12.132734
| 18.199101
| 62.261184
| 4.736863
| 5.861718
| 0
| 15.93916
| 4.720094
| 4.142929
| -0.26666
| 17.702828
| 1.430818
| 9.052446
| 0
| 0.375
| 28
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 2
| 4
| 7
| 0
| 0
| 0
| 3
| 5.02262
| 114.7579
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=CC=C2N1)CCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3
|
2,423
| 13.528741
| 13.528741
| 0.035559
| -1.736354
| 0.108196
| 617.144
| 584.888
| 615.07509
| 192
| 0
| 0.474955
| -0.425736
| 0.474955
| 0.425736
| 1.142857
| 1.857143
| 2.485714
| 79.934453
| 9.76461
| 2.388805
| -2.298277
| 2.212076
| -2.564557
| 9.242614
| -0.141126
| 3.31151
| 2.124945
| 845.805351
| 25.794318
| 19.445377
| 22.61737
| 16.722453
| 11.746007
| 13.577358
| 8.555505
| 11.99491
| 5.86374
| 6.779416
| 4.045804
| 4.57447
| -1.755065
| 44,610,784.064357
| 29.475135
| 15.377326
| 10.02417
| 222.351401
| 30.376069
| 18.369842
| 0
| 17.721539
| 0
| 7.118392
| 14.383612
| 0
| 0
| 0
| 62.191723
| 37.66756
| 25.807221
| 9.677635
| 29.226194
| 62.98598
| 0
| 15.533487
| 0
| 73.127889
| 6.544756
| 35.895287
| 0
| 0
| 10.633577
| 0
| 0
| 31.859888
| 74.38012
| 25.59897
| 0
| 50.509203
| 30.331835
| 0
| 0
| 0
| 136.04
| 31.050446
| 29.226194
| 0
| 34.813266
| 38.648865
| 11.849612
| 4.89991
| 0
| 30.331835
| 42.493465
| 0
| -0.035559
| 6.663068
| 51.038867
| 24.836406
| 0.862784
| -2.026001
| 7.64761
| 3.720963
| 0.361549
| -1.736354
| 0.565217
| 35
| 4
| 9
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 4
| 12
| 14
| 0
| 1
| 1
| 2
| 1.467
| 139.725
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)CCCC=O)(O)O
|
2,424
| 5.85647
| 5.85647
| 0.518141
| 0.518141
| 0.627395
| 330.189
| 318.093
| 329.027607
| 100
| 0
| 0.141264
| -0.397041
| 0.397041
| 0.141264
| 1
| 1.8
| 2.6
| 79.918731
| 10.152826
| 2.067036
| -2.097243
| 2.283435
| -1.990418
| 9.103013
| 1.218112
| 2.409924
| 2.094736
| 787.616316
| 14.11252
| 10.468544
| 12.054541
| 9.63103
| 5.956012
| 6.74901
| 4.355897
| 5.271573
| 2.927479
| 3.420731
| 1.938544
| 2.337782
| -2.34
| 43,395.505087
| 12.681589
| 4.974004
| 2.373007
| 123.706649
| 16.784124
| 12.145183
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 21.996311
| 30.331835
| 15.54633
| 16.891473
| 0
| 49.71289
| 0
| 9.967957
| 0
| 0
| 16.784124
| 47.198242
| 0
| 0
| 16.784124
| 22.880022
| 0
| 15.929944
| 9.967957
| 0
| 0
| 0
| 47.198242
| 0
| 10.902925
| 0
| 89.85
| 0
| 0
| 0
| 0
| 17.192635
| 21.063031
| 6.32732
| 12.132734
| 24.265468
| 31.21469
| 11.467335
| 0.990389
| 3.437097
| 8.475772
| 4.089504
| 14.368771
| 0.694259
| 11.362579
| 1.498295
| 0
| 0
| 0
| 20
| 5
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 3
| 6
| 2
| 0
| 0
| 0
| 3
| 3.3003
| 85.7875
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)Br)NC2=NC=NC3=CC(=C(C=C32)N)N
|
2,425
| 4.402768
| 4.402768
| 0.773753
| 0.773753
| 0.590737
| 354.211
| 342.115
| 353.027607
| 108
| 0
| 0.141266
| -0.339582
| 0.339582
| 0.141266
| 1.045455
| 1.954545
| 2.818182
| 79.918731
| 10.169299
| 2.083108
| -2.08579
| 2.271689
| -1.960508
| 9.103014
| 0.947695
| 2.86744
| 1.880655
| 992.339603
| 15.104084
| 11.785621
| 13.371618
| 10.70351
| 6.789486
| 7.582485
| 5.071169
| 5.986845
| 3.569025
| 4.062276
| 2.480095
| 2.879333
| -2.47
| 196,826.829659
| 13.210848
| 5.064915
| 2.212389
| 134.712254
| 9.883888
| 12.145183
| 0
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 21.996311
| 30.331835
| 22.594002
| 22.877422
| 0
| 49.371519
| 0
| 19.519035
| 7.047672
| 0
| 5.316789
| 53.525562
| 0
| 0
| 5.316789
| 11.505249
| 0
| 15.929944
| 19.519035
| 7.047672
| 0
| 0
| 53.525562
| 0
| 21.936326
| 0
| 55.63
| 0
| 0
| 0
| 0
| 0
| 37.914295
| 0
| 12.65464
| 48.012974
| 36.198668
| 0
| 3.001063
| 3.475033
| 13.146501
| 4.296022
| 3.847951
| 0.773753
| 12.02292
| 3.378212
| 0
| 1.975212
| 0.0625
| 22
| 1
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 5
| 1
| 6
| 2
| 0
| 0
| 0
| 4
| 4.0226
| 91.2347
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=NC2=C1C=C3C(=C2)C(=NC=N3)NC4=CC(=CC=C4)Br
|
2,426
| 4.351196
| 4.351196
| 0.772778
| 0.772778
| 0.578561
| 340.184
| 330.104
| 339.011957
| 102
| 0
| 0.141264
| -0.344575
| 0.344575
| 0.141264
| 1
| 1.952381
| 2.857143
| 79.918731
| 10.17216
| 2.070082
| -2.082508
| 2.265716
| -1.9562
| 9.103013
| 1.218944
| 2.926603
| 1.87124
| 947.021554
| 14.23384
| 10.838407
| 12.424404
| 10.292826
| 6.399142
| 7.19214
| 4.646666
| 5.562341
| 3.263838
| 3.75709
| 2.288392
| 2.687631
| -2.47
| 139,127.767921
| 12.284322
| 4.818143
| 2.231246
| 128.137341
| 10.300767
| 12.145183
| 0
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 21.996311
| 30.331835
| 15.54633
| 22.877422
| 0
| 49.371519
| 0
| 19.935914
| 0
| 0
| 5.316789
| 53.525562
| 0
| 0
| 5.316789
| 11.505249
| 0
| 15.929944
| 19.935914
| 0
| 0
| 0
| 53.525562
| 0
| 21.936326
| 0
| 66.49
| 0
| 0
| 0
| 0
| 0
| 37.914295
| 0
| 12.65464
| 36.398202
| 41.182647
| 0
| 1.015574
| 3.46656
| 16.029166
| 4.2822
| 3.694794
| 0.772778
| 11.919956
| 3.235639
| 0
| 0
| 0
| 21
| 2
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 2
| 6
| 2
| 0
| 0
| 0
| 4
| 4.0122
| 86.6144
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)Br)NC2=NC=NC3=CC4=C(C=C32)NC=N4
|
2,427
| 5.819367
| 5.819367
| 0.153631
| -0.678095
| 0.744811
| 370.251
| 350.091
| 369.080037
| 120
| 0
| 0.225606
| -0.493507
| 0.493507
| 0.225606
| 1.181818
| 1.863636
| 2.5
| 79.918731
| 10.226441
| 2.323934
| -2.362449
| 2.197935
| -2.533701
| 9.102995
| -0.158154
| 2.41738
| 1.745708
| 571.100858
| 16.164926
| 12.621524
| 14.20752
| 10.381847
| 6.893389
| 7.686387
| 5.217968
| 6.133644
| 2.913769
| 3.442435
| 1.95355
| 2.217883
| -1.8
| 64,814.779468
| 16.568459
| 6.973168
| 4.345532
| 137.624045
| 16.204198
| 5.749512
| 5.66286
| 11.919109
| 0
| 0
| 4.837589
| 4.992405
| 10.055622
| 0
| 15.929944
| 38.112943
| 10.893541
| 13.213764
| 9.574452
| 27.849053
| 0
| 5.063218
| 21.452144
| 25.931156
| 13.213764
| 28.738188
| 0
| 5.749512
| 16.204198
| 0
| 5.749512
| 15.929944
| 35.858951
| 4.837589
| 0
| 20.268296
| 38.722997
| 0
| 0
| 0
| 98.46
| 5.66286
| 0
| 0
| 11.919109
| 19.634586
| 10.222231
| 5.063218
| 0
| 38.112943
| 25.914753
| 21.041786
| 6.636491
| 3.379354
| 13.738489
| 1.461299
| 10.732563
| 1.173335
| 7.671589
| 0.703492
| 4.670055
| 0
| 0.428571
| 22
| 4
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 2
| 8
| 6
| 0
| 0
| 0
| 2
| 1.8307
| 89.3688
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1(N=C(N=C(N1OCCCOC2=CC=C(C=C2)Br)N)N)C
|
2,428
| 11.612285
| 11.612285
| 0.024559
| -0.717214
| 0.525655
| 280.364
| 256.172
| 280.167459
| 112
| 0
| 0.330279
| -0.459521
| 0.459521
| 0.330279
| 1.25
| 2.05
| 2.85
| 16.541844
| 9.895501
| 2.348862
| -2.192381
| 2.357516
| -2.214989
| 5.816564
| -0.142039
| 2.757723
| 2.107201
| 387.938111
| 14.535169
| 11.94261
| 11.94261
| 9.558551
| 7.475863
| 7.475863
| 5.909206
| 5.909206
| 4.188637
| 4.188637
| 3.098666
| 3.098666
| -1.13
| 34,603.905695
| 15.262486
| 7.044001
| 4.183163
| 119.686049
| 14.949918
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 12.15204
| 56.939678
| 6.07602
| 18.311899
| 19.744455
| 5.969305
| 0
| 0
| 11.835812
| 57.339744
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 34.494259
| 9.5314
| 11.835812
| 39.027845
| 24.30408
| 0
| 0
| 0
| 66.76
| 12.073272
| 15.007592
| 0
| 24.043745
| 12.841643
| 19.262465
| 12.15204
| 0
| 6.923737
| 12.15204
| 4.736863
| 5.234377
| 0
| 11.612285
| 19.979702
| 0
| -0.248912
| 0
| 9.87035
| 1.885532
| 0
| 0.6875
| 20
| 2
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 2
| 4
| 0
| 1
| 0
| 1
| 2
| 1.9624
| 75.9126
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
|
2,429
| 3.568107
| 3.568107
| 1.03037
| 1.03037
| 0.71561
| 243.168
| 226.032
| 242.053888
| 72
| 0
| 0.105044
| -0.324924
| 0.324924
| 0.105044
| 1.230769
| 1.846154
| 2.384615
| 79.918731
| 10.175522
| 2.13414
| -2.280892
| 2.187113
| -2.37762
| 9.103214
| -0.901437
| 2.089168
| 2.80015
| 281.173697
| 9.897341
| 8.548793
| 10.134789
| 6.049642
| 4.603875
| 5.396874
| 4.001483
| 4.85582
| 2.412276
| 3.185895
| 1.199567
| 1.60973
| -0.34
| 716.584745
| 10.738989
| 4.24846
| 3.124853
| 89.093466
| 4.483031
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34.129045
| 12.990104
| 10.036171
| 20.6401
| 4.483031
| 15.929944
| 0
| 0
| 0
| 13.468494
| 20.6401
| 34.301639
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 25.123131
| 6.544756
| 0
| 12.487189
| 28.738188
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.572544
| 10.036171
| 0
| 0
| 61.214493
| 0
| 2.247639
| 3.568107
| 0
| 0
| 1.383657
| 0
| 8.430574
| 0
| 4.454467
| 4.498889
| 0.454545
| 13
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 1
| 3.0454
| 60.4954
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
CC[N+](C)(C)CC1=CC=CC=C1Br
|
2,430
| 12.26705
| 12.26705
| 0.116291
| -0.911435
| 0.164777
| 895.096
| 824.536
| 894.476557
| 354
| 0
| 0.33067
| -0.455973
| 0.455973
| 0.33067
| 0.734375
| 1.5
| 2.3125
| 16.65178
| 9.722184
| 2.641564
| -2.60484
| 2.54712
| -2.69991
| 5.838286
| -0.356282
| 3.427328
| 0.776342
| 1,939.244433
| 44.716239
| 38.648535
| 38.648535
| 30.354658
| 24.386316
| 24.386316
| 22.682789
| 22.682789
| 17.768612
| 17.768612
| 13.983667
| 13.983667
| -2.08
| 144,667,773,095,797.44
| 44.427449
| 15.729994
| 7.377215
| 376.854738
| 57.21202
| 30.19911
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 25.654713
| 84.289825
| 57.442593
| 107.859733
| 66.801094
| 12.255466
| 0
| 0
| 5.917906
| 257.288703
| 0
| 35.953205
| 0
| 0
| 0
| 0
| 0
| 0
| 149.134676
| 61.694567
| 5.917906
| 125.51602
| 35.953205
| 0
| 0
| 0
| 155.9
| 34.10922
| 14.695602
| 0
| 109.550674
| 63.360499
| 31.12173
| 0
| 6.07602
| 13.847474
| 53.349662
| 52.105492
| 75.607988
| 0
| 23.581309
| 11.421762
| -1.959842
| -0.145665
| 0
| 9.574929
| 18.669518
| 0
| 0.84
| 64
| 1
| 14
| 0
| 11
| 11
| 0
| 0
| 0
| 14
| 1
| 14
| 3
| 0
| 9
| 9
| 11
| 5.4721
| 228.2508
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 1
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C
|
2,431
| 12.268646
| 12.268646
| 0.100849
| -0.885606
| 0.27909
| 897.112
| 824.536
| 896.492207
| 356
| 0
| 0.33067
| -0.455973
| 0.455973
| 0.33067
| 0.71875
| 1.484375
| 2.296875
| 16.651827
| 9.722182
| 2.641566
| -2.604864
| 2.547201
| -2.699918
| 5.838149
| -0.356294
| 3.427328
| 0.775556
| 1,907.209349
| 44.716239
| 38.817257
| 38.817257
| 30.354658
| 24.53172
| 24.53172
| 22.814804
| 22.814804
| 17.852039
| 17.852039
| 14.029646
| 14.029646
| -1.79
| 144,667,773,095,797.44
| 44.700283
| 15.880026
| 7.46028
| 377.48745
| 62.318547
| 23.91295
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 25.654713
| 90.710646
| 51.021771
| 114.466615
| 67.113084
| 5.969305
| 0
| 0
| 5.917906
| 257.288703
| 6.606882
| 35.953205
| 0
| 0
| 0
| 0
| 0
| 0
| 154.561925
| 56.90003
| 5.917906
| 125.51602
| 35.953205
| 0
| 0
| 0
| 159.06
| 34.10922
| 15.007592
| 0
| 116.157556
| 63.360499
| 24.835569
| 0
| 6.07602
| 13.847474
| 53.349662
| 52.105492
| 75.726687
| 0
| 12.268646
| 21.021066
| -1.675532
| -0.140759
| 0
| 9.320124
| 18.729768
| 0
| 0.86
| 64
| 2
| 14
| 0
| 11
| 11
| 0
| 0
| 0
| 14
| 2
| 14
| 3
| 0
| 9
| 9
| 11
| 5.2655
| 229.2726
| 0
| 2
| 2
| 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
| 10
| 0
| 0
| 0
| 1
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C
|
2,432
| 12.279313
| 12.279313
| 0.002526
| -0.832725
| 0.211044
| 897.112
| 824.536
| 896.492207
| 356
| 0
| 0.33067
| -0.455973
| 0.455973
| 0.33067
| 0.640625
| 1.34375
| 2.15625
| 16.673172
| 9.716528
| 2.674859
| -2.605966
| 2.566261
| -2.707435
| 5.838151
| -0.360261
| 3.986921
| 0.745393
| 1,928.216125
| 44.456726
| 39.071185
| 39.071185
| 30.299816
| 24.833343
| 24.833343
| 23.574794
| 23.574794
| 18.391342
| 18.391342
| 14.72452
| 14.72452
| -1.53
| 236,561,898,917,216.6
| 43.729836
| 14.985931
| 7.025776
| 377.490533
| 61.948883
| 30.016916
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 6.578936
| 12.496842
| 85.640457
| 57.442593
| 113.963699
| 66.74342
| 5.969305
| 0
| 0
| 5.917906
| 276.420372
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 155.056448
| 61.636893
| 5.917906
| 132.439757
| 23.801165
| 0
| 0
| 0
| 151.36
| 34.10922
| 9.901065
| 0
| 121.758606
| 51.366573
| 36.829496
| 0
| 6.07602
| 20.771212
| 41.197622
| 56.842355
| 82.701613
| 0
| 12.279313
| 11.477284
| -1.262488
| -0.134935
| 0
| 5.781536
| 21.074343
| 0
| 0.9
| 64
| 1
| 14
| 0
| 12
| 12
| 0
| 0
| 0
| 14
| 1
| 14
| 2
| 0
| 11
| 11
| 12
| 5.5043
| 227.3818
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 1
| 1
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC9C(O9)C1C(O8)CC2C(O1)CC1C(O2)(C(CC(O1)CC(=C)C)O)C)C)(OC6(CC5)C)C
|
2,433
| 4.306315
| 4.306315
| 0.799945
| 0.799945
| 0.840528
| 292.14
| 282.06
| 291.011957
| 86
| 0
| 0.195454
| -0.354255
| 0.354255
| 0.195454
| 1.235294
| 2.117647
| 2.941176
| 79.918731
| 10.240732
| 2.099389
| -2.092991
| 2.283833
| -2.258373
| 9.104613
| 0.958812
| 2.86023
| 2.01985
| 595.431526
| 11.664926
| 8.94322
| 10.529216
| 8.343337
| 5.289999
| 6.082997
| 3.633283
| 4.426282
| 2.506022
| 3.30876
| 1.708586
| 2.245372
| -1.69
| 17,015.509789
| 10.463099
| 4.289689
| 1.954369
| 106.503953
| 10.633577
| 5.516701
| 5.959555
| 0
| 0
| 0
| 14.960362
| 0
| 0
| 0
| 0
| 28.062678
| 18.938444
| 22.221563
| 0
| 38.610286
| 0
| 15.284746
| 4.992405
| 0
| 18.406301
| 28.999141
| 0
| 0
| 10.633577
| 5.687386
| 0
| 15.929944
| 29.017024
| 0
| 0
| 0
| 33.991546
| 0
| 11.033401
| 0
| 62.2
| 0
| 0
| 0
| 0
| 0
| 40.242575
| 0
| 12.393687
| 12.132734
| 41.523883
| 0
| 0.902315
| 3.541344
| 12.844853
| 6.387879
| 2.646752
| 0.799945
| 3.897376
| 3.367752
| 1.695117
| 0
| 0.181818
| 17
| 2
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 2
| 6
| 1
| 0
| 0
| 0
| 3
| 1.7634
| 71.1654
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br
|
2,434
| 10.360945
| 10.360945
| 0
| -1.249852
| 0.525892
| 385.823
| 364.655
| 385.10568
| 134
| 0
| 1
| -0.546433
| 1
| 0.546433
| 1.269231
| 1.961538
| 2.576923
| null | null | null | null | null | null | null | null | 2.587399
| 0.000003
| 696.193405
| 18.23384
| 14.944746
| 17.700675
| 11.935561
| 8.02282
| 8.400785
| 5.888857
| 6.325293
| 3.715036
| 3.950133
| 2.434269
| 2.632997
| -1.08
| 336,620.587532
| 22.960128
| 11.595
| 8.079274
| 180.173155
| 25.061244
| 12.356394
| 0
| 0
| 0
| 29.557286
| 0
| 0
| 0
| 0
| 35.866408
| 48.73693
| 17.609231
| 12.073272
| 49.301741
| 17.570245
| 0
| 5.316789
| 0
| 25.490366
| 13.151638
| 64.680473
| 0
| 5.749512
| 44.717465
| 0
| 5.749512
| 11.60094
| 30.269312
| 11.215359
| 0
| 24.154607
| 48.530937
| 5.022633
| 0
| 0
| 81.62
| 18.680154
| 15.007592
| 0
| 35.599127
| 17.316902
| 17.547725
| 0
| 24.265468
| 31.189205
| 5.316789
| 16.337803
| 5.04348
| 5.933682
| 10.360945
| 24.466011
| 1.860803
| -0.759166
| 14.563794
| 0.143336
| 1.998226
| 0
| 0.315789
| 26
| 2
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 2
| 7
| 9
| 0
| 0
| 0
| 2
| -1.2731
| 94.5245
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)OCC(=O)[O-])NCC(C2=CC(=CC=C2)Cl)O.[Na+]
|
2,435
| 10.472056
| 10.472056
| 0.166317
| -0.999852
| 0.63782
| 363.841
| 341.665
| 363.123736
| 134
| 0
| 0.341222
| -0.481919
| 0.481919
| 0.341222
| 1.24
| 1.96
| 2.6
| 35.495692
| 10.058068
| 2.103034
| -2.176337
| 2.17512
| -2.315796
| 6.301552
| -0.138811
| 2.587399
| 1.792216
| 690.078377
| 18.23384
| 13.983711
| 14.73964
| 11.935561
| 8.042303
| 8.420268
| 5.910588
| 6.347023
| 3.72066
| 3.955757
| 2.437081
| 2.635809
| -2.08
| 336,620.587532
| 19.247457
| 9.415386
| 6.741345
| 151.759755
| 20.266706
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 35.866408
| 48.73693
| 17.609231
| 6.103966
| 19.744455
| 17.570245
| 0
| 5.316789
| 0
| 25.490366
| 13.151638
| 64.680473
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 11.60094
| 35.375839
| 11.215359
| 0
| 24.154607
| 48.530937
| 5.022633
| 0
| 0
| 78.79
| 12.073272
| 9.901065
| 0
| 12.648723
| 17.316902
| 17.547725
| 0
| 24.265468
| 31.189205
| 5.316789
| 21.44433
| 5.10598
| 5.937143
| 10.472056
| 22.711002
| 1.88153
| -0.469166
| 14.686421
| 0.161599
| 2.124546
| 0
| 0.315789
| 25
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 6
| 9
| 0
| 0
| 0
| 2
| 3.0576
| 97.1533
| 1
| 1
| 1
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O
|
2,436
| 9.591366
| 9.591366
| 0.353035
| 0.353035
| 0.790279
| 230.311
| 212.167
| 230.141913
| 90
| 0
| 0.115838
| -0.507941
| 0.507941
| 0.115838
| 1.294118
| 2.058824
| 2.823529
| 16.25468
| 9.892205
| 2.204463
| -2.283094
| 2.335274
| -2.286235
| 5.846319
| 0.255741
| 2.729386
| 1.968346
| 524.001773
| 11.828063
| 10.109606
| 10.109606
| 8.237183
| 6.223832
| 6.223832
| 5.051453
| 5.051453
| 3.85572
| 3.85572
| 2.787548
| 2.787548
| -1.48
| 13,919.866627
| 10.659989
| 4.075291
| 1.910001
| 101.060117
| 14.990416
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 62.659287
| 17.099769
| 0
| 5.106527
| 10.902925
| 0
| 9.883888
| 0
| 18.759549
| 20.137185
| 29.959396
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 35.1276
| 0
| 0
| 24.323001
| 24.395945
| 0
| 10.902925
| 0
| 39.26
| 0
| 5.106527
| 0
| 0
| 11.667418
| 18.606214
| 23.791319
| 6.066367
| 12.132734
| 23.128404
| 0
| 0
| 0
| 5.676969
| 10.771508
| 2.486785
| 0.979655
| 5.555423
| 4.526104
| 2.325706
| 2.177851
| 0.428571
| 17
| 2
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 2
| 2
| 3
| 1
| 0
| 1
| 1
| 3
| 2.6827
| 69.4355
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O
|
2,437
| 11.165591
| 11.165591
| 0.035978
| -1.287148
| 0.36587
| 496.338
| 472.146
| 495.08847
| 168
| 0
| 0.388447
| -0.550171
| 0.550171
| 0.388447
| 1.225806
| 1.935484
| 2.548387
| 79.918731
| 9.978661
| 2.150418
| -2.185217
| 2.365029
| -2.328523
| 9.103935
| -0.364367
| 2.703187
| 2.051201
| 940.126346
| 22.965891
| 16.98141
| 18.567407
| 14.705616
| 9.533097
| 10.326095
| 6.900505
| 7.693504
| 4.62906
| 5.410637
| 2.996537
| 3.501786
| -3.08
| 4,666,963.419621
| 24.191843
| 11.349167
| 7.280103
| 187.263146
| 35.009523
| 15.971743
| 0
| 5.817863
| 0
| 5.948339
| 5.733667
| 4.983979
| 0
| 0
| 4.983979
| 65.227322
| 23.922884
| 19.913523
| 34.259834
| 39.634757
| 0
| 4.983979
| 5.917906
| 32.104108
| 25.184014
| 33.9292
| 0
| 11.499024
| 36.138094
| 11.766202
| 11.499024
| 15.929944
| 30.639269
| 16.009896
| 5.917906
| 36.810189
| 22.802297
| 0
| 0
| 0
| 177.79
| 17.856517
| 19.802129
| 0
| 31.817686
| 34.631249
| 11.126903
| 7.109798
| 6.196844
| 12.132734
| 25.897901
| 20.941061
| 11.826903
| 3.444055
| 28.538891
| 21.719214
| 13.106771
| -1.843309
| 3.646366
| 2.392478
| 0.221877
| 1.530088
| 0.4
| 31
| 5
| 10
| 0
| 0
| 0
| 1
| 1
| 2
| 9
| 2
| 11
| 12
| 0
| 0
| 0
| 2
| -0.5228
| 110.5845
| 2
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 2
| 2
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCCC(CCC(=O)[O-])C(=O)[O-])Br
|
2,438
| 11.294559
| 11.294559
| 0.086064
| -1.011593
| 0.319695
| 497.346
| 472.146
| 496.095747
| 168
| 0
| 0.306006
| -0.495421
| 0.495421
| 0.306006
| 1.193548
| 1.903226
| 2.516129
| 79.918731
| 9.978661
| 2.186382
| -2.151404
| 2.365738
| -2.160618
| 9.103935
| -0.142767
| 2.703187
| 2.051201
| 940.126346
| 22.965891
| 17.006554
| 18.592551
| 14.705616
| 9.515193
| 10.308191
| 6.88392
| 7.676918
| 4.607181
| 5.388759
| 2.973447
| 3.478696
| -3.08
| 4,666,963.419621
| 24.191843
| 11.349167
| 7.280103
| 187.263146
| 31.154116
| 21.789606
| 0
| 5.948339
| 0
| 11.938611
| 9.589074
| 4.983979
| 4.983979
| 0
| 0
| 52.888594
| 24.601938
| 19.634586
| 29.275855
| 39.634757
| 0
| 9.967957
| 5.917906
| 32.104108
| 25.184014
| 33.9292
| 0
| 11.499024
| 20.941061
| 11.766202
| 11.499024
| 15.929944
| 45.836302
| 16.009896
| 5.917906
| 36.810189
| 22.802297
| 0
| 0
| 0
| 170.88
| 17.856517
| 14.695602
| 0
| 31.214727
| 40.79766
| 5.563451
| 7.109798
| 6.196844
| 12.132734
| 25.897901
| 26.047588
| 11.871011
| 3.454826
| 29.901498
| 17.995089
| 13.000652
| -1.261117
| 3.65338
| 2.672927
| 0.259107
| 1.535961
| 0.4
| 31
| 6
| 10
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 4
| 11
| 12
| 0
| 0
| 0
| 2
| 2.7275
| 117.0814
| 2
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCCC(CCC(=O)O)C(=O)O)Br
|
2,439
| 11.657272
| 11.657272
| 0.109332
| -0.1162
| 0.879176
| 316.158
| 306.078
| 315.000724
| 94
| 0
| 0.245571
| -0.32384
| 0.32384
| 0.245571
| 1.210526
| 2.105263
| 2.894737
| 79.918731
| 10.046864
| 2.181574
| -2.091937
| 2.25041
| -2.128408
| 9.103007
| -0.114373
| 2.581373
| 2.195179
| 667.646224
| 13.242276
| 9.929199
| 11.515195
| 9.237183
| 5.795009
| 6.588007
| 4.117895
| 5.03357
| 2.799114
| 3.292365
| 1.96897
| 2.330055
| -2.01
| 32,752.466535
| 12.045931
| 4.93226
| 2.416129
| 118.271395
| 5.316789
| 6.544756
| 0
| 5.90718
| 0
| 0
| 14.77092
| 0
| 0
| 0
| 21.996311
| 30.331835
| 16.233015
| 17.092999
| 4.794537
| 33.236195
| 0
| 4.983979
| 4.992405
| 0
| 11.861545
| 58.325145
| 0
| 0
| 5.316789
| 5.687386
| 0
| 15.929944
| 23.1476
| 4.794537
| 0
| 11.257379
| 52.06017
| 0
| 0
| 0
| 54.35
| 0
| 4.794537
| 0
| 12.451936
| 0
| 27.12917
| 0
| 6.196844
| 36.398202
| 31.223116
| 0
| 0.936139
| 3.442956
| 20.347955
| 2.847202
| 3.127433
| -0.1162
| 11.337273
| 1.717909
| 0.109332
| 0
| 0.071429
| 19
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 5
| 1
| 0
| 0
| 0
| 3
| 2.6336
| 77.5147
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
|
2,440
| 6.134942
| 6.134942
| 0.718433
| 0.718433
| 0.784348
| 376.136
| 355.976
| 373.999323
| 100
| 0
| 0.050449
| -0.39755
| 0.39755
| 0.050449
| 1.222222
| 1.888889
| 2.555556
| 79.919764
| 9.939734
| 2.186575
| -2.311907
| 2.301292
| -2.326367
| 9.108393
| 0.184585
| 2.360656
| 2.079773
| 414.500173
| 13.120956
| 10.755184
| 13.927177
| 8.575387
| 6.51303
| 8.099027
| 5.16736
| 6.937372
| 3.797772
| 4.911697
| 2.688476
| 4.002186
| -0.06
| 12,256.524545
| 14.351236
| 6.396613
| 3.487544
| 126.179928
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 35.192409
| 53.515445
| 21.532036
| 5.687386
| 0
| 37.547274
| 0
| 4.89991
| 0
| 44.690705
| 12.781339
| 26.641625
| 0
| 0
| 5.733667
| 5.687386
| 0
| 31.859888
| 17.989423
| 6.544756
| 0
| 37.66756
| 21.078173
| 0
| 0
| 0
| 29.26
| 0
| 0
| 0
| 0
| 0
| 27.219423
| 37.66756
| 0
| 6.066367
| 49.873837
| 5.733667
| 2.055128
| 7.038312
| 2.448148
| 0
| 8.195297
| 0
| 4.842303
| 6.783137
| 0.925139
| 2.212536
| 0.571429
| 18
| 2
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 4
| 3
| 1
| 0
| 1
| 2
| 4.5583
| 84.5944
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2
|
2,441
| 14.433114
| 14.433114
| 0.103938
| -2.011308
| 0.456327
| 654.606
| 614.286
| 653.221281
| 230
| 0
| 0.280785
| -0.349021
| 0.349021
| 0.280785
| 1.255814
| 2.023256
| 2.744186
| 79.918732
| 9.793866
| 2.715178
| -2.487176
| 2.486123
| -2.708662
| 9.10269
| -0.321904
| 3.627491
| 1.2481
| 1,568.394237
| 30.584693
| 25.315955
| 26.901952
| 20.368571
| 15.471893
| 16.264891
| 13.684116
| 14.477114
| 10.253526
| 10.930392
| 8.147244
| 8.720947
| -2.73
| 5,183,276,335.821856
| 29.007108
| 9.887132
| 4.035007
| 259.451336
| 20.307204
| 12.083682
| 0
| 17.539345
| 11.818226
| 0
| 28.920294
| 0
| 0
| 0
| 45.903703
| 77.345183
| 35.952185
| 10.521102
| 24.227002
| 50.127513
| 0
| 25.000496
| 17.753718
| 83.139789
| 20.137185
| 40.00522
| 0
| 0
| 5.316789
| 0
| 0
| 15.929944
| 92.410513
| 25.541296
| 17.753718
| 58.084317
| 28.878317
| 0
| 16.476029
| 0
| 118.21
| 41.462705
| 19.490139
| 0
| 23.774106
| 25.931156
| 34.098096
| 15.849585
| 18.747384
| 33.037534
| 43.263355
| 4.736863
| 7.430032
| 3.699361
| 50.79528
| 16.313229
| 2.676177
| -4.014822
| 4.764942
| 4.487386
| 8.571773
| 2.026642
| 0.59375
| 43
| 3
| 10
| 1
| 4
| 5
| 1
| 1
| 2
| 6
| 3
| 11
| 5
| 0
| 3
| 3
| 7
| 3.1928
| 164.1582
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
|
2,442
| 6.107945
| 6.107945
| 0.009954
| -0.009954
| 0.788022
| 334.257
| 314.097
| 333.072826
| 106
| 0
| 0.107597
| -0.36746
| 0.36746
| 0.107597
| 0.95
| 1.55
| 2.15
| 79.918731
| 10.014586
| 2.139154
| -2.201211
| 2.265082
| -2.195412
| 9.102994
| 0.068694
| 2.455045
| 2.175533
| 510.27303
| 14.372033
| 11.921143
| 13.507139
| 9.664704
| 6.733416
| 7.526414
| 5.016341
| 5.932017
| 3.098095
| 3.62676
| 2.003434
| 2.267767
| -1.16
| 37,277.402646
| 15.233064
| 7.576943
| 4.442462
| 129.054134
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58.394513
| 37.354981
| 11.017476
| 6.606882
| 4.736863
| 15.929944
| 0
| 4.89991
| 0
| 6.103966
| 27.246982
| 70.196926
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 32.146892
| 4.736863
| 0
| 17.230869
| 59.070023
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 6.606882
| 11.017476
| 11.126903
| 0
| 6.066367
| 83.456134
| 4.736863
| 7.192531
| 3.475054
| 2.128606
| 0
| 2.367347
| 0
| 18.690153
| -0.009954
| 1.627467
| 4.112129
| 0.294118
| 20
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 3
| 6
| 0
| 0
| 0
| 2
| 4.1167
| 86.933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br
|
2,443
| 12.123831
| 12.123831
| 0.158979
| -0.164537
| 0.724133
| 317.182
| 304.078
| 316.009892
| 96
| 0
| 0.318039
| -0.430062
| 0.430062
| 0.318039
| 1.157895
| 1.947368
| 2.736842
| 79.918728
| 9.88368
| 2.288385
| -2.233478
| 2.345894
| -2.208645
| 9.108837
| -0.143415
| 2.464979
| 2.032678
| 655.35145
| 13.242276
| 10.304827
| 11.890824
| 9.292025
| 6.279785
| 7.19546
| 4.656156
| 5.113994
| 3.516089
| 4.02674
| 2.569434
| 2.891809
| -1.61
| 34,070.93585
| 12.425157
| 5.174545
| 2.302843
| 119.749901
| 4.736863
| 5.759165
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 58.394513
| 22.756722
| 11.40611
| 5.917906
| 9.5314
| 32.671698
| 0
| 0
| 0
| 18.759549
| 0
| 58.772474
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 5.969305
| 9.5314
| 0
| 24.323001
| 53.209022
| 0
| 10.772448
| 0
| 26.3
| 0
| 4.794537
| 0
| 11.887211
| 5.759165
| 29.177543
| 0
| 4.985288
| 24.265468
| 34.129045
| 4.736863
| 5.326733
| 3.215096
| 13.808573
| 2.298937
| 1.06641
| 0.386194
| 14.2362
| 1.578524
| 0
| 0
| 0.1875
| 19
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 1
| 0
| 1
| 1
| 3
| 4.4967
| 79.025
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32
|
2,444
| 12.174788
| 12.174788
| 0.15768
| -0.15768
| 0.743776
| 344.253
| 322.077
| 343.089539
| 112
| 0
| 0.254633
| -0.495842
| 0.495842
| 0.254633
| 1.4
| 2.05
| 2.6
| 79.918731
| 10.141722
| 2.141967
| -2.180276
| 2.284809
| -2.344829
| 9.103684
| 0.094561
| 2.45307
| 2.69937
| 461.977392
| 15.120956
| 12.202153
| 13.788149
| 9.527606
| 6.665305
| 7.458303
| 4.356788
| 5.211125
| 3.171446
| 3.858202
| 1.878047
| 2.221426
| -1.27
| 23,853.65053
| 16.78339
| 8.114325
| 4.383573
| 128.143142
| 20.687229
| 5.749512
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 13.847474
| 35.085824
| 29.315986
| 12.673249
| 9.5314
| 27.52451
| 0
| 10.216698
| 0
| 13.847474
| 39.022491
| 22.168905
| 0
| 5.749512
| 15.787319
| 5.687386
| 5.749512
| 15.929944
| 44.095913
| 0
| 0
| 24.205463
| 16.605454
| 0
| 0
| 0
| 67.59
| 0
| 4.794537
| 0
| 5.90718
| 28.017826
| 19.634269
| 7.109798
| 12.132734
| 0
| 39.994117
| 10.47053
| 5.887195
| 3.322721
| 14.421227
| 2.897212
| 6.798728
| 0.320135
| 3.323707
| 0
| 7.589236
| 1.523173
| 0.5
| 20
| 3
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 6
| 7
| 0
| 0
| 0
| 1
| 2.1115
| 85.2276
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br
|
2,445
| 10.936088
| 10.936088
| 0.133657
| -0.819352
| 0.672535
| 223.07
| 211.982
| 222.00039
| 64
| 0
| 0.318349
| -0.351301
| 0.351301
| 0.318349
| 1.454545
| 1.909091
| 2.181818
| 79.918733
| 10.123382
| 2.185818
| -2.10594
| 2.105706
| -2.406147
| 9.095274
| -0.119451
| 1.840274
| 3.931557
| 169.965218
| 9.016508
| 6.426512
| 8.012508
| 4.947265
| 3.19185
| 4.107526
| 2.499282
| 3.485786
| 1.082182
| 2.555343
| 0.493119
| 0.607578
| -0.58
| 163.784413
| 10.42
| 4.329442
| 3.976734
| 73.644306
| 5.733667
| 0
| 0
| 5.90718
| 0
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 29.777418
| 5.917906
| 0
| 4.827174
| 9.589074
| 27.868238
| 0
| 5.316789
| 11.651574
| 18.674648
| 0
| 0
| 0
| 0
| 11.050456
| 4.794537
| 0
| 15.929944
| 16.765468
| 4.794537
| 5.917906
| 13.847474
| 0
| 0
| 0
| 0
| 72.19
| 11.938294
| 9.589074
| 0
| 10.74508
| 0
| 0
| 0
| 0
| 19.164263
| 15.929944
| 5.733667
| 0
| 3.11625
| 20.776558
| 1.976921
| 4.739596
| -0.262176
| -0.819352
| 0
| 3.722202
| 0
| 0.666667
| 11
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 2
| 0
| 0
| 0
| 0
| 0.6008
| 45.2791
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(C)C(C(=O)NC(=O)N)Br
|
2,446
| 12.909297
| 12.909297
| 0.049423
| -0.762767
| 0.698375
| 420.322
| 397.138
| 419.089619
| 138
| 0
| 0.162425
| -0.385069
| 0.385069
| 0.162425
| 1.076923
| 1.692308
| 2.307692
| 79.918731
| 9.842351
| 2.331626
| -2.382232
| 2.330133
| -2.424676
| 9.102996
| -0.026004
| 2.642309
| 1.444579
| 737.611324
| 18.570703
| 14.627154
| 16.213151
| 12.460146
| 8.957773
| 9.750772
| 6.913741
| 7.829417
| 5.109169
| 5.637835
| 3.438696
| 3.703029
| -1.56
| 770,962.431132
| 19.208503
| 8.420379
| 4.782864
| 161.515818
| 10.006437
| 5.817221
| 5.783245
| 0
| 0
| 0
| 4.794537
| 4.390415
| 0
| 0
| 28.062678
| 67.768875
| 29.546505
| 5.601051
| 14.29148
| 21.713189
| 0
| 4.89991
| 0
| 31.284337
| 19.634269
| 69.94778
| 0
| 0
| 0
| 4.390415
| 0
| 15.929944
| 35.423951
| 5.601051
| 5.817221
| 41.604727
| 53.003656
| 0
| 0
| 0
| 40.54
| 5.601051
| 14.29148
| 0
| 11.600466
| 24.825916
| 36.091262
| 24.265468
| 0
| 24.265468
| 20.829854
| 0
| 13.916804
| 3.421101
| 14.425326
| 10.909267
| 0.766395
| -0.276385
| 13.582457
| 2.618171
| 2.470196
| 0
| 0.380952
| 26
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 5
| 6
| 0
| 1
| 1
| 3
| 4.5347
| 103.6773
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F
|
2,447
| 12.938962
| 12.938962
| 0.042603
| -0.784765
| 0.546478
| 354.446
| 328.238
| 354.183109
| 138
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.884615
| 1.5
| 2.115385
| 16.365184
| 9.755045
| 2.325118
| -2.260547
| 2.371886
| -2.243487
| 6.246283
| -0.136706
| 2.632731
| 2.280722
| 768.591803
| 19.26722
| 15.671594
| 15.671594
| 12.341112
| 9.085815
| 9.085815
| 6.903267
| 6.903267
| 5.166756
| 5.166756
| 3.500528
| 3.500528
| -2.49
| 508,011.848973
| 19.829739
| 8.745133
| 4.368759
| 154.16424
| 5.106527
| 0
| 11.56649
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 43.173479
| 39.176306
| 34.631146
| 0
| 19.490139
| 17.535795
| 0
| 0
| 0
| 58.793226
| 0
| 58.187705
| 0
| 0
| 0
| 0
| 0
| 0
| 22.642323
| 14.383612
| 0
| 64.356677
| 52.624253
| 0
| 0
| 0
| 71.44
| 5.969305
| 14.383612
| 0
| 23.905218
| 28.71324
| 24.825916
| 0
| 20.771212
| 30.331835
| 0
| 5.106527
| 0
| 0
| 36.143651
| 8.761795
| 3.222722
| -1.017704
| 9.773986
| 3.113502
| 5.168716
| 0
| 0.409091
| 26
| 1
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 1
| 4
| 8
| 0
| 0
| 0
| 2
| 4.61
| 100.9918
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
|
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
|
2,448
| 9.922014
| 9.922014
| 0.725694
| -1.770833
| 0.273844
| 199.988
| 193.94
| 198.94802
| 54
| 0
| 0.319035
| -0.387772
| 0.387772
| 0.319035
| 1.555556
| 1.888889
| 1.888889
| 79.918737
| 10.352861
| 2.375178
| -2.107977
| 2.15447
| -2.38563
| 9.095908
| -0.541592
| 1.859268
| 4.090341
| 112.380375
| 7.491564
| 4.450315
| 6.036312
| 4.064696
| 2.1173
| 2.910298
| 1.491342
| 2.96745
| 0.811756
| 1.602855
| 0.16547
| 0.16547
| -0.2
| 74.370705
| 8.8
| 3.092181
| 1.884458
| 59.578126
| 10.213055
| 13.213764
| 0
| 0
| 0
| 4.448193
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 20.853255
| 0
| 15.136366
| 15.929944
| 0
| 0
| 0
| 4.448193
| 13.213764
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 32.798323
| 0
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 83.6
| 22.585268
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 10.213055
| -1.770833
| 2.548611
| 9.137292
| 26.536319
| 0
| 0
| 0
| 0
| -1.451389
| 0
| 1
| 9
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 0
| -0.6611
| 32.824
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(CO)([N+](=O)[O-])Br)O
|
2,449
| 6.376748
| 6.376748
| 0.486523
| 0.486523
| 0.614635
| 393.697
| 383.617
| 391.949807
| 110
| 0
| 0.159514
| -0.275819
| 0.275819
| 0.159514
| 1.227273
| 2.045455
| 2.863636
| 79.918732
| 10.043123
| 2.24382
| -2.080973
| 2.359401
| -2.052791
| 9.108545
| 0.869447
| 3.001145
| 2.000429
| 912.160765
| 15.26722
| 11.54689
| 14.705312
| 10.647867
| 6.652335
| 8.639795
| 4.912871
| 7.729958
| 3.540056
| 5.492864
| 2.579005
| 4.448953
| -1.5
| 186,818.267879
| 14.115211
| 5.295675
| 2.136158
| 144.167968
| 0
| 17.370243
| 5.824404
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 21.534149
| 29.800041
| 34.986415
| 16.149536
| 9.4981
| 0
| 44.579355
| 0
| 14.764463
| 4.992405
| 13.468494
| 0
| 61.916596
| 0
| 5.001082
| 0
| 0
| 0
| 38.86767
| 20.476148
| 6.544756
| 6.923737
| 22.775712
| 39.110655
| 5.022633
| 5.001082
| 0
| 43.07
| 0
| 0
| 0
| 0
| 11.56739
| 37.274894
| 0
| 11.336786
| 31.189205
| 36.760774
| 16.593345
| 3.107568
| 11.599294
| 4.758333
| 10.179631
| 2.880701
| 1.704965
| 9.857991
| 0
| 2.439295
| 0
| 0.133333
| 22
| 0
| 4
| 0
| 1
| 1
| 1
| 2
| 3
| 5
| 0
| 7
| 1
| 0
| 0
| 0
| 4
| 4.40412
| 92.468
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 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
| 1
| 0
| 0
|
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
|
2,450
| 12.903038
| 12.903038
| 0.099238
| -1.658495
| 0.734194
| 433.346
| 408.146
| 432.104855
| 144
| 0
| 0.359384
| -0.465446
| 0.465446
| 0.359384
| 1.407407
| 2.222222
| 2.962963
| 79.918731
| 9.619128
| 2.598537
| -2.574643
| 2.602936
| -2.595047
| 9.103024
| -0.19363
| 3.008507
| 1.903593
| 954.540071
| 18.974327
| 15.79525
| 17.381247
| 12.948473
| 9.830818
| 10.623817
| 8.353629
| 9.269305
| 7.234017
| 7.727269
| 6.119958
| 6.468959
| -1.37
| 2,135,853.515058
| 17.709819
| 5.81545
| 2.148008
| 166.955636
| 14.41049
| 0
| 0
| 5.724986
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 28.920048
| 55.339219
| 28.51845
| 18.668339
| 14.637928
| 32.802174
| 0
| 9.467009
| 5.41499
| 50.794672
| 20.19931
| 33.9292
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 40.742152
| 21.677207
| 5.41499
| 49.906244
| 22.671821
| 0
| 10.902925
| 0
| 54.7
| 11.694291
| 9.901065
| 0
| 11.456831
| 6.420822
| 59.842372
| 12.673249
| 0
| 16.699834
| 33.819958
| 4.736863
| 7.969528
| 3.565101
| 15.483015
| 12.940364
| 1.584817
| -0.559123
| 6.440755
| 4.45491
| 4.336663
| 1.367303
| 0.571429
| 27
| 1
| 5
| 0
| 3
| 3
| 1
| 1
| 2
| 5
| 1
| 6
| 2
| 0
| 1
| 1
| 5
| 3.715
| 106.4398
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)Br
|
2,451
| 9.652477
| 9.652477
| 0.179444
| 0.179444
| 0.808209
| 302.953
| 297.913
| 300.873788
| 66
| 0
| 0.155604
| -0.504532
| 0.504532
| 0.155604
| 1.230769
| 2
| 2.769231
| 79.919763
| 10.186544
| 2.075247
| -2.032567
| 2.353549
| -1.808311
| 9.108817
| 0.476727
| 2.14624
| 2.966873
| 470.36651
| 9.422285
| 6.459757
| 9.63175
| 6.198377
| 3.616069
| 5.202066
| 2.588389
| 4.297063
| 1.768987
| 3.029563
| 1.157207
| 2.429972
| -0.61
| 1,131.068422
| 8.965151
| 3.270387
| 1.442036
| 91.862045
| 5.106527
| 5.516701
| 5.749512
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 21.996311
| 28.062678
| 16.055787
| 4.47272
| 5.106527
| 42.762813
| 0
| 4.983979
| 0
| 0
| 0
| 33.341384
| 0
| 5.749512
| 0
| 0
| 5.749512
| 31.859888
| 10.090506
| 0
| 0
| 0
| 33.341384
| 0
| 10.902925
| 0
| 33.12
| 0
| 5.106527
| 0
| 5.749512
| 9.98942
| 9.858944
| 0
| 12.263211
| 12.132734
| 36.843866
| 0
| 1.560972
| 6.647852
| 4.092407
| 10.558218
| 0.600694
| 0.179444
| 5.540041
| 1.653704
| 0
| 0
| 0
| 13
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 3.4654
| 58.8078
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1
|
2,452
| 12.372737
| 12.372737
| 0.006908
| -0.693099
| 0.367583
| 447.491
| 422.291
| 447.179421
| 170
| 0
| 0.355594
| -0.487097
| 0.487097
| 0.355594
| 0.939394
| 1.636364
| 2.272727
| 16.532017
| 10.184813
| 2.14568
| -2.139132
| 2.308965
| -2.283807
| 6.006861
| -0.136001
| 2.831559
| 1.68339
| 1,112.401009
| 23.631181
| 18.571359
| 18.571359
| 15.956729
| 10.269945
| 10.269945
| 7.114596
| 7.114596
| 4.23536
| 4.23536
| 2.719998
| 2.719998
| -4.33
| 24,183,463.291441
| 23.335572
| 11.334652
| 6.829422
| 191.758578
| 24.844166
| 5.697039
| 11.499024
| 5.879988
| 5.90718
| 5.969305
| 4.794537
| 9.778516
| 0
| 0
| 30.331835
| 44.17931
| 17.829773
| 25.097994
| 23.799663
| 17.563871
| 0
| 10.300767
| 0
| 19.951441
| 12.426586
| 90.387327
| 0
| 17.379012
| 20.107303
| 5.687386
| 17.379012
| 0
| 30.074227
| 9.5314
| 0
| 24.205463
| 84.823876
| 0
| 0
| 0
| 98.78
| 11.876485
| 9.589074
| 0
| 11.801006
| 28.62985
| 0
| 19.506596
| 48.530937
| 32.046576
| 15.617556
| 14.210589
| 16.341647
| 0
| 28.718288
| 5.471173
| 0.938027
| 0.418319
| 19.283436
| 2.883555
| 3.876729
| 1.235493
| 0.16
| 33
| 2
| 8
| 0
| 0
| 0
| 2
| 1
| 3
| 7
| 2
| 8
| 9
| 0
| 0
| 0
| 3
| 4.5174
| 124.1469
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)OC1=CC=CC=C1OC2=NC=C(C=C2)NC=C(C(=O)OC)NC(=O)C3=CC=CC=C3
|
2,453
| 13.085881
| 13.085881
| 0.060262
| -5.041582
| 0.639652
| 421.326
| 412.254
| 421.0432
| 148
| 0
| 0.434692
| -0.321187
| 0.434692
| 0.321187
| 1.071429
| 1.714286
| 2.214286
| 32.137132
| 10.230505
| 2.41727
| -2.107479
| 2.360663
| -2.138055
| 7.076466
| -0.143086
| 3.209118
| 1.901676
| 1,005.340855
| 20.68987
| 13.759889
| 14.576386
| 12.964364
| 7.417861
| 8.191257
| 5.510609
| 6.264731
| 3.517747
| 4.344427
| 2.231902
| 2.78373
| -2.96
| 1,463,820.129913
| 19.792009
| 6.888979
| 3.97831
| 156.506393
| 5.316789
| 10.571075
| 5.693928
| 0
| 5.90718
| 12.352597
| 4.794537
| 4.681803
| 31.441172
| 5.098682
| 4.488243
| 42.721692
| 11.753753
| 11.381314
| 31.137027
| 23.127053
| 0
| 19.36741
| 0
| 19.276334
| 5.316789
| 52.290767
| 0
| 5.687386
| 5.316789
| 32.029877
| 0
| 11.532487
| 25.27459
| 12.352597
| 6.923737
| 26.753468
| 30.331835
| 0
| 5.687386
| 0
| 72.7
| 29.647633
| 31.137027
| 0
| 27.00009
| 5.693928
| 23.665221
| 12.132734
| 6.923737
| 0
| 20.002395
| 0
| 81.309606
| 0.867824
| 12.333144
| 9.213778
| -2.853448
| -0.518817
| 4.637978
| -10.069554
| 1.57949
| 0
| 0.2
| 28
| 1
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 6
| 1
| 13
| 3
| 0
| 0
| 0
| 3
| 4.32212
| 86.1672
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
|
2,454
| 12.001767
| 12.001767
| 0.270327
| -3.480093
| 0.906129
| 247.319
| 234.215
| 247.0667
| 88
| 0
| 0.261389
| -0.279635
| 0.279635
| 0.261389
| 0.882353
| 1.470588
| 2.058824
| 32.233271
| 10.240324
| 2.124972
| -2.073321
| 2.1527
| -2.121439
| 7.923286
| 0.60097
| 2.300312
| 2.285509
| 589.076406
| 12.303119
| 9.420897
| 10.237394
| 8.077317
| 5.223632
| 6.706796
| 3.784577
| 5.466979
| 2.357289
| 3.754488
| 1.437692
| 2.496315
| -1.81
| 7,471.414563
| 11.668872
| 4.590611
| 2.852144
| 101.164078
| 0
| 0
| 0
| 0
| 10.023291
| 0
| 4.722095
| 8.417797
| 0
| 0
| 35.895287
| 31.189205
| 5.687386
| 4.895483
| 8.417797
| 15.710677
| 0
| 0
| 0
| 11.819221
| 4.722095
| 60.160755
| 0
| 0
| 4.722095
| 5.687386
| 0
| 0
| 8.417797
| 10.023291
| 6.923737
| 5.563451
| 59.492787
| 0
| 0
| 0
| 46.17
| 10.023291
| 8.417797
| 0
| 4.895483
| 5.687386
| 5.563451
| 0
| 48.530937
| 12.990104
| 4.722095
| 0
| 26.529756
| 0
| 0.270327
| 0
| 1.5942
| 0
| 15.584794
| 0
| 1.917682
| -3.480093
| 0.076923
| 17
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 2.79582
| 68.4295
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2
|
2,455
| 4.563935
| 4.563935
| 0.851032
| 0.851032
| 0.753317
| 197.241
| 186.153
| 197.095297
| 74
| 0
| 0.146928
| -0.366714
| 0.366714
| 0.146928
| 1.066667
| 2
| 2.866667
| 15.077268
| 10.172226
| 2.085818
| -2.024463
| 2.118872
| -2.19967
| 5.992425
| 0.958442
| 2.817875
| 2.131945
| 531.133199
| 10.087576
| 8.272742
| 8.272742
| 7.432653
| 5.078635
| 5.078635
| 3.546297
| 3.546297
| 2.515204
| 2.515204
| 1.767387
| 1.767387
| -1.9
| 7,199.670495
| 8.411785
| 3.348624
| 1.457613
| 87.866895
| 5.316789
| 11.529548
| 0
| 0
| 0
| 0
| 4.992405
| 4.983979
| 0
| 0
| 24.265468
| 12.132734
| 11.930981
| 12.061457
| 0
| 16.738545
| 0
| 10.300767
| 4.992405
| 0
| 13.089513
| 42.09213
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.909111
| 0
| 0
| 5.693928
| 41.390607
| 0
| 10.902925
| 0
| 37.28
| 0
| 0
| 0
| 0
| 0
| 30.135761
| 5.386224
| 0
| 24.265468
| 27.425906
| 0
| 0
| 0
| 8.919728
| 4.391597
| 1.956111
| 0.917364
| 12.210358
| 0
| 1.771508
| 0
| 0.166667
| 15
| 1
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 1.5846
| 61.1497
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN=C(N1)C2=NC3=CC=CC=C3C=C2
|
2,456
| 13.301089
| 13.301089
| 0.107494
| -1.129907
| 0.628851
| 311.425
| 286.225
| 311.188529
| 122
| 0
| 0.238862
| -0.324498
| 0.324498
| 0.238862
| 1.26087
| 1.913043
| 2.521739
| 16.160742
| 9.574689
| 2.567483
| -2.44722
| 2.497948
| -2.546225
| 6.242038
| -0.127487
| 2.497517
| 2.572749
| 680.637018
| 17.250712
| 14.401919
| 14.401919
| 10.758873
| 7.982999
| 7.982999
| 6.980124
| 6.980124
| 4.877316
| 4.877316
| 3.238166
| 3.238166
| -2.16
| 98,944.147082
| 17.197914
| 6.149542
| 2.758983
| 138.028462
| 5.316789
| 5.41499
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 6.578936
| 43.705353
| 38.821852
| 10.978442
| 5.687386
| 9.589074
| 17.377811
| 0
| 0
| 10.829981
| 40.536592
| 5.316789
| 54.133
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 11.690425
| 4.794537
| 10.829981
| 50.894581
| 48.569549
| 0
| 0
| 0
| 46.17
| 10.829981
| 9.589074
| 0
| 11.690425
| 24.092481
| 0
| 5.573105
| 18.208754
| 39.827683
| 17.971744
| 0
| 0
| 0
| 26.271348
| 2.931544
| 0.58957
| -0.335961
| 7.203556
| 4.944495
| 11.728782
| 0
| 0.4
| 23
| 1
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 5
| 0
| 0
| 0
| 2
| 4.7664
| 94.4782
| 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
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C(=O)C2=CC=CC=C2NC1=O)C(C)(C)C=C)C
|
2,457
| 11.253549
| 11.253549
| 0.060448
| -1.096358
| 0.514564
| 223.319
| 210.215
| 223.033685
| 76
| 0
| 0.326558
| -0.479695
| 0.479695
| 0.326558
| 1.538462
| 2
| 2.230769
| 32.118115
| 10.152972
| 2.266247
| -2.194477
| 2.112222
| -2.478961
| 7.822859
| -0.140829
| 1.964564
| 4.262901
| 212.273419
| 10.646264
| 7.442594
| 9.231449
| 5.785911
| 3.657288
| 4.736957
| 3.105876
| 4.589059
| 1.341664
| 1.909903
| 0.520331
| 0.832353
| -0.36
| 387.019071
| 12.64
| 4.759152
| 4.422151
| 87.906177
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 25.257578
| 0
| 0
| 13.847474
| 5.752854
| 4.747022
| 14.695602
| 37.134063
| 0
| 5.316789
| 0
| 24.636338
| 5.752854
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 25.257578
| 33.524729
| 9.589074
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 66.4
| 22.665348
| 9.589074
| 0
| 5.752854
| 0
| 0
| 0
| 13.847474
| 0
| 30.574367
| 5.106527
| -0.878326
| 7.806316
| 21.757969
| 10.914121
| 0
| -1.455093
| -0.956242
| 0
| 3.172365
| 0
| 0.714286
| 13
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 4
| 0
| 0
| 0
| 0
| 0.194
| 56.4845
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(=O)NC(CS)C(=O)O)S
|
2,458
| 12.256415
| 12.256415
| 0.161058
| -4.304022
| 0.447736
| 469.391
| 445.199
| 469.136249
| 174
| 0
| 0.472277
| -0.454587
| 0.472277
| 0.454587
| 1.28125
| 2.0625
| 2.8125
| 31.204697
| 10.117462
| 2.547814
| -2.291194
| 2.528622
| -2.410835
| 7.470232
| -0.157797
| 3.297935
| 1.677853
| 1,061.164564
| 22.880104
| 17.540655
| 18.435082
| 15.32483
| 10.306569
| 11.802015
| 7.448425
| 8.854554
| 5.031834
| 6.017039
| 3.636869
| 4.596381
| -2.44
| 17,651,526.280085
| 22.743225
| 9.199395
| 4.523322
| 182.59466
| 19.683926
| 18.535253
| 29.313608
| 5.90718
| 0
| 13.792002
| 23.203668
| 19.516984
| 0
| 0
| 13.847474
| 12.841643
| 12.841643
| 12.934202
| 37.568754
| 36.680923
| 0
| 19.519035
| 0
| 64.070561
| 11.923671
| 12.65464
| 0
| 0
| 5.316789
| 5.817863
| 0
| 7.822697
| 61.207713
| 32.675343
| 0
| 45.758662
| 12.65464
| 0
| 11.163878
| 0
| 163.99
| 38.331803
| 19.047534
| 0
| 24.752746
| 30.426343
| 0
| 17.22174
| 0
| 13.847474
| 20.268724
| 18.52122
| 35.095985
| 0
| 46.66571
| 2.703894
| 0.638096
| -0.468919
| 0
| 0.638811
| 3.502667
| -4.304022
| 0.611111
| 32
| 2
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 11
| 2
| 14
| 7
| 0
| 2
| 2
| 4
| 1.69
| 108.209
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC
|
2,459
| 12.395721
| 12.395721
| 0.0153
| -0.667059
| 0.793204
| 266.341
| 244.165
| 266.163043
| 106
| 0
| 0.330533
| -0.27688
| 0.330533
| 0.27688
| 1.157895
| 1.842105
| 2.473684
| 16.203154
| 9.908554
| 2.425481
| -2.370532
| 2.266604
| -2.606643
| 6.157913
| -0.144377
| 2.391711
| 2.099802
| 374.887366
| 13.828063
| 11.483513
| 11.483513
| 9.147066
| 7.326987
| 7.326987
| 5.489292
| 5.489292
| 4.087148
| 4.087148
| 2.980677
| 2.980677
| -1.39
| 21,008.790901
| 14.028327
| 6.17101
| 2.959831
| 113.266098
| 0
| 5.917906
| 0
| 11.814359
| 0
| 6.031115
| 19.805773
| 4.794537
| 0
| 0
| 39.027845
| 19.262465
| 6.041841
| 0
| 14.383612
| 17.845474
| 0
| 10.216698
| 5.917906
| 64.332151
| 0
| 0
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 28.787225
| 9.589074
| 5.917906
| 58.29031
| 0
| 0
| 0
| 0
| 66.48
| 17.8562
| 14.383612
| 0
| 11.949021
| 6.420822
| 38.52493
| 11.320731
| 0
| 6.923737
| 5.316789
| 0
| 0
| 0
| 37.392795
| 2.343297
| 0
| -1.371124
| -0.534144
| 7.312763
| 2.02308
| 0
| 0.785714
| 19
| 1
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 1
| 5
| 4
| 1
| 1
| 2
| 2
| 2.2039
| 70.2727
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2
|
2,460
| 13.226879
| 13.226879
| 0.012529
| -1.200799
| 0.712453
| 430.541
| 396.269
| 430.235539
| 170
| 0
| 0.192745
| -0.392761
| 0.392761
| 0.192745
| 1.322581
| 2.096774
| 2.806452
| 16.744628
| 9.458855
| 2.751782
| -2.593457
| 2.69242
| -2.631934
| 6.008194
| -0.200026
| 3.1999
| 1.553614
| 862.073528
| 22.181434
| 18.67332
| 18.67332
| 14.707528
| 11.806974
| 11.806974
| 10.725168
| 10.725168
| 9.37135
| 9.37135
| 8.122912
| 8.122912
| -1.34
| 11,435,336.151095
| 21.502814
| 7.077732
| 2.650901
| 183.228102
| 19.686781
| 6.606882
| 23.457567
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 38.841158
| 56.09196
| 16.747887
| 12.207933
| 29.275855
| 11.56649
| 0
| 0
| 28.583699
| 83.395152
| 6.606882
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 52.485437
| 19.0628
| 28.583699
| 59.296141
| 23.801165
| 0
| 0
| 0
| 93.06
| 36.120883
| 19.802129
| 0
| 34.735199
| 19.262465
| 24.835569
| 0
| 12.15204
| 6.07602
| 20.771212
| 9.473726
| 12.663811
| 0
| 25.208903
| 21.409031
| -1.046977
| 0.027439
| 0
| 8.313972
| 5.673821
| 0
| 0.76
| 31
| 2
| 6
| 4
| 1
| 5
| 0
| 0
| 0
| 6
| 2
| 6
| 4
| 3
| 1
| 4
| 5
| 2.7168
| 112.8666
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
|
2,461
| 4.272445
| 4.272445
| 0.675561
| 0.675561
| 0.660566
| 240.31
| 224.182
| 240.137497
| 92
| 0
| 0.176257
| -0.259098
| 0.259098
| 0.176257
| 1.222222
| 2
| 2.777778
| 15.343519
| 10.174853
| 2.004059
| -2.033004
| 2.18473
| -1.986225
| 5.948886
| 1.038197
| 2.352194
| 2.30072
| 604.725031
| 12.957819
| 10.805742
| 10.805742
| 8.664704
| 5.822395
| 5.822395
| 4.367103
| 4.367103
| 2.406185
| 2.406185
| 1.701671
| 1.701671
| -2.23
| 13,078.195872
| 12.232819
| 5.401599
| 2.911816
| 106.436188
| 0
| 0
| 5.817863
| 0
| 0
| 0
| 5.425791
| 0
| 10.200089
| 5.098682
| 29.838573
| 26.847232
| 10.772448
| 11.908529
| 0
| 22.301996
| 0
| 10.197364
| 5.101408
| 20.771212
| 5.425791
| 42.111436
| 0
| 0
| 5.425791
| 5.817863
| 0
| 0
| 15.909049
| 0
| 0
| 20.771212
| 47.212844
| 0
| 10.772448
| 0
| 50.17
| 0
| 0
| 0
| 0
| 5.817863
| 16.484133
| 5.573105
| 6.196844
| 51.1127
| 20.724563
| 0
| 0
| 0
| 0
| 14.357495
| 5.079943
| 0.675561
| 7.951706
| 3.748748
| 6.019882
| 0
| 0.214286
| 18
| 1
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 3.3838
| 75.7007
| 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
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C
|
2,462
| 12.166782
| 12.166782
| 0.129476
| -0.638132
| 0.7572
| 386.532
| 352.26
| 386.24571
| 154
| 0
| 0.335079
| -0.431028
| 0.431028
| 0.335079
| 1
| 1.821429
| 2.571429
| 16.387603
| 9.429615
| 2.668208
| -2.632466
| 2.700092
| -2.61552
| 5.265357
| -0.204997
| 2.946658
| 1.482588
| 796.573217
| 19.73384
| 17.193687
| 17.193687
| 13.277459
| 11.270222
| 11.270222
| 10.781009
| 10.781009
| 9.950057
| 9.950057
| 8.303954
| 8.303954
| -1.13
| 2,886,181.010168
| 18.870668
| 6.18336
| 2.398098
| 166.896785
| 14.630206
| 0
| 0
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 13.847474
| 98.503828
| 11.481358
| 17.96818
| 14.630206
| 0
| 0
| 0
| 28.583699
| 89.257792
| 0
| 34.379472
| 0
| 0
| 5.625586
| 0
| 0
| 0
| 21.918072
| 0
| 28.583699
| 83.116227
| 27.607585
| 0
| 0
| 0
| 70.67
| 5.601051
| 15.007592
| 0
| 28.47744
| 17.753718
| 56.930024
| 12.487189
| 6.263163
| 6.066367
| 13.847474
| 4.417151
| 5.170824
| 0
| 11.408515
| 22.36707
| 0.219485
| 1.764172
| 3.418248
| 10.669821
| 4.731865
| 0
| 0.791667
| 28
| 2
| 4
| 4
| 0
| 4
| 0
| 1
| 1
| 4
| 2
| 4
| 1
| 4
| 0
| 4
| 5
| 4.2419
| 106.9126
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
|
2,463
| 10.018906
| 10.018906
| 0.024523
| -0.569031
| 0.769024
| 323.433
| 294.201
| 323.209658
| 130
| 0
| 0.160809
| -0.486995
| 0.486995
| 0.160809
| 1.26087
| 1.956522
| 2.565217
| 16.550282
| 10.102169
| 2.173743
| -2.22886
| 2.271139
| -2.420329
| 5.390121
| 0.064405
| 3.020893
| 1.793921
| 466.334544
| 16.708896
| 14.378701
| 14.378701
| 10.938472
| 8.332072
| 8.332072
| 6.988496
| 6.988496
| 3.597119
| 3.597119
| 2.316059
| 2.316059
| -1.3
| 159,611.877161
| 18.04466
| 8.523659
| 6.769523
| 138.489609
| 24.633905
| 19.31773
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 45.745589
| 18.690564
| 6.103966
| 19.317116
| 0
| 0
| 5.316789
| 0
| 51.359713
| 26.365402
| 24.265468
| 0
| 11.499024
| 14.790515
| 0
| 11.499024
| 0
| 49.218788
| 4.736863
| 0
| 33.612855
| 24.265468
| 0
| 0
| 0
| 59.95
| 6.103966
| 5.106527
| 0
| 18.249774
| 24.650662
| 19.448525
| 0
| 0
| 24.265468
| 26.088
| 14.210589
| 17.106298
| 0
| 0
| 13.275886
| -0.024523
| 1.346561
| 7.543797
| 1.740172
| 8.261809
| 0
| 0.666667
| 23
| 2
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 2
| 5
| 8
| 0
| 1
| 1
| 2
| 2.3722
| 90.1685
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O
|
2,464
| 10.884665
| 10.884665
| 0.172361
| -0.416989
| 0.439784
| 223.272
| 206.136
| 223.120843
| 88
| 0
| 0.24725
| -0.493602
| 0.493602
| 0.24725
| 1.375
| 2.0625
| 2.625
| 16.477398
| 10.134714
| 2.011898
| -2.055643
| 2.125175
| -2.200549
| 5.76813
| -0.127983
| 2.313769
| 2.441497
| 321.540687
| 11.803119
| 9.401538
| 9.401538
| 7.75755
| 5.406111
| 5.406111
| 3.557722
| 3.557722
| 2.179353
| 2.179353
| 1.262811
| 1.262811
| -1.55
| 4,211.060409
| 12.519204
| 6.846524
| 4.314606
| 95.194258
| 4.736863
| 5.749512
| 0
| 5.90718
| 0
| 0
| 10.00179
| 5.480097
| 0
| 0
| 25.477293
| 24.117007
| 0
| 13.027704
| 14.738653
| 5.90718
| 0
| 5.480097
| 0
| 26.186202
| 6.606882
| 29.82892
| 0
| 5.749512
| 10.21696
| 0
| 5.749512
| 0
| 17.721315
| 11.215359
| 0
| 25.328832
| 24.265468
| 0
| 0
| 0
| 58.56
| 5.90718
| 4.794537
| 0
| 6.420822
| 6.606882
| 24.154607
| 0
| 5.480097
| 24.265468
| 6.923737
| 9.944116
| 5.482766
| 0
| 10.884665
| 8.369734
| 2.441799
| 0.390054
| 7.290013
| 2.314647
| 2.826323
| 0
| 0.416667
| 16
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 6
| 0
| 0
| 0
| 1
| 1.9134
| 60.4782
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC1=CC=C(C=C1)CC(=O)NO
|
2,465
| 12.558187
| 12.558187
| 0.051435
| 0.051435
| 0.691195
| 307.39
| 282.19
| 307.178358
| 122
| 0
| 0.16991
| -0.49648
| 0.49648
| 0.16991
| 1.045455
| 1.636364
| 2.136364
| 16.486809
| 10.033641
| 2.202698
| -2.157622
| 2.346362
| -2.207107
| 6.011954
| 0.096963
| 3.060526
| 2.061071
| 484.375556
| 15.949383
| 13.684655
| 13.684655
| 10.689402
| 7.748179
| 7.748179
| 5.482395
| 5.482395
| 4.070737
| 4.070737
| 2.874944
| 2.874944
| -1.75
| 128,817.538523
| 16.617612
| 8.033773
| 3.913709
| 131.701927
| 19.110499
| 22.811987
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 38.896734
| 18.553556
| 21.329393
| 19.005126
| 5.783245
| 0
| 4.89991
| 0
| 25.683286
| 40.963662
| 17.696186
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 0
| 51.646817
| 0
| 0
| 36.041275
| 12.132734
| 0
| 0
| 0
| 48
| 0
| 4.794537
| 0
| 5.783245
| 29.232809
| 26.055091
| 12.841643
| 33.462127
| 0
| 4.89991
| 14.210589
| 15.884549
| 0
| 14.970653
| 0
| 0.506687
| 1.669085
| 3.436951
| 3.897683
| 3.290935
| 4.67679
| 0.588235
| 22
| 0
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 0
| 5
| 8
| 0
| 1
| 1
| 2
| 2.7711
| 85.3365
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC
|
2,466
| 5.3179
| 5.3179
| 0.053011
| -0.053011
| 0.288605
| 157.221
| 142.101
| 157.132745
| 64
| 0
| 0.218038
| -0.369752
| 0.369752
| 0.218038
| 1.272727
| 1.909091
| 2.363636
| 15.097839
| 10.341765
| 1.863805
| -1.929585
| 1.859609
| -2.260732
| 5.918289
| 0.805977
| 1.862433
| 3.720872
| 156.355578
| 8.690234
| 6.747798
| 6.747798
| 5.163902
| 3.56018
| 3.56018
| 2.130142
| 2.130142
| 1.029118
| 1.029118
| 0.519347
| 0.519347
| -1.26
| 201.142793
| 9.74
| 5.519191
| 6.627493
| 66.374279
| 17.201002
| 0
| 5.959555
| 5.959555
| 0
| 0
| 4.992405
| 0
| 4.992405
| 0
| 13.344559
| 6.420822
| 6.544756
| 0
| 0
| 11.919109
| 0
| 0
| 27.185812
| 19.76538
| 6.544756
| 0
| 0
| 0
| 17.201002
| 0
| 0
| 0
| 18.463866
| 0
| 0
| 19.76538
| 9.984809
| 0
| 0
| 0
| 102.78
| 0
| 0
| 0
| 11.919109
| 6.544756
| 12.841643
| 0
| 0
| 0
| 16.908547
| 17.201002
| 0
| 0
| 7.45013
| 0
| 15.446893
| 0.098332
| 0
| 2.082637
| 2.755342
| 0
| 0.666667
| 11
| 6
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -0.6254
| 47.2072
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCN=C(N)N=C(N)N
|
2,467
| 12.352118
| 12.352118
| 0.02736
| -5.078429
| 0.110808
| 552.557
| 522.317
| 552.116371
| 204
| 0
| 0.39731
| -0.393565
| 0.39731
| 0.393565
| 1.142857
| 1.8
| 2.314286
| 32.251985
| 9.963759
| 2.51191
| -2.434181
| 2.275526
| -2.949512
| 7.85331
| -0.69455
| 3.131215
| 2.149234
| 960.552176
| 26.551677
| 18.458486
| 20.091479
| 16.146197
| 10.361801
| 13.336115
| 8.063645
| 10.683634
| 5.414727
| 6.600182
| 3.892559
| 4.771168
| -1.52
| 19,731,261.996206
| 29.708654
| 12.145304
| 8.823303
| 200.363964
| 40.743674
| 36.499547
| 12.331868
| 5.90718
| 16.025307
| 10.399001
| 18.694574
| 4.183085
| 16.835594
| 0
| 0
| 0
| 19.889315
| 18.966618
| 69.82335
| 32.331487
| 0
| 10.633577
| 0
| 62.175974
| 25.511374
| 0
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 127.417824
| 43.763013
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 271.93
| 100.129519
| 41.744251
| 0
| 12.965578
| 0
| 6.923737
| 5.316789
| 0
| 0
| 14.816663
| 18.579226
| 77.345904
| 0
| 24.01735
| 36.023863
| 0
| -1.972919
| -3.009283
| -7.600789
| -0.610166
| -9.360626
| 0.875
| 35
| 9
| 17
| 0
| 2
| 2
| 0
| 0
| 0
| 12
| 8
| 19
| 11
| 0
| 2
| 2
| 2
| -6.157
| 111.2824
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
|
2,468
| 12.320868
| 12.320868
| 0.082916
| -5.083429
| 0.111551
| 551.549
| 522.317
| 551.109095
| 204
| 0
| 0.39731
| -0.39465
| 0.39731
| 0.39465
| 1.142857
| 1.8
| 2.314286
| 32.251985
| 9.963759
| 2.502475
| -2.436914
| 2.286087
| -2.657085
| 7.853311
| -0.278566
| 3.131215
| 2.149234
| 960.552176
| 26.551677
| 18.381135
| 20.014128
| 16.146197
| 10.272485
| 13.246798
| 7.926593
| 10.546582
| 5.269094
| 6.454549
| 3.763124
| 4.641733
| -1.52
| 19,731,261.996206
| 29.708654
| 12.145304
| 8.823303
| 200.363964
| 35.426885
| 24.35374
| 6.290027
| 11.814359
| 10.118127
| 10.399001
| 24.011363
| 4.183085
| 16.835594
| 0
| 0
| 6.420822
| 13.468494
| 37.154266
| 64.506562
| 32.331487
| 0
| 15.950366
| 0
| 62.175974
| 25.511374
| 0
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 127.417824
| 43.763013
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 267.35
| 100.129519
| 41.744251
| 0
| 12.965578
| 0
| 6.923737
| 0
| 0
| 0
| 20.133451
| 18.579226
| 77.258758
| 0
| 23.979927
| 37.253654
| 0
| -2.050176
| -3.273171
| -7.760121
| -0.699707
| -9.37583
| 0.875
| 35
| 8
| 17
| 0
| 2
| 2
| 0
| 0
| 0
| 13
| 8
| 19
| 11
| 0
| 2
| 2
| 2
| -5.1308
| 112.4927
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
|
2,469
| 11.977996
| 11.977996
| 0.018701
| -4.191025
| 0.619558
| 364.423
| 344.263
| 364.109293
| 134
| 0
| 0.335307
| -0.477638
| 0.477638
| 0.335307
| 1.24
| 1.92
| 2.48
| 32.233117
| 10.146668
| 2.22965
| -2.167753
| 2.367028
| -2.159155
| 7.888817
| 0.069637
| 2.555638
| 2.591804
| 850.84197
| 18.449383
| 13.728578
| 14.545074
| 11.824717
| 7.735183
| 9.281503
| 5.396674
| 6.926518
| 3.417228
| 4.333526
| 2.179848
| 2.881117
| -2.58
| 286,067.909925
| 18.754296
| 7.996833
| 4.944533
| 146.033038
| 15.160179
| 10.644995
| 5.749512
| 10.023291
| 0
| 5.969305
| 0
| 18.351308
| 0
| 0
| 31.54366
| 30.68629
| 6.544756
| 11.250838
| 23.055725
| 21.679983
| 0
| 0
| 5.138974
| 24.660864
| 11.861545
| 48.028021
| 0
| 11.499024
| 15.192625
| 5.687386
| 11.499024
| 0
| 26.038386
| 10.023291
| 0
| 30.123369
| 47.360053
| 0
| 0
| 0
| 118.72
| 15.992596
| 18.318862
| 0
| 21.895833
| 12.294268
| 18.90801
| 6.066367
| 30.331835
| 6.923737
| 5.316789
| 9.875837
| 29.673978
| 0
| 10.948286
| 17.5568
| 0.073762
| -0.862479
| 10.929041
| 1.745363
| 2.542941
| -4.191025
| 0.235294
| 25
| 4
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 3
| 8
| 8
| 0
| 0
| 0
| 2
| 3.0365
| 94.6882
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
|
2,470
| 12.184329
| 12.184329
| 0.217708
| 0.217708
| 0.857226
| 373.457
| 346.241
| 373.21139
| 146
| 0
| 0.227449
| -0.492842
| 0.492842
| 0.227449
| 1.111111
| 1.851852
| 2.555556
| 16.507847
| 10.176538
| 2.210428
| -2.223756
| 2.337028
| -2.350307
| 5.913792
| -0.130516
| 2.931051
| 1.869651
| 826.58756
| 19.388541
| 16.195398
| 16.195398
| 13.066412
| 9.289457
| 9.289457
| 6.604576
| 6.604576
| 4.814044
| 4.814044
| 3.346871
| 3.346871
| -2.77
| 1,419,249.998776
| 19.004448
| 8.28213
| 3.989335
| 158.809066
| 25.007213
| 5.817863
| 11.499024
| 11.855519
| 0
| 0
| 4.794537
| 4.983979
| 4.983979
| 0
| 6.923737
| 18.90801
| 44.052439
| 19.736296
| 14.268263
| 28.576307
| 0
| 14.867867
| 0
| 26.186202
| 51.032198
| 12.132734
| 0
| 11.499024
| 20.107303
| 11.766202
| 11.499024
| 0
| 61.173667
| 4.794537
| 0
| 26.186202
| 12.132734
| 0
| 10.902925
| 0
| 93.81
| 0
| 4.794537
| 0
| 5.90718
| 48.292261
| 31.31738
| 0
| 20.285962
| 17.890014
| 14.867867
| 15.207393
| 10.701419
| 0
| 25.389704
| 0.727752
| 6.901047
| 2.389265
| 3.602641
| 2.345637
| 4.938799
| 3.170402
| 0.526316
| 27
| 2
| 8
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 1
| 8
| 5
| 0
| 1
| 1
| 3
| 2.068
| 105.3724
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 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
| 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
|
CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
|
2,471
| 9.767009
| 9.767009
| 0.036169
| -0.60095
| 0.831862
| 248.326
| 228.166
| 248.152478
| 98
| 0
| 0.136693
| -0.489455
| 0.489455
| 0.136693
| 1.388889
| 2.055556
| 2.666667
| 16.489657
| 10.101868
| 2.126835
| -2.225612
| 2.160512
| -2.420388
| 5.419289
| 0.099904
| 2.329615
| 2.431742
| 418.537548
| 13.596012
| 11.10364
| 11.10364
| 8.420834
| 5.972005
| 5.972005
| 5.203691
| 5.203691
| 2.306752
| 2.306752
| 1.353769
| 1.353769
| -1.57
| 7,715.685028
| 14.490864
| 6.386164
| 5.173206
| 108.201161
| 15.160179
| 24.529581
| 0
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 12.132734
| 32.903946
| 12.083682
| 5.563451
| 9.84339
| 0
| 5.261892
| 5.316789
| 0
| 32.414103
| 13.151638
| 29.82892
| 0
| 11.818733
| 10.053652
| 0
| 5.749512
| 0
| 29.901057
| 0
| 11.331113
| 26.334663
| 24.265468
| 0
| 0
| 0
| 65.28
| 6.103966
| 5.106527
| 0
| 12.145807
| 17.85772
| 0
| 0
| 24.265468
| 20.771212
| 11.38601
| 9.998755
| 5.442531
| 0
| 0
| 21.847362
| 0.443905
| 0.509082
| 9.049865
| -0.60095
| 6.724871
| 0
| 0.5
| 18
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 4
| 5
| 0
| 0
| 0
| 1
| 1.68608
| 70.4145
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)NCC(COC1=CC=CC=C1C#N)O
|
2,472
| 12.692735
| 12.692735
| 0.045654
| 0.045654
| 0.891013
| 288.435
| 260.211
| 288.220164
| 116
| 0
| 0.241245
| -0.324235
| 0.324235
| 0.241245
| 1.285714
| 2
| 2.666667
| 16.15122
| 9.999267
| 2.280341
| -2.344092
| 2.228077
| -2.470557
| 5.957483
| -0.122021
| 2.488758
| 2.065055
| 463.856712
| 15.242276
| 13.61461
| 13.61461
| 10.130229
| 8.242826
| 8.242826
| 6.157161
| 6.157161
| 4.444517
| 4.444517
| 3.134886
| 3.134886
| -1.35
| 57,281.243752
| 16.028029
| 7.599377
| 4.068068
| 128.276095
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 37.964482
| 57.326355
| 5.687386
| 6.041841
| 4.794537
| 11.594566
| 0
| 4.89991
| 0
| 58.917161
| 18.406301
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 29.938443
| 4.794537
| 13.847474
| 50.154748
| 18.199101
| 0
| 0
| 0
| 32.34
| 0
| 4.794537
| 0
| 11.949021
| 0
| 42.745445
| 19.262465
| 0
| 6.066367
| 43.120644
| 0
| 0
| 0
| 15.063707
| 3.174008
| 3.265787
| 0.169632
| 6.189656
| 5.721966
| 8.415243
| 0
| 0.611111
| 21
| 1
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 5
| 0
| 1
| 1
| 2
| 3.89654
| 88.6657
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
|
2,473
| 9.803432
| 9.803432
| 0.011944
| -0.554811
| 0.86532
| 271.788
| 249.612
| 271.133907
| 102
| 0
| 0.137789
| -0.48927
| 0.48927
| 0.137789
| 1.388889
| 2.055556
| 2.666667
| 35.495692
| 10.102092
| 2.127307
| -2.226405
| 2.247248
| -2.420275
| 6.315711
| 0.100068
| 2.264896
| 2.42353
| 387.870648
| 13.759149
| 11.457041
| 12.21297
| 8.276676
| 6.098064
| 6.476029
| 5.529605
| 5.936805
| 2.385946
| 2.698195
| 1.390088
| 1.562191
| -0.77
| 6,287.350026
| 15.288038
| 6.412266
| 5.714935
| 114.111847
| 15.160179
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.667307
| 45.391134
| 12.083682
| 5.022633
| 9.84339
| 11.60094
| 0
| 5.316789
| 0
| 39.33784
| 13.151638
| 28.785186
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 11.60094
| 29.901057
| 0
| 6.923737
| 26.334663
| 18.199101
| 5.022633
| 0
| 0
| 41.49
| 6.103966
| 5.106527
| 0
| 12.145807
| 17.316902
| 5.563451
| 0
| 6.066367
| 19.056471
| 26.088
| 16.337803
| 5.52267
| 6.007072
| 0
| 13.590621
| 1.068339
| 0.617107
| 5.588321
| -0.554811
| 8.855126
| 0
| 0.571429
| 18
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 5
| 0
| 0
| 0
| 1
| 2.77622
| 75.4465
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O
|
2,474
| 12.194759
| 12.194759
| 0.029393
| -0.908615
| 0.686738
| 467.65
| 426.322
| 467.303559
| 186
| 0
| 0.165241
| -0.504247
| 0.504247
| 0.165241
| 1.147059
| 1.911765
| 2.588235
| 16.556462
| 9.328572
| 2.819471
| -2.751901
| 2.775942
| -2.82813
| 5.629744
| -0.312122
| 3.527216
| 1.474173
| 1,056.945705
| 23.888541
| 21.4862
| 21.4862
| 16.016588
| 13.553135
| 13.553135
| 13.794864
| 13.794864
| 11.85682
| 11.85682
| 9.580257
| 9.580257
| -1.3
| 83,988,563.283992
| 21.94039
| 6.330274
| 2.250288
| 203.365476
| 19.686781
| 11.705017
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 26.837579
| 81.37696
| 42.007733
| 5.601051
| 19.686781
| 0
| 0
| 4.89991
| 22.665793
| 101.403599
| 20.19931
| 23.259637
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 58.660184
| 16.572675
| 22.665793
| 77.346782
| 12.132734
| 0
| 0
| 0
| 62.16
| 11.202102
| 10.213055
| 0
| 34.016356
| 11.791353
| 44.566771
| 30.513303
| 0
| 20.099902
| 31.737488
| 9.473726
| 13.455822
| 0
| 2.821183
| 23.15768
| 0.782725
| 1.802312
| 4.46035
| 7.635079
| 10.805138
| 1.829711
| 0.793103
| 34
| 2
| 5
| 5
| 2
| 7
| 1
| 0
| 1
| 5
| 2
| 5
| 4
| 4
| 1
| 5
| 8
| 4.4138
| 130.1996
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
|
2,475
| 12.509903
| 12.509903
| 0.006755
| 0.006755
| 0.551663
| 385.512
| 354.264
| 385.247775
| 152
| 0
| 0.229234
| -0.338261
| 0.338261
| 0.229234
| 0.857143
| 1.464286
| 2.107143
| 16.177638
| 9.760673
| 2.442249
| -2.372089
| 2.463986
| -2.479657
| 5.981184
| -0.152983
| 3.150118
| 1.15547
| 661.296174
| 19.39913
| 16.68411
| 16.68411
| 13.651397
| 10.728034
| 10.728034
| 8.584362
| 8.584362
| 6.632111
| 6.632111
| 4.993324
| 4.993324
| -2.02
| 3,863,909.265079
| 19.303109
| 8.55356
| 4.345937
| 166.659767
| 4.89991
| 0
| 0
| 17.762699
| 0
| 0
| 19.388894
| 9.967957
| 0
| 0
| 12.841643
| 43.7094
| 57.959112
| 0
| 9.589074
| 17.762699
| 0
| 19.767777
| 5.41499
| 51.366573
| 44.168448
| 18.460054
| 0
| 0
| 4.89991
| 5.948339
| 0
| 0
| 70.850674
| 9.589074
| 5.41499
| 51.366573
| 18.460054
| 0
| 0
| 0
| 69.64
| 0
| 9.589074
| 0
| 17.22935
| 19.3864
| 64.355408
| 17.741553
| 12.393687
| 6.066367
| 19.767777
| 0
| 0
| 0
| 39.873768
| 0
| 0.006755
| 0.93848
| 1.838452
| 11.10217
| 5.490374
| 0
| 0.714286
| 28
| 0
| 7
| 1
| 2
| 3
| 0
| 1
| 1
| 6
| 0
| 7
| 6
| 1
| 2
| 3
| 4
| 2.0882
| 106.774
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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
| 1
| 0
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
|
2,476
| 10.473841
| 10.473841
| 0.047575
| -3.398778
| 0.453313
| 246.306
| 232.194
| 246.02318
| 86
| 0
| 0.263887
| -0.270319
| 0.270319
| 0.263887
| 0.785714
| 1.071429
| 1.285714
| 32.241236
| 10.34147
| 2.023701
| -2.011691
| 1.963741
| -2.069707
| 7.857285
| 0.273296
| 1.917791
| 3.408465
| 304.518019
| 11.242641
| 8.094413
| 9.727407
| 6.207107
| 3.893847
| 7.52684
| 2.759306
| 6.047207
| 1.133494
| 2.323132
| 0.624725
| 1.465926
| -0.18
| 531.228068
| 13.82
| 5.64037
| 11.82
| 84.459857
| 0
| 0
| 0
| 0
| 20.236254
| 0
| 8.366171
| 0
| 16.835594
| 0
| 0
| 12.841643
| 0
| 25.725302
| 25.201765
| 20.236254
| 0
| 0
| 0
| 12.841643
| 25.725302
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.560896
| 28.602425
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 86.74
| 20.236254
| 16.835594
| 0
| 13.213764
| 12.841643
| 12.511538
| 0
| 0
| 0
| 8.366171
| 0
| 50.752819
| 0
| 0
| 0
| 0
| 0
| 0
| 2.782921
| 0.095149
| -6.797556
| 1
| 14
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 8
| 7
| 0
| 0
| 0
| 0
| -0.281
| 50.8256
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CS(=O)(=O)OCCCCOS(=O)(=O)C
|
2,477
| 11.775694
| 11.775694
| 0.087407
| -1.094583
| 0.679143
| 212.249
| 196.121
| 212.116092
| 84
| 0
| 0.327632
| -0.276814
| 0.327632
| 0.276814
| 1.133333
| 1.6
| 1.933333
| 16.197656
| 9.702763
| 2.51351
| -2.368754
| 2.35253
| -2.638437
| 6.188352
| -0.148048
| 2.169489
| 3.105335
| 291.789362
| 11.637828
| 9.216309
| 9.216309
| 6.984435
| 5.154413
| 5.154413
| 3.871574
| 3.871574
| 3.2758
| 3.2758
| 2.029272
| 2.029272
| -1.39
| 1,757.286446
| 11.683475
| 4.001507
| 1.619083
| 88.60219
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 0
| 27.192033
| 12.338728
| 0
| 0
| 14.383612
| 17.845474
| 0
| 10.633577
| 11.332897
| 33.612855
| 0
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 11.332897
| 33.612855
| 0
| 0
| 0
| 0
| 75.27
| 23.260464
| 14.383612
| 0
| 5.917906
| 12.841643
| 0
| 0
| 6.923737
| 13.847474
| 10.633577
| 0
| 0
| 0
| 34.486026
| 4.313889
| -1.094583
| -1.04463
| -0.72465
| 1.106968
| 5.540314
| 0
| 0.7
| 15
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 3
| 0
| 1
| 1
| 1
| 0.7949
| 53.8604
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCC(C)C1(C(=O)NC(=O)NC1=O)CC
|
2,478
| 11.868078
| 11.868078
| 0.269753
| -0.269753
| 0.384464
| 306.45
| 276.21
| 306.230728
| 124
| 0
| 0.337621
| -0.462045
| 0.462045
| 0.337621
| 1
| 1.545455
| 2.090909
| 16.53274
| 10.186209
| 2.075684
| -2.212603
| 2.071921
| -2.277648
| 5.892215
| 0.048749
| 2.532643
| 2.257866
| 409.600262
| 16.208896
| 14.014423
| 14.014423
| 10.668234
| 8.419863
| 8.419863
| 5.660229
| 5.660229
| 3.654012
| 3.654012
| 2.25441
| 2.25441
| -1.55
| 75,523.427264
| 18.4989
| 11.075278
| 7.455942
| 134.1855
| 15.37044
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 26.689118
| 56.617446
| 12.232143
| 12.170333
| 9.5314
| 11.656692
| 0
| 4.89991
| 0
| 45.951583
| 31.974819
| 29.82892
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 37.110366
| 4.736863
| 0
| 56.309571
| 24.265468
| 0
| 0
| 0
| 55.56
| 0
| 4.794537
| 0
| 5.969305
| 17.85772
| 26.055091
| 25.683286
| 24.265468
| 0
| 18.747384
| 10.47053
| 5.320873
| 0
| 14.34432
| 0
| 6.8142
| -0.269753
| 6.833913
| 5.779284
| 8.177163
| 0
| 0.611111
| 22
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 1
| 4
| 11
| 0
| 0
| 0
| 1
| 3.7179
| 92.0099
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N
|
2,479
| 11.821944
| 11.821944
| 0.170974
| -1.190648
| 0.551384
| 224.26
| 208.132
| 224.116092
| 88
| 0
| 0.327632
| -0.276812
| 0.327632
| 0.276812
| 1.25
| 1.75
| 2.125
| 16.197557
| 9.744899
| 2.488373
| -2.338106
| 2.327612
| -2.62118
| 6.18779
| -0.14496
| 2.129905
| 3.054852
| 327.138838
| 12.344935
| 9.500766
| 9.500766
| 7.419557
| 5.198925
| 5.198925
| 4.410249
| 4.410249
| 2.572924
| 2.572924
| 1.977317
| 1.977317
| -1.65
| 2,466.429987
| 12.419686
| 4.467036
| 2.126885
| 94.277529
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 6.578936
| 19.923495
| 18.759549
| 0
| 0
| 14.383612
| 17.845474
| 0
| 10.633577
| 11.332897
| 26.689118
| 0
| 12.654956
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 11.332897
| 26.689118
| 12.654956
| 0
| 0
| 0
| 75.27
| 23.260464
| 14.383612
| 0
| 12.338728
| 6.420822
| 0
| 6.07602
| 0
| 13.847474
| 17.212513
| 0
| 0
| 0
| 34.615882
| 4.266389
| -1.190648
| -0.894118
| -0.751441
| 2.150228
| 7.387043
| 0
| 0.545455
| 16
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 4
| 0
| 1
| 1
| 1
| 0.961
| 58.3834
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C
|
2,480
| 11.367756
| 11.367756
| 0.279213
| -0.279213
| 0.452921
| 193.246
| 178.126
| 193.110279
| 76
| 0
| 0.33762
| -0.462097
| 0.462097
| 0.33762
| 1.357143
| 2
| 2.571429
| 16.532663
| 10.186792
| 2.045927
| -2.029894
| 2.065576
| -2.056644
| 5.892153
| 0.049957
| 2.188858
| 2.481073
| 292.660771
| 10.388905
| 8.324568
| 8.324568
| 6.736382
| 4.764073
| 4.764073
| 3.111481
| 3.111481
| 1.877433
| 1.877433
| 1.01174
| 1.01174
| -1.51
| 1,497.178752
| 10.570064
| 5.269485
| 3.088363
| 83.871072
| 10.47053
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 13.344559
| 30.68629
| 5.687386
| 12.170333
| 9.5314
| 11.656692
| 0
| 0
| 0
| 19.76538
| 12.340549
| 29.82892
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 12.576187
| 4.736863
| 0
| 30.123369
| 24.265468
| 0
| 0
| 0
| 52.32
| 0
| 4.794537
| 0
| 5.969305
| 17.85772
| 12.841643
| 0
| 24.265468
| 0
| 6.923737
| 10.47053
| 5.028592
| 0
| 11.367756
| 0
| 6.695816
| -0.279213
| 6.722275
| 1.92632
| 2.538454
| 0
| 0.363636
| 14
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 3
| 4
| 0
| 0
| 0
| 1
| 2.2257
| 56.0449
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCOC(=O)C1=CC=C(C=C1)N
|
2,481
| 11.861671
| 11.861671
| 0.057454
| -0.449014
| 0.390538
| 272.256
| 260.16
| 272.068473
| 102
| 0
| 0.189075
| -0.507823
| 0.507823
| 0.189075
| 0.85
| 1.6
| 2.25
| 16.303293
| 10.075956
| 2.083438
| -2.011913
| 2.260629
| -1.938828
| 6.082025
| 0.104049
| 2.39561
| 2.218966
| 688.658383
| 14.698306
| 10.315905
| 10.315905
| 9.469234
| 5.735303
| 5.735303
| 4.147188
| 4.147188
| 2.673403
| 2.673403
| 1.634216
| 1.634216
| -2.95
| 28,423.907739
| 13.480936
| 5.357135
| 2.892232
| 114.232178
| 20.42611
| 11.499024
| 17.282269
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.142387
| 35.90494
| 6.066367
| 5.563451
| 25.220647
| 11.859265
| 0
| 0
| 0
| 0
| 0
| 53.601126
| 0
| 22.998047
| 0
| 0
| 22.998047
| 0
| 26.209355
| 0
| 0
| 15.92144
| 42.474223
| 0
| 6.07602
| 0
| 97.99
| 5.783245
| 15.007592
| 0
| 28.561499
| 5.563451
| 6.066367
| 42.483876
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 11.861671
| 37.178786
| 0.577749
| -1.424546
| 7.814564
| 2.658445
| 0
| 0
| 0
| 20
| 4
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 4
| 5
| 3
| 0
| 0
| 0
| 2
| 2.4051
| 72.9077
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
|
2,482
| 2.382806
| 2.382806
| 0.215661
| 0.215661
| 0.590255
| 317.476
| 290.26
| 317.21435
| 124
| 0
| 0.02399
| -0.297841
| 0.297841
| 0.02399
| 0.75
| 1.416667
| 2.125
| 15.081274
| 9.865297
| 2.128208
| -2.209038
| 2.231866
| -2.174961
| 5.850795
| 0.319989
| 2.546569
| 1.720273
| 804.058252
| 17.15649
| 15.21228
| 15.21228
| 11.431672
| 8.67951
| 8.67951
| 7.757486
| 7.757486
| 4.59265
| 4.59265
| 3.198893
| 3.198893
| -2.12
| 264,170.841692
| 16.727832
| 6.78282
| 3.853992
| 145.48459
| 0
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 87.501249
| 39.925465
| 13.089513
| 0
| 0
| 10.772448
| 0
| 4.89991
| 0
| 39.275715
| 7.047672
| 83.420392
| 0
| 0
| 0
| 0
| 0
| 0
| 11.947582
| 18.504503
| 0
| 37.461566
| 66.730038
| 0
| 10.772448
| 0
| 3.24
| 0
| 0
| 0
| 5.41499
| 0
| 13.089513
| 27.462803
| 0
| 0
| 99.448831
| 0
| 0
| 0
| 2.382806
| 2.673945
| 4.364369
| 0
| 24.265986
| 0
| 8.702335
| 2.193892
| 0.304348
| 24
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 0
| 0
| 0
| 3
| 5.7693
| 104.261
| 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
| 3
| 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
|
CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32
|
2,483
| 12.392908
| 12.392908
| 0.025492
| -1.620976
| 0.118984
| 555.582
| 514.254
| 555.275172
| 222
| 0
| 0.248699
| -0.393566
| 0.393566
| 0.248699
| 0.894737
| 1.5
| 2.078947
| 16.737953
| 9.83167
| 2.525141
| -2.475344
| 2.322219
| -2.686982
| 5.803857
| -0.306646
| 3.161695
| 1.835444
| 770.103344
| 28.308672
| 20.676926
| 20.676926
| 17.941197
| 12.473585
| 12.473585
| 9.843622
| 9.843622
| 7.152881
| 7.152881
| 4.839579
| 4.839579
| -1.13
| 162,645,112.127631
| 31.398349
| 13.485555
| 6.596932
| 218.105364
| 82.944602
| 61.039664
| 12.580053
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 12.586597
| 18.690564
| 59.487681
| 5.90718
| 0
| 5.316789
| 22.93467
| 104.586883
| 19.696395
| 0
| 0
| 0
| 28.251459
| 0
| 0
| 0
| 153.094506
| 23.741989
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 311.71
| 104.259302
| 40.540229
| 0
| 25.931156
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 41.882122
| 22.719675
| 0
| 12.392908
| 73.962492
| 23.330178
| -0.807158
| -3.290599
| -16.876934
| -0.763896
| 0
| 0.952381
| 38
| 16
| 17
| 1
| 2
| 3
| 0
| 0
| 0
| 16
| 12
| 17
| 10
| 1
| 2
| 3
| 3
| -7.7851
| 125.4189
| 0
| 7
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N
|
2,484
| 11.798709
| 11.798709
| 0.100222
| -1.041636
| 0.539775
| 315.41
| 286.178
| 315.204573
| 128
| 0
| 0.306151
| -0.481219
| 0.481219
| 0.306151
| 1.181818
| 1.863636
| 2.409091
| 16.542775
| 9.991963
| 2.153186
| -2.167361
| 2.111041
| -2.319131
| 5.781707
| -0.151921
| 2.447178
| 3.936041
| 356.445328
| 16.957819
| 13.891762
| 13.891762
| 10.383448
| 8.064576
| 8.064576
| 5.618919
| 5.618919
| 3.479655
| 3.479655
| 2.068727
| 2.068727
| -1.59
| 39,377.545938
| 20.41
| 12.004119
| 11.11137
| 132.15559
| 15.160179
| 6.103966
| 0
| 5.90718
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 33.109939
| 19.262465
| 6.544756
| 19.262465
| 24.227002
| 17.84579
| 0
| 5.316789
| 5.917906
| 71.820929
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 35.60104
| 19.120475
| 5.917906
| 65.716963
| 0
| 0
| 0
| 0
| 92.7
| 18.042577
| 14.383612
| 0
| 25.169645
| 12.462662
| 25.683286
| 0
| 6.923737
| 0
| 19.164263
| 9.84339
| 5.006352
| 0
| 33.499364
| 11.34947
| 0
| -1.288964
| 0
| 3.566046
| 6.534398
| 0
| 0.8125
| 22
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 6
| 12
| 0
| 0
| 0
| 0
| 2.5056
| 83.3565
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
|
2,485
| 11.949693
| 11.949693
| 0.126633
| -0.603134
| 0.875191
| 327.468
| 298.236
| 327.219829
| 130
| 0
| 0.115393
| -0.507956
| 0.507956
| 0.115393
| 1.083333
| 1.916667
| 2.708333
| 16.290363
| 9.492673
| 2.627549
| -2.639311
| 2.582172
| -2.723271
| 5.476048
| -0.168856
| 2.526212
| 1.591623
| 655.238872
| 16.363597
| 14.506567
| 14.506567
| 11.622759
| 9.911784
| 9.911784
| 8.816706
| 8.816706
| 7.797729
| 7.797729
| 6.318624
| 6.318624
| -1.06
| 367,619.466099
| 15.214983
| 5.217541
| 1.914825
| 144.230511
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 25.328832
| 74.247229
| 18.001588
| 5.601051
| 10.213055
| 0
| 0
| 4.89991
| 5.917906
| 74.845277
| 13.089513
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 39.845369
| 11.835812
| 5.917906
| 62.493476
| 18.199101
| 0
| 0
| 0
| 43.7
| 5.601051
| 10.213055
| 0
| 11.456831
| 5.749512
| 44.566771
| 43.354946
| 0
| 12.132734
| 10.966277
| 0
| 0
| 0
| 2.628168
| 22.024439
| 1.887759
| 1.205835
| 6.169113
| 10.464601
| 2.286752
| 0
| 0.714286
| 24
| 2
| 3
| 3
| 1
| 4
| 1
| 0
| 1
| 3
| 2
| 3
| 2
| 2
| 1
| 3
| 5
| 3.3656
| 94.2256
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O
|
2,486
| 12.856059
| 12.856059
| 0.061756
| -0.606747
| 0.318867
| 452.615
| 414.311
| 452.279535
| 178
| 0
| 0.315556
| -0.493602
| 0.493602
| 0.315556
| 1.060606
| 1.727273
| 2.333333
| 16.545269
| 9.945618
| 2.520868
| -2.466139
| 2.434666
| -2.57937
| 5.780708
| -0.961252
| 2.979034
| 1.356781
| 883.873215
| 23.260938
| 19.988687
| 19.988687
| 16.029355
| 12.460616
| 12.460616
| 9.912065
| 9.912065
| 7.736468
| 7.736468
| 5.714252
| 5.714252
| -2.37
| 32,695,051.736349
| 23.776973
| 10.705654
| 5.415332
| 197.46856
| 19.063284
| 24.316141
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 43.676394
| 36.249741
| 31.246738
| 32.345118
| 23.857821
| 5.969305
| 0
| 0
| 0
| 76.098977
| 20.261436
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 54.007947
| 16.076157
| 0
| 62.493476
| 54.597304
| 0
| 0
| 0
| 55.76
| 5.917906
| 9.901065
| 0
| 18.680154
| 12.083682
| 54.630919
| 18.405095
| 0
| 30.331835
| 38.236877
| 9.473726
| 12.791381
| 0
| 12.856059
| 9.809887
| 2.14225
| 0.035071
| 18.993586
| 6.294387
| 3.709789
| 2.36759
| 0.535714
| 33
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 5
| 10
| 0
| 2
| 2
| 4
| 4.8248
| 128.9262
| 0
| 1
| 1
| 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
| 2
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
|
2,487
| 11.80236
| 11.80236
| 0.064535
| -2.175921
| 0.324257
| 394.449
| 359.169
| 394.223273
| 154
| 0
| 0.407116
| -0.445516
| 0.445516
| 0.407116
| 0.884615
| 1.461538
| 2.038462
| 31.125885
| 10.332602
| 2.181637
| -2.182176
| 2.237705
| -2.359968
| 7.386063
| 0.021409
| 2.621691
| 4.352372
| 408.714338
| 19.62311
| 16.305015
| 17.305015
| 12.527606
| 9.536274
| 11.059878
| 5.973005
| 7.505697
| 3.438028
| 4.688472
| 1.84249
| 3.000841
| -1.27
| 339,957.313736
| 24.73
| 17.159265
| 15.021765
| 157.133104
| 24.63105
| 6.606882
| 14.131903
| 0
| 0
| 12.18648
| 4.565048
| 9.589074
| 0
| 0
| 40.033676
| 19.262465
| 19.251423
| 6.606882
| 28.151596
| 20.214417
| 0
| 10.633577
| 0
| 65.400108
| 32.465187
| 0
| 0
| 0
| 10.633577
| 9.589074
| 0
| 8.027936
| 50.755633
| 18.562521
| 0
| 59.296141
| 0
| 0
| 0
| 0
| 102.96
| 26.318383
| 14.154123
| 0
| 13.213764
| 19.251423
| 38.52493
| 0
| 0
| 20.771212
| 10.633577
| 13.997473
| 27.385814
| 0
| 23.398613
| 5.236376
| 0
| 0
| 0
| 3.884096
| 6.863616
| -2.175921
| 0.882353
| 26
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 9
| 15
| 0
| 0
| 0
| 0
| 3.699
| 102.1669
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCNC(=O)OCC(COP(=O)CCCC)OC(=O)NCCCC
|
2,488
| 12.930246
| 12.930246
| 0.008887
| -1.798634
| 0.480777
| 426.465
| 400.257
| 426.167853
| 164
| 0
| 0.350976
| -0.507967
| 0.507967
| 0.350976
| 1.16129
| 1.83871
| 2.451613
| 16.614811
| 9.762941
| 2.611185
| -2.312855
| 2.444297
| -2.47071
| 5.914791
| -0.17316
| 2.987403
| 2.070824
| 1,005.087923
| 22.758784
| 17.66235
| 17.66235
| 14.673577
| 9.900625
| 9.900625
| 7.941649
| 7.941649
| 5.466326
| 5.466326
| 3.916871
| 3.916871
| -3.32
| 6,698,761.338399
| 22.367114
| 8.813523
| 4.413519
| 180.105204
| 24.793308
| 11.499024
| 6.103966
| 5.601051
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 35.914593
| 55.157752
| 6.420822
| 13.027704
| 34.382382
| 11.938611
| 0
| 0
| 0
| 44.312041
| 7.109798
| 70.804049
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 46.073008
| 31.904444
| 0
| 36.455735
| 54.113694
| 0
| 0
| 0
| 113.29
| 29.561534
| 24.908657
| 0
| 17.919845
| 23.111176
| 5.573105
| 37.441633
| 12.132734
| 19.923495
| 0
| 9.473726
| 10.462275
| 0
| 25.302562
| 30.391492
| 1.031896
| -2.63333
| 10.775192
| 0.825563
| 3.906282
| 1.188068
| 0.333333
| 31
| 3
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 7
| 3
| 7
| 6
| 0
| 1
| 1
| 3
| 2.7623
| 112.6394
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C=CC(=C1)CC2(C(C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
|
2,489
| 12.865643
| 12.865643
| 0.32775
| -0.920793
| 0.650668
| 316.332
| 299.196
| 316.122321
| 120
| 0
| 0.338572
| -0.457358
| 0.457358
| 0.338572
| 1.26087
| 1.956522
| 2.608696
| 19.142144
| 10.145939
| 2.108213
| -2.16303
| 2.226007
| -2.378844
| 5.70987
| -0.055987
| 2.540791
| 2.072148
| 701.239597
| 16.819626
| 12.517091
| 12.517091
| 10.952397
| 6.947262
| 6.947262
| 4.910999
| 4.910999
| 3.086196
| 3.086196
| 1.853022
| 1.853022
| -2.86
| 131,308.06265
| 16.509479
| 7.417156
| 4.824325
| 132.912204
| 10.47053
| 17.316245
| 0
| 0
| 0
| 6.031115
| 5.207253
| 9.184952
| 5.063218
| 0
| 24.284774
| 48.885391
| 0
| 6.041841
| 19.129068
| 12.107135
| 0
| 5.063218
| 5.733667
| 12.965578
| 0
| 65.987629
| 0
| 11.499024
| 10.47053
| 9.184952
| 11.499024
| 0
| 22.343426
| 0
| 5.817221
| 12.487189
| 54.606957
| 0
| 6.07602
| 0
| 75.79
| 12.072955
| 14.392205
| 0
| 5.817221
| 16.562241
| 5.563451
| 24.265468
| 37.274879
| 6.066367
| 0
| 10.47053
| 18.497672
| 0
| 10.850903
| 9.83688
| 5.797115
| 0.781812
| 11.419902
| 3.357257
| 1.625126
| 0
| 0.117647
| 23
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 6
| 5
| 0
| 0
| 0
| 2
| 3.7896
| 84.6209
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC(C=CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O
|
2,490
| 13.307339
| 13.307339
| 0.04134
| -4.547181
| 0.059088
| 715.679
| 677.375
| 715.203677
| 264
| 0
| 0.469076
| -0.481229
| 0.481229
| 0.469076
| 1.041667
| 1.729167
| 2.333333
| 32.166496
| 10.096815
| 2.226597
| -2.232073
| 2.352076
| -2.407173
| 8.001271
| -0.140229
| 2.989557
| 2.057283
| 1,550.448352
| 35.854796
| 25.624356
| 27.33528
| 22.567277
| 14.41587
| 17.100867
| 10.185587
| 12.410539
| 6.480469
| 7.91678
| 4.144643
| 5.231555
| -4.49
| 9,295,618,897.958736
| 39.687716
| 19.35999
| 14.513404
| 277.603482
| 51.984678
| 11.859704
| 0
| 17.762699
| 11.466447
| 19.761308
| 28.496433
| 9.359585
| 4.983979
| 11.761885
| 0
| 56.369576
| 30.761172
| 23.676041
| 53.061359
| 66.69832
| 0
| 20.601534
| 0
| 44.566771
| 47.569347
| 45.746175
| 0
| 0
| 32.560089
| 17.453588
| 0
| 19.584582
| 96.871928
| 34.687766
| 0
| 48.025548
| 29.060005
| 0
| 0
| 0
| 317.66
| 49.597597
| 38.438799
| 0
| 79.264852
| 18.52903
| 11.761885
| 29.165378
| 0
| 0
| 25.125281
| 26.360686
| 15.004965
| 1.033287
| 97.624955
| 23.073769
| 11.359196
| -4.432685
| 4.206138
| 0.327721
| 0.155391
| -4.547181
| 0.444444
| 48
| 11
| 19
| 0
| 0
| 0
| 1
| 1
| 2
| 12
| 9
| 21
| 21
| 0
| 0
| 0
| 2
| -0.3132
| 174.1231
| 2
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2=C(NC(=NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O
|
2,491
| 12.819643
| 12.819643
| 0.094672
| -1.227982
| 0.269025
| 500.511
| 476.319
| 500.169584
| 188
| 0
| 0.325958
| -0.481229
| 0.481229
| 0.325958
| 1.108108
| 1.891892
| 2.648649
| 16.371929
| 10.026575
| 2.361551
| -2.230969
| 2.292283
| -2.412076
| 6.055723
| -0.143206
| 3.166928
| 1.358792
| 1,643.829974
| 26.266856
| 19.946427
| 19.946427
| 17.706418
| 11.756846
| 11.756846
| 9.11596
| 9.11596
| 6.611386
| 6.611386
| 4.824252
| 4.824252
| -4.73
| 216,796,802.891589
| 23.986099
| 9.379373
| 4.605384
| 210.114022
| 25.413732
| 11.866245
| 0
| 0
| 11.466447
| 11.938611
| 14.383612
| 4.794537
| 4.983979
| 0
| 18.199101
| 65.575746
| 30.761172
| 10.902925
| 24.596666
| 45.20855
| 0
| 14.867867
| 0
| 38.896734
| 5.316789
| 81.3995
| 0
| 0
| 10.876055
| 5.687386
| 0
| 0
| 48.968553
| 22.678587
| 6.923737
| 40.150939
| 53.325474
| 0
| 21.675373
| 0
| 152.69
| 23.887631
| 24.284676
| 0
| 24.945667
| 28.882288
| 27.539987
| 4.89991
| 25.122838
| 30.331835
| 15.284746
| 5.106527
| 0
| 0
| 56.41689
| 24.081221
| 3.22308
| -2.205508
| 13.695656
| -0.503422
| 2.292083
| 0
| 0.222222
| 37
| 4
| 10
| 0
| 1
| 1
| 3
| 1
| 4
| 6
| 4
| 10
| 8
| 0
| 0
| 0
| 5
| 3.27062
| 136.5425
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 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
|
CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)C(CCC(=O)O)C(=O)O
|
2,492
| 12.765971
| 12.765971
| 0.002812
| 0.002812
| 0.618449
| 435.612
| 398.316
| 435.288577
| 172
| 0
| 0.25333
| -0.507955
| 0.507955
| 0.25333
| 1.09375
| 1.78125
| 2.375
| 16.254747
| 9.924133
| 2.341499
| -2.471525
| 2.343097
| -2.567053
| 5.93787
| 0.0306
| 2.783904
| 1.95727
| 907.372409
| 23.250348
| 19.867947
| 19.867947
| 15.387779
| 11.679065
| 11.679065
| 8.734389
| 8.734389
| 6.568505
| 6.568505
| 4.776573
| 4.776573
| -2.63
| 12,797,761.539855
| 24.021138
| 10.795185
| 5.22219
| 192.502452
| 10.006437
| 5.749512
| 0
| 0
| 5.90718
| 0
| 14.594357
| 0
| 0
| 6.578936
| 30.341488
| 63.08732
| 50.370915
| 6.041841
| 9.901065
| 5.90718
| 0
| 14.699729
| 0
| 45.820471
| 32.723782
| 77.876247
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 70.5209
| 0
| 0
| 55.221681
| 61.185892
| 0
| 0
| 0
| 47.02
| 0
| 9.901065
| 0
| 17.698532
| 30.736646
| 30.761172
| 0
| 6.066367
| 49.088873
| 48.425331
| 0
| 0
| 0
| 19.575586
| 10.181392
| 2.899338
| 0.335474
| 16.281437
| 1.969467
| 16.59064
| 0
| 0.444444
| 32
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 5
| 8
| 0
| 1
| 1
| 3
| 4.5442
| 131.0433
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)O)N3CC(N(CC3C)CC=C)C
|
2,493
| 11.97907
| 11.97907
| 0.014755
| -4.487698
| 0.094005
| 538.707
| 483.267
| 538.374689
| 216
| 0
| 0.406812
| -0.756117
| 0.756117
| 0.406812
| 0.805556
| 1.305556
| 1.777778
| 31.204695
| 10.045074
| 2.194984
| -2.279185
| 2.378711
| -2.374858
| 7.45402
| -0.87
| 2.805274
| 3.876062
| 572.986173
| 27.125263
| 23.764544
| 24.658972
| 17.093465
| 13.96042
| 15.421013
| 10.53856
| 11.949385
| 5.853852
| 6.817952
| 3.578079
| 4.306713
| -0.7
| 27,549,236.972197
| 35.3
| 22.298851
| 24.970752
| 220.342019
| 33.214451
| 13.151638
| 6.103966
| 0
| 7.822697
| 6.09324
| 4.565048
| 4.794537
| 0
| 0
| 90.394418
| 6.420822
| 13.654554
| 34.35678
| 37.257248
| 13.915937
| 0
| 5.316789
| 0
| 102.919206
| 61.162972
| 0
| 0
| 0
| 10.2102
| 4.794537
| 0
| 7.822697
| 77.84321
| 23.086269
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 106.15
| 20.019904
| 14.252997
| 0
| 19.820646
| 17.634669
| 12.841643
| 84.097531
| 0
| 21.143016
| 12.240526
| 18.52122
| 33.127016
| 0
| 23.555092
| 2.347016
| 0
| 0
| 0
| 16.511677
| 3.020557
| 2.744199
| 0.961538
| 36
| 1
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 10
| 25
| 0
| 0
| 0
| 0
| 5.4167
| 142.8696
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
|
2,494
| 12.090181
| 12.090181
| 0.077255
| -4.237698
| 0.082697
| 539.715
| 483.267
| 539.381965
| 216
| 0
| 0.472026
| -0.441301
| 0.472026
| 0.441301
| 0.805556
| 1.305556
| 1.777778
| 31.204695
| 10.045074
| 2.257295
| -2.240923
| 2.427638
| -2.37096
| 7.469338
| -0.869966
| 2.805274
| 3.876062
| 572.986173
| 27.125263
| 23.80351
| 24.697937
| 17.093465
| 13.977846
| 15.473291
| 10.559902
| 12.013412
| 5.863912
| 6.848135
| 3.584541
| 4.326097
| -0.7
| 27,549,236.972197
| 35.3
| 22.298851
| 24.970752
| 220.342019
| 24.166957
| 13.151638
| 6.103966
| 0
| 0
| 13.915937
| 9.047494
| 9.359585
| 0
| 0
| 90.394418
| 6.420822
| 13.654554
| 34.35678
| 37.257248
| 13.915937
| 0
| 5.316789
| 0
| 102.919206
| 61.162972
| 0
| 0
| 0
| 5.316789
| 4.794537
| 0
| 7.822697
| 82.736621
| 23.086269
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 103.32
| 20.019904
| 14.252997
| 0
| 19.820646
| 17.634669
| 12.841643
| 84.097531
| 0
| 21.143016
| 12.240526
| 18.52122
| 33.536313
| 0
| 21.462823
| 2.362641
| 0
| 0
| 0
| 16.64516
| 3.23085
| 3.067769
| 0.961538
| 36
| 2
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 10
| 25
| 0
| 0
| 0
| 0
| 6.0487
| 145.0884
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC
|
2,495
| 6.230412
| 6.230412
| 0.884567
| 0.884567
| 0.126423
| 512.786
| 464.402
| 512.3868
| 202
| 0
| 0.214274
| -0.397849
| 0.397849
| 0.214274
| 0.473684
| 0.789474
| 1.157895
| 14.976038
| 10.047247
| 2.154141
| -2.074949
| 2.203319
| -2.378107
| 5.880604
| -0.677581
| 2.916494
| 1.025658
| 1,224.121549
| 26.744065
| 23.722125
| 23.722125
| 18.558551
| 14.913634
| 14.913634
| 11.062336
| 11.062336
| 8.105428
| 8.105428
| 5.948866
| 5.948866
| -3.14
| 371,096,974.220276
| 27.883037
| 14.134139
| 7.243215
| 229.229921
| 11.467335
| 13.089513
| 11.387856
| 11.033401
| 0
| 0
| 0
| 0
| 9.134199
| 0
| 75.632041
| 24.974377
| 50.954586
| 22.147221
| 9.134199
| 33.180622
| 0
| 0
| 0
| 103.986847
| 11.467335
| 72.051527
| 0
| 0
| 20.601534
| 11.374773
| 0
| 0
| 0
| 13.089513
| 13.847474
| 88.437715
| 60.663671
| 0
| 21.80585
| 0
| 59.8
| 0
| 0
| 0
| 0
| 0
| 24.464285
| 110.243565
| 0
| 0
| 83.645344
| 11.467335
| 4.868032
| 0
| 0
| 2.337983
| 19.269641
| 0
| 21.245335
| 16.105185
| 6.507157
| 0
| 0.470588
| 38
| 4
| 4
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 2
| 4
| 15
| 0
| 0
| 0
| 4
| 7.73064
| 161.9888
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
|
2,496
| 12.249623
| 12.249623
| 0.064874
| -0.830275
| 0.063075
| 537.914
| 470.378
| 537.512095
| 226
| 0
| 0.219892
| -0.394124
| 0.394124
| 0.219892
| 0.605263
| 0.973684
| 1.368421
| 16.280614
| 10.040662
| 2.174174
| -2.195146
| 2.138704
| -2.445738
| 5.758195
| -0.12252
| 2.919107
| 3.631327
| 507.9594
| 27.945254
| 25.70396
| 25.70396
| 18.650596
| 16.901489
| 16.901489
| 11.592176
| 11.592176
| 7.770329
| 7.770329
| 5.117473
| 5.117473
| -0.87
| 140,367,165.715207
| 37.13
| 30.668367
| 26.725819
| 237.39259
| 15.529843
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 167.25759
| 19.262465
| 6.420822
| 18.752689
| 15.007592
| 5.90718
| 0
| 5.316789
| 0
| 192.934644
| 6.606882
| 12.15204
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.872924
| 4.794537
| 0
| 180.788837
| 12.15204
| 0
| 0
| 0
| 69.56
| 12.145807
| 15.007592
| 0
| 12.514062
| 6.420822
| 25.683286
| 134.837254
| 6.07602
| 6.07602
| 19.164263
| 0
| 0
| 0
| 12.249623
| 22.798562
| 0
| -0.064874
| -0.612918
| 35.674031
| 4.288908
| 0
| 0.911765
| 38
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 30
| 0
| 0
| 0
| 0
| 9.563
| 165.5533
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 0
|
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
|
2,497
| 11.925154
| 11.925154
| 0.025928
| -4.458831
| 0.066294
| 523.692
| 469.26
| 523.36379
| 210
| 0
| 0.30257
| -0.756117
| 0.756117
| 0.30257
| 0.771429
| 1.257143
| 1.714286
| 31.204695
| 10.045073
| 2.186963
| -2.278786
| 2.378683
| -2.373804
| 7.454019
| -0.87
| 2.753171
| 3.774053
| 554.308614
| 26.418157
| 23.264544
| 24.158972
| 16.555461
| 13.71042
| 15.171013
| 10.492684
| 11.903509
| 5.708653
| 6.672754
| 3.602487
| 4.331121
| -0.5
| 15,640,786.608214
| 34.5
| 21.57255
| 26.376017
| 214.792156
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 90.394418
| 6.420822
| 13.530619
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 109.842944
| 54.1153
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 103.738977
| 0
| 0
| 0
| 0
| 94.12
| 19.895969
| 14.252997
| 0
| 19.820646
| 17.634669
| 12.841643
| 83.973597
| 0
| 21.143016
| 6.923737
| 18.52122
| 32.998358
| 0
| 23.244231
| 0
| 0
| -0.508912
| 0
| 17.320396
| 4.400648
| 1.350834
| 0.961538
| 35
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 25
| 0
| 0
| 0
| 0
| 5.6238
| 139.0949
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
|
2,498
| 12.036265
| 12.036265
| 0.088428
| -4.208831
| 0.065253
| 524.7
| 469.26
| 524.371066
| 210
| 0
| 0.472026
| -0.457608
| 0.472026
| 0.457608
| 0.771429
| 1.257143
| 1.714286
| 31.204695
| 10.045073
| 2.253563
| -2.240535
| 2.427615
| -2.370324
| 7.469337
| -0.869966
| 2.753171
| 3.774053
| 554.308614
| 26.418157
| 23.30351
| 24.197937
| 16.555461
| 13.727846
| 15.223291
| 10.514027
| 11.967536
| 5.718714
| 6.702936
| 3.608948
| 4.350505
| -0.5
| 15,640,786.608214
| 34.5
| 21.57255
| 26.376017
| 214.792156
| 18.850168
| 19.255605
| 0
| 0
| 0
| 13.792002
| 13.842032
| 4.565048
| 0
| 0
| 90.394418
| 6.420822
| 13.530619
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 109.842944
| 54.1153
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 75.565014
| 27.880806
| 0
| 103.738977
| 0
| 0
| 0
| 0
| 91.29
| 19.895969
| 14.252997
| 0
| 19.820646
| 17.634669
| 12.841643
| 83.973597
| 0
| 21.143016
| 6.923737
| 18.52122
| 33.407655
| 0
| 21.164309
| 0
| 0
| -0.488504
| 0
| 17.433471
| 4.626567
| 1.662058
| 0.961538
| 35
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 25
| 0
| 0
| 0
| 0
| 6.2558
| 141.3137
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
|
2,499
| 11.943648
| 11.943648
| 0.026056
| -4.461184
| 0.050423
| 551.746
| 493.282
| 551.39509
| 222
| 0
| 0.30257
| -0.756117
| 0.756117
| 0.30257
| 0.72973
| 1.189189
| 1.621622
| 31.204695
| 10.038571
| 2.187116
| -2.278787
| 2.378763
| -2.373804
| 7.454021
| -0.87
| 2.800155
| 3.708465
| 583.368196
| 27.83237
| 24.678758
| 25.573185
| 17.555461
| 14.71042
| 16.171013
| 11.199791
| 12.610616
| 6.208653
| 7.172754
| 3.95604
| 4.684674
| -0.5
| 41,646,912.8763
| 36.5
| 23.393149
| 28.330578
| 227.522041
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 103.236062
| 6.420822
| 13.530619
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 122.684587
| 54.1153
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 116.58062
| 0
| 0
| 0
| 0
| 94.12
| 19.895969
| 14.252997
| 0
| 19.820646
| 17.634669
| 12.841643
| 96.81524
| 0
| 21.143016
| 6.923737
| 18.52122
| 33.052815
| 0
| 23.282836
| 0
| 0
| -0.508064
| 0
| 20.212924
| 4.412594
| 1.352451
| 0.964286
| 37
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 27
| 0
| 0
| 0
| 0
| 6.404
| 148.3289
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
|
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