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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,900
| 11.149491
| 11.149491
| 0.066389
| -0.327546
| 0.594665
| 170.212
| 156.1
| 170.105528
| 68
| 0
| 0.242523
| -0.345252
| 0.345252
| 0.242523
| 1.5
| 2.166667
| 2.75
| 16.163778
| 10.019338
| 2.253893
| -2.237023
| 2.05628
| -2.559199
| 5.941506
| -0.133558
| 1.957006
| 2.489866
| 201.234541
| 9.137828
| 7.385411
| 7.385411
| 5.592224
| 4.163902
| 4.163902
| 3.467453
| 3.467453
| 1.781991
| 1.781991
| 1.238869
| 1.238869
| -1.06
| 418.799276
| 9.031408
| 3.559264
| 2.218206
| 71.710783
| 10.633577
| 6.041841
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 13.847474
| 12.338728
| 0
| 6.544756
| 9.589074
| 11.814359
| 0
| 10.633577
| 5.917906
| 26.310137
| 6.544756
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 24.400957
| 9.589074
| 5.917906
| 20.268296
| 0
| 0
| 0
| 0
| 58.2
| 0
| 9.589074
| 0
| 24.400957
| 12.338728
| 0
| 0
| 0
| 13.847474
| 10.633577
| 0
| 0
| 0
| 22.024174
| 5.182731
| 0
| 0.2525
| -0.327546
| 0.705926
| 4.162215
| 0
| 0.75
| 12
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 1
| 1
| 1
| -0.3529
| 44.3954
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NCC(=O)N1
|
2,901
| 5.804167
| 5.804167
| 0.518796
| 0.518796
| 0.529289
| 127.231
| 110.095
| 127.1361
| 54
| 0
| 0.003878
| -0.327712
| 0.327712
| 0.003878
| 0.777778
| 1.222222
| 1.777778
| 14.613657
| 9.975352
| 2.041226
| -2.134982
| 2.145583
| -2.197874
| 4.637041
| 0.453376
| 1.787543
| 2.124789
| 62.967887
| 6.527098
| 6.104448
| 6.104448
| 4.393847
| 4.14983
| 4.14983
| 3.105197
| 3.105197
| 2.14983
| 2.14983
| 1.48772
| 1.48772
| -0.04
| 117.977822
| 7.071607
| 3.886985
| 2.850276
| 57.627905
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.104108
| 12.841643
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 50.987592
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 6.041841
| 0
| 44.945751
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 5.804167
| 0
| 0.518796
| 9.51037
| 0
| 0
| 1
| 9
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 2.058
| 40.2944
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCCC(CCC1)N
|
2,902
| 12.417842
| 12.417842
| 0.10142
| -4.10127
| 0.736555
| 379.891
| 361.747
| 379.042726
| 128
| 0
| 0.243889
| -0.367777
| 0.367777
| 0.243889
| 1.26087
| 1.913043
| 2.521739
| 35.495694
| 10.021849
| 2.328734
| -2.297715
| 2.356031
| -2.452219
| 7.900136
| 0.437949
| 2.878007
| 1.96378
| 833.020759
| 16.828063
| 12.249739
| 14.638662
| 10.665652
| 7.318768
| 10.726215
| 6.028195
| 9.647642
| 4.301061
| 7.188252
| 3.242281
| 5.753056
| -0.87
| 133,769.755804
| 16.969372
| 5.889161
| 3.481245
| 140.238769
| 5.316789
| 9.790967
| 0
| 20.046582
| 0
| 0
| 0
| 21.974568
| 4.722095
| 0
| 37.284226
| 24.471462
| 0
| 16.875795
| 16.835594
| 37.334908
| 0
| 4.722095
| 11.05688
| 48.060851
| 5.316789
| 17.155367
| 0
| 0
| 15.177857
| 5.687386
| 0
| 11.60094
| 23.00137
| 20.046582
| 5.917906
| 32.104108
| 21.923701
| 5.022633
| 0
| 0
| 118.36
| 31.107841
| 16.835594
| 0
| 9.918117
| 18.026114
| 18.90801
| 18.90801
| 0
| 0
| 10.038883
| 16.739914
| 50.397376
| 5.942572
| -0.5621
| 8.054816
| 0.295506
| 0.482328
| 2.296421
| 4.795691
| 0
| -7.924832
| 0.538462
| 23
| 4
| 7
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 3
| 10
| 3
| 1
| 0
| 1
| 3
| 1.5976
| 87.1324
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
|
2,903
| 12.516655
| 12.516655
| 0.312546
| -0.961753
| 0.816249
| 291.391
| 266.191
| 291.183444
| 116
| 0
| 0.315918
| -0.463782
| 0.463782
| 0.315918
| 1.285714
| 1.904762
| 2.47619
| 16.535439
| 9.805333
| 2.447493
| -2.310291
| 2.414633
| -2.391627
| 5.795599
| -0.152396
| 2.86834
| 2.14156
| 452.362842
| 15.294682
| 12.917666
| 12.917666
| 10.027493
| 7.615001
| 7.615001
| 6.125152
| 6.125152
| 4.158166
| 4.158166
| 2.999237
| 2.999237
| -1.39
| 61,600.474676
| 15.988744
| 7.050653
| 4.048943
| 126.26907
| 14.7433
| 12.524788
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 43.173479
| 32.500439
| 6.544756
| 5.601051
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 37.202243
| 27.246982
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 48.823776
| 9.5314
| 0
| 37.164644
| 30.331835
| 0
| 0
| 0
| 49.77
| 11.518957
| 9.901065
| 0
| 5.969305
| 25.993282
| 18.405095
| 0
| 0
| 49.327089
| 0
| 4.736863
| 5.406422
| 0
| 14.484003
| 10.872142
| -0.117537
| -0.892766
| 9.500444
| 3.250303
| 1.038616
| 3.875039
| 0.588235
| 21
| 1
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 1
| 4
| 6
| 1
| 0
| 1
| 2
| 2.1801
| 82.1138
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O
|
2,904
| 5.534722
| 5.534722
| 0.546296
| 0.546296
| 0.464132
| 85.15
| 74.062
| 85.089149
| 36
| 0
| 0.003878
| -0.327712
| 0.327712
| 0.003878
| 1.166667
| 1.666667
| 1.833333
| 14.628379
| 10.279635
| 2.071179
| -1.922662
| 2.140155
| -2.125378
| 4.67345
| 0.704135
| 1.863826
| 2.184106
| 37.203103
| 4.405777
| 3.983128
| 3.983128
| 2.893847
| 2.64983
| 2.64983
| 2.044537
| 2.044537
| 1.39983
| 1.39983
| 0.95739
| 0.95739
| -0.04
| 33.548875
| 4.127785
| 1.60566
| 0.716243
| 38.533079
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 12.841643
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 31.725127
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 6.041841
| 0
| 25.683286
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 5.534722
| 0
| 0.546296
| 5.252315
| 0
| 0
| 1
| 6
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 0.8877
| 26.4434
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(C1)N
|
2,905
| 12.188549
| 12.188549
| 0.422539
| -2.842184
| 0.605721
| 261.089
| 245.969
| 260.02482
| 84
| 0
| 0.342984
| -0.305966
| 0.342984
| 0.305966
| 1.357143
| 2
| 2.428571
| 35.496753
| 10.472555
| 2.322883
| -2.325289
| 2.474876
| -2.354185
| 7.539263
| 0.232648
| 2.186111
| 2.582264
| 201.866476
| 10.441311
| 7.9166
| 10.322885
| 6.726492
| 4.597962
| 7.244517
| 2.946928
| 5.883787
| 1.956624
| 4.595189
| 1.27831
| 3.920544
| 0.69
| 1,442.833063
| 12.758074
| 6.311144
| 3.368384
| 94.441535
| 4.523747
| 0
| 0
| 0
| 0
| 7.67028
| 4.565048
| 9.757711
| 0
| 23.20188
| 0
| 6.420822
| 31.394276
| 6.606882
| 9.088795
| 30.87216
| 0
| 9.757711
| 0
| 6.420822
| 38.001158
| 0
| 0
| 0
| 5.087295
| 0
| 0
| 30.87216
| 42.671574
| 9.088795
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 41.57
| 7.67028
| 4.565048
| 0
| 0
| 31.456402
| 12.965578
| 0
| 4.670416
| 0
| 5.087295
| 27.725627
| 19.174877
| 11.248021
| 0
| 2.90716
| 0
| 0.845077
| 0
| 0.888472
| 2.306354
| -2.842184
| 1
| 14
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 7
| 5
| 0
| 1
| 1
| 1
| 1.884
| 59.1912
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNP(=O)(OC1)N(CCCl)CCCl
|
2,906
| 13.043984
| 13.043984
| 0.023009
| -0.494207
| 0.785562
| 336.391
| 316.231
| 336.147393
| 128
| 0
| 0.202347
| -0.494037
| 0.494037
| 0.202347
| 1.36
| 2.12
| 2.84
| 16.285662
| 9.686485
| 2.626928
| -2.374063
| 2.57439
| -2.438077
| 6.232026
| -0.121428
| 3.144953
| 1.75912
| 997.534965
| 17.670844
| 14.459482
| 14.459482
| 11.836241
| 8.703129
| 8.703129
| 8.007661
| 8.007661
| 6.520547
| 6.520547
| 5.474147
| 5.474147
| -2.56
| 764,289.713675
| 14.75535
| 4.338203
| 1.544047
| 144.871549
| 14.990416
| 11.614945
| 11.56649
| 5.8831
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 12.132734
| 50.303209
| 28.5566
| 0
| 14.695602
| 22.469415
| 0
| 9.883888
| 5.917906
| 44.690705
| 0
| 46.979052
| 0
| 0
| 0
| 0
| 0
| 0
| 38.137672
| 16.009896
| 5.917906
| 37.816021
| 35.852149
| 0
| 10.902925
| 0
| 73.4
| 11.580766
| 14.695602
| 0
| 34.858506
| 0
| 17.500974
| 17.873413
| 4.89991
| 12.263211
| 30.964187
| 0
| 0
| 0
| 30.105144
| 11.899377
| 3.044229
| -0.562153
| 5.755156
| 2.86457
| 5.47701
| 0
| 0.4
| 25
| 2
| 5
| 1
| 2
| 3
| 1
| 1
| 2
| 4
| 2
| 5
| 1
| 0
| 1
| 1
| 5
| 2.8279
| 93.2825
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C1=C(N2C(C1=O)C3C(C2(C)C)CC4=C5C3=CNC5=CC=C4)O
|
2,907
| 15.12954
| 15.12954
| 0.022871
| -1.60994
| 0.147925
| 1,202.635
| 1,090.747
| 1,201.841368
| 486
| 0
| 0.245644
| -0.390126
| 0.390126
| 0.245644
| 0.458824
| 0.870588
| 1.317647
| 16.27389
| 9.910535
| 2.454597
| -2.41347
| 2.255131
| -2.632872
| 5.992891
| -0.157223
| 2.953366
| 4.320269
| 2,325.075676
| 65.976998
| 56.065193
| 56.065193
| 39.209089
| 30.561843
| 30.561843
| 26.092602
| 26.092602
| 16.076566
| 16.076566
| 10.681299
| 10.681299
| -6.13
| 127,308,461,618,425,890
| 76.882679
| 34.871505
| 21.655582
| 508.394547
| 60.67305
| 60.418408
| 0
| 64.978977
| 0
| 0
| 52.739909
| 0
| 0
| 0
| 109.084361
| 100.721484
| 49.333704
| 12.648723
| 57.846436
| 64.978977
| 0
| 55.566523
| 41.425342
| 222.750837
| 55.87846
| 12.15204
| 0
| 0
| 21.267154
| 0
| 0
| 0
| 226.785707
| 52.739909
| 41.425342
| 156.228462
| 12.15204
| 0
| 0
| 0
| 278.8
| 155.799826
| 48.257362
| 9.589074
| 55.775732
| 6.420822
| 9.799819
| 87.680727
| 54.542181
| 61.465918
| 21.267154
| 0
| 0
| 0
| 168.517642
| 23.063634
| 0
| -9.707808
| -12.327153
| 3.042918
| 29.328545
| 9.915555
| 0.790323
| 85
| 5
| 23
| 0
| 1
| 1
| 0
| 0
| 0
| 12
| 5
| 23
| 15
| 0
| 1
| 1
| 1
| 3.269
| 328.4446
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 11
| 0
| 0
| 0
| 7
| 4
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
|
2,908
| 12.588979
| 12.588979
| 0.104224
| -4.114345
| 0.657169
| 389.886
| 373.758
| 389.027076
| 130
| 0
| 0.243899
| -0.367527
| 0.367527
| 0.243899
| 1.208333
| 1.958333
| 2.541667
| 35.495694
| 9.905545
| 2.435665
| -2.345302
| 2.461909
| -2.497749
| 7.900152
| 0.362811
| 3.064183
| 1.759458
| 958.476803
| 17.275656
| 12.43782
| 14.826742
| 11.148815
| 7.485434
| 10.892881
| 6.511189
| 10.130636
| 4.981656
| 7.838263
| 3.916498
| 6.465577
| -1.13
| 315,047.003831
| 16.344471
| 5.183066
| 2.54772
| 144.908277
| 5.316789
| 9.790967
| 0
| 20.046582
| 0
| 0
| 0
| 21.974568
| 4.722095
| 0
| 23.75298
| 36.810189
| 5.917906
| 16.875795
| 16.835594
| 37.334908
| 0
| 4.722095
| 22.892692
| 28.798386
| 5.316789
| 29.307408
| 0
| 0
| 15.177857
| 5.687386
| 0
| 11.60094
| 23.00137
| 20.046582
| 17.753718
| 12.841643
| 34.075741
| 5.022633
| 0
| 0
| 118.36
| 31.107841
| 16.835594
| 0
| 15.836023
| 17.523198
| 18.90801
| 6.066367
| 0
| 0
| 22.190924
| 16.739914
| 50.921849
| 5.983781
| -0.567341
| 8.142162
| 0.294355
| 0.996834
| 2.309845
| 5.837546
| 0
| -7.974587
| 0.428571
| 24
| 4
| 7
| 2
| 1
| 3
| 1
| 0
| 1
| 5
| 3
| 10
| 2
| 1
| 0
| 1
| 4
| 1.2295
| 89.4014
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
|
2,909
| 11.486347
| 11.486347
| 0.448788
| -0.615866
| 0.886396
| 287.447
| 258.215
| 287.224915
| 116
| 0
| 0.093625
| -0.384828
| 0.384828
| 0.093625
| 0.952381
| 1.619048
| 2.285714
| 16.285093
| 9.773679
| 2.392179
| -2.372047
| 2.424331
| -2.394875
| 5.234268
| -0.037768
| 3.094659
| 1.719398
| 420.452311
| 14.545759
| 13.136703
| 13.136703
| 10.288642
| 8.791699
| 8.791699
| 6.923962
| 6.923962
| 5.56208
| 5.56208
| 4.225874
| 4.225874
| -0.86
| 130,074.710989
| 15.051788
| 6.933141
| 3.489867
| 128.718056
| 10.006437
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 49.5943
| 56.674978
| 6.544756
| 5.601051
| 5.106527
| 0
| 0
| 4.89991
| 5.917906
| 56.967624
| 19.634269
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 29.640706
| 5.601051
| 5.917906
| 56.930024
| 30.331835
| 0
| 0
| 0
| 23.47
| 5.601051
| 5.106527
| 0
| 0
| 5.917906
| 18.52903
| 58.035264
| 0
| 6.066367
| 29.165378
| 0
| 0
| 0
| 2.547978
| 11.486347
| 0.517384
| 0.448788
| 10.415227
| 9.855143
| 3.479134
| 0
| 0.684211
| 21
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 2
| 5
| 1
| 1
| 2
| 3
| 3.9404
| 87.2048
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O
|
2,910
| 12.611418
| 12.611418
| 0.113804
| -1.028401
| 0.528047
| 416.304
| 397.152
| 415.074199
| 144
| 0
| 0.311285
| -0.457371
| 0.457371
| 0.311285
| 1.142857
| 1.821429
| 2.464286
| 35.53909
| 10.088916
| 2.615222
| -2.133296
| 2.59993
| -2.142237
| 6.554402
| -0.14908
| 3.195228
| 1.721481
| 930.298094
| 20.31119
| 15.433441
| 16.945299
| 13.323736
| 8.784538
| 9.540467
| 7.214765
| 8.22263
| 4.961172
| 5.213149
| 3.298782
| 3.570249
| -2.48
| 2,171,247.032357
| 20.259314
| 8.261449
| 4.493889
| 173.830209
| 9.473726
| 22.059713
| 0
| 6.103966
| 0
| 5.969305
| 4.794537
| 0
| 5.261892
| 0
| 67.38119
| 41.674385
| 5.563451
| 5.917906
| 14.268263
| 29.171185
| 5.261892
| 0
| 17.250803
| 19.951441
| 0
| 70.728243
| 0
| 17.568245
| 4.736863
| 0
| 11.499024
| 23.20188
| 5.969305
| 9.5314
| 28.581915
| 25.514892
| 65.164792
| 0
| 0
| 0
| 59.32
| 12.073272
| 10.056429
| 0
| 21.742271
| 17.062475
| 0
| 0
| 30.341488
| 50.248531
| 0
| 32.675606
| 11.3979
| 11.462066
| 12.611418
| 9.530406
| 0.231395
| 0.289263
| 18.293882
| 0.615191
| 3.874036
| 0
| 0.272727
| 28
| 0
| 4
| 1
| 0
| 1
| 2
| 0
| 2
| 4
| 0
| 6
| 6
| 1
| 0
| 1
| 3
| 6.17798
| 107.954
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 2
| 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
|
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
|
2,911
| 2.427402
| 2.427402
| 1.163289
| 1.163289
| 0.579165
| 287.406
| 266.238
| 287.1674
| 110
| 0
| 0.0016
| -0.305731
| 0.305731
| 0.0016
| 0.727273
| 1.227273
| 1.772727
| 15.087865
| 9.859207
| 2.204947
| -2.271287
| 2.378987
| -2.265461
| 5.944331
| 0.312837
| 2.727742
| 1.963148
| 705.481537
| 14.940947
| 13.049143
| 13.049143
| 10.8265
| 8.10216
| 8.10216
| 6.289664
| 6.289664
| 4.846861
| 4.846861
| 3.584014
| 3.584014
| -2.12
| 214,727.865824
| 13.53656
| 5.583074
| 2.318127
| 132.141942
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.256081
| 47.716226
| 13.089513
| 0
| 0
| 17.725145
| 0
| 4.89991
| 0
| 12.841643
| 20.137185
| 76.357847
| 0
| 0
| 0
| 0
| 0
| 0
| 25.037095
| 0
| 0
| 35.095449
| 54.104041
| 0
| 17.725145
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 13.089513
| 40.668554
| 5.573105
| 0
| 72.630558
| 0
| 0
| 0
| 2.427402
| 0
| 8.539595
| 0
| 17.61481
| 6.871389
| 2.326579
| 2.220226
| 0.238095
| 22
| 0
| 1
| 1
| 1
| 2
| 2
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 4.6979
| 94.565
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
|
2,912
| 12.808531
| 12.808531
| 0.042266
| -1.031295
| 0.616612
| 416.945
| 387.713
| 416.175437
| 156
| 0
| 0.303142
| -0.450641
| 0.450641
| 0.303142
| 1.103448
| 1.793103
| 2.448276
| 35.495705
| 9.472516
| 2.700032
| -2.574507
| 2.71961
| -2.58062
| 6.323658
| -0.18485
| 3.385573
| 1.596783
| 902.556734
| 20.930357
| 17.587943
| 18.343872
| 13.559039
| 10.903762
| 11.281727
| 10.468365
| 10.875565
| 9.49834
| 9.827928
| 8.026469
| 8.430102
| -1.42
| 4,562,110.492624
| 19.537994
| 5.838335
| 2.24483
| 176.625936
| 4.736863
| 0
| 17.167541
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 31.524434
| 74.348594
| 28.703911
| 0
| 19.120475
| 29.136735
| 0
| 0
| 40.419511
| 65.400108
| 0
| 22.757431
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 23.136846
| 19.120475
| 40.419511
| 59.799057
| 22.757431
| 0
| 0
| 0
| 60.44
| 5.601051
| 14.383612
| 0
| 46.119494
| 23.28892
| 31.256391
| 6.923737
| 6.923737
| 6.07602
| 19.923495
| 16.337803
| 5.816311
| 6.790898
| 37.127323
| 0.71251
| -0.454893
| 1.269041
| 0
| 8.182571
| 7.41735
| 0
| 0.708333
| 29
| 0
| 4
| 5
| 0
| 5
| 0
| 0
| 0
| 4
| 0
| 5
| 2
| 3
| 0
| 3
| 5
| 4.6076
| 108.953
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C
|
2,913
| 5.245326
| 5.245326
| 0.766109
| 0.766109
| 0.438886
| 152.288
| 140.192
| 152.04419
| 50
| 0
| 0.016013
| -0.32962
| 0.32962
| 0.016013
| 0.875
| 1.25
| 1.5
| 33.1146
| 10.820995
| 1.835034
| -1.93325
| 2.178204
| -2.020818
| 8.762785
| 1.150081
| 1.808812
| 2.53006
| 37.01955
| 6.242641
| 4.799624
| 6.432617
| 3.914214
| 2.560514
| 5.048547
| 1.221301
| 3.923415
| 0.485702
| 2.957107
| 0.214076
| 1.926686
| 0.62
| 61.499612
| 8.62
| 7.62
| 6.62
| 58.160041
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21.587796
| 0
| 24.59522
| 0
| 0
| 21.587796
| 0
| 0
| 11.467335
| 0
| 24.59522
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 21.587796
| 24.59522
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.04
| 0
| 0
| 0
| 0
| 0
| 24.59522
| 0
| 21.587796
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 0
| 10.490652
| 2.064815
| 0
| 0
| 1.532218
| 3.578981
| 1
| 8
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 4
| 5
| 0
| 0
| 0
| 0
| 0.2852
| 43.0248
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C(CSSCCN)N
|
2,914
| 9.991991
| 9.991991
| 0.301366
| -3.845563
| 0.492698
| 157.131
| 149.067
| 156.996251
| 50
| 0
| 0.383528
| -0.329635
| 0.383528
| 0.329635
| 1.625
| 2.125
| 2.25
| 32.735824
| 10.821913
| 2.105327
| -1.97709
| 2.489766
| -2.000186
| 8.540795
| 0.396679
| 1.592
| 3.259668
| 101.456545
| 6.62132
| 4.149701
| 5.860625
| 3.56066
| 1.962072
| 5.165164
| 1.112476
| 4.961683
| 0.377313
| 2.688709
| 0.171622
| 1.544599
| 0.46
| 36.616003
| 8.46
| 3.478737
| 6.46
| 51.367186
| 15.520491
| 0
| 0
| 0
| 0
| 6.797627
| 0
| 4.565048
| 0
| 0
| 0
| 11.381725
| 12.29761
| 0
| 14.351871
| 18.179352
| 0
| 0
| 5.733667
| 0
| 12.29761
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 18.179352
| 22.084433
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 83.55
| 6.797627
| 4.565048
| 0
| 0
| 23.679335
| 0
| 0
| 0
| 0
| 0
| 15.520491
| 9.991991
| 0.575231
| 16.334537
| 0
| 4.971528
| 0.309799
| 0
| 0
| -3.544198
| 0
| 1
| 8
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 3
| 0
| 0
| 0
| 0
| -0.229
| 33.5565
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CSP(=O)(O)O)N
|
2,915
| 12.547014
| 12.547014
| 0.119249
| -5.411114
| 0.132002
| 543.375
| 517.167
| 543.110154
| 204
| 0
| 0.474856
| -0.477246
| 0.477246
| 0.474856
| 1.305556
| 1.972222
| 2.555556
| 31.204698
| 9.926322
| 2.57495
| -2.432535
| 2.509331
| -2.620013
| 7.470261
| -0.302407
| 3.074007
| 1.72727
| 1,056.381988
| 26.999271
| 18.249261
| 19.143688
| 16.708851
| 10.31703
| 11.812475
| 8.096657
| 9.474542
| 5.554943
| 6.555946
| 3.694829
| 4.651198
| -2.06
| 45,609,557.295266
| 28.510372
| 10.73862
| 5.747037
| 200.833852
| 55.846497
| 42.441661
| 6.227901
| 0
| 5.787111
| 19.481746
| 9.090847
| 18.67787
| 4.983979
| 0
| 0
| 6.066367
| 12.617665
| 19.31773
| 68.519909
| 19.609865
| 0
| 9.551078
| 0
| 61.163599
| 18.947431
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 7.822697
| 117.888127
| 27.880806
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 293.81
| 93.859108
| 49.686699
| 0
| 5.817863
| 0
| 10.763943
| 6.066367
| 0
| 0
| 9.507726
| 24.837668
| 33.023741
| 0
| 37.412644
| 68.852073
| 4.462706
| -5.264161
| 1.213613
| -14.074891
| -1.992389
| -5.411114
| 0.705882
| 36
| 10
| 18
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 19
| 9
| 0
| 2
| 2
| 3
| -4.7769
| 110.6583
| 1
| 6
| 6
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
|
2,916
| 13.699707
| 13.699707
| 0.266599
| -1.673246
| 0.38498
| 477.601
| 442.321
| 477.251523
| 186
| 0
| 0.331132
| -0.44422
| 0.44422
| 0.331132
| 1.114286
| 1.857143
| 2.6
| 16.561795
| 9.599473
| 2.675774
| -2.451271
| 2.505626
| -2.600261
| 6.071568
| -0.176957
| 3.094816
| 1.788269
| 1,044.411671
| 25.164561
| 20.483101
| 20.483101
| 16.734925
| 12.574603
| 12.574603
| 10.291894
| 10.291894
| 7.835545
| 7.835545
| 5.906119
| 5.906119
| -2.99
| 62,530,226.443145
| 25.113369
| 10.324287
| 4.8959
| 206.680977
| 15.160179
| 0
| 5.783245
| 5.601051
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 75.751929
| 48.310853
| 18.035767
| 12.021872
| 24.227002
| 17.65973
| 0
| 5.316789
| 23.671624
| 63.698441
| 0
| 72.351407
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.513115
| 25.541296
| 23.671624
| 45.094212
| 66.787956
| 0
| 0
| 0
| 92.7
| 35.417314
| 19.490139
| 0
| 17.742992
| 24.332654
| 24.825916
| 12.15204
| 6.07602
| 43.331593
| 18.819461
| 4.736863
| 5.993284
| 0
| 40.207984
| 13.326294
| -0.180904
| -2.882454
| 9.474936
| 9.058012
| 8.08618
| 0
| 0.482759
| 35
| 2
| 6
| 1
| 2
| 3
| 1
| 0
| 1
| 5
| 2
| 6
| 2
| 1
| 1
| 2
| 4
| 3.7003
| 133.1095
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC(C=CC(=O)OC23C(C=CC1)C(=O)C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O
|
2,917
| 13.740818
| 13.740818
| 0.261584
| -1.573709
| 0.445836
| 479.617
| 442.321
| 479.267173
| 188
| 0
| 0.331119
| -0.444602
| 0.444602
| 0.331119
| 1.114286
| 1.857143
| 2.6
| 16.562344
| 9.5929
| 2.673111
| -2.485345
| 2.520444
| -2.61231
| 5.939044
| -0.181824
| 3.094816
| 1.780312
| 1,001.584318
| 25.164561
| 20.599417
| 20.599417
| 16.734925
| 12.712011
| 12.712011
| 10.47027
| 10.47027
| 8.039924
| 8.039924
| 6.0936
| 6.0936
| -2.7
| 62,530,226.443145
| 25.394624
| 10.50573
| 5.00117
| 207.313688
| 20.266706
| 0
| 0
| 5.601051
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 75.751929
| 48.310853
| 18.035767
| 18.125839
| 24.538992
| 11.876485
| 0
| 5.316789
| 23.671624
| 69.802407
| 0
| 72.351407
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.940364
| 20.746759
| 23.671624
| 45.094212
| 66.787956
| 0
| 0
| 0
| 95.86
| 35.614101
| 19.802129
| 0
| 17.866927
| 24.332654
| 24.825916
| 12.15204
| 0
| 49.407613
| 18.819461
| 4.736863
| 6.054117
| 0
| 26.76074
| 24.679985
| 0.135506
| -2.129427
| 9.590983
| 8.389117
| 8.268979
| 0
| 0.517241
| 35
| 3
| 6
| 1
| 2
| 3
| 1
| 0
| 1
| 5
| 3
| 6
| 2
| 1
| 1
| 2
| 4
| 3.4921
| 134.1093
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
|
2,918
| 13.783844
| 13.783844
| 0.097155
| -1.812128
| 0.368132
| 495.572
| 462.308
| 495.225702
| 192
| 0
| 0.513855
| -0.416085
| 0.513855
| 0.416085
| 1.111111
| 1.833333
| 2.555556
| 16.735805
| 9.586135
| 2.781965
| -2.450143
| 2.629003
| -2.610743
| 5.92192
| -0.15266
| 3.447744
| 1.575406
| 1,127.967188
| 25.880104
| 20.971171
| 20.971171
| 17.003527
| 12.538289
| 12.538289
| 10.974659
| 10.974659
| 8.639836
| 8.639836
| 6.505571
| 6.505571
| -2.97
| 122,269,053.784856
| 24.712406
| 8.558227
| 3.780877
| 210.226897
| 24.633905
| 5.601051
| 5.783245
| 5.601051
| 5.90718
| 6.155366
| 9.589074
| 4.794537
| 0
| 0
| 56.33135
| 44.246495
| 17.877653
| 23.885004
| 33.700728
| 17.84579
| 0
| 5.316789
| 23.671624
| 69.485552
| 0
| 60.385428
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 51.901277
| 30.220485
| 23.671624
| 39.679222
| 54.821976
| 0
| 0
| 0
| 114.46
| 40.577575
| 19.490139
| 0
| 29.888799
| 12.841643
| 17.901552
| 6.923737
| 6.923737
| 56.33135
| 5.316789
| 14.210589
| 17.317049
| 0
| 39.482007
| 13.690584
| -2.761775
| -2.321982
| 9.582863
| 5.275588
| 7.152332
| 0
| 0.535714
| 36
| 2
| 8
| 1
| 3
| 4
| 1
| 0
| 1
| 7
| 2
| 8
| 2
| 1
| 2
| 3
| 5
| 3.0889
| 129.4875
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
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CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C
|
2,919
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CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O
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CC1CC=CC2C(C3(C(O3)(C4C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC4CC5=CC=CC=C5)C)C)O
|
2,921
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| 206
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| 38
| 4
| 8
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CC1CC=CC2C(C(C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)(C)O)O
|
2,922
| 14.290417
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| 202
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| 26.289938
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| 37
| 3
| 6
| 2
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| 5
| 3
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| 4
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CC1CC=CC2C(C(C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)(C)C)O
|
2,923
| 14.255217
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| 0.020866
| -1.762869
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| 198
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| 0
| 39.68845
| 14.334415
| -2.235878
| -2.098266
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| 6.71552
| 8.762914
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| 37
| 2
| 7
| 2
| 2
| 4
| 1
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| 1
| 6
| 2
| 7
| 3
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| 3
| 5
| 3.1575
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CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC4CC5=CC=CC=C5)C)C
|
2,924
| 14.160865
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| 0.31398
| -1.815245
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| 507.627
| 470.331
| 507.262088
| 198
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| -0.457109
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| 1.135135
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| 71.311154
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| 25.541296
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| 65.782125
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| 112.93
| 46.946997
| 24.596666
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| 17.732266
| 12.841643
| 16.709661
| 25.999515
| 19.075777
| 44.17931
| 5.316789
| 4.736863
| 5.817778
| 0
| 39.501599
| 25.716939
| -0.500474
| -2.924983
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| 5.165528
| 8.199217
| 0
| 0.5
| 37
| 3
| 7
| 2
| 1
| 3
| 1
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| 1
| 6
| 3
| 7
| 3
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| 4
| 3.0612
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CC1CC=CC2C(C(=C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)C)O
|
2,925
| 10.356672
| 10.356672
| 0.208989
| -3.937608
| 0.354689
| 211.154
| 197.042
| 211.060959
| 78
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| 0.325062
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| -0.138212
| 1.951693
| 3.470563
| 213.070151
| 10.483128
| 7.088479
| 7.982906
| 5.827186
| 3.85679
| 5.654394
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| 4.605386
| 1.531727
| 2.430529
| 0.805501
| 1.441049
| -0.42
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| 12.58
| 5.340046
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| 20.627018
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| 13.565068
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| 6.16191
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| 33.066407
| 9.359585
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| 19.262465
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| 120.85
| 19.606908
| 9.359585
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| 12.582732
| 12.841643
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| 0
| 20.627018
| 10.356672
| 0
| 27.123028
| 8.362645
| 5.172716
| -1.086871
| -0.933545
| 0.748519
| 0
| -3.937608
| 0.833333
| 13
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 6
| 0
| 0
| 0
| 0
| -0.2537
| 46.3733
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCP(=O)(O)O)CC(C(=O)O)N
|
2,926
| 11.12019
| 11.12019
| 0.129398
| -3.636479
| 0.605224
| 274.105
| 256.969
| 274.125612
| 106
| 0
| 0.393573
| -0.558327
| 0.558327
| 0.393573
| 1.15
| 1.8
| 2.45
| 16.54932
| 9.669237
| 2.294494
| -2.322217
| 2.203512
| -2.580627
| 6.579973
| -0.119127
| 2.365629
| 2.355774
| 618.595167
| 14.750712
| 11.153148
| 11.153148
| 9.376029
| 6.433898
| 6.433898
| 4.943037
| 4.943037
| 3.248255
| 3.248255
| 2.289443
| 2.289443
| -1.885065
| 25,056.747214
| 14.522508
| 5.622872
| 3.357324
| 116.429935
| 20.388856
| 0
| 0
| 5.90718
| 0
| 6.754451
| 4.794537
| 0
| 0
| 0
| 42.464569
| 28.697914
| 6.923737
| 0
| 19.866605
| 23.434079
| 0
| 5.316789
| 0
| 19.285751
| 0
| 48.028021
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 33.674891
| 11.215359
| 0
| 12.487189
| 42.464569
| 0
| 10.772448
| 0
| 89.79
| 18.602824
| 19.866605
| 0
| 6.420822
| 0
| 16.3359
| 6.923737
| 0
| 42.464569
| 5.316789
| 0
| 0
| 0
| 11.12019
| 32.589542
| 0.824306
| -1.572275
| 13.283493
| 0.129398
| -2.374653
| 0
| 0.214286
| 20
| 4
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 6
| 4
| 0
| 0
| 0
| 2
| 0.342
| 77.6671
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[B-](C(CC1=CC=CC2=CC=CC=C21)NC(=O)C)(O)(O)O
|
2,927
| 12.814983
| 12.814983
| 0.371407
| -0.680004
| 0.401734
| 389.842
| 373.714
| 389.093104
| 138
| 0
| 0.296349
| -0.342283
| 0.342283
| 0.296349
| 0.964286
| 1.678571
| 2.428571
| 35.495692
| 10.095183
| 2.213632
| -2.052518
| 2.235617
| -2.222673
| 6.47956
| -0.111968
| 3.082503
| 1.660363
| 1,151.604159
| 19.509861
| 14.801549
| 15.557477
| 13.614194
| 8.696625
| 9.074589
| 6.333428
| 6.769864
| 4.443806
| 4.695782
| 3.090459
| 3.216448
| -3.44
| 3,745,857.368237
| 17.948184
| 7.661978
| 3.655573
| 166.137035
| 9.883888
| 0
| 0
| 0
| 11.690425
| 0
| 14.573053
| 0
| 0
| 0
| 41.932775
| 35.895287
| 46.748232
| 5.563451
| 9.589074
| 39.881676
| 0
| 9.551078
| 0
| 6.544756
| 5.316789
| 95.403738
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 21.241503
| 11.339294
| 0
| 15.92144
| 79.254201
| 5.022633
| 10.902925
| 0
| 63.99
| 11.690425
| 9.589074
| 0
| 0
| 22.818227
| 16.466376
| 0
| 30.723265
| 53.098036
| 10.300767
| 11.60094
| 1.963811
| 5.956919
| 29.169023
| 4.030718
| 2.830808
| -1.260681
| 18.350247
| 4.837195
| 0.566405
| 0
| 0.045455
| 28
| 1
| 5
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 1
| 6
| 5
| 0
| 0
| 0
| 4
| 4.5594
| 109.6892
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4
|
2,928
| 10.831133
| 10.831133
| 0.156343
| -1.159766
| 0.438356
| 224.216
| 212.12
| 224.079707
| 86
| 0
| 0.338729
| -0.479708
| 0.479708
| 0.338729
| 1.25
| 1.875
| 2.375
| 16.471505
| 10.066695
| 2.192492
| -2.129812
| 2.027837
| -2.457648
| 5.816345
| -0.138722
| 2.288524
| 2.653222
| 366.341596
| 11.966255
| 8.382132
| 8.382132
| 7.630229
| 4.605297
| 4.605297
| 3.165811
| 3.165811
| 1.987617
| 1.987617
| 1.240394
| 1.240394
| -2.08
| 3,716.563786
| 11.991839
| 5.716616
| 3.582143
| 91.856446
| 10.423316
| 6.041841
| 0
| 0
| 0
| 12.00042
| 5.207253
| 15.069171
| 0
| 0
| 30.331835
| 5.563451
| 6.420822
| 0
| 19.902855
| 12.00042
| 0
| 10.796885
| 0
| 12.462662
| 0
| 35.895287
| 0
| 0
| 10.796885
| 4.794537
| 0
| 0
| 28.356041
| 11.215359
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 98.66
| 18.042261
| 9.589074
| 0
| 6.420822
| 0
| 5.563451
| 5.480097
| 24.265468
| 6.066367
| 5.316789
| 10.31378
| 0
| 0
| 21.612453
| 19.246419
| 2.10803
| -1.159766
| 6.869854
| 0.156343
| 0
| 0
| 0.2
| 16
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 4
| 6
| 4
| 0
| 0
| 0
| 1
| 0.3707
| 55.0237
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)NO
|
2,929
| 11.388363
| 11.388363
| 0.079853
| -4.641368
| 0.422479
| 333.237
| 317.109
| 333.072586
| 122
| 0
| 0.469405
| -0.505699
| 0.505699
| 0.469405
| 1.590909
| 2.318182
| 2.909091
| 31.204462
| 10.080168
| 2.257074
| -2.151288
| 2.375507
| -2.371107
| 7.458051
| -0.124639
| 2.833888
| 2.139624
| 617.948404
| 16.328063
| 11.645082
| 12.539509
| 10.276676
| 6.291093
| 7.82139
| 4.670825
| 5.910178
| 3.082923
| 3.548372
| 1.879352
| 2.186612
| -1.55
| 73,630.078731
| 16.814267
| 6.693774
| 4.228557
| 125.20956
| 14.893351
| 11.791353
| 0
| 0
| 5.90718
| 7.822697
| 24.45664
| 10.045145
| 0
| 0
| 0
| 6.923737
| 23.868503
| 18.907692
| 33.614272
| 13.729877
| 0
| 15.780864
| 0
| 26.117216
| 6.606882
| 23.017675
| 0
| 5.749512
| 10.796885
| 0
| 5.749512
| 7.822697
| 38.433232
| 31.87256
| 6.923737
| 16.820831
| 6.196844
| 0
| 0
| 0
| 150.24
| 20.47142
| 14.466113
| 0
| 24.80833
| 16.820831
| 0
| 6.196844
| 6.923737
| 0
| 20.304611
| 14.624412
| 15.209629
| 0
| 37.581735
| 12.942563
| 3.190112
| -0.461185
| -0.580164
| 1.354113
| 1.376787
| -4.641368
| 0.454545
| 22
| 5
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 5
| 11
| 6
| 0
| 1
| 1
| 2
| -0.77548
| 72.1943
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O
|
2,930
| 12.053729
| 12.053729
| 0.067749
| -1.148256
| 0.187688
| 337.38
| 314.196
| 337.175004
| 132
| 0
| 0.325696
| -0.507967
| 0.507967
| 0.325696
| 1.208333
| 1.833333
| 2.375
| 16.368324
| 10.047761
| 2.225862
| -2.174005
| 2.107293
| -2.487958
| 5.865104
| -0.141748
| 2.512961
| 2.521593
| 584.032137
| 18.11252
| 13.182717
| 13.182717
| 11.290601
| 7.413423
| 7.413423
| 5.325291
| 5.325291
| 3.288602
| 3.288602
| 2.018371
| 2.018371
| -2.81
| 130,784.560006
| 19.237192
| 9.356127
| 6.966492
| 139.092251
| 32.730846
| 11.791353
| 5.959555
| 5.90718
| 0
| 5.969305
| 9.786942
| 4.794537
| 0
| 0
| 12.132734
| 36.95865
| 6.544756
| 6.041841
| 19.802129
| 17.83604
| 0
| 5.316789
| 22.193407
| 31.346147
| 6.544756
| 29.82892
| 0
| 5.749512
| 22.517791
| 0
| 5.749512
| 0
| 46.677532
| 16.009896
| 0
| 18.405095
| 29.257873
| 0
| 0
| 0
| 177.05
| 23.960167
| 14.695602
| 0
| 31.095466
| 6.420822
| 5.563451
| 12.132734
| 12.132734
| 0
| 10.309193
| 22.30753
| 0
| 0
| 27.021166
| 20.792746
| 16.930652
| -1.659705
| 4.317792
| 0.818038
| 0.279311
| 0
| 0.4
| 24
| 9
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 6
| 9
| 9
| 0
| 0
| 0
| 1
| -1.115
| 89.2635
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 1
| 1
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O
|
2,931
| 10.506419
| 10.506419
| 0.16625
| -1.873487
| 0.49927
| 253.218
| 242.13
| 253.081104
| 96
| 0
| 0.33484
| -0.479252
| 0.479252
| 0.33484
| 1.388889
| 2.111111
| 2.777778
| 16.412286
| 10.183559
| 2.242354
| -2.139468
| 2.144084
| -2.361799
| 5.80657
| -0.152731
| 2.726884
| 2.274592
| 583.341725
| 13.284093
| 9.132602
| 9.132602
| 8.502908
| 5.006511
| 5.006511
| 3.678477
| 3.678477
| 2.43077
| 2.43077
| 1.498321
| 1.498321
| -2.26
| 13,538.977465
| 12.203623
| 4.546441
| 2.080502
| 100.535026
| 25.620349
| 17.947987
| 17.569006
| 0
| 0
| 5.969305
| 0
| 19.746473
| 0
| 0
| 0
| 0
| 0
| 12.872076
| 20.114119
| 22.951046
| 0
| 19.519035
| 0
| 18.752689
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 53.015855
| 11.339294
| 0
| 0
| 12.65464
| 0
| 11.163878
| 0
| 147.38
| 18.177238
| 15.007592
| 0
| 12.362619
| 11.163878
| 0
| 17.22174
| 0
| 0
| 14.951936
| 10.840195
| 1.393056
| 0
| 22.131043
| 27.272227
| 6.291781
| -1.31196
| 0
| -0.776563
| -0.16625
| 0
| 0.333333
| 18
| 5
| 9
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 4
| 9
| 4
| 0
| 0
| 0
| 2
| -1.7851
| 59.3848
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
|
2,932
| 12.027352
| 12.027352
| 0.04482
| -0.655115
| 0.380588
| 361.57
| 322.258
| 361.298079
| 148
| 0
| 0.219801
| -0.386274
| 0.386274
| 0.219801
| 0.884615
| 1.384615
| 1.923077
| 16.269024
| 10.029228
| 2.172362
| -2.202422
| 2.163189
| -2.364234
| 5.757372
| -0.12218
| 2.657422
| 1.995654
| 460.535439
| 19.037323
| 16.882195
| 16.882195
| 12.647066
| 10.671701
| 10.671701
| 7.497244
| 7.497244
| 5.010751
| 5.010751
| 3.293699
| 3.293699
| -1.35
| 546,366.00708
| 22.690568
| 14.781493
| 10.598309
| 160.141037
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 101.463789
| 18.90801
| 6.420822
| 12.145807
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 103.043141
| 0
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 17.055548
| 4.794537
| 0
| 102.564752
| 30.331835
| 0
| 0
| 0
| 49.33
| 6.103966
| 9.901065
| 0
| 11.949021
| 6.420822
| 18.405095
| 57.787395
| 0
| 37.255573
| 12.240526
| 0
| 0
| 0
| 12.027352
| 13.208028
| 0.842587
| 0.04482
| 9.230724
| 14.032972
| 4.113517
| 0
| 0.695652
| 26
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 15
| 0
| 0
| 0
| 1
| 5.9258
| 110.0845
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 9
| 0
|
CCCCCCCCCCCCCC(=O)NC(C)C(C1=CC=CC=C1)O
|
2,933
| 10.881612
| 10.881612
| 0.104521
| -4.253597
| 0.397824
| 240.237
| 228.141
| 240.041607
| 88
| 0
| 0.319983
| -0.480086
| 0.480086
| 0.319983
| 1.4
| 1.933333
| 2.333333
| 32.239753
| 10.14907
| 2.138836
| -2.0548
| 1.942726
| -2.336934
| 7.852636
| -0.138293
| 2.089214
| 3.815901
| 337.531282
| 12.060478
| 7.71169
| 8.528186
| 6.721033
| 3.923801
| 5.532967
| 2.809611
| 4.262114
| 1.45134
| 1.960479
| 0.670154
| 1.013543
| -1.19
| 1,004.911939
| 13.81
| 5.632758
| 7.848979
| 86.199628
| 16.156983
| 11.918629
| 0
| 5.90718
| 10.118127
| 5.969305
| 14.141824
| 0
| 8.417797
| 0
| 0
| 6.420822
| 6.420822
| 0
| 27.666149
| 21.994612
| 0
| 5.316789
| 5.733667
| 18.883484
| 5.876788
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 41.872188
| 19.707201
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 146.79
| 33.913241
| 18.006871
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 15.392945
| 28.679027
| 0
| 21.117961
| 10.252954
| 5.099552
| -2.823491
| -1.165293
| -0.32378
| 0
| -4.253597
| 0.666667
| 15
| 5
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 9
| 6
| 0
| 0
| 0
| 0
| -1.86
| 49.4035
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)NCS(=O)(=O)O)C(C(=O)O)N
|
2,934
| 10.736792
| 10.736792
| 2.071138
| -5.243966
| 0.232938
| 340.114
| 326.002
| 339.996049
| 120
| 0
| 0.469539
| -0.387497
| 0.469539
| 0.387497
| 0.6
| 0.85
| 1.05
| 31.206009
| 9.849263
| 2.534448
| -2.424577
| 2.460548
| -2.641036
| 7.462334
| -0.21557
| 2.252736
| 3.092668
| 387.663484
| 15.878315
| 9.569231
| 11.358085
| 8.833004
| 5.034497
| 8.09509
| 4.083574
| 6.467518
| 2.564799
| 3.600919
| 1.743175
| 2.86674
| 0.06
| 9,752.09336
| 18.10985
| 6.048273
| 4.530921
| 111.238312
| 39.999756
| 36.623798
| 0
| 0
| 0
| 15.645394
| 9.047494
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 0
| 58.177347
| 15.645394
| 0
| 0
| 0
| 36.623798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 76.623554
| 18.177591
| 0
| 0
| 0
| 0
| 0
| 0
| 214.44
| 52.269193
| 29.556206
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 19.573646
| 29.585158
| 0
| 34.578415
| 37.7825
| 0
| 0
| 0
| -12.847029
| 0
| -10.487932
| 1
| 20
| 8
| 12
| 1
| 0
| 1
| 0
| 0
| 0
| 8
| 8
| 14
| 4
| 1
| 0
| 1
| 1
| -3.6006
| 57.8614
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
|
2,935
| 11.94166
| 11.94166
| 0.041699
| -0.768114
| 0.318542
| 334.456
| 304.216
| 334.214409
| 134
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.291667
| 2.083333
| 2.791667
| 16.365213
| 9.954083
| 2.213752
| -2.106127
| 2.259923
| -2.077042
| 6.067396
| -0.136638
| 2.886327
| 2.387454
| 487.867317
| 17.786246
| 14.616337
| 14.616337
| 11.540913
| 9.016229
| 9.016229
| 6.367708
| 6.367708
| 4.232755
| 4.232755
| 2.786312
| 2.786312
| -1.68
| 194,997.377243
| 20.364803
| 11.794328
| 8.250486
| 144.510023
| 10.213055
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 50.490282
| 38.180128
| 17.911832
| 6.103966
| 19.802129
| 11.75255
| 0
| 0
| 5.917906
| 70.815098
| 0
| 35.953205
| 0
| 0
| 0
| 0
| 0
| 0
| 28.069571
| 9.589074
| 5.917906
| 64.711132
| 35.953205
| 0
| 0
| 0
| 74.6
| 5.969305
| 14.695602
| 0
| 24.225939
| 12.841643
| 44.098034
| 0
| 6.07602
| 24.30408
| 6.923737
| 5.106527
| 0
| 0
| 22.373127
| 18.568215
| 0.777525
| -0.646724
| 0
| 15.958601
| 2.135923
| 0
| 0.6
| 24
| 2
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 12
| 0
| 0
| 0
| 1
| 4.2004
| 95.7296
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 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
| 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
| 2
| 0
|
CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O
|
2,936
| 5.55868
| 5.55868
| 0.895889
| 0.895889
| 0.122084
| 761.027
| 704.579
| 760.445378
| 292
| 0
| 0.176905
| -0.496743
| 0.496743
| 0.176905
| 0.54386
| 0.982456
| 1.421053
| 16.467649
| 9.866068
| 2.233839
| -2.326853
| 2.35206
| -2.427969
| 6.205887
| -0.694917
| 3.835018
| 0.66765
| 2,513.425842
| 38.295743
| 33.604258
| 33.604258
| 28.077479
| 21.355654
| 21.355654
| 16.921343
| 16.921343
| 13.558181
| 13.558181
| 10.105713
| 10.105713
| -5.18
| 25,079,804,071,724.9
| 36.180445
| 15.634932
| 7.299004
| 334.52504
| 19.441683
| 11.499024
| 37.876887
| 0
| 0
| 0
| 9.799819
| 9.134199
| 0
| 0
| 31.395199
| 123.001509
| 55.744434
| 38.081556
| 18.607925
| 65.156597
| 0
| 19.767777
| 11.835812
| 58.035264
| 53.488134
| 97.583779
| 0
| 11.499024
| 18.607925
| 0
| 11.499024
| 0
| 73.25591
| 13.089513
| 11.835812
| 44.945751
| 97.583779
| 0
| 65.156597
| 0
| 64.28
| 0
| 0
| 0
| 0
| 0
| 60.547263
| 125.247972
| 14.219595
| 12.132734
| 114.353021
| 9.473726
| 15.89608
| 0
| 12.597356
| 10.175127
| 4.664873
| 3.584939
| 26.042564
| 18.845467
| 9.213465
| 3.480128
| 0.387755
| 57
| 2
| 8
| 0
| 2
| 2
| 4
| 4
| 8
| 4
| 2
| 8
| 12
| 0
| 2
| 2
| 10
| 9.1487
| 232.2944
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 10
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCN5CCC(CC5)CCCC6CCN(CC6)CC[N+]7=CC8=C(C=CC9=C8C1=C(N9)C=CC(=C1)OC)C=C7
|
2,937
| 11.795116
| 11.795116
| 0.22992
| -5.612813
| 0.24512
| 464.153
| 449.033
| 463.978698
| 158
| 0
| 0.489543
| -0.344452
| 0.489543
| 0.344452
| 1.107143
| 1.75
| 2.357143
| 31.29809
| 10.339484
| 2.407262
| -2.187189
| 2.658424
| -2.332525
| 7.661512
| -0.010453
| 2.937439
| 1.96829
| 1,022.126081
| 21.328063
| 13.845802
| 16.529083
| 12.674052
| 7.115849
| 11.637036
| 5.315411
| 9.735381
| 3.042495
| 6.845115
| 1.988016
| 5.017898
| -1.21
| 654,150.088758
| 23.072694
| 8.265222
| 6.69151
| 155.177881
| 24.310509
| 6.103966
| 6.227901
| 0
| 5.559267
| 29.157835
| 18.869363
| 18.489682
| 8.621263
| 0
| 6.07602
| 12.999757
| 11.760295
| 6.606882
| 51.150664
| 23.468091
| 0
| 9.551078
| 0
| 19.255605
| 6.606882
| 44.75042
| 0
| 0
| 11.24901
| 0
| 0
| 23.468091
| 41.835573
| 31.577018
| 6.923737
| 11.791353
| 27.937958
| 0
| 0
| 0
| 223.91
| 53.655851
| 28.177631
| 0
| 5.563451
| 0
| 4.5671
| 25.272621
| 0
| 0
| 18.128988
| 19.417098
| 51.33899
| 0
| 60.505501
| 0
| -1.111542
| 0
| 0
| 1.971653
| 0.757992
| -16.379261
| 0.4
| 28
| 5
| 15
| 0
| 1
| 1
| 0
| 1
| 1
| 10
| 5
| 18
| 8
| 0
| 0
| 0
| 2
| -0.35808
| 88.9264
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
|
2,938
| 5.599537
| 5.599537
| 0.330645
| 0.330645
| 0.503327
| 227.374
| 212.254
| 227.056981
| 78
| 0
| 0.099695
| -0.510051
| 0.510051
| 0.099695
| 1.142857
| 1.928571
| 2.714286
| 32.142697
| 9.801256
| 2.540203
| -2.323809
| 2.588801
| -2.307869
| 7.993964
| 0.081375
| 2.675289
| 1.734991
| 266.013146
| 9.706742
| 8.14703
| 9.780023
| 6.75402
| 5.630898
| 6.447394
| 5.060254
| 6.060254
| 4.615414
| 4.807864
| 4.264246
| 4.51144
| 0.11
| 3,271.877973
| 9.344183
| 3.307475
| 1.284721
| 95.998571
| 29.583526
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 49.354911
| 4.38266
| 6.103966
| 4.736863
| 29.229322
| 0
| 0
| 23.671624
| 38.208075
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.217873
| 10.486626
| 17.365652
| 23.671624
| 32.104108
| 0
| 0
| 0
| 0
| 9.23
| 0
| 0
| 0
| 0
| 10.486626
| 23.671624
| 32.104108
| 0
| 0
| 0
| 29.583526
| 5.930182
| 9.720757
| 0
| 0
| 0
| 3.691567
| 0
| 7.32416
| 0
| 0
| 0.909091
| 14
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 3
| 0
| 3
| 3
| 2.6595
| 61.881
| 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
| 5
| 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
|
C1CC2C(C1)C3CC2CC3OC(=S)[S-]
|
2,939
| 5.64892
| 5.64892
| 0.406806
| 0.406806
| 0.545485
| 228.382
| 212.254
| 228.064257
| 78
| 0
| 0.216602
| -0.475127
| 0.475127
| 0.216602
| 1.142857
| 1.928571
| 2.714286
| 32.142697
| 9.801256
| 2.542789
| -2.307142
| 2.589355
| -2.303693
| 8.101116
| 0.081434
| 2.675289
| 1.734991
| 266.013146
| 9.706742
| 8.185995
| 9.896919
| 6.75402
| 5.65038
| 6.505842
| 5.076162
| 6.1557
| 4.620006
| 4.821641
| 4.270144
| 4.529135
| 0.24
| 3,271.877973
| 9.464854
| 3.375869
| 1.319005
| 95.998571
| 4.736863
| 6.103966
| 0
| 4.38266
| 0
| 0
| 0
| 0
| 0
| 0
| 19.049611
| 61.572784
| 0
| 0
| 4.736863
| 29.229322
| 0
| 0
| 23.671624
| 38.208075
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.846663
| 10.486626
| 4.736863
| 23.671624
| 32.104108
| 0
| 0
| 0
| 0
| 9.23
| 0
| 0
| 0
| 0
| 10.486626
| 23.671624
| 32.104108
| 0
| 0
| 12.628789
| 16.954736
| 6.090676
| 8.983419
| 0
| 0
| 0
| 3.743107
| 0
| 7.40502
| 0
| 0
| 0.909091
| 14
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 3
| 0
| 3
| 3
| 3.0424
| 63.502
| 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
| 5
| 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
|
C1CC2C(C1)C3CC2CC3OC(=S)S
|
2,940
| 10.763245
| 10.763245
| 0.157963
| -0.606291
| 0.510531
| 182.187
| 172.107
| 182.091609
| 70
| 0
| 0.268676
| -0.364204
| 0.364204
| 0.268676
| 1.692308
| 2.384615
| 2.923077
| 16.147062
| 10.415256
| 2.091255
| -1.984529
| 2.122318
| -2.110566
| 5.942948
| 0.099642
| 2.472976
| 2.884454
| 327.620397
| 9.844935
| 7.351803
| 7.351803
| 6.109061
| 3.531314
| 3.531314
| 2.50205
| 2.50205
| 1.184056
| 1.184056
| 0.676012
| 0.676012
| -1.92
| 939.731026
| 9.170253
| 3.654513
| 2.255836
| 74.633198
| 10.717646
| 0
| 5.693928
| 5.817863
| 5.90718
| 0
| 9.80345
| 4.983979
| 0
| 5.11425
| 5.223253
| 0
| 14.095344
| 6.32732
| 4.794537
| 11.725043
| 0
| 14.97687
| 16.071171
| 0
| 14.095344
| 12.021248
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 34.979393
| 0
| 0
| 10.488465
| 16.664823
| 0
| 0
| 0
| 99.73
| 5.90718
| 4.794537
| 0
| 11.511791
| 0
| 0
| 11.336233
| 14.095344
| 0
| 20.30546
| 5.733667
| 0
| 0
| 17.10018
| 8.858393
| 5.1979
| -0.410735
| 0
| 1.337407
| 0
| 3.416855
| 0.333333
| 13
| 3
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 7
| 3
| 0
| 0
| 0
| 1
| 0.0689
| 45.3086
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)N=NC1=C(NC=N1)C(=O)N
|
2,941
| 11.485661
| 11.485661
| 0.205105
| -0.814615
| 0.609365
| 331.966
| 325.918
| 329.902019
| 98
| 0
| 0.340518
| -0.465339
| 0.465339
| 0.340518
| 0.722222
| 0.944444
| 1.111111
| 35.500501
| 10.115634
| 2.281637
| -2.122105
| 2.411908
| -2.093157
| 6.519506
| 0.058694
| 2.358045
| 3.656893
| 451.094344
| 14.033016
| 9.144851
| 12.168567
| 8.361478
| 4.388922
| 5.90078
| 2.989092
| 4.50095
| 2.042414
| 3.747736
| 1.194239
| 2.355507
| -0.68
| 7,368.890196
| 15.377737
| 5.97462
| 2.518276
| 122.654371
| 9.473726
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 46.40376
| 0
| 0
| 45.437031
| 19.0628
| 58.34237
| 0
| 0
| 0
| 0
| 14.219595
| 31.217436
| 0
| 0
| 0
| 0
| 0
| 46.40376
| 26.158206
| 9.473726
| 0
| 20.715977
| 0
| 20.090533
| 0
| 0
| 52.6
| 11.938611
| 9.589074
| 0
| 31.217436
| 0
| 14.219595
| 0
| 0
| 0
| 9.473726
| 46.40376
| 8.986628
| 23.466657
| 22.971321
| -0.895123
| -0.41021
| -1.62923
| 0
| 0
| 0
| 2.287736
| 0.2
| 18
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 0
| 8
| 2
| 0
| 0
| 0
| 1
| 3.8734
| 69.161
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 4
| 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
|
COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
|
2,942
| 10.42
| 10.42
| 0.041667
| -0.427083
| 0.412093
| 126.119
| 120.071
| 126.054161
| 48
| 0
| 0.276029
| -0.385023
| 0.385023
| 0.276029
| 1.555556
| 2.222222
| 2.666667
| 16.137991
| 10.582095
| 1.89091
| -1.912922
| 1.894467
| -2.106323
| 5.308422
| 1.144634
| 1.588091
| 3.332335
| 242.2653
| 6.853371
| 4.587513
| 4.587513
| 4.181541
| 2.306038
| 2.306038
| 1.559961
| 1.559961
| 0.78203
| 0.78203
| 0.495936
| 0.495936
| -1.52
| 85.756938
| 5.61369
| 1.771795
| 1.184155
| 50.712003
| 16.451313
| 5.817863
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 0
| 6.066367
| 0
| 0
| 11.766202
| 0
| 9.967957
| 0
| 0
| 11.467335
| 16.420171
| 0
| 0
| 17.026602
| 11.766202
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 10.860904
| 0
| 0
| 0
| 97.79
| 5.559267
| 4.794537
| 0
| 11.766202
| 0
| 6.066367
| 0
| 0
| 0
| 9.967957
| 11.467335
| 0
| 0
| 16.196528
| 0
| 9.869583
| 0.270833
| 1.163056
| 0
| 0
| 0
| 0
| 9
| 5
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 5
| 0
| 0
| 0
| 0
| 1
| -1.0657
| 33.6825
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(NC(=NC1=O)N)N
|
2,943
| 11.217712
| 11.217712
| 0.048092
| -0.173117
| 0.700111
| 254.241
| 244.161
| 254.057909
| 94
| 0
| 0.181899
| -0.507966
| 0.507966
| 0.181899
| 0.894737
| 1.631579
| 2.368421
| 16.336313
| 10.017199
| 2.149785
| -2.104024
| 2.386331
| -1.97574
| 5.794024
| 0.464022
| 2.402481
| 2.234247
| 756.04704
| 13.405413
| 9.829726
| 9.829726
| 9.147867
| 5.68924
| 5.68924
| 4.202824
| 4.202824
| 2.945371
| 2.945371
| 1.964863
| 1.964863
| -2.75
| 27,964.877745
| 11.346641
| 4.170293
| 1.929519
| 108.079423
| 14.630206
| 23.522434
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 29.82892
| 6.066367
| 11.126903
| 14.630206
| 0
| 0
| 0
| 0
| 0
| 0
| 58.95106
| 0
| 33.949626
| 5.42879
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 0
| 57.939421
| 0
| 22.450602
| 0
| 70.67
| 0
| 15.007592
| 0
| 16.927814
| 22.450602
| 0
| 36.594998
| 12.132734
| 0
| 0
| 4.417151
| 5.366593
| 0
| 11.217712
| 19.493096
| 1.524544
| 0.538363
| 10.634009
| 1.392349
| 0
| 0
| 0
| 19
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 3
| 2.8228
| 70.3656
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2=COC3=CC(=O)C=CC3=C2O)O
|
2,944
| 11.809471
| 11.809471
| 0.386296
| -0.412963
| 0.596936
| 216.24
| 204.144
| 216.089878
| 82
| 0
| 0.249474
| -0.373592
| 0.373592
| 0.249474
| 1.25
| 2
| 2.75
| 16.173762
| 9.915818
| 2.341117
| -2.295316
| 2.343329
| -2.307829
| 6.498468
| -0.110596
| 2.571153
| 2.355968
| 551.610146
| 11.447229
| 9.279838
| 9.279838
| 7.592224
| 5.293895
| 5.293895
| 4.383358
| 4.383358
| 3.35073
| 3.35073
| 2.528602
| 2.528602
| -1.84
| 6,520.444745
| 9.390578
| 2.843463
| 0.98759
| 93.151684
| 9.467009
| 5.693928
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 11.984273
| 38.476416
| 5.697039
| 9.589074
| 17.263529
| 0
| 9.467009
| 7.047672
| 6.420822
| 13.592428
| 29.093695
| 0
| 0
| 0
| 0
| 0
| 0
| 34.625928
| 18.263031
| 0
| 21.615368
| 12.272864
| 0
| 5.697039
| 0
| 42.31
| 5.783245
| 9.589074
| 0
| 5.783245
| 5.693928
| 24.226069
| 11.639472
| 4.5671
| 25.192097
| 0
| 0
| 1.774861
| 0
| 25.43866
| 0
| 3.563935
| -0.799259
| 0
| 4.354977
| 0.892616
| 3.774209
| 0.333333
| 16
| 0
| 4
| 1
| 1
| 2
| 0
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 0.6193
| 59.0615
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 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
| 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
|
CN1CCC2=CN(C3=C2C1=CC(=O)C3=O)C
|
2,945
| 11.578221
| 11.578221
| 0.421019
| -0.43088
| 0.626955
| 202.213
| 192.133
| 202.074228
| 76
| 0
| 0.249275
| -0.373592
| 0.373592
| 0.249275
| 1.4
| 2.2
| 3
| 16.173619
| 9.916945
| 2.326285
| -2.293703
| 2.330265
| -2.302483
| 6.497542
| -0.110575
| 2.636033
| 2.314153
| 510.65764
| 10.576986
| 8.332624
| 8.332624
| 7.181541
| 4.90355
| 4.90355
| 3.958422
| 3.958422
| 3.064457
| 3.064457
| 2.227749
| 2.227749
| -1.84
| 4,721.134549
| 8.466904
| 2.594586
| 0.959984
| 86.576771
| 9.883888
| 5.693928
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 11.984273
| 31.428744
| 5.697039
| 9.589074
| 17.263529
| 0
| 9.883888
| 0
| 6.420822
| 13.592428
| 29.093695
| 0
| 0
| 0
| 0
| 0
| 0
| 35.042807
| 11.215359
| 0
| 21.615368
| 12.272864
| 0
| 5.697039
| 0
| 53.17
| 11.56649
| 9.589074
| 0
| 0
| 5.693928
| 29.78952
| 6.07602
| 0
| 18.144425
| 4.983979
| 0
| 0
| 0
| 27.938938
| 0
| 3.388611
| -0.851898
| 0
| 4.198727
| 0.886505
| 1.939117
| 0.272727
| 15
| 1
| 4
| 1
| 1
| 2
| 0
| 1
| 1
| 3
| 1
| 4
| 0
| 0
| 0
| 0
| 3
| 0.6089
| 54.4412
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN1CCC2=CNC3=C2C1=CC(=O)C3=O
|
2,946
| 12.582908
| 12.582908
| 0.014907
| -0.402639
| 0.726884
| 282.251
| 272.171
| 282.052823
| 104
| 0
| 0.197779
| -0.507037
| 0.507037
| 0.197779
| 1.047619
| 1.666667
| 2.238095
| 16.46745
| 9.82222
| 2.340859
| -2.205151
| 2.385583
| -2.218764
| 6.295951
| 0.097522
| 2.509103
| 2.404283
| 804.554902
| 15.1459
| 11.044308
| 11.044308
| 10.095754
| 6.173305
| 6.173305
| 4.58686
| 4.58686
| 3.508014
| 3.508014
| 2.54923
| 2.54923
| -2.95
| 70,395.400301
| 13.052606
| 4.555659
| 1.672671
| 119.33478
| 9.84339
| 11.499024
| 17.85265
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 24.265468
| 6.066367
| 16.690354
| 18.236701
| 24.227002
| 17.85265
| 0
| 0
| 0
| 0
| 7.109798
| 58.149093
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 30.068975
| 0
| 0
| 42.200869
| 30.331835
| 0
| 0
| 0
| 80.67
| 5.783245
| 19.490139
| 0
| 45.099526
| 6.286161
| 6.066367
| 7.109798
| 24.265468
| 0
| 0
| 4.736863
| 5.08494
| 0
| 36.139592
| 9.855709
| 0.446922
| -1.249645
| 7.548838
| 0.395549
| 0
| 1.278095
| 0.0625
| 21
| 1
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 1
| 5
| 2
| 0
| 0
| 0
| 3
| 1.9887
| 73.3533
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
|
2,947
| 11.075595
| 11.075595
| 0.113574
| -0.908859
| 0.721043
| 337.463
| 310.247
| 337.204179
| 132
| 0
| 0.16231
| -0.377034
| 0.377034
| 0.16231
| 1.24
| 2.04
| 2.84
| 16.459028
| 9.462327
| 2.631956
| -2.580068
| 2.668516
| -2.541419
| 5.570739
| -0.097484
| 3.143076
| 1.531985
| 801.194382
| 17.449383
| 15.216525
| 15.216525
| 11.91158
| 9.759733
| 9.759733
| 9.394049
| 9.394049
| 8.665479
| 8.665479
| 7.136475
| 7.136475
| -1.53
| 860,454.814755
| 15.703697
| 4.796471
| 1.79276
| 149.411168
| 9.629622
| 5.601051
| 5.760247
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 30.497677
| 74.19048
| 10.978442
| 6.196844
| 9.629622
| 6.07602
| 0
| 5.156663
| 28.583699
| 64.394277
| 0
| 23.093647
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 15.864241
| 6.420822
| 40.927483
| 63.696103
| 16.293043
| 0
| 6.07602
| 0
| 46.26
| 5.601051
| 5.106527
| 0
| 10.829981
| 17.753718
| 44.285177
| 11.984273
| 5.573105
| 6.196844
| 31.000592
| 10.946445
| 5.4316
| 0
| 0
| 15.09195
| 1.98981
| 5.637485
| 0
| 17.386856
| 4.7123
| 0
| 0.681818
| 25
| 1
| 3
| 4
| 0
| 4
| 0
| 1
| 1
| 3
| 1
| 3
| 0
| 3
| 0
| 3
| 5
| 4.221
| 96.3528
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
|
2,948
| 12.222963
| 12.222963
| 0.044907
| -0.531667
| 0.628686
| 240.214
| 232.15
| 240.042259
| 88
| 0
| 0.201467
| -0.507159
| 0.507159
| 0.201467
| 0.666667
| 1.111111
| 1.555556
| 16.260218
| 9.829969
| 2.330133
| -2.181489
| 2.354044
| -2.204794
| 6.296723
| 0.097398
| 2.351763
| 2.398931
| 643.435334
| 12.861443
| 9.175025
| 9.175025
| 8.609061
| 5.343496
| 5.343496
| 4.057646
| 4.057646
| 3.028303
| 3.028303
| 2.206041
| 2.206041
| -2.62
| 15,803.844233
| 10.528695
| 3.434031
| 1.197613
| 102.124062
| 10.213055
| 11.499024
| 5.783245
| 5.783245
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 12.132734
| 11.126903
| 11.126903
| 19.802129
| 11.56649
| 0
| 0
| 0
| 0
| 0
| 58.652008
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.779545
| 0
| 0
| 31.84288
| 36.398202
| 0
| 0
| 0
| 74.6
| 5.783245
| 19.802129
| 0
| 39.536075
| 0
| 0
| 36.398202
| 0
| 0
| 0
| 0
| 0
| 0
| 24.406481
| 19.412642
| 0.24
| -1.401198
| 8.675408
| 0
| 0
| 0
| 0
| 18
| 2
| 4
| 1
| 0
| 1
| 2
| 0
| 2
| 4
| 2
| 4
| 0
| 0
| 0
| 0
| 3
| 1.8732
| 63.0786
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
|
2,949
| 11.258604
| 11.258604
| 0.01106
| -0.714446
| 0.478787
| 313.249
| 304.177
| 313.057843
| 116
| 0
| 0.362874
| -0.860265
| 0.860265
| 0.362874
| 1.26087
| 2
| 2.608696
| 16.628292
| 10.146715
| 2.167018
| -2.069832
| 2.236241
| -2.2597
| 5.962729
| -0.384432
| 3.114638
| 1.729557
| 821.948102
| 16.396977
| 11.578654
| 11.578654
| 11.024877
| 6.474778
| 6.474778
| 4.596334
| 4.596334
| 3.039962
| 3.039962
| 1.937087
| 1.937087
| -3.49
| 235,566.270329
| 14.447386
| 5.715864
| 3.074511
| 128.86611
| 9.523678
| 11.520495
| 0
| 0
| 5.687386
| 6.031115
| 10.114318
| 14.795854
| 5.101408
| 0
| 0
| 30.163214
| 17.696186
| 17.682668
| 19.241527
| 23.830847
| 0
| 5.008913
| 10.093812
| 0
| 6.544756
| 52.272768
| 0
| 11.323699
| 5.106527
| 10.481923
| 0
| 0
| 34.62044
| 0
| 10.114318
| 5.760247
| 50.909166
| 0
| 11.323699
| 0
| 124.37
| 16.852171
| 20.015383
| 0
| 12.232143
| 17.083946
| 5.008913
| 18.347335
| 24.265468
| 0
| 10.093812
| 4.417151
| 5.519268
| 0
| 24.596947
| 26.337117
| 0.653455
| 0.31808
| 8.471798
| 1.292569
| -0.189234
| 0
| 0.071429
| 23
| 0
| 9
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 0
| 9
| 4
| 0
| 0
| 0
| 3
| 1.3831
| 77.9294
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-]
|
2,950
| 11.314159
| 11.314159
| 0.007588
| -0.589446
| 0.398902
| 314.257
| 304.177
| 314.065119
| 116
| 0
| 0.344494
| -0.45505
| 0.45505
| 0.344494
| 1.217391
| 1.956522
| 2.565217
| 16.628287
| 10.146716
| 2.255129
| -2.024071
| 2.235912
| -2.235262
| 6.016588
| -0.384432
| 3.114638
| 1.738075
| 808.830049
| 16.396977
| 11.631441
| 11.631441
| 11.024877
| 6.527565
| 6.527565
| 4.661546
| 4.661546
| 3.087941
| 3.087941
| 1.975791
| 1.975791
| -3.49
| 235,566.270329
| 14.447386
| 5.715864
| 3.074511
| 128.887938
| 4.417151
| 18.065251
| 0
| 5.90718
| 5.687386
| 6.031115
| 20.225644
| 9.80345
| 5.101408
| 0
| 0
| 24.265468
| 17.696186
| 11.137912
| 18.929536
| 23.840281
| 0
| 10.325701
| 5.101408
| 0
| 6.544756
| 52.272768
| 0
| 11.323699
| 5.316789
| 10.481923
| 0
| 0
| 34.629875
| 4.794537
| 10.114318
| 5.760247
| 45.916761
| 0
| 11.323699
| 0
| 118.05
| 16.861605
| 19.703393
| 0
| 12.232143
| 17.083946
| 5.008913
| 18.347335
| 24.265468
| 0
| 10.418196
| 4.417151
| 5.529472
| 0
| 32.472293
| 17.558384
| 0.6631
| 0.464781
| 8.633079
| 1.312569
| -0.133679
| 0
| 0.071429
| 23
| 1
| 9
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 1
| 9
| 4
| 0
| 1
| 1
| 3
| 1.7405
| 78.6371
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
|
2,951
| 10.952634
| 10.952634
| 0.006944
| -0.526065
| 0.634465
| 178.143
| 172.095
| 178.026609
| 66
| 0
| 0.281819
| -0.501532
| 0.501532
| 0.281819
| 1.076923
| 1.769231
| 2.538462
| 16.475891
| 10.118037
| 2.12433
| -2.039257
| 2.30062
| -1.9912
| 5.650008
| 0.320339
| 2.124013
| 2.889807
| 471.766197
| 9.422285
| 6.520325
| 6.520325
| 6.181541
| 3.630953
| 3.630953
| 2.60429
| 2.60429
| 1.737024
| 1.737024
| 1.106866
| 1.106866
| -1.97
| 1,087.494603
| 7.667365
| 2.515851
| 1.120017
| 73.022329
| 14.630206
| 0
| 5.760247
| 11.178302
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 11.629819
| 0
| 14.630206
| 0
| 0
| 0
| 0
| 0
| 0
| 34.488796
| 0
| 23.019519
| 5.42879
| 0
| 11.69582
| 0
| 10.213055
| 0
| 0
| 0
| 33.477156
| 0
| 11.323699
| 0
| 70.67
| 11.178302
| 9.901065
| 0
| 11.706555
| 5.563451
| 0
| 18.199101
| 6.066367
| 0
| 0
| 9.523678
| 4.778796
| 0
| 10.952634
| 18.231086
| 0.038657
| -0.810833
| 5.642993
| 0
| 0
| 0
| 0
| 13
| 2
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| 1.1558
| 44.9296
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=O)C(=C2C1=CC=C(O2)O)O
|
2,952
| 7.477208
| 7.477208
| 0.054501
| 0.054501
| 0.373396
| 277.331
| 262.211
| 277.132745
| 104
| 0
| 0.122352
| -0.383682
| 0.383682
| 0.122352
| 0.809524
| 1.428571
| 2.047619
| 14.726148
| 10.084789
| 2.056793
| -2.005167
| 2.247023
| -2.099651
| 5.99195
| 1.405517
| 2.897008
| 2.038121
| 842.734769
| 14.982763
| 11.273503
| 11.273503
| 10.041714
| 6.464102
| 6.464102
| 4.889743
| 4.889743
| 3.440384
| 3.440384
| 2.279451
| 2.279451
| -3.08
| 84,441.995906
| 12.928855
| 4.790307
| 2.363507
| 121.15969
| 16.451313
| 11.67124
| 0
| 0
| 0
| 0
| 10.818567
| 0
| 0
| 0
| 36.398202
| 17.696186
| 27.723756
| 0
| 0
| 22.574165
| 10.818567
| 4.983979
| 11.467335
| 0
| 0
| 59.65784
| 0
| 11.257379
| 11.467335
| 0
| 0
| 0
| 16.655218
| 0
| 10.818567
| 11.126903
| 48.530937
| 0
| 22.160304
| 0
| 115.53
| 0
| 0
| 0
| 11.67124
| 11.126903
| 22.160304
| 0
| 0
| 48.530937
| 4.983979
| 22.285902
| 0
| 0
| 3.318673
| 15.938073
| 15.282716
| 0.114035
| 15.179836
| 0
| 0
| 0
| 0
| 21
| 7
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 5
| 5
| 3
| 0
| 0
| 0
| 3
| 2.40304
| 85.7669
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N
|
2,953
| 12.174764
| 12.174764
| 0.218955
| -3.483611
| 0.791627
| 248.307
| 236.211
| 248.061949
| 88
| 0
| 0.206092
| -0.398728
| 0.398728
| 0.206092
| 0.647059
| 0.941176
| 1.235294
| 32.227916
| 10.312564
| 2.162186
| -2.046948
| 2.217331
| -2.018577
| 7.911255
| 0.595913
| 2.299425
| 2.496129
| 565.060134
| 12.466255
| 8.998248
| 9.814744
| 7.998037
| 4.961666
| 6.44483
| 3.641508
| 5.591191
| 2.380802
| 4.166338
| 1.430043
| 2.690984
| -2.01
| 6,953.462595
| 11.474668
| 4.10181
| 2.236161
| 99.793677
| 11.467335
| 0
| 0
| 9.837253
| 0
| 0
| 0
| 8.417797
| 0
| 0
| 0
| 48.530937
| 11.374773
| 9.790967
| 8.417797
| 21.212026
| 0
| 0
| 0
| 9.790967
| 11.467335
| 48.530937
| 0
| 0
| 11.467335
| 11.374773
| 0
| 0
| 8.417797
| 9.837253
| 0
| 0
| 58.321903
| 0
| 0
| 0
| 86.18
| 9.837253
| 8.417797
| 0
| 9.790967
| 11.374773
| 0
| 24.265468
| 24.265468
| 0
| 0
| 11.467335
| 24.349528
| 0
| 0.43791
| 0
| 12.092172
| 0
| 12.187334
| 0
| 0
| -3.483611
| 0
| 17
| 4
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 2
| 1.6838
| 67.1606
| 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
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
|
2,954
| 13.287282
| 13.287282
| 0.137523
| -1.065192
| 0.658383
| 432.467
| 406.259
| 432.186064
| 166
| 0
| 0.33337
| -0.458179
| 0.458179
| 0.33337
| 0.967742
| 1.548387
| 2.096774
| 19.145437
| 10.057973
| 2.294183
| -2.255235
| 2.186062
| -2.479413
| 5.909861
| -0.158565
| 2.635828
| 2.057301
| 922.087812
| 23.181434
| 17.869532
| 17.869532
| 14.441379
| 9.769152
| 9.769152
| 8.12943
| 8.12943
| 4.119783
| 4.119783
| 2.808257
| 2.808257
| -3.29
| 3,355,240.503058
| 23.983796
| 10.148402
| 7.805432
| 179.531767
| 15.37044
| 23.277333
| 6.041841
| 11.814359
| 0
| 5.969305
| 9.589074
| 13.575367
| 0
| 0
| 30.331835
| 50.954586
| 6.066367
| 6.420822
| 27.901305
| 17.783665
| 0
| 10.633577
| 0
| 51.800503
| 0
| 71.292281
| 0
| 0
| 10.633577
| 8.78083
| 0
| 0
| 29.426556
| 25.541296
| 11.634442
| 44.863693
| 48.530937
| 0
| 0
| 0
| 84.5
| 47.102839
| 23.164442
| 0
| 11.984273
| 11.629819
| 12.132734
| 6.923737
| 51.103047
| 0
| 10.633577
| 4.736863
| 31.979933
| 0
| 37.488219
| 5.057766
| -0.090807
| -3.436308
| 9.303145
| -0.30508
| 6.586464
| 0
| 0.347826
| 31
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 2
| 8
| 7
| 0
| 0
| 0
| 2
| 3.2112
| 110.8374
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
|
2,955
| 2.226875
| 2.226875
| 0.986191
| 0.986191
| 0.758811
| 253.369
| 232.201
| 253.169925
| 98
| 0
| 0.204662
| -0.377661
| 0.377661
| 0.204662
| 1
| 1.736842
| 2.368421
| 15.055879
| 10.145515
| 2.018099
| -2.112086
| 2.134284
| -2.342787
| 5.676441
| -0.694765
| 2.454679
| 2.178852
| 553.729678
| 13.664926
| 11.875037
| 11.875037
| 9.202709
| 6.6439
| 6.6439
| 4.730812
| 4.730812
| 3.172471
| 3.172471
| 1.993987
| 1.993987
| -2.09
| 24,271.869189
| 13.344208
| 6.186803
| 3.441055
| 115.178
| 4.89991
| 6.544756
| 6.196844
| 5.693928
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 12.132734
| 36.76231
| 37.991484
| 0
| 4.5671
| 17.839426
| 0
| 0
| 0
| 13.468494
| 18.995254
| 59.918793
| 0
| 0
| 9.467009
| 5.687386
| 0
| 0
| 14.095344
| 6.544756
| 0
| 18.181117
| 48.661413
| 0
| 12.15204
| 0
| 7.12
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 16.944766
| 0
| 0
| 91.299544
| 0
| 2.226875
| 0
| 2.106875
| 0
| 3.665996
| 0
| 14.828456
| 6.42055
| 3.14216
| 4.109088
| 0.235294
| 19
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 2
| 4
| 0
| 0
| 0
| 2
| 3.2304
| 82.008
| 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
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C
|
2,956
| 13.629793
| 13.629793
| 0.014743
| -1.999418
| 0.305129
| 527.526
| 498.294
| 527.179146
| 202
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 1.131579
| 1.815789
| 2.447368
| 16.693294
| 9.717012
| 2.48992
| -2.416997
| 2.520896
| -2.522616
| 6.310491
| -0.246704
| 2.865392
| 1.683134
| 1,358.357508
| 27.678916
| 21.055817
| 21.055817
| 17.889772
| 12.242021
| 12.242021
| 10.134829
| 10.134829
| 7.797974
| 7.797974
| 5.658881
| 5.658881
| -3.35
| 218,090,116.064864
| 26.264817
| 9.139223
| 3.81013
| 217.287163
| 40.370366
| 22.849586
| 17.856517
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 12.132734
| 19.913841
| 41.99466
| 42.112051
| 49.02031
| 17.349735
| 0
| 0
| 5.733667
| 69.354757
| 7.109798
| 51.57981
| 0
| 17.248535
| 10.47053
| 0
| 17.248535
| 0
| 75.026493
| 20.689085
| 0
| 75.762867
| 18.199101
| 0
| 0
| 0
| 185.84
| 82.641301
| 34.809721
| 0
| 40.844961
| 0
| 0
| 32.232636
| 6.923737
| 0
| 0
| 19.944256
| 17.063724
| 0
| 39.591589
| 44.122736
| 2.97267
| -3.177366
| 3.74755
| -4.531153
| 2.787283
| 1.339635
| 0.444444
| 38
| 6
| 11
| 2
| 1
| 3
| 2
| 0
| 2
| 11
| 5
| 11
| 4
| 0
| 1
| 1
| 5
| 1.0289
| 130.3426
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 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
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
|
2,957
| 13.803637
| 13.803637
| 0.010896
| -2.004083
| 0.272135
| 597.661
| 558.349
| 597.257396
| 232
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 1.046512
| 1.674419
| 2.27907
| 16.56504
| 9.622302
| 2.597745
| -2.585228
| 2.533253
| -2.728052
| 6.310541
| -0.281161
| 2.940323
| 1.64699
| 1,561.849838
| 32.024215
| 25.401116
| 25.401116
| 19.835894
| 14.215239
| 14.215239
| 13.064957
| 13.064957
| 10.3213
| 10.3213
| 6.782248
| 6.782248
| -3.35
| 1,410,497,219.412617
| 31.086633
| 9.831501
| 4.240281
| 249.111874
| 40.370366
| 28.450637
| 11.56649
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 25.980209
| 33.761316
| 40.988829
| 48.216018
| 49.02031
| 17.349735
| 0
| 0
| 11.148658
| 89.436992
| 13.71668
| 51.57981
| 0
| 17.248535
| 10.47053
| 0
| 17.248535
| 0
| 80.441484
| 20.689085
| 5.41499
| 97.036995
| 18.199101
| 0
| 0
| 0
| 185.84
| 86.8644
| 34.809721
| 0
| 41.031021
| 0
| 0
| 32.232636
| 20.771212
| 13.847474
| 0
| 19.944256
| 17.93711
| 0
| 40.119808
| 45.563708
| 0.254088
| -3.121501
| 3.736267
| -2.610439
| 9.772673
| 1.348285
| 0.53125
| 43
| 6
| 11
| 2
| 1
| 3
| 2
| 0
| 2
| 11
| 5
| 11
| 5
| 0
| 1
| 1
| 5
| 2.4877
| 153.6076
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 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
|
CC1C(C(C(C(O1)(C)COC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)(C)C)N)(C)O
|
2,958
| 11.749291
| 11.749291
| 0.086221
| -0.399075
| 0.452741
| 245.242
| 234.154
| 245.091275
| 92
| 0
| 0.296493
| -0.369282
| 0.369282
| 0.296493
| 1.333333
| 2.166667
| 2.888889
| 16.15247
| 10.012431
| 2.273099
| -2.067588
| 2.273357
| -2.264033
| 6.145661
| -0.113582
| 2.882248
| 2.145873
| 610.704689
| 12.698306
| 9.409975
| 9.409975
| 8.664704
| 5.511927
| 5.511927
| 4.052997
| 4.052997
| 2.950456
| 2.950456
| 2.171828
| 2.171828
| -2.57
| 20,763.713821
| 10.575571
| 3.725839
| 1.48108
| 102.151875
| 21.351223
| 11.390967
| 0
| 5.959555
| 11.814359
| 0
| 9.589074
| 0
| 4.992405
| 0
| 0
| 18.060293
| 18.305051
| 0
| 9.589074
| 23.347019
| 0
| 15.617556
| 10.726072
| 6.420822
| 6.544756
| 29.217629
| 0
| 0
| 16.367245
| 0
| 0
| 0
| 29.302649
| 4.794537
| 0
| 22.472738
| 22.952655
| 0
| 5.573105
| 0
| 112.37
| 5.90718
| 9.589074
| 0
| 11.866734
| 29.919997
| 5.573105
| 0
| 12.263211
| 0
| 20.60996
| 5.733667
| 0
| 0
| 29.951692
| 5.50571
| 7.745402
| -0.488839
| 1.769878
| 2.215511
| 0.467313
| 0
| 0.181818
| 18
| 5
| 7
| 0
| 2
| 2
| 0
| 1
| 1
| 4
| 4
| 7
| 0
| 0
| 0
| 0
| 3
| -0.6962
| 64.428
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNC(=O)C2=C(C1=C3C(=O)N=C(N3)N)C=CN2
|
2,959
| 12.634798
| 12.634798
| 0.010232
| -4.545061
| 0.020109
| 792.136
| 709.48
| 791.582891
| 318
| 0
| 0.30604
| -0.756117
| 0.756117
| 0.30604
| 0.581818
| 1.018182
| 1.472727
| 31.204697
| 10.045072
| 2.198921
| -2.279898
| 2.379611
| -2.37393
| 7.454041
| -0.87
| 3.134882
| 4.388908
| 1,106.047213
| 40.560292
| 35.849602
| 36.744029
| 26.593465
| 21.670059
| 23.130653
| 15.326973
| 16.737798
| 8.785793
| 9.749894
| 5.453387
| 6.18202
| -2.06
| 282,728,977,306.8205
| 52.94
| 38.797127
| 42.916245
| 337.953381
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 170.230397
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 161.209516
| 54.1153
| 72.912241
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 155.10555
| 72.912241
| 0
| 0
| 0
| 94.12
| 19.895969
| 14.252997
| 0
| 26.241468
| 24.055491
| 51.366573
| 77.049859
| 0
| 33.295056
| 74.607675
| 18.52122
| 34.462135
| 0
| 24.996002
| 0
| 0
| -0.416755
| 0
| 49.275438
| 5.185853
| 1.302883
| 0.717391
| 55
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 39
| 0
| 0
| 0
| 0
| 12.0818
| 230.8709
| 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
| 12
| 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)CCC=CCC=CCC=CCC=CCC=CCC=CCC
|
2,960
| 12.650423
| 12.650423
| 0.072732
| -4.295061
| 0.021782
| 793.144
| 709.48
| 792.590167
| 318
| 0
| 0.472026
| -0.457397
| 0.472026
| 0.457397
| 0.581818
| 1.018182
| 1.472727
| 31.204697
| 10.045072
| 2.258859
| -2.241424
| 2.428314
| -2.370398
| 7.469358
| -0.869966
| 3.134882
| 4.388908
| 1,106.047213
| 40.560292
| 35.888567
| 36.782994
| 26.593465
| 21.687485
| 23.18293
| 15.348315
| 16.801825
| 8.795854
| 9.780077
| 5.459848
| 6.201404
| -2.06
| 282,728,977,306.8205
| 52.94
| 38.797127
| 42.916245
| 337.953381
| 18.850168
| 19.255605
| 0
| 0
| 0
| 13.792002
| 13.842032
| 4.565048
| 0
| 0
| 170.230397
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 161.209516
| 54.1153
| 72.912241
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 75.565014
| 27.880806
| 0
| 155.10555
| 72.912241
| 0
| 0
| 0
| 91.29
| 19.895969
| 14.252997
| 0
| 26.241468
| 24.055491
| 51.366573
| 77.049859
| 0
| 33.295056
| 74.607675
| 18.52122
| 34.871432
| 0
| 22.833651
| 0
| 0
| -0.396347
| 0
| 49.48529
| 5.397422
| 1.614108
| 0.717391
| 55
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 39
| 0
| 0
| 0
| 0
| 12.7138
| 233.0897
| 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
| 12
| 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)CCC=CCC=CCC=CCC=CCC=CCC=CCC
|
2,961
| 8.856485
| 8.856485
| 0.176505
| 0.176505
| 0.719014
| 249.317
| 234.197
| 249.126597
| 94
| 0
| 0.129769
| -0.371068
| 0.371068
| 0.129769
| 1.052632
| 1.631579
| 2.157895
| 15.13997
| 9.89557
| 2.233019
| -2.366825
| 2.359049
| -2.340012
| 5.70195
| 0.633774
| 2.451088
| 2.094925
| 581.369735
| 13.242276
| 10.816332
| 10.816332
| 9.313193
| 6.742434
| 6.742434
| 5.163533
| 5.163533
| 3.906548
| 3.906548
| 3.17
| 3.17
| -2.26
| 33,256.364862
| 11.809343
| 4.782741
| 2.086289
| 112.924552
| 4.89991
| 17.711547
| 0
| 0
| 0
| 0
| 0
| 0
| 10.523783
| 0
| 0
| 60.582395
| 18.776899
| 0
| 0
| 11.763406
| 10.523783
| 0
| 0
| 25.683286
| 17.989423
| 34.396193
| 0
| 12.138443
| 4.89991
| 5.687386
| 0
| 0
| 13.089513
| 12.841643
| 22.662226
| 29.531998
| 17.705839
| 0
| 6.07602
| 0
| 50.82
| 0
| 0
| 0
| 5.573105
| 0
| 31.494608
| 29.655933
| 6.07602
| 12.138443
| 17.032644
| 10.523783
| 0
| 0
| 2.486764
| 17.71297
| 5.352962
| 0
| 8.147876
| 6.305723
| 2.327038
| 0
| 0.375
| 19
| 0
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 3
| 1
| 0
| 0
| 0
| 3
| 2.81596
| 74.5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 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
|
C1CC2=CC(=CC3=C2N(C1)CCC3)C=C(C#N)C#N
|
2,962
| 13.317267
| 13.317267
| 0.110254
| -2.135972
| 0.513509
| 368.47
| 336.214
| 368.219889
| 148
| 0
| 0.170811
| -0.392417
| 0.392417
| 0.170811
| 1.153846
| 1.730769
| 2.269231
| 16.558963
| 9.395721
| 2.79808
| -2.705334
| 2.659841
| -2.859753
| 5.919611
| -0.369621
| 2.536969
| 2.28693
| 646.212664
| 19.922285
| 16.320529
| 16.320529
| 11.710814
| 9.347775
| 9.347775
| 9.775112
| 9.775112
| 7.761779
| 7.761779
| 6.315609
| 6.315609
| -0.79
| 286,535.421812
| 19.957463
| 5.385653
| 2.024049
| 154.418057
| 25.162973
| 11.705017
| 11.384296
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 26.847232
| 32.104108
| 17.753718
| 17.808984
| 29.95751
| 5.783245
| 0
| 0
| 16.747887
| 88.996202
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 61.324406
| 9.5314
| 16.747887
| 53.881151
| 12.654956
| 0
| 0
| 0
| 107.22
| 57.646184
| 25.220647
| 0
| 6.420822
| 12.841643
| 0
| 12.999757
| 13.847474
| 13.847474
| 6.578936
| 4.736863
| 6.091323
| 0
| 13.317267
| 44.85615
| -6.82241
| -1.170081
| 0
| -1.37065
| 12.348401
| 0
| 0.85
| 26
| 4
| 6
| 2
| 1
| 3
| 0
| 0
| 0
| 6
| 4
| 6
| 1
| 2
| 1
| 3
| 3
| 0.9491
| 95.2982
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)O)C
|
2,963
| 7.444972
| 7.444972
| 0.425466
| 0.425466
| 0.43103
| 176.243
| 162.131
| 176.118224
| 68
| 0
| 0.292208
| -0.306935
| 0.306935
| 0.292208
| 1.307692
| 2
| 2.692308
| 15.225816
| 10.002626
| 2.169977
| -2.261153
| 2.167387
| -2.647417
| 5.653882
| -0.237424
| 2.168246
| 2.243955
| 332.696673
| 9.259149
| 7.585042
| 7.585042
| 6.270857
| 4.494073
| 4.494073
| 3.38696
| 3.38696
| 2.512371
| 2.512371
| 1.726115
| 1.726115
| -1.35
| 1,255.414302
| 8.257415
| 3.183573
| 1.553264
| 77.670416
| 4.89991
| 0
| 0
| 0
| 5.959555
| 0
| 5.733667
| 5.409284
| 0
| 0
| 24.265468
| 17.547725
| 13.089513
| 0
| 5.733667
| 5.959555
| 5.409284
| 4.89991
| 0
| 12.965578
| 6.544756
| 35.392371
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.404221
| 12.965578
| 5.409284
| 11.126903
| 24.265468
| 0
| 0
| 0
| 54.73
| 0
| 0
| 0
| 0
| 5.959555
| 19.510334
| 11.126903
| 0
| 4.89991
| 29.999136
| 5.409284
| 0
| 0
| 2.002315
| 7.444972
| 6.396302
| 0.425466
| 8.41951
| 1.035787
| 1.775648
| 0
| 0.3
| 13
| 4
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| 2
| 0.22137
| 51.1708
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CC2=CC=CC=C21)C(=N)[NH3+]
|
2,964
| 7.333861
| 7.333861
| 0.175466
| 0.175466
| 0.455159
| 175.235
| 162.131
| 175.110947
| 68
| 0
| 0.188188
| -0.369978
| 0.369978
| 0.188188
| 1.307692
| 2
| 2.692308
| 15.225816
| 10.002626
| 2.150568
| -2.282294
| 2.169373
| -2.394836
| 5.74466
| 0.386963
| 2.168246
| 2.243955
| 332.696673
| 9.259149
| 7.455285
| 7.455285
| 6.270857
| 4.429195
| 4.429195
| 3.325506
| 3.325506
| 2.471338
| 2.471338
| 1.701349
| 1.701349
| -1.51
| 1,255.414302
| 8.104871
| 3.088363
| 1.494899
| 77.670416
| 10.633577
| 0
| 5.959555
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 24.265468
| 17.547725
| 13.089513
| 0
| 0
| 5.959555
| 5.409284
| 4.89991
| 5.733667
| 12.965578
| 6.544756
| 35.392371
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.404221
| 12.965578
| 5.409284
| 11.126903
| 24.265468
| 0
| 0
| 0
| 53.11
| 0
| 0
| 0
| 5.959555
| 0
| 19.510334
| 11.126903
| 0
| 10.966277
| 18.199101
| 11.142951
| 0
| 0
| 1.891204
| 7.333861
| 8.117744
| 0.175466
| 8.335291
| 0.995787
| 1.650648
| 0
| 0.3
| 13
| 3
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| 2
| 0.93817
| 52.4701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CC2=CC=CC=C21)C(=N)N
|
2,965
| 13.13582
| 13.13582
| 0.038646
| -1.880529
| 0.390592
| 592.726
| 544.342
| 592.324748
| 236
| 0
| 0.31116
| -0.507955
| 0.507955
| 0.31116
| 1.071429
| 1.785714
| 2.428571
| 16.767199
| 9.6587
| 2.6417
| -2.60921
| 2.569388
| -2.682457
| 5.732001
| -0.451522
| 2.882337
| 1.662139
| 1,120.268509
| 31.034805
| 25.870223
| 25.870223
| 19.592792
| 15.085799
| 15.085799
| 13.386639
| 13.386639
| 9.701008
| 9.701008
| 6.970878
| 6.970878
| -2.24
| 781,763,778.882815
| 32.669201
| 12.399812
| 6.625059
| 248.175876
| 39.003897
| 17.957445
| 11.574222
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 46.75142
| 49.800294
| 30.781422
| 31.153542
| 48.592971
| 11.938611
| 0
| 0
| 23.168709
| 122.161407
| 7.109798
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 70.358078
| 33.273389
| 23.168709
| 91.734771
| 24.265468
| 0
| 0
| 0
| 140.98
| 65.682417
| 24.908657
| 0
| 36.530934
| 19.262465
| 5.563451
| 6.923737
| 25.308899
| 33.761316
| 6.923737
| 23.684315
| 30.635001
| 0
| 26.085901
| 31.95409
| 0.267774
| -5.10895
| 7.011473
| -2.247676
| 11.347305
| 1.638414
| 0.75
| 42
| 3
| 10
| 0
| 3
| 3
| 1
| 0
| 1
| 10
| 3
| 10
| 7
| 0
| 3
| 3
| 4
| 4.3867
| 151.9114
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C
|
2,966
| 2.285447
| 2.285447
| 1.116124
| 1.116124
| 0.392838
| 258.494
| 220.19
| 258.302402
| 110
| 0
| 0.077993
| -0.330915
| 0.330915
| 0.077993
| 0.388889
| 0.611111
| 0.833333
| 15.275957
| 10.07596
| 2.058014
| -2.234071
| 2.098986
| -2.347234
| 4.466009
| -0.870141
| 2.172853
| 3.128951
| 164.254091
| 14.071068
| 13.965495
| 13.965495
| 8.207107
| 7.815737
| 7.815737
| 7.856289
| 7.856289
| 3.407869
| 3.407869
| 2.23295
| 2.23295
| -0.08
| 4,124.074425
| 17.92
| 8.924942
| 15.92
| 116.152993
| 8.966062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.683286
| 25.683286
| 0
| 55.375545
| 8.966062
| 0
| 0
| 0
| 0
| 51.366573
| 55.375545
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64.341606
| 0
| 0
| 51.366573
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.966062
| 64.456086
| 0
| 0
| 42.286032
| 0
| 2.232249
| 0
| 0
| 0
| 0
| 0
| 0
| 11.409237
| 2.645833
| 13.712681
| 1
| 18
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 11
| 0
| 0
| 0
| 0
| 3.5196
| 82.7348
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
2,967
| 10.134489
| 10.134489
| 0.341049
| -0.663372
| 0.570683
| 172.268
| 152.108
| 172.14633
| 72
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1
| 1.5
| 2
| 16.365122
| 10.088317
| 1.951512
| -1.978905
| 2.073733
| -1.928647
| 5.660143
| -0.136651
| 2.024364
| 2.861387
| 110.406207
| 9.234205
| 8.012316
| 8.012316
| 5.770056
| 4.988391
| 4.988391
| 3.265059
| 3.265059
| 1.994196
| 1.994196
| 1.233333
| 1.233333
| -0.53
| 402.848465
| 11.47
| 8.565511
| 9.47
| 74.979486
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 45.448667
| 6.420822
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 58.29031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 58.29031
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 12.841643
| 32.104108
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 10.134489
| 8.354235
| 0
| -0.663372
| 0
| 8.642478
| 2.198837
| 0
| 0.9
| 12
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 0
| 0
| 0
| 0
| 3.2117
| 50.2458
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCCCCCC(=O)O
|
2,968
| 10.15986
| 10.15986
| 0.0459
| -1.646782
| 0.510775
| 279.256
| 266.152
| 279.096754
| 106
| 0
| 0.24035
| -0.464172
| 0.464172
| 0.24035
| 1.4
| 2.15
| 2.75
| 16.572335
| 10.049293
| 2.53762
| -2.303601
| 2.380171
| -2.479765
| 5.808733
| -0.13972
| 2.962216
| 2.228633
| 686.503363
| 14.491199
| 10.339708
| 10.339708
| 9.508873
| 5.798169
| 5.798169
| 4.506671
| 4.506671
| 3.395022
| 3.395022
| 2.29408
| 2.29408
| -2.23
| 50,049.59324
| 12.786162
| 4.132016
| 1.446396
| 112.521499
| 25.790113
| 42.74532
| 11.46504
| 5.724986
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 6.578936
| 0
| 0
| 0
| 20.056445
| 16.981741
| 0
| 19.519035
| 0
| 17.932918
| 12.340549
| 24.992741
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 53.653432
| 10.461849
| 0
| 0
| 24.992741
| 0
| 11.163878
| 0
| 139.54
| 24.5398
| 15.319582
| 0
| 17.224205
| 5.516701
| 0
| 17.22174
| 0
| 0
| 21.530871
| 10.47053
| 6.704213
| 0
| 11.862459
| 29.604045
| 4.614853
| 0.114935
| 0
| -0.207488
| 2.890316
| 0
| 0.363636
| 20
| 5
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 9
| 2
| 0
| 1
| 1
| 3
| -1.6807
| 67.0338
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=C1C(C(C(O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
|
2,969
| 12.447004
| 12.447004
| 0.022846
| -0.237486
| 0.415273
| 322.445
| 292.205
| 322.214409
| 130
| 0
| 0.227501
| -0.489499
| 0.489499
| 0.227501
| 0.73913
| 1.217391
| 1.73913
| 16.511938
| 9.89254
| 2.335855
| -2.197823
| 2.283472
| -2.245741
| 6.228777
| -0.12079
| 2.553082
| 2.488417
| 485.598081
| 17.242276
| 14.996954
| 14.996954
| 11.078116
| 8.693653
| 8.693653
| 6.053172
| 6.053172
| 4.374611
| 4.374611
| 2.928392
| 2.928392
| -1.58
| 108,079.611346
| 19.466685
| 10.242814
| 5.223422
| 139.473307
| 9.473726
| 0
| 0
| 23.08482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 51.869489
| 19.76538
| 11.146209
| 14.219595
| 19.0628
| 11.56649
| 0
| 0
| 0
| 71.634869
| 14.219595
| 22.664539
| 0
| 0
| 0
| 0
| 0
| 0
| 25.786085
| 19.0628
| 0
| 71.634869
| 22.664539
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.08482
| 17.567031
| 12.841643
| 52.744525
| 6.923737
| 0
| 6.923737
| 9.473726
| 10.124303
| 0
| 24.691226
| 0
| 1.07799
| -0.379397
| 0
| 10.285008
| 3.918672
| 2.7822
| 0.684211
| 23
| 0
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 4
| 11
| 0
| 0
| 0
| 1
| 4.4899
| 90.985
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
|
2,970
| 10.728704
| 10.728704
| 0.162037
| -0.323519
| 0.564918
| 139.154
| 130.082
| 139.063329
| 54
| 0
| 0.22291
| -0.502922
| 0.502922
| 0.22291
| 1.6
| 2.2
| 2.7
| 16.265599
| 10.313624
| 1.996557
| -2.024305
| 2.055187
| -2.056564
| 5.241328
| 0.457014
| 1.93216
| 3.492167
| 300.964683
| 7.723615
| 5.957376
| 5.957376
| 4.625898
| 2.978759
| 2.978759
| 2.224911
| 2.224911
| 1.554675
| 1.554675
| 0.715579
| 0.715579
| -1.25
| 171.962255
| 6.864286
| 2.172145
| 0.89966
| 58.546663
| 9.673627
| 0
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 19.310883
| 5.693928
| 5.106527
| 0
| 0
| 4.5671
| 7.047672
| 6.923737
| 0
| 28.180466
| 0
| 5.749512
| 5.42879
| 0
| 5.749512
| 0
| 9.673627
| 7.047672
| 6.923737
| 5.693928
| 17.057748
| 0
| 0
| 0
| 42.23
| 0
| 4.794537
| 0
| 11.178302
| 5.693928
| 0
| 6.066367
| 24.735352
| 0
| 0
| 5.106527
| 1.691204
| 0
| 10.728704
| 9.053796
| 0.266759
| -0.162037
| 1.335648
| 1.622407
| 1.691204
| 1.772315
| 0.285714
| 10
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0.39932
| 38.0848
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)C=CN1C)O
|
2,971
| 11.982261
| 11.982261
| 0.01908
| -0.548428
| 0.05958
| 560.693
| 512.309
| 560.353362
| 226
| 0
| 0.245929
| -0.356094
| 0.356094
| 0.245929
| 0.564103
| 0.948718
| 1.333333
| 16.516436
| 10.179622
| 2.139752
| -2.150447
| 2.02986
| -2.312878
| 5.833613
| -0.165954
| 2.909089
| 3.750611
| 739.351378
| 29.468045
| 23.236902
| 23.236902
| 18.577494
| 13.769693
| 13.769693
| 9.346483
| 9.346483
| 5.882888
| 5.882888
| 3.447662
| 3.447662
| -2.81
| 131,941,435.661063
| 36.19
| 23.109919
| 20.781044
| 230.269405
| 16.367245
| 0
| 0
| 29.535899
| 0
| 0
| 39.594445
| 15.189653
| 0
| 0
| 6.420822
| 57.911329
| 65.330806
| 0
| 39.594445
| 29.535899
| 0
| 25.82323
| 5.733667
| 90.394418
| 39.268538
| 0
| 0
| 0
| 16.367245
| 0
| 0
| 0
| 99.615849
| 23.972686
| 0
| 90.394418
| 0
| 0
| 0
| 0
| 205.84
| 17.721539
| 39.594445
| 0
| 57.131915
| 73.348852
| 19.262465
| 6.923737
| 0
| 0
| 10.633577
| 5.733667
| 0
| 0
| 58.380624
| 36.056586
| 5.393131
| -2.051921
| 0
| 5.83599
| 3.218923
| 0
| 0.8
| 39
| 7
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 6
| 14
| 23
| 0
| 0
| 0
| 0
| 0.9221
| 141.2673
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 3
| 2
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
|
2,972
| 13.586202
| 13.586202
| 0.019214
| -1.041801
| 0.722252
| 401.523
| 368.259
| 401.233348
| 160
| 0
| 0.139167
| -0.550172
| 0.550172
| 0.139167
| 1.103448
| 1.827586
| 2.517241
| 16.365231
| 9.435568
| 2.655728
| -2.584267
| 2.658724
| -2.596207
| 5.92589
| -0.305611
| 3.005472
| 1.632901
| 756.369979
| 21.137464
| 17.869304
| 17.869304
| 13.585095
| 11.362157
| 11.362157
| 10.836551
| 10.836551
| 9.708632
| 9.708632
| 7.93666
| 7.93666
| -1.52
| 2,910,447.767677
| 20.740669
| 7.021945
| 3.020678
| 172.549917
| 9.901065
| 17.349735
| 0
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 20.771212
| 67.108629
| 42.985488
| 0
| 24.284676
| 23.31904
| 0
| 0
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 23.31904
| 19.178149
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 91.34
| 11.384296
| 24.284676
| 0
| 64.692983
| 32.104108
| 19.262465
| 0
| 0
| 6.923737
| 13.847474
| 0
| 0
| 0
| 49.842834
| 10.92209
| -0.62697
| 0.130262
| 0
| 5.07706
| 6.321391
| 0
| 0.833333
| 29
| 0
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 0
| 5
| 4
| 4
| 0
| 4
| 4
| 2.7386
| 104.409
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
|
2,973
| 13.598547
| 13.598547
| 0.065902
| -0.791801
| 0.765524
| 402.531
| 368.259
| 402.240624
| 160
| 0
| 0.30285
| -0.48123
| 0.48123
| 0.30285
| 1.103448
| 1.827586
| 2.517241
| 16.365231
| 9.435568
| 2.655952
| -2.584191
| 2.658774
| -2.596137
| 5.925919
| -0.166231
| 3.005472
| 1.632901
| 756.369979
| 21.137464
| 17.908269
| 17.908269
| 13.585095
| 11.381639
| 11.381639
| 10.858281
| 10.858281
| 9.718374
| 9.718374
| 7.942284
| 7.942284
| -1.52
| 2,910,447.767677
| 20.740669
| 7.021945
| 3.020678
| 172.549917
| 5.106527
| 17.349735
| 0
| 0
| 0
| 5.969305
| 19.178149
| 0
| 0
| 0
| 20.771212
| 60.687807
| 43.437005
| 0
| 24.284676
| 23.31904
| 0
| 0
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28.425568
| 19.178149
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 88.51
| 11.384296
| 19.178149
| 0
| 64.692983
| 32.104108
| 19.262465
| 0
| 0
| 0
| 20.771212
| 5.106527
| 0
| 0
| 49.978999
| 9.064452
| -0.598297
| 0.523682
| 0
| 5.326093
| 6.371738
| 0
| 0.833333
| 29
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 1
| 5
| 4
| 4
| 0
| 4
| 4
| 4.0733
| 107.0378
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
|
2,974
| 13.354969
| 13.354969
| 0.221655
| -1.057846
| 0.509078
| 452.551
| 420.295
| 452.231122
| 176
| 0
| 0.322713
| -0.479925
| 0.479925
| 0.322713
| 1.060606
| 1.666667
| 2.242424
| 16.533938
| 10.038643
| 2.343709
| -2.312492
| 2.256211
| -2.544669
| 5.862255
| -0.148929
| 3.239372
| 1.697402
| 937.164422
| 23.794318
| 19.198264
| 19.198264
| 15.884249
| 11.442962
| 11.442962
| 8.407922
| 8.407922
| 6.016155
| 6.016155
| 4.378266
| 4.378266
| -3.19
| 25,843,817.232114
| 24.452381
| 11.609105
| 6.648334
| 194.293897
| 14.7433
| 12.586597
| 0
| 5.90718
| 0
| 11.938611
| 19.7004
| 0
| 0
| 0
| 54.597304
| 56.221115
| 6.041841
| 12.648723
| 24.227002
| 17.84579
| 0
| 10.216698
| 0
| 57.656283
| 13.151638
| 71.287658
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 59.129388
| 38.382939
| 0
| 36.95865
| 54.597304
| 0
| 0
| 0
| 95.94
| 24.022292
| 19.490139
| 0
| 25.100659
| 25.683286
| 16.690354
| 4.89991
| 13.847474
| 54.597304
| 5.316789
| 4.736863
| 5.219753
| 0
| 38.909331
| 12.565068
| 3.361969
| -1.79826
| 16.096719
| 2.358853
| 3.286567
| 0
| 0.423077
| 33
| 2
| 7
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 2
| 7
| 11
| 0
| 0
| 0
| 3
| 2.6096
| 124.7685
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2
|
2,975
| 10.689637
| 10.689637
| 0.177234
| -0.177234
| 0.567316
| 314.469
| 284.229
| 314.22458
| 126
| 0
| 0.127101
| -0.507509
| 0.507509
| 0.127101
| 1.26087
| 2.043478
| 2.782609
| 16.504906
| 9.668566
| 2.451266
| -2.466485
| 2.53665
| -2.44995
| 5.523003
| 0.007526
| 2.455005
| 1.963584
| 612.512739
| 16.61252
| 14.984854
| 14.984854
| 10.919852
| 9.124873
| 9.124873
| 7.892664
| 7.892664
| 5.633612
| 5.633612
| 4.343504
| 4.343504
| -1.44
| 138,339.557891
| 16.418913
| 6.220672
| 3.131089
| 140.112048
| 9.84339
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.414505
| 64.150684
| 17.399264
| 0
| 9.84339
| 0
| 0
| 0
| 5.917906
| 77.738835
| 0
| 34.908762
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 10.707578
| 6.420822
| 5.917906
| 76.843866
| 23.781859
| 0
| 0
| 0
| 29.46
| 0
| 5.106527
| 0
| 5.601051
| 17.585324
| 30.575428
| 30.399021
| 0
| 6.066367
| 39.837336
| 4.736863
| 6.36254
| 0
| 0
| 10.689637
| 3.498102
| 2.17188
| 4.150023
| 9.062979
| 8.81484
| 0
| 0.619048
| 23
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 2
| 4
| 0
| 0
| 0
| 3
| 5.7358
| 95.2648
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O
|
2,976
| 10.679841
| 10.679841
| 0.177234
| -0.177234
| 0.567316
| 314.469
| 284.229
| 314.22458
| 126
| 0
| 0.127411
| -0.507497
| 0.507497
| 0.127411
| 1.26087
| 2.043478
| 2.782609
| 16.504901
| 9.676544
| 2.446697
| -2.461476
| 2.529416
| -2.447532
| 5.534927
| 0.01071
| 2.455005
| 1.989176
| 612.512739
| 16.61252
| 14.984854
| 14.984854
| 10.919852
| 9.14171
| 9.14171
| 7.873346
| 7.873346
| 5.595565
| 5.595565
| 4.302686
| 4.302686
| -1.44
| 138,339.557891
| 16.418913
| 6.220672
| 3.131089
| 140.112048
| 9.84339
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.414505
| 64.150684
| 17.399264
| 0
| 9.84339
| 0
| 0
| 0
| 5.917906
| 77.738835
| 0
| 34.908762
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 10.707578
| 6.420822
| 5.917906
| 76.843866
| 23.781859
| 0
| 0
| 0
| 29.46
| 0
| 5.106527
| 0
| 11.518957
| 11.667418
| 30.575428
| 30.399021
| 0
| 6.066367
| 39.837336
| 4.736863
| 6.36254
| 0
| 0
| 10.679841
| 3.45647
| 2.043408
| 4.130431
| 9.263645
| 8.813666
| 0
| 0.619048
| 23
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 2
| 4
| 0
| 0
| 0
| 3
| 5.7358
| 95.2648
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
|
2,977
| 9.906262
| 9.906262
| 0
| -0.083242
| 0.441558
| 478.406
| 451.19
| 478.13687
| 157
| 1
| 2
| -0.804476
| 2
| 0.804476
| 0.827586
| 1.275862
| 1.689655
| null | null | null | null | null | null | null | null | 2.687488
| 0
| 735.894428
| 20.518297
| 16.776904
| 18.415597
| 13.413591
| 9.490024
| 9.490024
| 6.924388
| 6.924388
| 4.179024
| 4.179024
| 2.865696
| 2.865696
| -1.756623
| 1,499,000.166073
| 25.280083
| 12.730847
| 7.53522
| 186.171454
| 32.919479
| 0
| 0
| 0
| 0
| 19.477969
| 0
| 0
| 24.009967
| 12.586597
| 62.378411
| 35.343319
| 0
| 0
| 19.477969
| 11.42337
| 0
| 5.316789
| 0
| 25.931156
| 26.179026
| 87.26053
| 0
| 11.126903
| 5.316789
| 0
| 0
| 0
| 49.686077
| 19.477969
| 0
| 24.974377
| 48.530937
| 0
| 38.729594
| 0
| 118.33
| 0
| 10.818567
| 0
| 42.985021
| 17.671659
| 30.761172
| 0
| 12.132734
| 50.245677
| 10.633577
| 11.467335
| 0
| 0
| 0
| 27.085096
| 17.554478
| 0
| 14.893399
| 0
| 6.633693
| 0
| 0.363636
| 29
| 3
| 6
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 1
| 7
| 7
| 0
| 0
| 0
| 3
| 4.9128
| 120.3441
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC(CNCC[N-]CC(C)[NH-])[NH-].C1=CC=C2C(=C1)C3=CC=CC=C3C(=[N-])C2=[N-].[Rh+2]
|
2,978
| 5.552458
| 5.552458
| 0.234659
| 0.234659
| 0.368042
| 174.292
| 152.116
| 174.184447
| 74
| 0
| 0.013613
| -0.326787
| 0.326787
| 0.013613
| 0.916667
| 1.25
| 1.5
| 14.961743
| 10.330834
| 1.932325
| -2.091344
| 1.703963
| -2.379093
| 4.60612
| 0.554544
| 1.950023
| 2.911908
| 81.05865
| 9.397341
| 8.137828
| 8.137828
| 5.625898
| 4.552077
| 4.552077
| 3.362816
| 3.362816
| 1.411179
| 1.411179
| 0.836243
| 0.836243
| -0.16
| 331.503884
| 11.84
| 7.487142
| 9.84
| 75.073352
| 22.100912
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 38.262707
| 0
| 0
| 0
| 0
| 10.633577
| 11.467335
| 25.931156
| 26.179026
| 0
| 0
| 0
| 22.100912
| 0
| 0
| 0
| 38.262707
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 76.1
| 0
| 0
| 0
| 12.083682
| 0
| 26.179026
| 0
| 0
| 13.847474
| 10.633577
| 11.467335
| 0
| 0
| 0
| 6.46048
| 11.104915
| 0
| 0.469319
| 0
| 7.631953
| 0
| 1
| 12
| 6
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 7
| 0
| 0
| 0
| 0
| -1.14
| 53.0382
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(CNCCNCC(C)N)N
|
2,979
| 7.982799
| 7.982799
| 0.314167
| 0.314167
| 0.665088
| 206.248
| 196.168
| 206.084398
| 76
| 0
| 0.087365
| -0.297978
| 0.297978
| 0.087365
| 0.5
| 0.8125
| 1.1875
| 14.548499
| 9.830879
| 2.228782
| -2.203872
| 2.32144
| -2.204591
| 6.544499
| 1.421392
| 2.359733
| 2.414776
| 556.137336
| 11.120956
| 8.618802
| 8.618802
| 7.787694
| 5.154701
| 5.154701
| 3.841168
| 3.841168
| 2.932977
| 2.932977
| 2.14131
| 2.14131
| -2.22
| 7,742.282351
| 9.038512
| 3.136157
| 1.069306
| 93.583252
| 0
| 0
| 0
| 0
| 0
| 0
| 10.818567
| 0
| 0
| 0
| 48.530937
| 11.126903
| 11.126903
| 11.42337
| 0
| 11.42337
| 10.818567
| 0
| 0
| 0
| 0
| 59.65784
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 11.42337
| 0
| 10.818567
| 11.126903
| 48.530937
| 0
| 11.126903
| 0
| 47.7
| 0
| 0
| 0
| 0
| 11.42337
| 22.253806
| 0
| 0
| 48.530937
| 0
| 10.818567
| 0
| 0
| 0
| 15.965597
| 4.443704
| 0
| 15.590699
| 0
| 0
| 0
| 0
| 16
| 2
| 2
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 3.10294
| 65.5354
| 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
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C3=CC=CC=C3C(=N)C2=N
|
2,980
| 12.666974
| 12.666974
| 0.056334
| -0.985867
| 0.421566
| 505.206
| 486.054
| 502.973168
| 144
| 0
| 0.311285
| -0.457371
| 0.457371
| 0.311285
| 1.142857
| 1.821429
| 2.464286
| 79.93445
| 10.089028
| 2.614449
| -2.133314
| 2.601494
| -2.14222
| 9.280349
| -0.14908
| 3.195228
| 1.721481
| 930.298094
| 20.31119
| 15.433441
| 18.605434
| 13.323736
| 8.784538
| 10.370535
| 7.214765
| 9.987584
| 4.961172
| 5.489838
| 3.298782
| 3.86834
| -2.1
| 2,171,247.032357
| 20.629564
| 8.502537
| 4.653012
| 180.958772
| 9.473726
| 17.568245
| 0
| 6.103966
| 0
| 5.969305
| 4.794537
| 0
| 5.261892
| 0
| 50.25533
| 67.458253
| 5.563451
| 9.309547
| 14.268263
| 37.829193
| 5.261892
| 0
| 17.250803
| 19.951441
| 0
| 69.628416
| 0
| 17.568245
| 4.736863
| 0
| 11.499024
| 31.859888
| 5.969305
| 9.5314
| 28.581915
| 25.514892
| 64.064964
| 0
| 0
| 0
| 59.32
| 6.103966
| 10.056429
| 0
| 23.220108
| 17.062475
| 3.391641
| 0
| 24.265468
| 50.25533
| 37.929109
| 9.473726
| 12.152915
| 6.678002
| 12.666974
| 9.557628
| 0.373891
| 0.682513
| 18.485945
| 0.960195
| 4.025271
| 0
| 0.272727
| 28
| 0
| 4
| 1
| 0
| 1
| 2
| 0
| 2
| 4
| 0
| 6
| 6
| 1
| 0
| 1
| 3
| 6.49018
| 114.102
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 2
| 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
|
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C
|
2,981
| 13.541845
| 13.541845
| 0.008139
| -2.836547
| 0.144251
| 464.858
| 443.69
| 464.098643
| 170
| 0
| 0.211251
| -0.507174
| 0.507174
| 0.211251
| 1.1875
| 1.8125
| 2.375
| 35.495692
| 9.552441
| 2.666532
| -2.504752
| 2.551333
| -2.690312
| 6.358065
| -0.166722
| 2.693309
| 2.008163
| 1,152.698917
| 23.858925
| 17.03455
| 17.790479
| 14.849872
| 9.693829
| 10.071794
| 8.468564
| 8.875764
| 6.62707
| 6.956659
| 5.229351
| 5.498625
| -2.92
| 8,230,700.669436
| 22.280241
| 7.040785
| 2.605424
| 186.367561
| 31.266304
| 17.081781
| 17.267395
| 11.56649
| 0
| 0
| 19.283521
| 0
| 0
| 0
| 11.60094
| 32.6489
| 27.995001
| 17.709259
| 39.916249
| 34.70984
| 0
| 4.89991
| 17.56948
| 24.16768
| 14.095344
| 45.311579
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 11.60094
| 73.520517
| 14.383612
| 11.835812
| 23.651691
| 29.162043
| 5.022633
| 5.759165
| 0
| 181.62
| 75.47039
| 39.916249
| 0
| 22.570358
| 0
| 6.066367
| 25.061621
| 0
| 0
| 0
| 17.334607
| 0
| 6.182723
| 40.974872
| 53.365681
| 0.811327
| -8.285333
| 1.240615
| -1.731904
| 0
| 2.969798
| 0.380952
| 32
| 7
| 10
| 3
| 0
| 3
| 1
| 0
| 1
| 10
| 6
| 11
| 1
| 2
| 0
| 2
| 4
| 0.1083
| 110.5104
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 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
|
CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(=C(N)O)C1=O)O)O)O)Cl)O
|
2,982
| 12.722094
| 12.722094
| 0.060077
| -0.356529
| 0.739
| 320.393
| 296.201
| 320.184841
| 126
| 0
| 0.332234
| -0.317206
| 0.332234
| 0.317206
| 1.086957
| 1.695652
| 2.26087
| 16.16231
| 10.292016
| 2.175556
| -2.114141
| 2.082538
| -2.404685
| 5.780897
| -0.117009
| 2.898906
| 2.708741
| 813.065284
| 16.982763
| 14.040697
| 14.040697
| 11.006438
| 8.186861
| 8.186861
| 5.844809
| 5.844809
| 3.847182
| 3.847182
| 2.62969
| 2.62969
| -2.18
| 146,942.639852
| 17.178235
| 7.390565
| 3.43262
| 134.110016
| 4.5671
| 5.783245
| 11.163878
| 0
| 5.559267
| 5.689743
| 18.723274
| 9.778516
| 0
| 0
| 26.689118
| 19.76538
| 13.089513
| 12.872076
| 4.794537
| 16.947123
| 0
| 18.685277
| 0
| 66.088767
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 24.468522
| 24.428806
| 0
| 46.454498
| 15.916394
| 0
| 11.163878
| 0
| 78.89
| 0
| 14.383612
| 0
| 23.577012
| 24.253391
| 25.683286
| 17.818157
| 9.134199
| 13.847474
| 4.983979
| 0
| 4.385586
| 0
| 41.027745
| 0
| 0.052665
| -0.060077
| 0
| 4.899906
| 6.527508
| 0
| 0.625
| 23
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 0
| 7
| 8
| 0
| 0
| 0
| 2
| 1.5489
| 88.75
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
|
2,983
| 9.508404
| 9.508404
| 0.5863
| -0.776625
| 0.400102
| 260.377
| 236.185
| 260.17763
| 104
| 0
| 0.13389
| -0.380358
| 0.380358
| 0.13389
| 1.052632
| 1.736842
| 2.421053
| 16.266679
| 10.125288
| 1.911005
| -1.95623
| 2.035585
| -1.985238
| 5.29442
| 0.228341
| 2.419041
| 3.775716
| 373.53692
| 14.347089
| 11.730926
| 11.730926
| 9.201907
| 6.850515
| 6.850515
| 4.262396
| 4.262396
| 2.505444
| 2.505444
| 1.332356
| 1.332356
| -1.48
| 13,326.499527
| 17.52
| 12.96359
| 12.762131
| 116.786037
| 10.213055
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 37.337468
| 50.020997
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 57.6566
| 0
| 24.806996
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 22.420988
| 0
| 23.681737
| 45.448667
| 24.806996
| 0
| 0
| 0
| 40.46
| 12.207933
| 5.106527
| 0
| 0
| 6.420822
| 19.262465
| 12.841643
| 6.07602
| 19.075777
| 30.260673
| 5.106527
| 0
| 0
| 0
| 18.669575
| 0
| 10.229391
| 0
| 10.240397
| 5.527303
| 0
| 0.529412
| 19
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 8
| 0
| 0
| 0
| 0
| 2.8177
| 80.2786
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCC(C#CC#CC(C=CCCCCCC=C)O)O
|
2,984
| 9.62448
| 9.62448
| 0.45393
| -0.833856
| 0.398975
| 258.361
| 236.185
| 258.16198
| 102
| 0
| 0.13363
| -0.389015
| 0.389015
| 0.13363
| 1.052632
| 1.842105
| 2.526316
| 16.266741
| 10.089646
| 1.968876
| -2.030174
| 2.061169
| -2.005212
| 5.322024
| 0.207981
| 2.416255
| 3.795705
| 398.448677
| 14.347089
| 11.308276
| 11.308276
| 9.201907
| 6.476741
| 6.476741
| 4.072365
| 4.072365
| 2.387827
| 2.387827
| 1.321042
| 1.321042
| -1.74
| 13,301.483336
| 17.26
| 12.710072
| 12.506002
| 116.096434
| 10.213055
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 43.413488
| 43.255374
| 0
| 6.103966
| 10.213055
| 0
| 0
| 0
| 0
| 44.312041
| 0
| 37.461952
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 22.420988
| 0
| 23.681737
| 32.104108
| 37.461952
| 0
| 0
| 0
| 40.46
| 12.207933
| 5.106527
| 0
| 0
| 0
| 32.104108
| 6.07602
| 12.15204
| 6.07602
| 36.839609
| 5.106527
| 0
| 0
| 0
| 18.662221
| 0
| 10.230917
| 0
| 10.213987
| 7.059542
| 0
| 0.411765
| 19
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 8
| 0
| 0
| 0
| 0
| 2.5937
| 80.1846
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C=CCCCCCC(C=CC#CC#CC(C=C)O)O
|
2,985
| 11.465256
| 11.465256
| 0.059063
| -0.706908
| 0.659162
| 392.58
| 352.26
| 392.29266
| 160
| 0
| 0.30285
| -0.48123
| 0.48123
| 0.30285
| 1.035714
| 1.785714
| 2.5
| 16.36529
| 9.43434
| 2.631898
| -2.620922
| 2.679055
| -2.584008
| 5.661091
| -0.174597
| 3.000321
| 1.562528
| 605.412568
| 20.26722
| 17.939759
| 17.939759
| 13.174412
| 11.754444
| 11.754444
| 11.2962
| 11.2962
| 10.316809
| 10.316809
| 8.712491
| 8.712491
| -0.61
| 2,010,634.965722
| 20.654249
| 7.2653
| 3.048347
| 169.653818
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 20.771212
| 104.124812
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 46.337417
| 97.187361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 46.337417
| 84.979428
| 0
| 0
| 0
| 0
| 77.76
| 5.969305
| 15.007592
| 0
| 29.458735
| 35.507436
| 38.52493
| 19.262465
| 0
| 0
| 20.771212
| 5.106527
| 0
| 0
| 11.058567
| 30.759321
| 0.216201
| 2.548581
| 0
| 9.259602
| 6.99106
| 0
| 0.958333
| 28
| 3
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 3
| 4
| 4
| 4
| 0
| 4
| 4
| 4.4779
| 108.6474
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
|
2,986
| 12.444433
| 12.444433
| 0.071262
| -0.247009
| 0.661729
| 400.427
| 376.235
| 400.152203
| 154
| 0
| 0.309204
| -0.492705
| 0.492705
| 0.309204
| 0.862069
| 1.586207
| 2.275862
| 16.696948
| 9.845859
| 2.370177
| -2.179088
| 2.401459
| -2.204281
| 5.750637
| -0.140763
| 3.34017
| 1.542933
| 883.02406
| 20.380104
| 16.727617
| 16.727617
| 14.122055
| 9.466234
| 9.466234
| 7.126063
| 7.126063
| 5.426454
| 5.426454
| 3.93384
| 3.93384
| -3.09
| 6,297,439.460821
| 19.236173
| 8.107698
| 3.767436
| 168.96905
| 28.421178
| 0
| 22.998047
| 12.542454
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 48.234015
| 5.917906
| 33.854181
| 33.215715
| 5.969305
| 0
| 0
| 11.835812
| 12.841643
| 34.729217
| 41.458738
| 0
| 28.747559
| 23.684315
| 0
| 28.747559
| 0
| 40.698522
| 22.373043
| 11.835812
| 11.126903
| 30.331835
| 0
| 0
| 0
| 72.45
| 0
| 4.794537
| 0
| 24.59806
| 30.276239
| 29.046748
| 0
| 21.329393
| 30.331835
| 0
| 28.421178
| 32.454479
| 0
| 12.444433
| 0
| 2.019888
| 2.815562
| 9.645947
| 1.25222
| 0.648749
| 4.718722
| 0.409091
| 29
| 0
| 7
| 0
| 2
| 2
| 2
| 0
| 2
| 7
| 0
| 7
| 7
| 0
| 1
| 1
| 4
| 3.0155
| 104.01
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
|
2,987
| 13.495633
| 13.495633
| 0.12829
| -1.570853
| 0.445238
| 496.516
| 468.292
| 496.184566
| 190
| 0
| 0.253557
| -0.47128
| 0.47128
| 0.253557
| 1.166667
| 1.972222
| 2.75
| 16.772588
| 9.759378
| 2.512533
| -2.452398
| 2.488757
| -2.599979
| 5.956007
| -0.339214
| 3.248085
| 1.27405
| 1,231.645775
| 25.137099
| 19.382306
| 19.382306
| 17.405417
| 12.045015
| 12.045015
| 9.740561
| 9.740561
| 7.750293
| 7.750293
| 5.808456
| 5.808456
| -2.86
| 229,549,257.538528
| 23.533302
| 8.910877
| 3.560081
| 206.573127
| 39.536608
| 24.415866
| 6.290027
| 6.290027
| 5.90718
| 0
| 9.778516
| 0
| 0
| 6.578936
| 24.275121
| 24.117007
| 23.766793
| 35.694536
| 39.431236
| 16.810105
| 0
| 9.883888
| 11.835812
| 56.003338
| 6.606882
| 66.079356
| 0
| 0
| 0
| 0
| 0
| 0
| 79.819979
| 25.549882
| 11.835812
| 23.720042
| 54.821976
| 0
| 10.902925
| 0
| 141.81
| 49.520707
| 25.220647
| 0
| 17.866927
| 18.538683
| 22.160304
| 6.26208
| 6.07602
| 29.165378
| 12.645303
| 19.194567
| 17.151798
| 0
| 20.205071
| 41.044252
| 3.308723
| -0.871733
| 9.756483
| -4.433818
| 3.839224
| 0
| 0.461538
| 36
| 4
| 10
| 0
| 4
| 4
| 1
| 1
| 2
| 9
| 4
| 10
| 4
| 0
| 2
| 2
| 6
| 0.4969
| 124.6362
| 0
| 4
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CC1C2CC3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O
|
2,988
| 10.051986
| 10.051986
| 0.029352
| -0.101944
| 0.395237
| 168.152
| 160.088
| 168.053492
| 64
| 0
| 0.140683
| -0.50788
| 0.50788
| 0.140683
| 1.416667
| 2.083333
| 2.666667
| 16.294398
| 10.251627
| 2.063676
| -2.094984
| 2.293136
| -2.059219
| 5.589925
| 0.459853
| 2.077687
| 3.123888
| 300.703004
| 9.137828
| 6.429153
| 6.429153
| 5.647066
| 3.238642
| 3.238642
| 2.278274
| 2.278274
| 1.43011
| 1.43011
| 0.815004
| 0.815004
| -1.78
| 490.334245
| 8.317847
| 3.080884
| 1.44504
| 68.809514
| 10.213055
| 17.18641
| 0
| 0
| 0
| 0
| 0
| 5.008913
| 0
| 4.907065
| 0
| 12.132734
| 13.114039
| 5.285885
| 10.213055
| 5.687386
| 0
| 0
| 5.285885
| 0
| 12.056585
| 23.106166
| 0
| 11.499024
| 5.008913
| 5.687386
| 11.499024
| 0
| 17.260727
| 0
| 4.907065
| 0
| 23.484986
| 0
| 0
| 0
| 73.13
| 0
| 10.013593
| 0
| 17.18641
| 0
| 5.008913
| 25.246773
| 0
| 0
| 5.285885
| 5.106527
| 0
| 0
| 10.051986
| 21.683759
| 0.171296
| -0.131296
| 3.847774
| 0
| 0
| 1.376481
| 0.142857
| 12
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 1
| 1.2154
| 43.9696
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C1=C(C=CC(=C1)O)O)N=O
|
2,989
| 12.856744
| 12.856744
| 0.008852
| -1.146725
| 0.733031
| 400.515
| 368.259
| 400.224974
| 158
| 0
| 0.306015
| -0.450444
| 0.450444
| 0.306015
| 1.275862
| 2
| 2.655172
| 16.560041
| 9.459155
| 2.691382
| -2.594067
| 2.674091
| -2.617381
| 6.008155
| -0.197415
| 2.944639
| 1.749145
| 825.127655
| 21.18987
| 17.864299
| 17.864299
| 13.587007
| 10.940269
| 10.940269
| 9.961216
| 9.961216
| 8.761263
| 8.761263
| 7.397944
| 7.397944
| -1.75
| 2,779,055.907614
| 20.519859
| 6.627961
| 2.655052
| 172.122734
| 9.84339
| 0
| 17.167541
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 32.420336
| 63.015698
| 23.168709
| 6.103966
| 24.227002
| 17.535795
| 0
| 0
| 28.583699
| 77.924896
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 34.34734
| 19.120475
| 28.583699
| 66.219879
| 23.801165
| 0
| 0
| 0
| 80.67
| 17.120008
| 19.490139
| 0
| 47.125325
| 12.841643
| 24.835569
| 6.923737
| 19.075777
| 12.999757
| 6.923737
| 4.736863
| 5.886339
| 0
| 37.014281
| 11.394179
| -0.941203
| -0.003071
| 0
| 8.461068
| 7.438407
| 0
| 0.708333
| 29
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 1
| 5
| 3
| 3
| 0
| 3
| 4
| 3.5461
| 107.8008
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 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
|
CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)C
|
2,990
| 9.340988
| 9.340988
| 0.003959
| -0.604321
| 0.497272
| 212.245
| 196.117
| 212.104859
| 84
| 0
| 0.117546
| -0.390594
| 0.390594
| 0.117546
| 1.133333
| 1.666667
| 2.133333
| 16.61215
| 10.137079
| 2.437746
| -1.95501
| 2.306276
| -2.124414
| 5.132495
| 0.152497
| 3.06352
| 1.718971
| 273.761487
| 10.999636
| 8.614183
| 8.614183
| 7.130229
| 5.111472
| 5.111472
| 3.982426
| 3.982426
| 2.666947
| 2.666947
| 1.598098
| 1.598098
| -0.68
| 5,189.602411
| 10.82515
| 4.058236
| 2.463913
| 88.813362
| 19.686781
| 30.519832
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 18.22806
| 6.923737
| 0
| 6.103966
| 19.686781
| 0
| 0
| 0
| 0
| 43.547536
| 0
| 24.806996
| 0
| 0
| 0
| 0
| 0
| 0
| 46.836853
| 9.473726
| 0
| 6.923737
| 24.806996
| 0
| 0
| 0
| 65.52
| 12.207933
| 10.213055
| 0
| 24.415866
| 0
| 0
| 6.07602
| 6.923737
| 12.15204
| 6.578936
| 9.473726
| 10.421043
| 0
| 0
| 18.519269
| 0
| 0
| 0
| 3.867637
| 5.192051
| 0
| 0.636364
| 15
| 2
| 4
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 4
| 5
| 0
| 2
| 2
| 2
| 0.0051
| 54.3466
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1C(O1)C=CC2C(O2)C(C=C)O)O
|
2,991
| 6.221334
| 6.221334
| 0.877308
| 0.877308
| 0.209367
| 456.678
| 416.358
| 456.3242
| 178
| 0
| 0.214274
| -0.397849
| 0.397849
| 0.214274
| 0.529412
| 0.882353
| 1.294118
| 14.976021
| 10.069801
| 2.154644
| -2.077015
| 2.201401
| -2.378478
| 5.880559
| -0.677602
| 2.834622
| 1.15079
| 1,162.606025
| 23.915638
| 20.893698
| 20.893698
| 16.558551
| 12.913634
| 12.913634
| 9.648123
| 9.648123
| 7.105428
| 7.105428
| 5.24176
| 5.24176
| -3.14
| 52,622,443.514872
| 23.999468
| 11.326035
| 5.492888
| 203.770152
| 11.467335
| 13.089513
| 11.387856
| 11.033401
| 0
| 0
| 0
| 0
| 9.134199
| 0
| 49.948755
| 24.974377
| 50.954586
| 22.147221
| 9.134199
| 33.180622
| 0
| 0
| 0
| 78.30356
| 11.467335
| 72.051527
| 0
| 0
| 20.601534
| 11.374773
| 0
| 0
| 0
| 13.089513
| 13.847474
| 62.754429
| 60.663671
| 0
| 21.80585
| 0
| 59.8
| 0
| 0
| 0
| 0
| 0
| 35.236734
| 73.78783
| 0
| 0
| 83.645344
| 11.467335
| 4.845735
| 0
| 0
| 2.321158
| 19.197608
| 0
| 21.167723
| 10.339765
| 6.461344
| 0
| 0.4
| 34
| 4
| 4
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 2
| 4
| 11
| 0
| 0
| 0
| 4
| 6.17024
| 143.5208
| 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
| 7
| 0
|
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
|
2,992
| 12.67723
| 12.67723
| 0.064852
| -1.136994
| 0.339369
| 392.456
| 364.232
| 392.20597
| 154
| 0
| 0.325706
| -0.479717
| 0.479717
| 0.325706
| 1
| 1.642857
| 2.178571
| 16.368357
| 10.014615
| 2.269094
| -2.223301
| 2.074834
| -2.538522
| 5.918205
| -0.14233
| 2.648354
| 2.856755
| 678.161375
| 21.104084
| 16.104786
| 16.104786
| 13.222453
| 9.057395
| 9.057395
| 6.819637
| 6.819637
| 3.887561
| 3.887561
| 2.520662
| 2.520662
| -2.94
| 886,711.368071
| 23.099904
| 11.706
| 8.630161
| 163.60545
| 26.790561
| 12.083682
| 0
| 17.721539
| 0
| 5.969305
| 14.383612
| 4.794537
| 0
| 0
| 44.17931
| 17.902179
| 6.420822
| 13.089513
| 24.284676
| 23.690844
| 0
| 15.950366
| 11.651574
| 38.772799
| 13.089513
| 35.895287
| 0
| 0
| 21.684033
| 0
| 0
| 0
| 53.970566
| 25.59897
| 5.917906
| 25.831748
| 30.331835
| 0
| 0
| 0
| 150.62
| 35.774526
| 24.284676
| 0
| 31.849062
| 0
| 5.563451
| 0
| 24.265468
| 19.913841
| 15.950366
| 5.733667
| 0
| 0
| 47.392278
| 16.690941
| 5.965256
| -2.747044
| 6.968948
| 0.441369
| 3.121585
| 0
| 0.473684
| 28
| 6
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 5
| 9
| 11
| 0
| 0
| 0
| 1
| -0.5957
| 103.1623
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN
|
2,993
| 3.244175
| 3.244175
| 1.056383
| 1.056383
| 0.851637
| 266.388
| 244.212
| 266.178299
| 104
| 0
| 0.044296
| -0.340991
| 0.340991
| 0.044296
| 0.9
| 1.45
| 2
| 15.140358
| 10.049506
| 2.187186
| -2.265771
| 2.351823
| -2.224931
| 5.705275
| 0.722705
| 2.655431
| 1.996171
| 529.635835
| 13.786246
| 12.10155
| 12.10155
| 9.898178
| 7.478802
| 7.478802
| 5.366169
| 5.366169
| 4.036997
| 4.036997
| 3.025064
| 3.025064
| -1.8
| 64,665.059231
| 13.195491
| 6.101276
| 2.56493
| 120.982015
| 10.216698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 56.11453
| 17.919529
| 0
| 0
| 11.374773
| 0
| 5.316789
| 0
| 19.262465
| 25.037095
| 59.65784
| 0
| 0
| 10.216698
| 11.374773
| 0
| 0
| 20.137185
| 12.841643
| 0
| 17.547725
| 48.530937
| 0
| 0
| 0
| 15.27
| 0
| 0
| 0
| 0
| 0
| 32.351978
| 22.501676
| 0
| 7.047672
| 58.747635
| 0
| 0
| 0
| 2.495046
| 3.244175
| 5.697612
| 0
| 17.669697
| 3.421228
| 2.120735
| 2.018173
| 0.333333
| 20
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 2
| 4
| 0
| 0
| 0
| 3
| 3.5328
| 85.8417
| 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
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
|
2,994
| 12.615301
| 12.615301
| 0.018783
| -1.649208
| 0.10331
| 943.09
| 868.498
| 942.48243
| 376
| 0
| 0.330661
| -0.45798
| 0.45798
| 0.330661
| 0.651515
| 1.227273
| 1.772727
| 16.754174
| 9.42215
| 2.706794
| -2.646608
| 2.69742
| -2.666418
| 5.850152
| -0.354746
| 3.817202
| 0.737154
| 1,717.012281
| 47.197213
| 38.6562
| 38.6562
| 31.247132
| 24.457889
| 24.457889
| 21.623019
| 21.623019
| 18.058052
| 18.058052
| 14.289984
| 14.289984
| -1.47
| 295,400,570,005,722.2
| 49.508985
| 18.937262
| 8.639902
| 385.116038
| 88.590513
| 49.334647
| 25.160107
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 13.847474
| 106.797504
| 30.753475
| 61.039664
| 93.38505
| 5.969305
| 0
| 0
| 34.501605
| 227.568377
| 13.213764
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 187.462469
| 47.426304
| 34.501605
| 105.247724
| 11.649125
| 0
| 0
| 0
| 282.21
| 128.23856
| 50.753284
| 0
| 61.111327
| 18.759549
| 44.098034
| 0
| 19.923495
| 13.847474
| 6.923737
| 42.631767
| 53.921229
| 0
| 11.987914
| 98.419356
| -0.98852
| 0.082486
| 0
| -10.783626
| 9.11116
| 0
| 0.93617
| 66
| 9
| 19
| 4
| 5
| 9
| 0
| 0
| 0
| 19
| 9
| 19
| 10
| 4
| 4
| 8
| 9
| 0.0423
| 225.2442
| 0
| 9
| 8
| 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
| 5
| 0
| 0
| 0
| 1
| 9
| 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
|
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O
|
2,995
| 11.656413
| 11.656413
| 0.1162
| -0.1162
| 0.849812
| 270.719
| 259.631
| 270.055991
| 94
| 0
| 0.24557
| -0.32384
| 0.32384
| 0.24557
| 1.105263
| 1.894737
| 2.684211
| 35.495691
| 10.006162
| 2.173633
| -2.097833
| 2.253496
| -2.128258
| 6.314935
| -0.114374
| 2.581373
| 2.195179
| 665.100721
| 13.242276
| 10.059335
| 10.815264
| 9.237183
| 5.935212
| 6.313176
| 4.268942
| 4.705378
| 2.938827
| 3.173924
| 2.089969
| 2.262072
| -2.13
| 32,752.466535
| 11.932327
| 4.860305
| 2.372833
| 115.487466
| 5.316789
| 6.544756
| 0
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 41.932775
| 18.199101
| 16.149536
| 11.399071
| 4.794537
| 28.907191
| 0
| 0
| 4.992405
| 0
| 11.861545
| 64.680473
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 18.163621
| 4.794537
| 0
| 11.126903
| 53.523341
| 5.022633
| 0
| 0
| 41.46
| 0
| 4.794537
| 0
| 12.451936
| 5.022633
| 22.525974
| 0
| 12.132734
| 36.398202
| 10.309193
| 11.60094
| 0
| 6.051393
| 16.059299
| 3.46081
| 3.359278
| -0.1162
| 15.174978
| 0
| 0.121554
| 0
| 0.066667
| 19
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 4
| 1
| 0
| 0
| 0
| 3
| 3.1295
| 77.0297
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
|
2,996
| 11.734896
| 11.734896
| 0.081049
| 0.081049
| 0.645604
| 293.407
| 266.191
| 293.199094
| 118
| 0
| 0.21976
| -0.504255
| 0.504255
| 0.21976
| 1.190476
| 1.904762
| 2.619048
| 16.474029
| 10.095765
| 2.046091
| -2.080511
| 2.255795
| -2.217975
| 5.753297
| -0.120895
| 2.495614
| 2.205421
| 432.043439
| 15.501789
| 13.152615
| 13.152615
| 10.168234
| 7.795904
| 7.795904
| 5.300698
| 5.300698
| 3.491207
| 3.491207
| 2.186918
| 2.186918
| -1.71
| 45,407.691579
| 17.34184
| 10.080097
| 7.022224
| 127.06493
| 15.160179
| 0
| 11.499024
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 45.094212
| 24.117007
| 12.965578
| 7.109798
| 14.637928
| 5.90718
| 0
| 5.316789
| 0
| 58.414245
| 7.109798
| 23.762553
| 0
| 11.499024
| 10.053652
| 0
| 11.499024
| 0
| 18.123505
| 11.339294
| 0
| 57.43294
| 18.199101
| 0
| 0
| 0
| 58.56
| 0
| 9.901065
| 0
| 11.656692
| 18.71509
| 18.405095
| 32.793084
| 18.199101
| 0
| 12.240526
| 4.736863
| 5.041357
| 0
| 11.734896
| 12.400514
| 0.917542
| 0.620243
| 5.09454
| 7.683934
| 2.663763
| 1.509878
| 0.588235
| 21
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 10
| 0
| 0
| 0
| 1
| 3.7676
| 84.4985
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
|
2,997
| 11.739132
| 11.739132
| 0.172003
| -1.073379
| 0.592655
| 310.437
| 284.229
| 310.19328
| 122
| 0
| 0.155176
| -0.373393
| 0.373393
| 0.155176
| 1.304348
| 2.130435
| 2.869565
| 16.285255
| 9.488413
| 2.606253
| -2.554508
| 2.632185
| -2.536283
| 5.909196
| -0.116189
| 2.88096
| 1.685528
| 636.717235
| 16.242276
| 13.924012
| 13.924012
| 11.043772
| 9.172514
| 9.172514
| 8.041105
| 8.041105
| 7.535413
| 7.535413
| 6.377669
| 6.377669
| -1.33
| 264,546.994391
| 15.212534
| 5.081885
| 1.894442
| 138.590544
| 5.106527
| 5.601051
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.42335
| 24.493296
| 74.348594
| 11.835812
| 0
| 9.901065
| 5.783245
| 0
| 0
| 29.086615
| 57.470539
| 0
| 23.801165
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 16.490823
| 4.794537
| 41.430399
| 51.869489
| 23.801165
| 0
| 0
| 0
| 37.3
| 5.601051
| 9.901065
| 0
| 5.41499
| 35.875691
| 38.52493
| 5.573105
| 0
| 12.15204
| 18.920192
| 6.42335
| 0
| 0
| 11.739132
| 11.024177
| 0.158031
| 5.277361
| 0
| 18.791308
| 2.176658
| 0
| 0.666667
| 23
| 1
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 2
| 1
| 2
| 0
| 2
| 4
| 3.6586
| 90.3988
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34
|
2,998
| 16.815932
| 16.815932
| 0.022405
| -1.851853
| 0.777165
| 376.468
| 347.236
| 376.204988
| 148
| 0
| 0.177841
| -0.389714
| 0.389714
| 0.177841
| 1.333333
| 2.037037
| 2.703704
| 19.14766
| 9.448529
| 2.711113
| -2.615003
| 2.692515
| -2.663891
| 6.009111
| -0.195489
| 2.863474
| 1.801202
| 757.411737
| 19.775656
| 16.243224
| 16.243224
| 12.591225
| 10.040737
| 10.040737
| 9.668165
| 9.668165
| 8.483583
| 8.483583
| 7.361877
| 7.361877
| -1.33
| 1,037,038.561241
| 19.00679
| 5.835028
| 2.21424
| 159.077552
| 10.213055
| 6.606882
| 17.23525
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 25.496599
| 62.009866
| 17.250803
| 6.103966
| 24.192544
| 11.56649
| 0
| 0
| 34.501605
| 58.227224
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 40.159153
| 9.589074
| 34.501605
| 46.454498
| 23.801165
| 0
| 0
| 0
| 74.6
| 29.209589
| 19.802129
| 4.390415
| 41.658936
| 12.841643
| 11.993926
| 12.15204
| 12.999757
| 13.847474
| 0
| 0
| 16.815932
| 0
| 24.299519
| 20.561926
| -2.585347
| -1.001925
| 0
| 5.532803
| 5.293758
| 0
| 0.727273
| 27
| 2
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 2
| 5
| 2
| 3
| 0
| 3
| 4
| 2.7808
| 98.4846
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C
|
2,999
| 12.773246
| 12.773246
| 0.028221
| -0.376735
| 0.694387
| 372.505
| 340.249
| 372.23006
| 148
| 0
| 0.302564
| -0.45786
| 0.45786
| 0.302564
| 1.074074
| 1.851852
| 2.592593
| 16.534689
| 9.46484
| 2.595559
| -2.576012
| 2.661677
| -2.509003
| 5.913122
| -0.148809
| 2.972962
| 1.555075
| 707.166909
| 19.396977
| 16.883706
| 16.883706
| 12.753691
| 10.654649
| 10.654649
| 9.889871
| 9.889871
| 8.768376
| 8.768376
| 7.361606
| 7.361606
| -1.45
| 1,338,474.836255
| 18.892162
| 6.562307
| 2.905355
| 161.653161
| 4.736863
| 6.606882
| 11.56649
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 19.420579
| 79.605471
| 19.262465
| 0
| 19.120475
| 17.535795
| 0
| 0
| 34.501605
| 72.137785
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 24.142677
| 19.120475
| 34.501605
| 72.137785
| 11.649125
| 0
| 0
| 0
| 60.44
| 0
| 14.383612
| 0
| 35.107319
| 29.957785
| 44.945751
| 12.496842
| 0
| 6.07602
| 13.847474
| 4.736863
| 5.016332
| 0
| 35.806943
| 0
| 1.613361
| 1.950787
| 0
| 10.110728
| 6.001849
| 0
| 0.782609
| 27
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 4
| 3
| 3
| 0
| 3
| 4
| 4.2667
| 101.84
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 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
|
CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
|
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