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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,000
| 12.562813
| 12.562813
| 0.034644
| -5.529678
| 0.082792
| 735.474
| 699.186
| 735.143138
| 266
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.106383
| 1.765957
| 2.404255
| 31.270443
| 9.868618
| 2.499851
| -2.29558
| 2.608776
| -2.461342
| 7.607631
| -0.136563
| 3.507079
| 1.625115
| 1,569.895871
| 35.371668
| 25.050596
| 27.733877
| 21.661251
| 13.550712
| 18.071899
| 10.67287
| 14.908661
| 6.451496
| 9.551208
| 4.136902
| 6.96592
| -2.46
| 5,760,492,425.028379
| 38.982914
| 15.395207
| 10.765457
| 265.769006
| 50.890809
| 36.259886
| 17.692941
| 11.814359
| 0
| 23.468091
| 27.727416
| 28.64708
| 4.310631
| 0
| 13.847474
| 6.923737
| 24.925325
| 19.541084
| 75.689656
| 52.264192
| 0
| 30.152612
| 5.41499
| 57.8358
| 32.036944
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 23.468091
| 111.839238
| 45.902955
| 5.41499
| 33.419934
| 12.65464
| 0
| 11.163878
| 0
| 346.56
| 78.647792
| 53.07092
| 0
| 35.854498
| 6.544756
| 17.22174
| 13.847474
| 6.923737
| 0
| 34.419891
| 19.518025
| 61.641366
| 0
| 74.403846
| 26.043397
| 4.311749
| -1.309437
| 0
| -6.683681
| 2.536962
| -16.277534
| 0.666667
| 47
| 10
| 23
| 0
| 1
| 1
| 0
| 2
| 2
| 17
| 9
| 26
| 17
| 0
| 1
| 1
| 3
| -1.5752
| 155.3071
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
3,001
| 16.859063
| 16.859063
| 0.067556
| -1.980464
| 0.667213
| 392.467
| 363.235
| 392.199902
| 154
| 0
| 0.189906
| -0.389712
| 0.389712
| 0.189906
| 1.321429
| 2
| 2.642857
| 19.14766
| 9.443439
| 2.74982
| -2.621825
| 2.701617
| -2.690373
| 6.009344
| -0.21909
| 2.842931
| 1.837692
| 804.748825
| 20.698306
| 16.613088
| 16.613088
| 12.963233
| 10.142335
| 10.142335
| 9.749151
| 9.749151
| 8.791253
| 8.791253
| 7.261033
| 7.261033
| -1.37
| 1,500,075.636523
| 19.925309
| 5.832748
| 2.014264
| 163.871786
| 15.319582
| 12.207933
| 17.23525
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 25.496599
| 56.594876
| 16.747887
| 6.103966
| 29.299072
| 11.56649
| 0
| 0
| 28.583699
| 63.828275
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 50.866731
| 9.589074
| 28.583699
| 46.454498
| 23.801165
| 0
| 0
| 0
| 94.83
| 52.429697
| 24.908657
| 4.390415
| 18.121973
| 24.835569
| 0
| 12.15204
| 26.847232
| 0
| 0
| 0
| 16.859063
| 0
| 24.380377
| 31.963442
| -5.169116
| -2.119134
| 0
| 4.439214
| 4.479486
| 0
| 0.727273
| 28
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 6
| 2
| 3
| 0
| 3
| 4
| 1.8957
| 99.9444
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
|
3,002
| 17.254708
| 17.254708
| 0.215647
| -4.569802
| 0.354311
| 576.639
| 543.375
| 576.182932
| 216
| 0
| 0.338106
| -0.45396
| 0.45396
| 0.338106
| 1.2
| 1.9
| 2.575
| 32.239785
| 9.44342
| 2.751724
| -2.621809
| 2.702441
| -2.690833
| 7.854268
| -0.219099
| 3.090265
| 1.40981
| 1,467.134352
| 29.465891
| 22.46373
| 23.280227
| 18.496727
| 13.31443
| 14.754493
| 12.170068
| 13.591605
| 10.349602
| 11.199254
| 8.248483
| 8.774917
| -2.73
| 428,347,188.439532
| 28.786281
| 9.137314
| 3.809912
| 231.403292
| 14.949918
| 5.601051
| 18.058887
| 5.783245
| 10.118127
| 5.969305
| 14.141824
| 9.184952
| 8.417797
| 0
| 31.562966
| 74.793977
| 16.747887
| 16.562901
| 46.694491
| 27.653922
| 0
| 0
| 28.583699
| 68.723759
| 6.606882
| 53.630085
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 64.700056
| 24.444064
| 28.583699
| 56.812487
| 52.962117
| 0
| 0
| 0
| 155.27
| 79.330519
| 37.567213
| 4.390415
| 17.767518
| 24.835569
| 12.132734
| 30.360794
| 20.771212
| 0
| 0
| 4.736863
| 54.448166
| 0
| 37.676765
| 23.389935
| -6.17067
| -3.862612
| 4.481126
| 3.640331
| 4.216761
| -4.569802
| 0.551724
| 40
| 3
| 9
| 4
| 0
| 4
| 1
| 0
| 1
| 8
| 3
| 11
| 5
| 3
| 0
| 3
| 5
| 3.0071
| 139.3977
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 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
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)O)O)C)O)F)C
|
3,003
| 17.324437
| 17.324437
| 0.088484
| -2.021003
| 0.125066
| 630.882
| 571.41
| 630.429568
| 254
| 0
| 0.30572
| -0.457539
| 0.457539
| 0.30572
| 0.955556
| 1.533333
| 2.133333
| 19.147666
| 9.44342
| 2.751719
| -2.621813
| 2.702598
| -2.690831
| 6.009601
| -0.21952
| 3.202998
| 1.239153
| 1,131.274537
| 32.882258
| 28.381866
| 28.381866
| 21.35708
| 18.083691
| 18.083691
| 15.244361
| 15.244361
| 12.496352
| 12.496352
| 9.755846
| 9.755846
| -1.86
| 5,347,057,307.383514
| 35.98438
| 14.919847
| 6.770708
| 270.191693
| 14.949918
| 5.601051
| 18.058887
| 5.783245
| 0
| 5.969305
| 14.383612
| 4.390415
| 0
| 0
| 109.470196
| 63.015698
| 23.168709
| 6.103966
| 33.723944
| 17.535795
| 0
| 0
| 28.583699
| 160.643515
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 51.729509
| 19.120475
| 28.583699
| 143.269738
| 23.801165
| 0
| 0
| 0
| 100.9
| 58.399002
| 24.596666
| 4.390415
| 24.542794
| 31.256391
| 12.841643
| 76.360256
| 26.847232
| 0
| 6.923737
| 4.736863
| 22.702481
| 0
| 38.217188
| 23.557739
| -5.36119
| -2.592886
| 0
| 20.39266
| 7.084008
| 0
| 0.815789
| 45
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 7
| 17
| 3
| 0
| 3
| 4
| 7.9279
| 174.1296
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 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
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)O
|
3,004
| 16.986665
| 16.986665
| 0.223927
| -5.427753
| 0.572362
| 470.43
| 442.206
| 470.15168
| 178
| 0
| 0.190593
| -0.789862
| 0.789862
| 0.190593
| 1.34375
| 2
| 2.625
| 31.204463
| 9.443438
| 2.750675
| -2.622163
| 2.702661
| -2.690736
| 7.42769
| -0.340969
| 2.886812
| 1.741612
| 972.977632
| 23.905413
| 18.246081
| 19.140508
| 14.60968
| 10.845079
| 12.305673
| 10.311688
| 11.464314
| 9.001404
| 9.446732
| 7.388216
| 7.663584
| -1.22
| 6,987,743.855458
| 23.922068
| 7.13916
| 2.94928
| 185.329175
| 29.088673
| 12.207933
| 17.23525
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 0
| 25.496599
| 56.594876
| 16.747887
| 13.926664
| 43.068163
| 19.389187
| 0
| 0
| 28.583699
| 63.828275
| 6.606882
| 23.801165
| 0
| 0
| 9.786823
| 4.390415
| 0
| 7.822697
| 45.760204
| 18.67787
| 28.583699
| 46.454498
| 23.801165
| 0
| 0
| 0
| 147.02
| 66.1703
| 34.154001
| 4.390415
| 18.624888
| 18.414748
| 0
| 18.22806
| 20.771212
| 0
| 4.523747
| 0
| 31.992692
| 0
| 46.559533
| 22.762186
| -6.028148
| -3.05501
| 0
| 3.535396
| 3.799993
| -5.427753
| 0.727273
| 32
| 2
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 8
| 2
| 10
| 4
| 3
| 0
| 3
| 4
| 0.7487
| 106.4171
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C
|
3,005
| 5.624427
| 5.624427
| 0.266111
| 0.266111
| 0.654216
| 135.21
| 122.106
| 135.104799
| 54
| 0
| 0.005086
| -0.327656
| 0.327656
| 0.005086
| 1.3
| 1.9
| 2.4
| 14.592882
| 10.090862
| 1.936975
| -2.024616
| 1.998311
| -2.169657
| 5.148525
| 0.738
| 1.881014
| 2.587287
| 179.179571
| 7.397341
| 6.248559
| 6.248559
| 4.787694
| 3.583169
| 3.583169
| 2.667007
| 2.667007
| 1.400502
| 1.400502
| 0.985878
| 0.985878
| -0.82
| 195.625462
| 7.288932
| 3.373794
| 2.193905
| 61.86612
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 18.90801
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 19.3864
| 0
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 6.420822
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 6.041841
| 0
| 6.420822
| 5.563451
| 0
| 25.122838
| 12.132734
| 5.733667
| 0
| 0
| 0
| 0
| 6.941557
| 0
| 10.564554
| 0.973056
| 2.020833
| 0
| 0.333333
| 10
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 1.5763
| 43.7954
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=CC=C1)N
|
3,006
| 5.505058
| 5.505058
| 0.455903
| 0.455903
| 0.776132
| 271.404
| 246.204
| 271.193614
| 108
| 0
| 0.118675
| -0.496757
| 0.496757
| 0.118675
| 1.25
| 2.15
| 3
| 16.465305
| 9.521988
| 2.525003
| -2.581101
| 2.553709
| -2.59312
| 5.451492
| 0.002738
| 2.503197
| 1.878065
| 526.149549
| 13.742276
| 12.691961
| 12.691961
| 9.743149
| 8.121212
| 8.121212
| 7.033571
| 7.033571
| 6.321523
| 6.321523
| 5.302822
| 5.302822
| -1.02
| 65,310.91183
| 12.700482
| 4.48971
| 1.604792
| 121.666594
| 9.636773
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.90801
| 68.453258
| 11.456831
| 7.109798
| 4.736863
| 0
| 0
| 4.89991
| 5.917906
| 49.981761
| 20.702226
| 29.326004
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 31.643976
| 11.835812
| 5.917906
| 43.231011
| 18.199101
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 0
| 5.41499
| 17.709259
| 45.069686
| 18.236701
| 0
| 30.146683
| 4.736863
| 5.505058
| 0
| 2.626398
| 0
| 3.670162
| 1.911512
| 7.598277
| 8.22277
| 1.261723
| 4.120768
| 0.666667
| 20
| 0
| 2
| 2
| 1
| 3
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 1
| 1
| 2
| 4
| 3.3834
| 81.369
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
|
3,007
| 12.110938
| 12.110938
| 0.151736
| -3.068009
| 0.547613
| 182.17
| 170.074
| 182.086684
| 72
| 0
| 0.329163
| -0.479716
| 0.479716
| 0.329163
| 1.583333
| 2.083333
| 2.333333
| 19.279973
| 9.953072
| 2.424478
| -2.223714
| 2.182805
| -2.538927
| 5.785403
| -0.149667
| 1.988742
| 4.294404
| 165.627075
| 9.776021
| 6.464762
| 6.464762
| 5.447412
| 3.453319
| 3.453319
| 2.538444
| 2.538444
| 1.582153
| 1.582153
| 0.703955
| 0.703955
| -0.75
| 292.345023
| 11.25
| 4.318944
| 2.384201
| 68.53057
| 16.573862
| 0
| 5.538925
| 0
| 6.425445
| 5.969305
| 0
| 13.575367
| 0
| 0
| 0
| 19.3864
| 0
| 0
| 18.681895
| 5.969305
| 0
| 0
| 11.467335
| 24.806013
| 6.544756
| 0
| 0
| 0
| 11.467335
| 8.78083
| 0
| 0
| 29.584959
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 89.34
| 17.933675
| 13.575367
| 0
| 19.3864
| 0
| 0
| 0
| 0
| 0
| 0
| 16.573862
| 24.221876
| 0
| 10.322752
| 8.383733
| 7.562124
| -1.688935
| 0
| -3.203287
| 0.151736
| 0
| 0.833333
| 12
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 5
| 0
| 0
| 0
| 0
| -0.2275
| 38.8466
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 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
|
C(CC(C(F)F)(C(=O)O)N)CN
|
3,008
| 9.467004
| 9.467004
| 0.084954
| 0.084954
| 0.498772
| 302.462
| 272.222
| 302.235814
| 122
| 0
| 0.068871
| -0.391655
| 0.391655
| 0.068871
| 1
| 1.727273
| 2.454545
| 16.250314
| 10.080685
| 2.036588
| -2.089307
| 2.229566
| -2.018827
| 5.859529
| 0.283183
| 3.006606
| 1.66678
| 547.358801
| 15.62311
| 13.827682
| 13.827682
| 10.846867
| 8.795825
| 8.795825
| 6.134041
| 6.134041
| 4.28433
| 4.28433
| 2.968856
| 2.968856
| -1.48
| 143,962.328182
| 16.88311
| 9.519513
| 5.059425
| 133.680687
| 15.407295
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 51.869489
| 30.183374
| 29.331911
| 6.606882
| 5.106527
| 16.590311
| 0
| 4.983979
| 0
| 64.897192
| 11.861545
| 29.959396
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 16.635262
| 6.606882
| 0
| 63.853762
| 24.395945
| 0
| 10.902925
| 0
| 48.05
| 0
| 5.106527
| 0
| 6.606882
| 0
| 28.698519
| 51.366573
| 0
| 12.263211
| 29.357238
| 0
| 0
| 0
| 3.218588
| 14.059635
| 3.170457
| 0
| 6.197789
| 12.666922
| 3.353274
| 0
| 0.578947
| 22
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 3
| 11
| 0
| 0
| 0
| 2
| 5.2128
| 95.3212
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCCCCCCNC1=CC(=C2C=CNC2=C1)CO
|
3,009
| 10.337901
| 10.337901
| 0.313179
| -0.678252
| 0.279016
| 306.49
| 272.218
| 306.25588
| 126
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.727273
| 1.227273
| 1.772727
| 16.365134
| 10.107206
| 1.947735
| -1.961205
| 2.059758
| -1.927584
| 5.660191
| -0.136653
| 2.498265
| 3.285022
| 326.598946
| 16.305272
| 14.304845
| 14.304845
| 10.770056
| 8.937881
| 8.937881
| 5.728027
| 5.728027
| 3.530108
| 3.530108
| 2.181894
| 2.181894
| -1.31
| 61,147.523799
| 20.69
| 17.740787
| 18.69
| 136.560098
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 69.063144
| 44.945751
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 83.973597
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 83.973597
| 36.456121
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 38.52493
| 32.104108
| 0
| 0
| 43.379858
| 5.106527
| 0
| 0
| 10.337901
| 8.517248
| 0
| -0.678252
| 0
| 26.25421
| 2.23556
| 0
| 0.65
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 15
| 0
| 0
| 0
| 0
| 6.4407
| 96.1338
| 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
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCC=CCC=CCC=CCCCCCCC(=O)O
|
3,010
| 13.544932
| 13.544932
| 0.054646
| -0.215454
| 0.404114
| 459.59
| 433.382
| 459.178062
| 168
| 0
| 0.261488
| -0.302366
| 0.302366
| 0.261488
| 1.030303
| 1.727273
| 2.454545
| 32.13346
| 9.881088
| 2.199006
| -2.299554
| 2.32112
| -2.33949
| 7.146207
| 0.259277
| 3.305621
| 1.336394
| 1,345.902871
| 22.785882
| 18.629595
| 19.446092
| 16.097357
| 11.310286
| 12.189939
| 8.479614
| 9.35263
| 6.453066
| 7.209667
| 4.669167
| 5.420425
| -3.09
| 57,812,304.008393
| 21.739874
| 9.413962
| 4.5395
| 196.210187
| 4.89991
| 5.817221
| 4.960873
| 0
| 5.559267
| 0
| 9.195232
| 9.374394
| 0
| 11.336786
| 48.037674
| 55.018944
| 42.468555
| 0
| 4.390415
| 21.870763
| 0
| 14.284583
| 0
| 26.186202
| 19.634269
| 110.302622
| 0
| 0
| 5.559267
| 4.390415
| 0
| 11.336786
| 33.918852
| 6.420822
| 12.740958
| 35.225926
| 76.541852
| 0
| 10.533977
| 0
| 37.61
| 0
| 9.184952
| 0
| 11.376488
| 6.420822
| 54.257616
| 40.179181
| 10.597538
| 42.635635
| 22.016622
| 0
| 15.196596
| 1.485993
| 20.618451
| 1.899698
| 6.555146
| -0.215454
| 17.193599
| 4.42914
| 4.670165
| 0
| 0.259259
| 33
| 0
| 4
| 0
| 1
| 1
| 2
| 2
| 4
| 5
| 0
| 6
| 5
| 0
| 1
| 1
| 5
| 5.34392
| 132.318
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3
|
3,011
| 13.560284
| 13.560284
| 0.075833
| -0.283327
| 0.294644
| 489.591
| 464.391
| 489.16864
| 178
| 0
| 0.261569
| -0.300925
| 0.300925
| 0.261569
| 0.828571
| 1.4
| 2
| 32.116932
| 9.881405
| 2.197111
| -2.30164
| 2.323433
| -2.357262
| 7.796484
| 0.242711
| 2.870516
| 1.34624
| 1,388.799282
| 24.363232
| 19.123876
| 20.018303
| 16.991204
| 11.642225
| 12.089439
| 8.719723
| 9.119723
| 6.56028
| 6.901702
| 4.703843
| 5.002403
| -3.29
| 111,038,889.706244
| 23.4518
| 10.137621
| 5.062727
| 207.508119
| 4.89991
| 11.634442
| 5.156436
| 0
| 5.559267
| 0
| 9.361637
| 13.764809
| 0
| 12.628789
| 41.971307
| 65.939853
| 26.179026
| 10.902925
| 8.78083
| 29.104819
| 0
| 14.450988
| 0
| 24.542836
| 19.634269
| 111.484658
| 0
| 0
| 5.559267
| 8.78083
| 0
| 12.628789
| 34.085257
| 6.544756
| 11.634442
| 23.968546
| 88.320483
| 0
| 16.476029
| 0
| 38.13
| 0
| 13.575367
| 0
| 17.193709
| 29.148874
| 42.631164
| 29.838573
| 34.898935
| 18.199101
| 22.512677
| 0
| 28.744834
| 4.450241
| 19.707188
| 1.012594
| 4.731276
| -0.566654
| 20.250206
| 1.671999
| 2.887205
| 0
| 0.214286
| 35
| 0
| 4
| 0
| 1
| 1
| 3
| 1
| 4
| 5
| 1
| 7
| 5
| 0
| 1
| 1
| 5
| 5.5613
| 137.751
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5N=C4S
|
3,012
| 12.031536
| 12.031536
| 0.216975
| -0.744374
| 0.3737
| 356.503
| 320.215
| 356.256274
| 146
| 0
| 0.312319
| -0.465368
| 0.465368
| 0.312319
| 1.04
| 1.6
| 2.16
| 16.562624
| 9.944033
| 2.359116
| -2.276054
| 2.227095
| -2.400799
| 5.774047
| -0.171812
| 2.618273
| 1.950982
| 369.098014
| 18.330216
| 15.841509
| 15.841509
| 12.185071
| 10.156267
| 10.156267
| 7.059085
| 7.059085
| 4.865977
| 4.865977
| 3.249356
| 3.249356
| -1.1
| 329,664.126682
| 21.941841
| 14.10962
| 9.829845
| 152.011688
| 14.580253
| 6.103966
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 71.131953
| 12.841643
| 6.420822
| 19.13167
| 24.169328
| 11.938611
| 0
| 0
| 5.917906
| 96.498385
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.362868
| 19.0628
| 5.917906
| 90.394418
| 0
| 0
| 0
| 0
| 72.83
| 12.021872
| 14.695602
| 0
| 24.966314
| 13.027704
| 12.841643
| 57.787395
| 0
| 0
| 6.923737
| 9.473726
| 10.282746
| 0
| 23.219571
| 9.21584
| 0
| -1.219906
| 0
| 13.673852
| 2.327896
| 0
| 0.9
| 25
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 1
| 5
| 14
| 0
| 1
| 1
| 1
| 4.1547
| 97.1098
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
| 10
| 0
|
CCCCCCCCCCCCCOC(=O)C1CCC(=O)OC1CO
|
3,013
| 12.300059
| 12.300059
| 0.034389
| -1.203749
| 0.753222
| 374.908
| 347.692
| 374.164872
| 140
| 0
| 0.161346
| -0.381506
| 0.381506
| 0.161346
| 1.192308
| 1.884615
| 2.576923
| 35.495705
| 9.473019
| 2.685634
| -2.571346
| 2.715301
| -2.564935
| 6.323625
| -0.156529
| 3.332226
| 1.615716
| 797.209073
| 18.6459
| 15.71866
| 16.474589
| 12.142537
| 10.014997
| 10.392961
| 9.90798
| 10.31518
| 9.226094
| 9.555682
| 7.559354
| 7.962987
| -0.93
| 1,218,911.466862
| 17.187648
| 4.911787
| 1.75272
| 159.415218
| 5.106527
| 5.601051
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 31.524434
| 74.348594
| 21.780173
| 0
| 14.695602
| 23.16743
| 0
| 0
| 40.419511
| 58.476371
| 0
| 22.757431
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 22.274068
| 9.589074
| 40.419511
| 52.87532
| 22.757431
| 0
| 0
| 0
| 54.37
| 5.601051
| 14.695602
| 0
| 40.150189
| 18.256634
| 36.288677
| 6.923737
| 0
| 6.07602
| 19.923495
| 11.60094
| 0
| 6.729435
| 24.599416
| 11.942916
| -0.565742
| 1.777377
| 0
| 8.245847
| 5.965196
| 0
| 0.727273
| 26
| 1
| 3
| 5
| 0
| 5
| 0
| 0
| 0
| 3
| 1
| 4
| 1
| 3
| 0
| 3
| 5
| 4.0368
| 99.4058
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 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
|
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O
|
3,014
| 12.024468
| 12.024468
| 0.028237
| -0.028237
| 0.791645
| 284.746
| 271.642
| 284.071641
| 100
| 0
| 0.247917
| -0.3132
| 0.3132
| 0.247917
| 1.15
| 1.9
| 2.65
| 35.495691
| 10.002163
| 2.218974
| -2.176323
| 2.281162
| -2.272793
| 6.315332
| -0.116446
| 2.584084
| 2.229963
| 694.87799
| 14.11252
| 11.006549
| 11.762478
| 9.664704
| 6.329639
| 6.707603
| 4.645087
| 5.081522
| 3.368834
| 3.603931
| 2.305497
| 2.4776
| -2.13
| 50,100.213587
| 12.881279
| 5.097713
| 2.207529
| 122.062379
| 4.89991
| 6.544756
| 0
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 41.932775
| 18.199101
| 23.197208
| 11.399071
| 4.794537
| 28.907191
| 0
| 0
| 4.992405
| 0
| 18.492338
| 64.680473
| 0
| 0
| 4.89991
| 5.687386
| 0
| 11.60094
| 25.211293
| 4.794537
| 0
| 11.126903
| 53.523341
| 5.022633
| 0
| 0
| 32.67
| 0
| 4.794537
| 0
| 12.451936
| 5.022633
| 22.525974
| 0
| 18.013949
| 42.464569
| 4.992405
| 11.60094
| 0
| 6.108366
| 18.128666
| 0.63438
| 3.51062
| -0.028237
| 15.349032
| 0
| 0.14586
| 1.762425
| 0.125
| 20
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 4
| 1
| 0
| 0
| 0
| 3
| 3.1538
| 81.81
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 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
|
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
|
3,015
| 5.684815
| 5.684815
| 0.221566
| -2.768105
| 0.717616
| 304.352
| 283.184
| 304.10105
| 108
| 0
| 0.381304
| -0.405537
| 0.405537
| 0.381304
| 1.210526
| 1.789474
| 2.263158
| 32.452992
| 10.184876
| 2.223007
| -2.204864
| 2.488299
| -2.058592
| 8.072941
| 0.215442
| 2.276126
| 2.990377
| 458.28776
| 14.466255
| 12.043548
| 13.754472
| 8.897996
| 6.341138
| 8.897176
| 4.234513
| 7.169553
| 2.144166
| 4.559747
| 1.387543
| 3.384128
| -0.55
| 10,959.548457
| 16.504201
| 7.290405
| 5.146214
| 119.5108
| 4.523747
| 5.824404
| 0
| 5.879988
| 0
| 6.718607
| 9.047494
| 4.983979
| 4.983979
| 0
| 13.847474
| 20.771212
| 29.485057
| 13.213764
| 13.571241
| 18.525463
| 0
| 9.967957
| 0
| 40.536592
| 13.213764
| 17.5847
| 0
| 5.879988
| 4.523747
| 0
| 5.879988
| 6.718607
| 23.181721
| 20.85435
| 6.923737
| 45.131187
| 6.066367
| 0
| 0
| 0
| 53.47
| 6.718607
| 0
| 0
| 5.917906
| 19.093752
| 11.518332
| 0
| 6.066367
| 34.618686
| 9.967957
| 25.378098
| 16.555022
| 5.318433
| 8.711293
| 0
| 0.83634
| 1.365993
| 1.741042
| 0
| 7.777434
| 0
| 0.666667
| 19
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 0
| 7
| 7
| 0
| 0
| 0
| 1
| 3.58472
| 79.023
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
|
3,016
| 13.054325
| 13.054325
| 0.007168
| -0.765047
| 0.698928
| 362.382
| 340.206
| 362.147786
| 140
| 0
| 0.411235
| -0.449606
| 0.449606
| 0.411235
| 0.807692
| 1.153846
| 1.423077
| 16.550454
| 9.858195
| 2.461996
| -2.239204
| 2.458182
| -2.404758
| 6.263735
| -0.117032
| 3.451121
| 1.963626
| 665.96335
| 18.844571
| 14.846831
| 14.846831
| 12.472764
| 8.926652
| 8.926652
| 6.475086
| 6.475086
| 4.458235
| 4.458235
| 3.050763
| 3.050763
| -2.64
| 1,229,040.977233
| 18.160088
| 7.309044
| 3.63418
| 150.519471
| 9.473726
| 0
| 0
| 11.56649
| 0
| 12.18648
| 20.222652
| 9.589074
| 0
| 0
| 0
| 51.366573
| 11.146209
| 24.607843
| 28.651875
| 23.75297
| 0
| 10.633577
| 11.835812
| 39.530761
| 13.213764
| 22.540288
| 0
| 0
| 10.633577
| 9.589074
| 0
| 0
| 36.966734
| 19.0628
| 11.835812
| 39.530761
| 22.540288
| 0
| 0
| 0
| 110.8
| 23.75297
| 19.178149
| 0
| 47.589864
| 0
| 25.683286
| 0
| 13.847474
| 0
| 10.633577
| 9.473726
| 9.715656
| 0
| 49.812378
| 4.906089
| 0.484279
| -1.033377
| 0
| 1.500886
| 3.614089
| 0
| 0.555556
| 26
| 2
| 8
| 3
| 0
| 3
| 0
| 0
| 0
| 6
| 2
| 8
| 6
| 2
| 0
| 2
| 3
| 1.9586
| 89.8294
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NC1=C(C(=O)C(=C(C1=O)C2CC2)NC(=O)OCC)C3CC3
|
3,017
| 11.549506
| 11.549506
| 0.120926
| -3.572731
| 0.740376
| 230.676
| 223.62
| 229.991676
| 74
| 0
| 0.285557
| -0.342157
| 0.342157
| 0.285557
| 1.428571
| 2.142857
| 2.857143
| 35.495691
| 10.287766
| 2.225064
| -2.150331
| 2.289366
| -2.17848
| 7.901741
| 0.597537
| 2.049622
| 2.727809
| 522.142859
| 10.344935
| 7.281974
| 8.854399
| 6.488
| 3.870655
| 5.688682
| 2.917245
| 4.926214
| 1.794247
| 3.437141
| 1.26002
| 2.674222
| -1.07
| 1,297.410904
| 9.483686
| 2.96349
| 1.486093
| 86.664683
| 5.316789
| 10.731103
| 0
| 0
| 10.023291
| 0
| 0
| 0
| 8.417797
| 4.397711
| 11.60094
| 25.122838
| 5.022633
| 5.687386
| 8.417797
| 33.147237
| 0
| 0
| 4.397711
| 11.819221
| 5.316789
| 23.221735
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 14.253417
| 10.023291
| 0
| 6.923737
| 27.492296
| 5.022633
| 0
| 0
| 58.53
| 10.023291
| 8.417797
| 0
| 4.895483
| 16.545639
| 0
| 6.066367
| 19.056471
| 0
| 9.7145
| 11.60094
| 26.615185
| 5.699632
| 0.120926
| 3.233444
| 0.515648
| 0.360947
| 4.629035
| 0
| 1.592358
| -3.572731
| 0.125
| 14
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 6
| 0
| 0
| 0
| 0
| 2
| 1.8726
| 55.3695
| 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
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl
|
3,018
| 15.312771
| 15.312771
| 0.031708
| -2.977004
| 0.077114
| 938.938
| 896.602
| 938.257456
| 350
| 0
| 0.134845
| -0.507967
| 0.507967
| 0.134845
| 0.314286
| 0.614286
| 0.942857
| 16.500873
| 9.558967
| 2.681858
| -2.525654
| 2.714917
| -2.568663
| 5.722886
| -0.182912
| 3.8424
| 1.295298
| 3,217.461865
| 48.705284
| 36.503568
| 36.503568
| 33.541808
| 22.347974
| 22.347974
| 18.543042
| 18.543042
| 14.720343
| 14.720343
| 12.051429
| 12.051429
| -8.72
| 5,674,587,067,987,864
| 42.621522
| 14.888617
| 5.929129
| 397.48517
| 70.752055
| 92.404176
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 117.304017
| 58.355086
| 11.835812
| 70.752055
| 0
| 0
| 0
| 0
| 47.081659
| 0
| 212.354228
| 0
| 68.994142
| 9.473726
| 0
| 68.994142
| 0
| 61.278329
| 11.202102
| 0
| 102.640975
| 145.59281
| 0
| 0
| 0
| 261.22
| 70.079706
| 51.065274
| 10.213055
| 101.63061
| 11.126903
| 12.132734
| 109.194607
| 24.265468
| 0
| 0
| 9.473726
| 13.481003
| 0
| 0
| 144.76072
| -4.102264
| -8.50403
| 33.925311
| -2.060741
| 0
| 0
| 0.142857
| 70
| 12
| 14
| 2
| 2
| 4
| 8
| 0
| 8
| 14
| 12
| 14
| 5
| 0
| 0
| 0
| 12
| 8.6402
| 250.0876
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 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
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2C3C4=C(C(C(C5=C3C(=CC(=C5)O)O2)(C6(C(C7=C(C=C(C=C7O)O)C8C(OC9=CC(=CC6=C89)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)C(=CC(=C4)O)O)O
|
3,019
| 10.969181
| 10.969181
| 0.203539
| -1.409647
| 0.183193
| 451.521
| 414.225
| 451.264213
| 182
| 0
| 0.185648
| -0.393567
| 0.393567
| 0.185648
| 0.774194
| 1.387097
| 1.967742
| 16.717724
| 9.839048
| 2.493489
| -2.471595
| 2.301613
| -2.675898
| 5.004648
| -0.312512
| 2.745907
| 1.692815
| 577.068195
| 22.869515
| 17.349686
| 17.349686
| 14.671142
| 10.667514
| 10.667514
| 8.642824
| 8.642824
| 6.342389
| 6.342389
| 4.356221
| 4.356221
| -0.52
| 6,101,887.866536
| 25.109489
| 10.60684
| 5.354401
| 180.256343
| 68.041899
| 36.623798
| 12.580053
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.262465
| 18.628438
| 24.79453
| 39.373561
| 0
| 0
| 0
| 28.668337
| 98.737646
| 13.151638
| 0
| 0
| 0
| 28.668337
| 0
| 0
| 0
| 113.052929
| 18.947452
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 247.94
| 79.978097
| 20.42611
| 0
| 12.524788
| 19.3864
| 0
| 0
| 0
| 0
| 0
| 47.615789
| 22.955752
| 0
| 0
| 40.706177
| 29.955287
| 0
| -2.852897
| -7.716749
| -0.214237
| 0
| 1
| 31
| 14
| 13
| 1
| 2
| 3
| 0
| 0
| 0
| 13
| 9
| 13
| 6
| 1
| 2
| 3
| 3
| -5.2666
| 106.9812
| 0
| 4
| 4
| 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
| 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
|
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N
|
3,020
| 11.134202
| 11.134202
| 0.018554
| -1.109693
| 0.73541
| 256.213
| 248.149
| 256.037173
| 94
| 0
| 0.339026
| -0.477539
| 0.477539
| 0.339026
| 0.789474
| 1.210526
| 1.578947
| 16.37739
| 10.07323
| 2.181988
| -1.936851
| 2.323143
| -1.954486
| 6.148372
| 0.06882
| 2.757741
| 2.513532
| 760.085166
| 13.56855
| 9.583274
| 9.583274
| 9.092224
| 5.501744
| 5.501744
| 4.076883
| 4.076883
| 2.985179
| 2.985179
| 2.157025
| 2.157025
| -2.82
| 30,751.567997
| 11.280655
| 3.843636
| 1.554998
| 106.230457
| 14.630206
| 22.292943
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 24.265468
| 12.132734
| 10.772448
| 0
| 24.21928
| 33.877099
| 0
| 0
| 0
| 0
| 0
| 47.525105
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 0
| 0
| 20.715977
| 40.815353
| 0
| 21.938489
| 0
| 87.74
| 11.938611
| 9.589074
| 0
| 22.292943
| 10.772448
| 0
| 12.132734
| 24.265468
| 0
| 0
| 14.630206
| 5.475648
| 0
| 22.268405
| 19.411047
| 0.42359
| -2.219387
| 9.474031
| 0
| 0
| 0
| 0
| 19
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 3
| 2.9824
| 67.6386
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)C(=O)O)OC3=C2C=CC=C3C(=O)O
|
3,021
| 2.188657
| 2.188657
| 1.37787
| 1.37787
| 0.494058
| 184.263
| 176.199
| 184.034671
| 62
| 0
| 0.035489
| -0.135191
| 0.135191
| 0.035489
| 0.615385
| 1.076923
| 1.615385
| 32.133503
| 10.151961
| 2.00702
| -1.876318
| 2.322944
| -1.624746
| 7.253646
| 1.840402
| 2.559015
| 2.642438
| 512.884136
| 8.673362
| 7.02705
| 7.843547
| 6.44949
| 4.312949
| 5.129445
| 3.094381
| 4.178158
| 2.284207
| 3.436025
| 1.674766
| 2.780817
| -1.34
| 2,395.238189
| 7.10087
| 2.57362
| 0.973286
| 80.435095
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 36.398202
| 12.132734
| 20.172288
| 0
| 0
| 31.509074
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 0
| 0
| 0
| 0
| 48.530937
| 0
| 20.172288
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.172288
| 0
| 11.336786
| 48.530937
| 0
| 2.756852
| 1.861667
| 0
| 2.755741
| 0
| 0
| 17.125741
| 0
| 0
| 0
| 0
| 13
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 4.0545
| 59.331
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
| 1
| 0
| 0
|
C1=CC=C2C(=C1)C3=CC=CC=C3S2
|
3,022
| 3.0625
| 3.0625
| 0.875
| 0.875
| 0.490092
| 173.835
| 171.819
| 171.852324
| 20
| 0
| 0.058789
| -0.080249
| 0.080249
| 0.058789
| 1.333333
| 1.333333
| 1.333333
| 79.934445
| 11.981555
| 1.405667
| -1.426127
| 1.830085
| -1.186985
| 9.236476
| 2.444524
| 0.918296
| 1.632993
| 2.754888
| 2.707107
| 1.463036
| 4.635029
| 1.414214
| 0.534522
| 2.77746
| 0.101015
| 2.727412
| 0
| 0
| 0
| 0
| 0.96
| 2.754888
| 3.96
| 2.96
| 2.96
| 36.474346
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.859888
| 0
| 0
| 4.239358
| 0
| 31.859888
| 0
| 0
| 0
| 0
| 4.239358
| 0
| 0
| 0
| 0
| 0
| 0
| 31.859888
| 4.239358
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.239358
| 0
| 0
| 0
| 31.859888
| 0
| 0.875
| 6.125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1.7337
| 22.721
| 0
| 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
| 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
|
C(Br)Br
|
3,023
| 12.68604
| 12.68604
| 0.077687
| -0.077687
| 0.671115
| 343.471
| 314.239
| 343.225977
| 136
| 0
| 0.251715
| -0.477632
| 0.477632
| 0.251715
| 1.2
| 1.96
| 2.68
| 16.484049
| 10.088191
| 2.133326
| -2.179073
| 2.218659
| -2.344466
| 6.059652
| 0.094968
| 2.643757
| 2.146938
| 683.695643
| 18.070703
| 15.547423
| 15.547423
| 12.189402
| 9.222395
| 9.222395
| 6.010001
| 6.010001
| 4.293156
| 4.293156
| 2.696592
| 2.696592
| -2.14
| 441,919.771893
| 19.188263
| 9.988193
| 5.426678
| 149.931842
| 14.953561
| 0
| 0
| 5.879988
| 5.90718
| 0
| 4.794537
| 4.983979
| 0
| 0
| 45.391134
| 25.576702
| 24.542104
| 17.687034
| 9.5314
| 16.810105
| 0
| 15.200677
| 0
| 33.612855
| 32.785908
| 35.895287
| 0
| 5.879988
| 10.053652
| 0
| 5.879988
| 0
| 48.576976
| 0
| 0
| 43.970844
| 30.331835
| 0
| 10.902925
| 0
| 54.46
| 0
| 4.794537
| 0
| 5.90718
| 24.595078
| 43.378837
| 0
| 6.066367
| 24.265468
| 35.971888
| 4.736863
| 5.72349
| 0
| 19.482684
| 3.873241
| 1.404664
| 0.437167
| 9.44287
| 2.033917
| 10.435299
| 0
| 0.5
| 25
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 5
| 10
| 0
| 0
| 0
| 2
| 3.4853
| 102.2672
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
|
3,024
| 11.944745
| 11.944745
| 0.268613
| -0.470841
| 0.538282
| 278.348
| 256.172
| 278.151809
| 110
| 0
| 0.338506
| -0.462078
| 0.462078
| 0.338506
| 0.85
| 1.25
| 1.6
| 16.539106
| 10.084907
| 2.180539
| -2.089386
| 2.123233
| -2.144502
| 6.026114
| 0.045212
| 2.472515
| 2.712391
| 398.857942
| 14.794682
| 12.185035
| 12.185035
| 9.701907
| 7.135411
| 7.135411
| 4.524529
| 4.524529
| 2.828987
| 2.828987
| 1.613026
| 1.613026
| -1.84
| 29,244.903073
| 16.215066
| 9.12558
| 5.034777
| 119.630959
| 9.473726
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 38.821852
| 24.974377
| 0
| 24.340667
| 19.0628
| 11.938611
| 0
| 0
| 0
| 39.530761
| 13.213764
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 25.152375
| 9.473726
| 0
| 60.246738
| 24.265468
| 0
| 0
| 0
| 52.6
| 11.938611
| 9.589074
| 0
| 11.126903
| 13.213764
| 25.683286
| 0
| 24.265468
| 13.847474
| 0
| 9.473726
| 10.276478
| 0
| 23.88949
| 0
| 0.537225
| -0.941682
| 6.591131
| 3.533412
| 4.780613
| 0
| 0.5
| 20
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 0
| 4
| 8
| 0
| 0
| 0
| 1
| 3.6004
| 76.823
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
|
3,025
| 12.47416
| 12.47416
| 0.04215
| -4.603961
| 0.348518
| 472.371
| 449.187
| 472.123888
| 176
| 0
| 0.305811
| -0.756052
| 0.756052
| 0.305811
| 1.3125
| 2.0625
| 2.78125
| 31.204721
| 10.124723
| 2.589523
| -2.346571
| 2.536743
| -2.583627
| 7.457091
| -0.229221
| 3.331908
| 1.570692
| 910.843366
| 23.043241
| 17.332968
| 18.227395
| 15.218677
| 10.241434
| 11.702027
| 7.557497
| 8.873562
| 5.100907
| 6.06852
| 3.739167
| 4.730478
| -2.38
| 15,091,552.231251
| 22.801132
| 8.867546
| 4.409918
| 182.487795
| 23.790794
| 0
| 36.933477
| 11.866734
| 13.729877
| 5.969305
| 39.098389
| 4.992405
| 0
| 0
| 13.847474
| 12.841643
| 12.841643
| 6.338535
| 42.363292
| 37.904452
| 0
| 15.533487
| 9.984809
| 76.464238
| 0
| 0
| 0
| 0
| 15.526989
| 0
| 0
| 7.822697
| 71.915142
| 37.46988
| 0
| 39.530761
| 9.984809
| 0
| 0
| 0
| 180.28
| 56.632659
| 23.842071
| 0
| 24.708378
| 12.841643
| 0
| 11.238445
| 6.923737
| 6.923737
| 20.618387
| 18.52122
| 32.612741
| 0
| 58.168498
| 5.011941
| 0
| -1.431609
| -0.939532
| -2.968638
| 3.622782
| -4.603961
| 0.705882
| 32
| 2
| 14
| 0
| 4
| 4
| 0
| 0
| 0
| 12
| 2
| 15
| 6
| 0
| 2
| 2
| 4
| -1.2948
| 103.5489
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)NC1=NC2C(C(=O)N1)N=CN2C3C(C4C(O3)OP(=O)(O4)[O-])OC(=O)CCC
|
3,026
| 12.482424
| 12.482424
| 0.03215
| -4.353961
| 0.331253
| 473.379
| 449.187
| 473.131164
| 176
| 0
| 0.474721
| -0.454492
| 0.474721
| 0.454492
| 1.3125
| 2.0625
| 2.78125
| 31.204721
| 10.124723
| 2.611203
| -2.341979
| 2.565216
| -2.583474
| 7.472357
| -0.164008
| 3.331908
| 1.570692
| 910.843366
| 23.043241
| 17.371933
| 18.266361
| 15.218677
| 10.258859
| 11.754305
| 7.57884
| 8.937588
| 5.109122
| 6.093163
| 3.747958
| 4.756851
| -2.38
| 15,091,552.231251
| 22.801132
| 8.867546
| 4.409918
| 182.487795
| 19.267047
| 0
| 30.64345
| 18.156761
| 5.90718
| 13.792002
| 39.057088
| 9.557453
| 0
| 0
| 13.847474
| 12.841643
| 12.841643
| 6.338535
| 42.363292
| 37.904452
| 0
| 15.533487
| 9.984809
| 76.464238
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 7.822697
| 76.808553
| 37.46988
| 0
| 39.530761
| 9.984809
| 0
| 0
| 0
| 177.45
| 56.632659
| 23.842071
| 0
| 24.708378
| 12.841643
| 0
| 11.238445
| 6.923737
| 6.923737
| 20.618387
| 18.52122
| 33.013852
| 0
| 56.163698
| 5.02847
| 0
| -1.384256
| -0.927186
| -2.705621
| 3.637226
| -4.353961
| 0.705882
| 32
| 3
| 14
| 0
| 4
| 4
| 0
| 0
| 0
| 11
| 3
| 15
| 6
| 0
| 2
| 2
| 4
| -0.6628
| 105.7677
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)NC1=NC2C(C(=O)N1)N=CN2C3C(C4C(O3)OP(=O)(O4)O)OC(=O)CCC
|
3,027
| 12.24079
| 12.24079
| 0.145433
| -4.554022
| 0.45563
| 468.383
| 445.199
| 468.128973
| 174
| 0
| 0.305809
| -0.756111
| 0.756111
| 0.305809
| 1.28125
| 2.0625
| 2.8125
| 31.204697
| 10.117462
| 2.528138
| -2.350135
| 2.501466
| -2.425518
| 7.454933
| -0.246095
| 3.297935
| 1.677853
| 1,061.164564
| 22.880104
| 17.50169
| 18.396117
| 15.32483
| 10.289144
| 11.749737
| 7.427083
| 8.790527
| 5.022696
| 5.989626
| 3.629222
| 4.57344
| -2.44
| 17,651,526.280085
| 22.743225
| 9.199395
| 4.523322
| 182.59466
| 28.73142
| 18.535253
| 29.313608
| 5.90718
| 7.822697
| 5.969305
| 18.721222
| 14.951936
| 0
| 0
| 13.847474
| 12.841643
| 12.841643
| 12.934202
| 37.568754
| 36.680923
| 0
| 19.519035
| 0
| 64.070561
| 11.923671
| 12.65464
| 0
| 0
| 10.2102
| 5.817863
| 0
| 7.822697
| 56.314301
| 32.675343
| 0
| 45.758662
| 12.65464
| 0
| 11.163878
| 0
| 166.82
| 38.331803
| 19.047534
| 0
| 24.752746
| 30.426343
| 0
| 17.22174
| 0
| 13.847474
| 20.268724
| 18.52122
| 34.686688
| 0
| 48.710432
| 2.695629
| 0.610125
| -0.506271
| 0
| 0.403919
| 3.425723
| -4.554022
| 0.611111
| 32
| 1
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 12
| 1
| 14
| 7
| 0
| 2
| 2
| 4
| 1.058
| 105.9902
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC
|
3,028
| 10.730617
| 10.730617
| 0.084877
| -1.162639
| 0.834381
| 221.039
| 214.991
| 219.969399
| 70
| 0
| 0.34058
| -0.494225
| 0.494225
| 0.34058
| 1.384615
| 1.923077
| 2.307692
| 35.496787
| 10.17495
| 2.174419
| -2.071743
| 2.329519
| -2.013819
| 6.364679
| 0.069332
| 2.074042
| 3.433209
| 349.48753
| 10.008072
| 6.67434
| 8.186198
| 6.074586
| 3.328751
| 4.08468
| 2.242609
| 3.05701
| 1.476784
| 2.089386
| 0.93206
| 1.396346
| -0.93
| 711.396473
| 10.15285
| 3.852472
| 1.869638
| 84.837121
| 9.84339
| 5.563451
| 5.749512
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 23.20188
| 12.132734
| 0
| 17.155064
| 14.637928
| 29.171185
| 0
| 0
| 0
| 0
| 7.109798
| 27.741452
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 18.18563
| 0
| 0
| 10.357989
| 12.132734
| 10.045267
| 0
| 0
| 46.53
| 5.969305
| 4.794537
| 0
| 21.35823
| 0
| 0
| 19.242532
| 0
| 0
| 0
| 33.04527
| 4.821019
| 11.354244
| 10.730617
| 9.110478
| -0.114198
| -1.077762
| 2.893873
| 0
| 0
| 1.337284
| 0.125
| 13
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 5
| 2
| 0
| 0
| 0
| 1
| 2.7002
| 49.9733
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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
|
COC1=C(C=CC(=C1C(=O)O)Cl)Cl
|
3,029
| 8.48037
| 8.48037
| 0.338735
| 0.338735
| 0.589627
| 172.014
| 168.99
| 170.964254
| 50
| 0
| 0.10227
| -0.192325
| 0.192325
| 0.10227
| 1.2
| 1.7
| 2
| 35.496835
| 10.223324
| 2.01052
| -1.936721
| 2.21848
| -1.760733
| 6.360444
| 1.484381
| 1.880908
| 3.342775
| 267.897848
| 7.560478
| 4.935193
| 6.447051
| 4.753219
| 2.595588
| 3.351517
| 1.708462
| 2.522862
| 1.074566
| 1.704506
| 0.604629
| 1.086589
| -0.71
| 186.209901
| 7.397643
| 2.916794
| 1.233712
| 68.795457
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 29.268247
| 12.132734
| 0
| 15.608718
| 0
| 23.20188
| 5.261892
| 0
| 0
| 0
| 0
| 33.807819
| 0
| 6.069221
| 0
| 0
| 0
| 23.20188
| 0
| 0
| 11.331113
| 5.563451
| 18.199101
| 10.045267
| 0
| 0
| 23.79
| 0
| 0
| 0
| 0
| 15.608718
| 0
| 0
| 18.199101
| 6.069221
| 0
| 28.463771
| 0
| 11.245401
| 0
| 9.276667
| 0.338735
| 0
| 6.86142
| 0
| 0
| 0
| 0
| 10
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 2.86508
| 41.177
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)Cl)C#N)Cl
|
3,030
| 10.716227
| 10.716227
| 0.175352
| -1.139347
| 0.942916
| 295.145
| 285.065
| 294.009407
| 98
| 0
| 0.07625
| -0.549805
| 0.549805
| 0.07625
| 1.052632
| 1.684211
| 2.315789
| 35.496836
| 10.100302
| 2.079218
| -2.142194
| 2.330447
| -2.242455
| 6.388083
| -0.30423
| 2.350915
| 2.355888
| 593.895001
| 13.828063
| 9.820984
| 11.332842
| 9.075387
| 5.564687
| 6.320616
| 3.927591
| 4.741991
| 2.574584
| 3.204525
| 1.70381
| 2.195746
| -1.71
| 18,978.935565
| 13.71544
| 5.954405
| 3.397617
| 120.330532
| 15.217853
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 47.467348
| 23.762553
| 18.077513
| 15.732653
| 9.901065
| 40.545958
| 0
| 0
| 0
| 6.420822
| 5.316789
| 58.073288
| 0
| 0
| 10.423316
| 11.374773
| 0
| 23.20188
| 5.969305
| 11.215359
| 0
| 5.563451
| 42.464569
| 10.045267
| 0
| 0
| 52.16
| 5.969305
| 9.901065
| 0
| 6.420822
| 26.983491
| 0
| 0
| 42.464569
| 0
| 5.316789
| 23.20188
| 0
| 12.123766
| 10.716227
| 14.712251
| 1.802609
| -1.139347
| 12.182068
| -0.175352
| 0
| 0
| 0.071429
| 19
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 5
| 4
| 0
| 0
| 0
| 2
| 3.0294
| 74.8977
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl
|
3,031
| 10.827338
| 10.827338
| 0.064241
| -0.889347
| 0.880729
| 296.153
| 285.065
| 295.016684
| 98
| 0
| 0.307396
| -0.480985
| 0.480985
| 0.307396
| 1.052632
| 1.684211
| 2.315789
| 35.496836
| 10.100302
| 2.097184
| -2.129784
| 2.330821
| -2.035557
| 6.388087
| -0.135718
| 2.350915
| 2.355888
| 593.895001
| 13.828063
| 9.859949
| 11.371807
| 9.075387
| 5.584169
| 6.340098
| 3.949321
| 4.763721
| 2.581472
| 3.211413
| 1.711231
| 2.203167
| -1.71
| 18,978.935565
| 13.71544
| 5.954405
| 3.397617
| 120.330532
| 10.423316
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 47.467348
| 23.762553
| 5.687386
| 22.153475
| 9.901065
| 40.545958
| 0
| 0
| 0
| 6.420822
| 5.316789
| 58.073288
| 0
| 0
| 5.316789
| 11.374773
| 0
| 23.20188
| 11.075833
| 11.215359
| 0
| 5.563451
| 42.464569
| 10.045267
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 6.420822
| 26.983491
| 0
| 0
| 36.398202
| 6.066367
| 5.316789
| 28.308407
| 0
| 12.148457
| 10.827338
| 12.941775
| 1.925517
| -0.889347
| 12.332723
| -0.064241
| 0
| 0
| 0.071429
| 19
| 2
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 5
| 4
| 0
| 0
| 0
| 2
| 4.3641
| 77.5265
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
|
3,032
| 12.124956
| 12.124956
| 0.055511
| -0.623516
| 0.625899
| 387.658
| 374.554
| 386.021642
| 126
| 0
| 0.27874
| -0.381655
| 0.381655
| 0.27874
| 1.166667
| 1.875
| 2.541667
| 35.497913
| 10.195988
| 2.160957
| -2.125215
| 2.207201
| -2.315704
| 6.346433
| 0.095885
| 2.495029
| 1.992738
| 811.337055
| 17.853007
| 12.237534
| 14.505321
| 11.273765
| 6.541542
| 7.675436
| 4.655467
| 5.857116
| 2.891684
| 3.756769
| 1.716055
| 2.318137
| -2.22
| 160,986.753619
| 18.123477
| 7.566242
| 4.40847
| 152.548785
| 22.100912
| 0
| 22.482763
| 0
| 5.90718
| 0
| 4.794537
| 9.967957
| 0
| 0
| 47.448122
| 17.696186
| 16.590023
| 5.820974
| 4.794537
| 52.345725
| 0
| 20.601534
| 0
| 6.544756
| 11.467335
| 57.054767
| 0
| 0
| 22.100912
| 11.635726
| 0
| 34.80282
| 15.875137
| 6.544756
| 0
| 16.051917
| 30.599011
| 15.198376
| 0
| 0
| 118.95
| 5.90718
| 4.794537
| 0
| 28.303737
| 16.590023
| 5.563451
| 0
| 18.199101
| 0
| 27.18047
| 46.270155
| 0
| 17.636186
| 19.66366
| 6.311109
| 11.703975
| -0.592814
| 5.085872
| 0
| 4.025345
| 0
| 0.071429
| 24
| 6
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 4
| 10
| 5
| 0
| 0
| 0
| 2
| 2.592
| 95.7747
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=C(NCC1=C(C=C(C=C1)Cl)Cl)NC(=O)C2=C(N=C(C(=N2)Cl)N)N
|
3,033
| 5.971502
| 5.971502
| 0.208005
| 0.208005
| 0.619326
| 318.03
| 309.966
| 315.938011
| 92
| 0
| 0.11476
| -0.084344
| 0.11476
| 0.084344
| 0.611111
| 0.944444
| 1.222222
| 35.539201
| 9.996512
| 2.090055
| -2.08707
| 2.316699
| -1.882313
| 6.585454
| 1.548094
| 2.339274
| 2.509573
| 516.247916
| 13.120956
| 9.13066
| 12.154376
| 8.575387
| 5.148663
| 6.660521
| 3.649197
| 5.471461
| 2.454776
| 3.336693
| 1.617995
| 2.306407
| -0.66
| 12,051.941518
| 13.764313
| 5.988107
| 3.211631
| 125.741843
| 0
| 4.491468
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 70.669228
| 35.392371
| 15.618371
| 0
| 0
| 51.976864
| 0
| 0
| 0
| 0
| 0
| 74.194574
| 0
| 0
| 0
| 0
| 0
| 46.40376
| 0
| 0
| 0
| 11.126903
| 53.022405
| 10.045267
| 5.573105
| 0
| 0
| 0
| 0
| 0
| 4.491468
| 10.045267
| 16.700008
| 0
| 24.265468
| 24.265468
| 0
| 46.40376
| 0.208005
| 23.669487
| 0
| 1.33315
| 2.564918
| 0
| 14.668884
| 0
| 0
| 0
| 0
| 18
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 6.1879
| 80.632
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
|
3,034
| 6.112705
| 6.112705
| 0.382377
| -1.456687
| 0.540334
| 354.491
| 345.419
| 351.914689
| 100
| 0
| 0.200859
| -0.084344
| 0.200859
| 0.084344
| 0.631579
| 0.947368
| 1.210526
| 35.582599
| 9.924889
| 2.346343
| -2.25149
| 2.454213
| -2.179473
| 6.678377
| 0.83921
| 2.328398
| 2.474117
| 494.044161
| 14.043606
| 9.585975
| 13.36562
| 8.876029
| 5.453671
| 7.343493
| 4.077728
| 7.319539
| 2.734004
| 3.89261
| 1.880875
| 2.888781
| -0.11
| 15,386.057077
| 15.282101
| 6.114692
| 3.932919
| 136.734713
| 0
| 0
| 0
| 3.792536
| 0
| 0
| 0
| 0
| 0
| 0
| 82.270168
| 35.392371
| 10.045267
| 5.917906
| 0
| 58.004699
| 0
| 0
| 0
| 9.710442
| 0
| 69.703106
| 0
| 0
| 0
| 0
| 0
| 58.004699
| 3.792536
| 0
| 0
| 17.044809
| 48.530937
| 10.045267
| 0
| 0
| 0
| 3.792536
| 0
| 0
| 5.917906
| 10.045267
| 11.126903
| 0
| 24.265468
| 24.265468
| 0
| 58.004699
| -1.456687
| 30.100125
| 0
| 1.283192
| 1.762449
| -0.382377
| 14.498854
| 0
| 0
| 0
| 0.142857
| 19
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 5
| 2
| 0
| 0
| 0
| 2
| 6.4955
| 85.037
| 0
| 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
| 0
| 0
| 0
| 0
| 2
| 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
|
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
|
3,035
| 9.683208
| 9.683208
| 0.147014
| 0.147014
| 0.864713
| 269.127
| 259.047
| 268.005785
| 88
| 0
| 0.118709
| -0.507662
| 0.507662
| 0.118709
| 0.764706
| 1.176471
| 1.588235
| 35.496783
| 10.032127
| 2.073702
| -2.073473
| 2.285404
| -1.897412
| 6.305819
| 0.462723
| 2.284028
| 2.370228
| 503.61088
| 12.413849
| 8.821565
| 10.333422
| 8.058551
| 5.008353
| 5.764282
| 3.722845
| 4.595717
| 2.463985
| 2.934179
| 1.596526
| 1.985926
| -1.38
| 6,943.4452
| 12.086867
| 4.861181
| 2.842672
| 109.048439
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 47.525105
| 16.466088
| 0
| 10.213055
| 23.20188
| 0
| 0
| 0
| 6.420822
| 0
| 57.570372
| 0
| 11.499024
| 0
| 0
| 11.499024
| 23.20188
| 10.213055
| 6.420822
| 0
| 11.126903
| 36.398202
| 10.045267
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 11.499024
| 27.592991
| 0
| 12.132734
| 24.265468
| 0
| 0
| 23.20188
| 0
| 11.70887
| 0
| 20.448487
| 1.29642
| 0.294029
| 9.600621
| 0.373796
| 0
| 0
| 0.076923
| 17
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 3.9954
| 69.0396
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
|
3,036
| 11.084157
| 11.084157
| 0.266466
| -4.175162
| 0.815212
| 305.164
| 299.116
| 303.914604
| 90
| 0
| 0.239132
| -0.224627
| 0.239132
| 0.224627
| 0.9375
| 1.4375
| 1.8125
| 35.498264
| 10.349903
| 2.202015
| -2.059034
| 2.308051
| -2.163062
| 7.896672
| 0.595769
| 2.047925
| 3.72452
| 638.737536
| 12.723615
| 7.51482
| 10.659671
| 7.031711
| 3.578984
| 7.427552
| 2.807233
| 6.683666
| 1.603407
| 4.345278
| 0.911487
| 2.973099
| -0.38
| 1,652.675241
| 13.68402
| 4.131838
| 2.843469
| 102.239269
| 0
| 4.895483
| 0
| 20.046582
| 0
| 0
| 0
| 27.113541
| 0
| 0
| 23.20188
| 12.132734
| 0
| 14.94075
| 16.835594
| 43.248462
| 0
| 0
| 10.277947
| 9.790967
| 0
| 22.178001
| 0
| 0
| 10.277947
| 0
| 0
| 23.20188
| 16.835594
| 20.046582
| 0
| 0
| 21.923701
| 10.045267
| 0
| 0
| 120.32
| 29.837549
| 16.835594
| 0
| 10.045267
| 0
| 12.132734
| 0
| 0
| 0
| 0
| 33.479827
| 44.200281
| 11.132309
| -1.072577
| 9.038035
| 0
| 0
| 1.687284
| 0
| 0
| -8.26311
| 0
| 16
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 10
| 2
| 0
| 0
| 0
| 1
| 0.2882
| 59.2084
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
|
3,037
| 11.026605
| 11.026605
| 0.167292
| -3.480301
| 0.540194
| 220.976
| 213.92
| 219.945901
| 66
| 0
| 0.528517
| -0.409428
| 0.528517
| 0.409428
| 1.363636
| 1.818182
| 2.090909
| 35.539089
| 11.155831
| 2.217135
| -2.095553
| 2.47675
| -1.884119
| 7.480765
| 0.193567
| 2.002582
| 4.102542
| 180.53108
| 8.905777
| 5.913486
| 8.319771
| 5.037823
| 2.449135
| 4.665658
| 1.325269
| 4.168676
| 0.718105
| 2.154314
| 0.264993
| 1.034023
| 0.27
| 200.258224
| 11.27
| 5.011735
| 4.665437
| 74.641253
| 4.523747
| 10.753549
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 23.20188
| 0
| 14.219595
| 0
| 18.13629
| 31.024577
| 0
| 0
| 0
| 0
| 14.219595
| 10.753549
| 0
| 0
| 0
| 0
| 0
| 31.024577
| 14.219595
| 18.13629
| 0
| 0
| 10.753549
| 0
| 0
| 0
| 44.76
| 7.822697
| 4.565048
| 0
| 4.491468
| 0
| 6.26208
| 14.219595
| 0
| 0
| 13.571241
| 23.20188
| 24.10706
| 10.334157
| 0
| 0
| 0
| 0
| 0
| 0.871914
| 0
| -1.118686
| 0.5
| 11
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 7
| 4
| 0
| 0
| 0
| 0
| 2.6804
| 42.4985
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COP(=O)(OC)OC=C(Cl)Cl
|
3,038
| 13.051493
| 13.051493
| 0.106443
| -1.320692
| 0.680119
| 469.326
| 453.198
| 468.019321
| 158
| 0
| 0.257414
| -0.547832
| 0.547832
| 0.257414
| 1.3
| 1.933333
| 2.533333
| 35.496837
| 9.95443
| 2.61867
| -2.446457
| 2.502851
| -2.71269
| 8.013154
| -0.312192
| 3.144298
| 1.62272
| 1,065.867331
| 21.955301
| 16.063947
| 18.392302
| 14.041418
| 8.966648
| 10.60223
| 7.589102
| 10.174388
| 5.240227
| 7.441699
| 3.87409
| 6.071345
| -2.23
| 4,159,133.087257
| 21.01927
| 7.176983
| 3.069591
| 185.409728
| 24.640858
| 28.433341
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 11.761885
| 34.42491
| 32.903946
| 10.310474
| 22.056413
| 24.013234
| 52.747429
| 0
| 15.373362
| 0
| 42.975789
| 0
| 39.568067
| 0
| 11.257379
| 10.423316
| 0
| 0
| 34.963765
| 50.044815
| 9.589074
| 6.923737
| 29.96571
| 22.722196
| 10.045267
| 11.257379
| 0
| 115.57
| 39.988242
| 19.490139
| 0
| 17.017627
| 15.608718
| 0
| 16.661795
| 38.970313
| 0
| 10.473452
| 27.724975
| 4.446838
| 13.790911
| 38.450181
| 18.213013
| 0.614806
| -2.159365
| 2.936126
| 0
| 5.013045
| 0
| 0.368421
| 30
| 1
| 8
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 1
| 11
| 4
| 0
| 2
| 2
| 4
| 1.86742
| 109.0492
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
|
3,039
| 13.063839
| 13.063839
| 0.118789
| -1.070692
| 0.66029
| 470.334
| 453.198
| 469.026597
| 158
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.3
| 1.933333
| 2.533333
| 35.496837
| 9.95443
| 2.638271
| -2.430851
| 2.505105
| -2.702129
| 8.01316
| -0.159395
| 3.144298
| 1.62272
| 1,065.867331
| 21.955301
| 16.102913
| 18.431267
| 14.041418
| 8.986131
| 10.621712
| 7.608304
| 10.19359
| 5.250882
| 7.452353
| 3.893054
| 6.094901
| -2.23
| 4,159,133.087257
| 21.01927
| 7.176983
| 3.069591
| 185.409728
| 19.846321
| 34.475181
| 0
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 34.42491
| 32.903946
| 10.310474
| 10.045267
| 24.013234
| 52.747429
| 0
| 15.373362
| 0
| 42.975789
| 0
| 39.568067
| 0
| 11.257379
| 5.316789
| 0
| 0
| 34.963765
| 55.151342
| 9.589074
| 6.923737
| 29.96571
| 22.722196
| 10.045267
| 11.257379
| 0
| 112.74
| 39.988242
| 19.490139
| 0
| 17.017627
| 15.608718
| 0
| 16.661795
| 38.970313
| 0
| 10.473452
| 27.724975
| 4.517602
| 13.842745
| 38.663916
| 16.286355
| 0.645416
| -1.84374
| 3.091952
| 0
| 5.10131
| 0
| 0.368421
| 30
| 2
| 8
| 0
| 2
| 2
| 1
| 1
| 2
| 6
| 2
| 11
| 4
| 0
| 2
| 2
| 4
| 3.20212
| 111.678
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
|
3,040
| 12.936735
| 12.936735
| 0.130793
| -0.136975
| 0.652719
| 309.494
| 274.214
| 309.266779
| 128
| 0
| 0.311895
| -0.463895
| 0.463895
| 0.311895
| 1
| 1.590909
| 2.181818
| 16.535297
| 9.615084
| 2.467601
| -2.428097
| 2.486341
| -2.430863
| 5.77072
| -0.163818
| 2.5965
| 1.936817
| 326.326885
| 15.838653
| 14.740555
| 14.740555
| 10.725511
| 9.622099
| 9.622099
| 7.214535
| 7.214535
| 6.074053
| 6.074053
| 4.567895
| 4.567895
| -0.57
| 114,495.270896
| 17.778715
| 8.90499
| 4.244924
| 136.331448
| 9.636773
| 6.606882
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 52.372404
| 44.690705
| 6.544756
| 5.41499
| 9.5314
| 5.969305
| 0
| 4.89991
| 11.332897
| 78.055691
| 26.241151
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.110366
| 9.5314
| 11.332897
| 78.055691
| 0
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 11.384296
| 12.524788
| 32.475912
| 51.366573
| 0
| 0
| 18.747384
| 4.736863
| 5.79165
| 0
| 15.2576
| 0
| -0.136975
| 0.716444
| 0
| 12.29781
| 7.823471
| 0
| 0.947368
| 22
| 0
| 3
| 2
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 3
| 7
| 2
| 0
| 2
| 2
| 4.4022
| 90.84
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
|
3,041
| 11.439665
| 11.439665
| 0.015084
| -0.352588
| 0.752145
| 236.231
| 224.135
| 236.09094
| 90
| 0
| 0.300316
| -0.393676
| 0.393676
| 0.300316
| 1.529412
| 2.411765
| 3.176471
| 16.526001
| 10.224404
| 2.268533
| -2.132791
| 2.287799
| -2.144422
| 5.683206
| -0.020675
| 2.94292
| 2.016013
| 590.49369
| 11.828063
| 9.036072
| 9.036072
| 8.292025
| 5.458792
| 5.458792
| 4.029408
| 4.029408
| 2.978407
| 2.978407
| 2.117709
| 2.117709
| -1.73
| 16,439.153876
| 10.42563
| 3.935096
| 1.63312
| 96.079324
| 14.827369
| 11.875078
| 5.516701
| 0
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 0
| 0
| 12.841643
| 0
| 25.365489
| 9.84339
| 11.163878
| 0
| 19.519035
| 0
| 25.173511
| 6.606882
| 23.008444
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 37.336411
| 4.736863
| 0
| 19.069544
| 17.449177
| 0
| 11.163878
| 0
| 93.03
| 0
| 4.794537
| 0
| 24.498016
| 11.163878
| 12.841643
| 6.32732
| 10.89442
| 0
| 14.951936
| 9.84339
| 7.40535
| 0
| 21.974982
| 9.021016
| 0.561429
| 0
| 0
| 4.188805
| 0.015084
| 0
| 0.5
| 17
| 2
| 7
| 0
| 1
| 1
| 0
| 2
| 2
| 6
| 2
| 7
| 2
| 0
| 1
| 1
| 3
| -0.2105
| 58.3785
| 0
| 1
| 1
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
C1CC(OC1CO)N2C=NC3=C2NC=NC3=O
|
3,042
| 9.677404
| 9.677404
| 0.183672
| -0.46145
| 0.725642
| 235.247
| 222.143
| 235.106925
| 90
| 0
| 0.167055
| -0.390255
| 0.390255
| 0.167055
| 1.470588
| 2.294118
| 3
| 16.532638
| 10.183152
| 2.322911
| -2.117767
| 2.303225
| -2.150601
| 5.806243
| -0.006321
| 2.846148
| 2.043517
| 544.619875
| 11.991199
| 9.315525
| 9.315525
| 8.164704
| 5.43088
| 5.43088
| 4.181864
| 4.181864
| 3.054045
| 3.054045
| 2.052159
| 2.052159
| -1.73
| 13,450.89775
| 10.42563
| 3.64121
| 1.546658
| 97.257693
| 15.577058
| 18.071922
| 11.46504
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 6.923737
| 6.420822
| 18.535253
| 9.84339
| 16.981741
| 0
| 19.519035
| 0
| 31.780393
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 36.833495
| 4.736863
| 0
| 19.57246
| 12.65464
| 0
| 11.163878
| 0
| 99.08
| 6.103966
| 5.106527
| 0
| 12.331868
| 23.402562
| 0
| 6.32732
| 10.89442
| 6.923737
| 14.951936
| 10.47053
| 7.415509
| 0
| 12.186353
| 9.677404
| 6.894505
| 0.347541
| 0
| 2.63828
| 1.840408
| 0
| 0.5
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 2
| 7
| 1
| 0
| 1
| 1
| 3
| 0.0768
| 59.9432
| 0
| 1
| 1
| 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
|
CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O
|
3,043
| 10.723093
| 10.723093
| 0.062778
| -0.745093
| 0.274741
| 169.136
| 162.08
| 169.037508
| 64
| 0
| 0.274277
| -0.50426
| 0.50426
| 0.274277
| 1.25
| 1.916667
| 2.416667
| 16.467083
| 10.170411
| 2.060619
| -1.998661
| 2.239754
| -2.176832
| 5.934569
| 0.070569
| 2.082629
| 3.045564
| 310.274728
| 9.137828
| 5.98194
| 5.98194
| 5.647066
| 3.112978
| 3.112978
| 2.144421
| 2.144421
| 1.339148
| 1.339148
| 0.729226
| 0.729226
| -1.75
| 497.748409
| 8.347561
| 3.100416
| 1.457309
| 67.844469
| 10.213055
| 0
| 11.499024
| 0
| 5.90718
| 0
| 10.00179
| 5.480097
| 0
| 0
| 0
| 18.199101
| 5.563451
| 0
| 20.214845
| 5.90718
| 0
| 5.480097
| 0
| 0
| 0
| 23.762553
| 0
| 11.499024
| 5.480097
| 0
| 11.499024
| 0
| 21.327488
| 0
| 0
| 10.357989
| 18.199101
| 0
| 0
| 0
| 89.79
| 11.656692
| 4.794537
| 0
| 11.312963
| 0
| 12.132734
| 11.546464
| 0
| 0
| 0
| 15.420308
| 0
| 0
| 10.723093
| 25.991585
| 1.459034
| -1.466769
| 3.459722
| 0
| 0
| 0
| 0
| 12
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 5
| 1
| 0
| 0
| 0
| 1
| 0.2168
| 39.0243
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C(=O)NO)O)O
|
3,044
| 11.507577
| 11.507577
| 0
| -4.873656
| 0.077102
| 498.496
| 490.432
| 497.906059
| 144
| 0
| 1
| -0.744019
| 1
| 0.744019
| 0.933333
| 1.433333
| 1.9
| null | null | null | null | null | null | null | null | 2.598916
| 0.000004
| 1,265.125836
| 20.949383
| 15.595712
| 22.861699
| 13.05721
| 7.078192
| 11.119434
| 5.059783
| 8.796609
| 3.30154
| 5.758207
| 2.164135
| 4.148316
| -0.36
| 891,212.621745
| 29.64
| 12.619079
| 8.291237
| 227.112526
| 9.1055
| 25.637507
| 0
| 0
| 0
| 59.114572
| 0
| 16.835594
| 10.254296
| 0
| 24.284774
| 59.37213
| 4.895483
| 20.639615
| 85.055666
| 67.2167
| 5.261892
| 0
| 4.992405
| 14.68645
| 0
| 47.525105
| 0
| 5.401253
| 59.114572
| 5.687386
| 0
| 23.979758
| 31.102356
| 20.236254
| 10.663145
| 11.126903
| 56.077058
| 0
| 12.15204
| 0
| 150.55
| 30.027221
| 25.941094
| 0
| 80.824345
| 11.761885
| 12.132734
| 36.417508
| 5.401253
| 5.161262
| 17.210278
| 5.261892
| 69.045122
| 5.10393
| 2.666883
| 12.473774
| 0.025786
| 0
| 7.405838
| 2.355728
| 0
| -9.743727
| 0
| 30
| 0
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 10
| 0
| 14
| 6
| 0
| 0
| 0
| 2
| -3.01932
| 103.8944
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
|
C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)SC#N)S(=O)(=O)[O-].[Na+].[Na+]
|
3,045
| 11.628688
| 11.628688
| 0.044058
| -4.61131
| 0.166692
| 454.532
| 444.452
| 453.94217
| 144
| 0
| 0.294692
| -0.281775
| 0.294692
| 0.281775
| 0.964286
| 1.5
| 2
| 32.241288
| 10.11943
| 2.170771
| -2.062705
| 2.275131
| -2.01626
| 8.033502
| 0.480259
| 2.598916
| 2.605917
| 1,254.525056
| 20.949383
| 13.673643
| 16.939629
| 13.05721
| 7.110008
| 11.214879
| 5.101667
| 8.922262
| 3.318678
| 5.809621
| 2.177911
| 4.189645
| -2.36
| 891,212.621745
| 21.934664
| 8.763314
| 5.57036
| 170.285727
| 0
| 15.19222
| 0
| 0
| 20.236254
| 0
| 9.1055
| 0
| 27.08989
| 0
| 24.284774
| 59.37213
| 4.895483
| 10.848648
| 25.941094
| 67.2167
| 5.261892
| 0
| 4.992405
| 14.68645
| 0
| 47.525105
| 0
| 5.401253
| 0
| 5.687386
| 0
| 23.979758
| 31.102356
| 20.236254
| 10.663145
| 11.126903
| 56.077058
| 0
| 12.15204
| 0
| 144.89
| 30.027221
| 25.941094
| 0
| 16.814289
| 16.657368
| 12.132734
| 36.417508
| 5.401253
| 0
| 22.37154
| 5.261892
| 65.354524
| 5.161515
| 3.006398
| 12.550022
| 0.241602
| 0
| 7.747026
| 2.491284
| 0
| -9.219036
| 0
| 28
| 2
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 2
| 12
| 6
| 0
| 0
| 0
| 2
| 3.65788
| 107.5972
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
|
C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)SC#N)S(=O)(=O)O
|
3,046
| 6.824159
| 6.824159
| 0.046682
| -1.374691
| 0.342678
| 380.913
| 372.849
| 377.870631
| 104
| 0
| 0.166359
| -0.368961
| 0.368961
| 0.166359
| 0.842105
| 1.263158
| 1.684211
| 35.540309
| 9.72507
| 2.889332
| -2.375104
| 2.836424
| -2.46008
| 6.653212
| 0.237344
| 2.911522
| 1.802907
| 516.422862
| 13.533016
| 9.347244
| 13.882817
| 8.775728
| 6.249145
| 8.516932
| 6.306182
| 9.581834
| 5.923294
| 10.215793
| 5.298209
| 8.434422
| 1.44
| 38,778.566438
| 12.932158
| 3.201411
| 0.985958
| 139.967998
| 4.736863
| 9.748345
| 4.333354
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 46.40376
| 30.092446
| 0
| 22.272505
| 4.736863
| 69.605639
| 0
| 0
| 23.671624
| 32.710453
| 0
| 10.064573
| 0
| 0
| 0
| 0
| 0
| 69.605639
| 26.289631
| 4.736863
| 23.671624
| 6.420822
| 10.064573
| 0
| 0
| 0
| 12.53
| 14.081699
| 0
| 0
| 24.043745
| 21.900385
| 6.420822
| 0
| 0
| 0
| 0
| 74.342502
| 4.346471
| 39.523775
| -2.17162
| 0.642284
| 0
| 0.775802
| 0
| 1.633288
| 0
| 0
| 0.833333
| 19
| 0
| 1
| 4
| 1
| 5
| 0
| 0
| 0
| 1
| 0
| 7
| 0
| 3
| 1
| 4
| 5
| 4.4814
| 77.575
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
|
3,047
| 9.392663
| 9.392663
| 0.26006
| 0.26006
| 0.796672
| 266.34
| 248.196
| 266.13068
| 102
| 0
| 0.115118
| -0.507966
| 0.507966
| 0.115118
| 0.65
| 0.95
| 1.2
| 16.256444
| 9.917269
| 2.087631
| -2.127657
| 2.320373
| -1.900017
| 6.042938
| 0.474443
| 2.47019
| 2.438615
| 572.623369
| 14.535169
| 11.66793
| 11.66793
| 9.651397
| 6.571999
| 6.571999
| 4.498449
| 4.498449
| 3.224139
| 3.224139
| 2.237319
| 2.237319
| -2.48
| 36,558.819123
| 13.940303
| 6.109872
| 2.912171
| 118.887411
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.417508
| 60.386055
| 0
| 0
| 10.213055
| 11.146209
| 0
| 0
| 0
| 13.847474
| 0
| 71.80988
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 24.974377
| 60.682977
| 0
| 11.146209
| 0
| 40.46
| 0
| 10.213055
| 0
| 11.499024
| 0
| 22.273112
| 0
| 24.265468
| 38.112943
| 12.15204
| 0
| 0
| 0
| 0
| 18.785326
| 4.286416
| 0.52012
| 14.323467
| 4.10034
| 3.984331
| 0
| 0.111111
| 20
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 2
| 4.6046
| 83.5156
| 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
| 4
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
|
3,048
| 12.22308
| 12.22308
| 0.342222
| -2.956352
| 0.712301
| 242.255
| 223.103
| 242.107181
| 90
| 0
| 0.334504
| -0.308639
| 0.334504
| 0.308639
| 1.0625
| 1.5625
| 2
| 31.191355
| 10.166822
| 2.231307
| -2.164196
| 2.506456
| -1.985467
| 7.525246
| 0.218922
| 2.219651
| 2.748341
| 349.031552
| 12.018662
| 10.10268
| 10.997107
| 7.593465
| 5.530435
| 7.258335
| 3.590167
| 5.644603
| 2.148417
| 4.204047
| 1.439043
| 3.14097
| -0.63
| 3,222.933024
| 13.435062
| 6.190668
| 4.088263
| 97.311087
| 9.047494
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 29.82892
| 26.334663
| 0
| 19.375674
| 13.612543
| 7.595762
| 0
| 0
| 0
| 26.933122
| 13.213764
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 13.213764
| 19.774453
| 6.923737
| 24.974377
| 24.265468
| 0
| 0
| 0
| 35.53
| 7.595762
| 4.565048
| 0
| 0
| 19.375674
| 5.563451
| 5.563451
| 0
| 45.03668
| 0
| 9.047494
| 22.69784
| 0
| 0
| 0
| 2.168737
| 0
| 7.911881
| 0.342222
| 6.474561
| -2.956352
| 0.5
| 16
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 4
| 6
| 0
| 0
| 0
| 1
| 3.76112
| 65.7415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOP(=O)(CC1=CC=C(C=C1)C)OCC
|
3,049
| 10.383013
| 10.383013
| 0.164919
| -1.036157
| 0.452213
| 162.141
| 152.061
| 162.052823
| 64
| 0
| 0.518063
| -0.434157
| 0.518063
| 0.434157
| 1
| 1.363636
| 1.636364
| 16.810696
| 10.863827
| 2.099734
| -2.005918
| 1.888019
| -2.141681
| 5.762677
| 0.040909
| 1.874181
| 3.489962
| 125.908069
| 8.690234
| 6.455455
| 6.455455
| 5.201907
| 3.216309
| 3.216309
| 1.468087
| 1.468087
| 0.691044
| 0.691044
| 0.362669
| 0.362669
| -1.26
| 209.908218
| 9.74
| 5.519191
| 5.197666
| 64.227641
| 14.210589
| 0
| 0
| 0
| 0
| 12.310731
| 0
| 9.589074
| 0
| 0
| 0
| 13.847474
| 0
| 13.213764
| 23.799663
| 12.310731
| 0
| 0
| 0
| 13.847474
| 13.213764
| 0
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 25.524495
| 14.210589
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 61.83
| 12.310731
| 9.589074
| 0
| 13.213764
| 0
| 0
| 0
| 13.847474
| 0
| 14.210589
| 0
| 12.602613
| 0
| 20.766026
| 0
| 0
| 0
| 0
| -2.072315
| 3.537009
| 0
| 0.666667
| 11
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 5
| 2
| 0
| 0
| 0
| 0
| 1.316
| 35.129
| 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
| 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
|
CCOC(=O)OC(=O)OCC
|
3,050
| 11.900374
| 11.900374
| 0.197315
| 0.197315
| 0.654165
| 199.298
| 178.13
| 199.168462
| 82
| 0
| 0.319569
| -0.325211
| 0.325211
| 0.319569
| 1.142857
| 1.642857
| 2.071429
| 16.170059
| 10.32342
| 2.21323
| -2.350418
| 2.034209
| -2.513262
| 5.740388
| 0.125186
| 2.202475
| 2.439818
| 183.806132
| 10.552042
| 9.49253
| 9.49253
| 6.685071
| 5.410131
| 5.410131
| 3.745188
| 3.745188
| 2.807759
| 2.807759
| 1.691864
| 1.691864
| -0.77
| 1,444.823681
| 11.305586
| 5.195357
| 2.60754
| 86.458922
| 14.699729
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 0
| 20.895146
| 39.268538
| 0
| 4.794537
| 6.031115
| 0
| 14.699729
| 0
| 13.847474
| 46.31621
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 67.047054
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 26.79
| 0
| 4.794537
| 0
| 6.031115
| 0
| 39.268538
| 0
| 0
| 23.647294
| 11.947582
| 0
| 0
| 0
| 17.988005
| 0
| 0
| 0
| 0.197315
| 0
| 9.384893
| 2.096455
| 0.9
| 14
| 0
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 4
| 2
| 0
| 1
| 1
| 1
| 0.6956
| 57.387
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
CCN(CC)C(=O)N1CCN(CC1)C
|
3,051
| 10.964817
| 10.964817
| 0.000836
| -1.240624
| 0.181917
| 393.349
| 370.165
| 393.138344
| 154
| 0
| 0.317218
| -0.480286
| 0.480286
| 0.317218
| 0.407407
| 0.592593
| 0.814815
| 16.381447
| 10.328137
| 2.186836
| -2.267365
| 1.967988
| -2.45045
| 5.728672
| -0.143156
| 2.462061
| 4.845969
| 481.261225
| 20.982763
| 14.482911
| 14.482911
| 12.488979
| 7.752472
| 7.752472
| 5.666151
| 5.666151
| 3.259247
| 3.259247
| 2.220069
| 2.220069
| -2.77
| 264,720.831109
| 24.23
| 12.561799
| 14.120625
| 153.541779
| 25.532637
| 0
| 0
| 0
| 0
| 29.846526
| 38.672415
| 0
| 0
| 0
| 0
| 0
| 26.179026
| 32.723782
| 49.505323
| 29.846526
| 0
| 14.699729
| 0
| 0
| 58.902808
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128.9817
| 23.972686
| 0
| 0
| 0
| 0
| 0
| 0
| 196.22
| 62.570308
| 23.972686
| 0
| 26.179026
| 0
| 9.799819
| 4.89991
| 0
| 0
| 0
| 25.532637
| 0
| 0
| 57.609199
| 44.115636
| 0
| -6.155979
| 0
| 0
| -2.735523
| 0
| 0.642857
| 27
| 5
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 5
| 13
| 16
| 0
| 0
| 0
| 0
| -2.6846
| 87.499
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
|
3,052
| 9.41068
| 9.41068
| 0.284153
| 0.284153
| 0.779698
| 268.356
| 248.196
| 268.14633
| 104
| 0
| 0.115118
| -0.507966
| 0.507966
| 0.115118
| 0.65
| 0.95
| 1.2
| 16.256444
| 9.910874
| 2.086574
| -2.139846
| 2.32037
| -1.910889
| 5.903595
| 0.474432
| 2.47019
| 2.521518
| 536.820278
| 14.535169
| 11.927443
| 11.927443
| 9.651397
| 6.961268
| 6.961268
| 4.757962
| 4.757962
| 3.502916
| 3.502916
| 2.508716
| 2.508716
| -2.22
| 36,558.819123
| 14.194644
| 6.286952
| 3.020902
| 119.577014
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.112943
| 59.380224
| 0
| 0
| 10.213055
| 11.146209
| 0
| 0
| 0
| 26.689118
| 0
| 59.65784
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 37.816021
| 48.530937
| 0
| 11.146209
| 0
| 40.46
| 0
| 10.213055
| 0
| 11.499024
| 0
| 23.968546
| 11.146209
| 24.265468
| 24.265468
| 13.847474
| 0
| 0
| 0
| 0
| 18.821359
| 4.821139
| 0.568305
| 14.664023
| 1.850843
| 4.274331
| 0
| 0.222222
| 20
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 2
| 4
| 0
| 0
| 0
| 2
| 4.8286
| 83.6096
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
|
3,053
| 11.4649
| 11.4649
| 0.761435
| -0.890569
| 0.864692
| 309.453
| 282.237
| 309.209264
| 122
| 0
| 0.114639
| -0.380397
| 0.380397
| 0.114639
| 0.782609
| 1.304348
| 1.826087
| 16.284035
| 9.823326
| 2.304491
| -2.315706
| 2.33666
| -2.328694
| 5.352201
| 0.063804
| 2.638022
| 1.731282
| 535.805269
| 15.959973
| 13.824784
| 13.824784
| 11.288642
| 8.847211
| 8.847211
| 6.598179
| 6.598179
| 4.964305
| 4.964305
| 3.624592
| 3.624592
| -1.64
| 275,198.417004
| 16.225987
| 7.759547
| 4.012011
| 139.321213
| 10.006437
| 5.601051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 67.084492
| 56.444459
| 0
| 0
| 5.106527
| 0
| 0
| 4.89991
| 0
| 37.705159
| 19.634269
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 29.640706
| 5.601051
| 0
| 43.231011
| 60.663671
| 0
| 0
| 0
| 23.47
| 5.601051
| 5.106527
| 0
| 0
| 0
| 30.513303
| 32.351978
| 0
| 60.663671
| 4.89991
| 0
| 0
| 0
| 2.541574
| 11.4649
| 1.090624
| 0
| 20.178951
| 5.787262
| 3.520022
| 0
| 0.428571
| 23
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 2
| 6
| 0
| 1
| 1
| 3
| 4.1886
| 95.4078
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
|
3,054
| 17.254177
| 17.254177
| 0.008919
| -2.31175
| 0.599021
| 494.531
| 462.275
| 494.21161
| 192
| 0
| 0.303155
| -0.45769
| 0.45769
| 0.303155
| 1.142857
| 1.8
| 2.4
| 19.148855
| 9.439878
| 2.775988
| -2.627466
| 2.712252
| -2.707083
| 6.011642
| -0.230896
| 2.968956
| 1.849275
| 1,052.300517
| 26.137464
| 20.599862
| 20.599862
| 16.146261
| 11.973385
| 11.973385
| 11.028873
| 11.028873
| 9.294107
| 9.294107
| 7.893149
| 7.893149
| -2.42
| 30,246,520.67439
| 25.66631
| 8.046899
| 3.223845
| 202.458757
| 14.580253
| 6.171675
| 23.659938
| 5.783245
| 0
| 11.938611
| 19.178149
| 8.78083
| 0
| 0
| 19.923495
| 49.829253
| 36.513267
| 6.103966
| 42.539232
| 23.5051
| 0
| 0
| 28.583699
| 77.426603
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 58.763962
| 28.651875
| 28.583699
| 53.881151
| 23.801165
| 0
| 0
| 0
| 106.97
| 82.241134
| 24.284676
| 8.78083
| 24.835569
| 0
| 19.923495
| 19.075777
| 13.847474
| 0
| 0
| 9.473726
| 43.469703
| 0
| 49.144613
| 11.404083
| -6.895478
| -4.765416
| 0
| 0.117622
| 6.524873
| 0
| 0.692308
| 35
| 1
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 1
| 9
| 4
| 3
| 0
| 3
| 4
| 2.9853
| 119.3178
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F
|
3,055
| 17.105846
| 17.105846
| 0.041904
| -2.153613
| 0.611154
| 478.576
| 442.288
| 478.253081
| 188
| 0
| 0.311158
| -0.457272
| 0.457272
| 0.311158
| 1.205882
| 1.852941
| 2.470588
| 19.148853
| 9.445248
| 2.726506
| -2.619338
| 2.696068
| -2.679392
| 6.011081
| -0.202053
| 2.985526
| 1.668454
| 979.995105
| 25.430357
| 20.860715
| 20.860715
| 15.569075
| 12.233021
| 12.233021
| 12.430851
| 12.430851
| 9.273179
| 9.273179
| 7.699736
| 7.699736
| -1.89
| 17,887,365.425348
| 25.210338
| 7.805991
| 3.362476
| 199.548631
| 9.84339
| 12.778557
| 17.23525
| 0
| 0
| 5.969305
| 14.383612
| 8.78083
| 0
| 0
| 19.923495
| 81.933361
| 17.250803
| 11.518957
| 33.007832
| 17.535795
| 0
| 0
| 39.916596
| 78.74929
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 47.193606
| 19.120475
| 39.916596
| 60.804888
| 23.801165
| 0
| 0
| 0
| 80.67
| 51.99449
| 19.490139
| 8.78083
| 48.423932
| 6.420822
| 0
| 18.22806
| 27.694949
| 13.847474
| 0
| 4.736863
| 37.827923
| 0
| 37.427435
| 11.302669
| -4.988331
| -2.890333
| 0
| 1.345602
| 10.141702
| 0
| 0.740741
| 34
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 1
| 7
| 3
| 3
| 0
| 3
| 4
| 4.3258
| 122.0918
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F
|
3,056
| 17.092992
| 17.092992
| 0.052384
| -2.145758
| 0.570007
| 478.576
| 442.288
| 478.253081
| 188
| 0
| 0.305718
| -0.457657
| 0.457657
| 0.305718
| 1.235294
| 1.941176
| 2.617647
| 19.148853
| 9.445249
| 2.726305
| -2.619325
| 2.695944
| -2.679367
| 6.011033
| -0.201973
| 3.034936
| 1.629545
| 943.304937
| 25.051677
| 20.482036
| 20.482036
| 15.895755
| 12.543681
| 12.543681
| 11.368955
| 11.368955
| 9.425154
| 9.425154
| 7.891459
| 7.891459
| -1.89
| 25,538,563.971259
| 25.210338
| 8.647632
| 3.522362
| 199.548631
| 9.84339
| 12.778557
| 17.23525
| 0
| 0
| 5.969305
| 14.383612
| 8.78083
| 0
| 0
| 33.268053
| 67.582971
| 23.671624
| 6.103966
| 33.007832
| 17.535795
| 0
| 0
| 34.501605
| 84.16428
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 47.193606
| 19.120475
| 34.501605
| 66.219879
| 23.801165
| 0
| 0
| 0
| 80.67
| 46.5795
| 19.490139
| 8.78083
| 54.844753
| 12.841643
| 6.420822
| 18.22806
| 6.923737
| 20.771212
| 0
| 4.736863
| 37.742755
| 0
| 37.107883
| 11.293104
| -4.21445
| -2.746866
| 0
| 3.202543
| 7.031698
| 0
| 0.740741
| 34
| 1
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 1
| 7
| 6
| 3
| 0
| 3
| 4
| 4.4699
| 122.1618
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C
|
3,057
| 13.519591
| 13.519591
| 0.068426
| -1.322343
| 0.860782
| 250.2
| 242.136
| 250.044151
| 92
| 0
| 0.338992
| -0.507052
| 0.507052
| 0.338992
| 1.055556
| 1.777778
| 2.388889
| 19.145455
| 10.016845
| 2.12838
| -2.059078
| 2.277096
| -1.97244
| 5.921126
| 0.069352
| 2.296778
| 2.575667
| 623.628576
| 13.284093
| 9.022706
| 9.022706
| 8.486071
| 5.00537
| 5.00537
| 3.661249
| 3.661249
| 2.469098
| 2.469098
| 1.598466
| 1.598466
| -2.43
| 10,477.901213
| 12.038232
| 4.444357
| 2.151301
| 100.9345
| 10.213055
| 22.947405
| 0
| 0
| 0
| 5.969305
| 0
| 13.575367
| 0
| 0
| 6.066367
| 29.82892
| 11.629819
| 0
| 23.788422
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 53.596096
| 0
| 16.876415
| 0
| 8.78083
| 5.749512
| 0
| 16.18236
| 0
| 11.634442
| 10.357989
| 36.398202
| 0
| 11.126903
| 0
| 57.53
| 23.353259
| 18.681895
| 0
| 16.690354
| 6.066367
| 18.199101
| 12.132734
| 0
| 0
| 0
| 5.106527
| 26.280336
| 0
| 10.830594
| 18.16778
| -0.015903
| -3.239672
| 6.643532
| 0
| 0
| 0
| 0
| 18
| 2
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 5
| 2
| 0
| 0
| 0
| 2
| 3.0356
| 60.4181
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O
|
3,058
| 17.247858
| 17.247858
| 0.014788
| -2.300358
| 0.54731
| 508.558
| 474.286
| 508.22726
| 198
| 0
| 0.306288
| -0.457691
| 0.457691
| 0.306288
| 1.222222
| 1.916667
| 2.555556
| 19.148856
| 9.440385
| 2.76089
| -2.627032
| 2.702375
| -2.703756
| 6.011617
| -0.228962
| 3.078443
| 1.796315
| 1,052.722382
| 26.681434
| 21.143832
| 21.143832
| 16.763546
| 12.613324
| 12.613324
| 11.15259
| 11.15259
| 9.347801
| 9.347801
| 7.607567
| 7.607567
| -2.42
| 58,572,261.213285
| 26.637622
| 8.853537
| 3.52116
| 208.823699
| 14.580253
| 6.171675
| 23.659938
| 5.783245
| 0
| 11.938611
| 19.178149
| 8.78083
| 0
| 0
| 19.923495
| 62.670896
| 30.092446
| 6.103966
| 42.539232
| 23.5051
| 0
| 0
| 22.665793
| 89.765331
| 6.606882
| 23.801165
| 0
| 0
| 0
| 8.78083
| 0
| 0
| 58.763962
| 28.651875
| 22.665793
| 66.219879
| 23.801165
| 0
| 0
| 0
| 106.97
| 76.323228
| 24.284676
| 8.78083
| 37.677213
| 6.420822
| 12.999757
| 19.075777
| 13.847474
| 0
| 0
| 9.473726
| 43.606544
| 0
| 49.623427
| 11.421189
| -6.801876
| -3.961878
| 0
| 0.783296
| 5.495964
| 0
| 0.703704
| 36
| 1
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 1
| 9
| 6
| 3
| 0
| 3
| 4
| 3.5195
| 124.0048
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C
|
3,059
| 12.55798
| 12.55798
| 0.024309
| -0.995686
| 0.188482
| 764.95
| 700.438
| 764.434692
| 306
| 0
| 0.330661
| -0.45798
| 0.45798
| 0.330661
| 0.685185
| 1.296296
| 1.888889
| 16.740891
| 9.429064
| 2.675132
| -2.635038
| 2.696813
| -2.621137
| 5.849953
| -0.335843
| 3.658706
| 0.826308
| 1,374.417685
| 38.318898
| 32.586747
| 32.586747
| 25.59003
| 20.839304
| 20.839304
| 18.737586
| 18.737586
| 15.858281
| 15.858281
| 12.782751
| 12.782751
| -1.23
| 980,956,654,694.5042
| 39.589217
| 14.857671
| 6.822363
| 318.528191
| 58.690678
| 24.918781
| 18.87008
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 13.847474
| 113.218325
| 30.753475
| 48.328816
| 63.485215
| 5.969305
| 0
| 0
| 34.501605
| 197.17934
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 123.619619
| 37.952578
| 34.501605
| 111.668545
| 11.649125
| 0
| 0
| 0
| 182.83
| 79.406828
| 30.327174
| 0
| 54.00153
| 18.442694
| 63.360499
| 0
| 19.923495
| 6.923737
| 13.847474
| 33.158041
| 42.202195
| 0
| 11.925134
| 54.978894
| 0.215207
| 1.133497
| 0
| 1.903738
| 10.391335
| 0
| 0.926829
| 54
| 5
| 13
| 4
| 4
| 8
| 0
| 0
| 0
| 13
| 5
| 13
| 7
| 4
| 3
| 7
| 8
| 3.2473
| 191.221
| 0
| 5
| 4
| 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
| 7
| 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)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
|
3,060
| 12.568397
| 12.568397
| 0.045206
| -1.012485
| 0.162215
| 780.949
| 716.437
| 780.429607
| 312
| 0
| 0.330661
| -0.45798
| 0.45798
| 0.330661
| 0.690909
| 1.290909
| 1.872727
| 16.740962
| 9.42215
| 2.705647
| -2.646608
| 2.6968
| -2.666418
| 5.850099
| -0.335924
| 3.673754
| 0.837498
| 1,409.003742
| 39.189141
| 32.904204
| 32.904204
| 26.01075
| 20.940873
| 20.940873
| 18.815636
| 18.815636
| 15.951629
| 15.951629
| 12.762329
| 12.762329
| -1.27
| 1,464,396,350,590.4775
| 40.506603
| 15.08066
| 6.950374
| 323.322425
| 63.797205
| 24.918781
| 18.87008
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 13.847474
| 106.797504
| 30.753475
| 54.432782
| 68.591742
| 5.969305
| 0
| 0
| 34.501605
| 196.862485
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 134.830113
| 37.952578
| 34.501605
| 105.247724
| 11.649125
| 0
| 0
| 0
| 203.06
| 90.925785
| 35.433702
| 0
| 61.111327
| 18.759549
| 44.098034
| 0
| 19.923495
| 13.847474
| 6.923737
| 33.158041
| 42.076093
| 0
| 11.94416
| 66.866961
| -0.891761
| 0.204182
| 0
| -1.511881
| 9.895579
| 0
| 0.926829
| 55
| 6
| 14
| 4
| 4
| 8
| 0
| 0
| 0
| 14
| 6
| 14
| 7
| 4
| 3
| 7
| 8
| 2.2181
| 192.6108
| 0
| 6
| 5
| 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
| 7
| 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)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
|
3,061
| 10.641019
| 10.641019
| 0.00625
| -0.357998
| 0.857564
| 301.386
| 278.202
| 301.167794
| 118
| 0
| 0.165449
| -0.492857
| 0.492857
| 0.165449
| 1.363636
| 2.227273
| 3.045455
| 16.535025
| 9.512264
| 2.648152
| -2.579737
| 2.631525
| -2.657434
| 5.607096
| -0.099307
| 2.876124
| 1.795147
| 645.464594
| 15.060113
| 13.210559
| 13.210559
| 10.663869
| 8.41859
| 8.41859
| 7.46316
| 7.46316
| 6.768174
| 6.768174
| 5.86046
| 5.86046
| -1.26
| 226,722.000407
| 13.203944
| 4.176806
| 1.32405
| 130.568542
| 19.480163
| 6.103966
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 56.823439
| 17.020283
| 13.213764
| 14.580253
| 0
| 0
| 4.89991
| 5.917906
| 49.348051
| 20.702226
| 23.259637
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 48.958437
| 11.835812
| 5.917906
| 30.389368
| 12.132734
| 0
| 0
| 0
| 41.93
| 0
| 5.106527
| 0
| 17.622923
| 11.959747
| 43.727067
| 11.126903
| 7.109798
| 6.066367
| 18.013949
| 9.473726
| 11.905715
| 0
| 2.523654
| 10.641019
| 2.774907
| 2.338252
| 4.83169
| 3.691054
| 1.087139
| 3.95657
| 0.666667
| 22
| 1
| 4
| 2
| 2
| 4
| 1
| 0
| 1
| 4
| 1
| 4
| 1
| 1
| 1
| 2
| 5
| 1.7251
| 82.5578
| 0
| 1
| 1
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O
|
3,062
| 13.764911
| 13.764911
| 0.031428
| -1.522459
| 0.442078
| 481.633
| 442.321
| 481.282823
| 190
| 0
| 0.306484
| -0.447738
| 0.447738
| 0.306484
| 1.114286
| 1.857143
| 2.6
| 16.562795
| 9.592775
| 2.67347
| -2.48714
| 2.521524
| -2.613372
| 5.921576
| -0.1866
| 3.094816
| 1.752329
| 959.07863
| 25.164561
| 20.85893
| 20.85893
| 16.734925
| 13.018471
| 13.018471
| 10.789277
| 10.789277
| 8.317854
| 8.317854
| 6.301944
| 6.301944
| -2.44
| 62,530,226.443145
| 25.6469
| 10.669228
| 5.096387
| 208.003291
| 20.266706
| 0
| 0
| 5.601051
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 0
| 75.751929
| 48.655655
| 18.380568
| 18.125839
| 24.538992
| 11.876485
| 0
| 5.316789
| 23.671624
| 82.64405
| 0
| 60.199367
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.940364
| 20.746759
| 23.671624
| 57.935856
| 54.635916
| 0
| 0
| 0
| 95.86
| 29.696195
| 19.802129
| 0
| 30.205654
| 30.753475
| 24.825916
| 0
| 0
| 49.407613
| 18.819461
| 4.736863
| 6.140923
| 0
| 26.871639
| 24.8089
| 0.218758
| -1.799019
| 9.663291
| 6.526512
| 8.318997
| 0
| 0.586207
| 35
| 3
| 6
| 1
| 2
| 3
| 1
| 0
| 1
| 5
| 3
| 6
| 2
| 1
| 1
| 2
| 4
| 3.7161
| 134.2033
| 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(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
|
3,063
| 14.629783
| 14.629783
| 0.164013
| -2.044999
| 0.408639
| 611.743
| 570.415
| 611.310769
| 236
| 0
| 0.280796
| -0.36088
| 0.36088
| 0.280796
| 1.155556
| 1.955556
| 2.733333
| 16.693542
| 9.719563
| 2.715802
| -2.484455
| 2.486741
| -2.711599
| 5.975872
| -0.321316
| 3.741443
| 1.116381
| 1,689.793438
| 31.249983
| 26.031849
| 26.031849
| 21.619683
| 16.339371
| 16.339371
| 14.044501
| 14.044501
| 11.249865
| 11.249865
| 8.991865
| 8.991865
| -3.73
| 25,655,722,183.837677
| 28.723882
| 10.137077
| 4.077406
| 262.235659
| 25.207114
| 12.083682
| 0
| 17.539345
| 11.818226
| 0
| 24.020384
| 0
| 0
| 0
| 56.312044
| 55.48768
| 54.487756
| 5.917906
| 24.227002
| 28.624464
| 0
| 25.000496
| 11.835812
| 81.631043
| 20.137185
| 71.418135
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 92.410513
| 31.962118
| 11.835812
| 55.7182
| 54.72778
| 0
| 10.902925
| 0
| 118.21
| 41.462705
| 19.490139
| 0
| 30.194928
| 32.351978
| 17.500974
| 21.413037
| 4.89991
| 44.17931
| 46.644294
| 4.736863
| 6.510454
| 0
| 51.404443
| 16.617958
| 2.749087
| -3.803285
| 14.482524
| 5.122215
| 4.678731
| 2.071207
| 0.514286
| 45
| 3
| 10
| 1
| 4
| 5
| 2
| 1
| 3
| 6
| 3
| 10
| 5
| 0
| 4
| 4
| 8
| 2.7172
| 166.5302
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
|
3,064
| 14.188117
| 14.188117
| 0.171241
| -2.026666
| 0.433136
| 583.689
| 546.393
| 583.279469
| 224
| 0
| 0.280215
| -0.36088
| 0.36088
| 0.280215
| 1.162791
| 1.976744
| 2.790698
| 16.692434
| 9.720105
| 2.695772
| -2.483843
| 2.470591
| -2.711443
| 5.971059
| -0.314711
| 3.699516
| 1.077421
| 1,640.791236
| 29.672633
| 24.454499
| 24.454499
| 20.676308
| 15.395995
| 15.395995
| 13.187398
| 13.187398
| 10.623171
| 10.623171
| 8.649192
| 8.649192
| -3.73
| 10,186,305,265.478508
| 26.864504
| 9.382821
| 3.855575
| 249.505775
| 25.207114
| 12.083682
| 0
| 17.539345
| 11.818226
| 0
| 24.020384
| 0
| 0
| 0
| 42.464569
| 62.411417
| 48.56985
| 5.917906
| 24.227002
| 28.624464
| 0
| 25.000496
| 5.917906
| 74.707305
| 20.137185
| 71.418135
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 92.410513
| 31.962118
| 5.917906
| 48.794463
| 54.72778
| 0
| 10.902925
| 0
| 118.21
| 29.626893
| 19.490139
| 0
| 36.112834
| 32.351978
| 17.500974
| 28.336774
| 4.89991
| 30.331835
| 46.644294
| 4.736863
| 6.24888
| 0
| 50.402231
| 16.230931
| 2.741398
| -3.311171
| 14.444942
| 5.126163
| 2.555836
| 2.060791
| 0.484848
| 43
| 3
| 10
| 1
| 4
| 5
| 2
| 1
| 3
| 6
| 3
| 10
| 4
| 0
| 4
| 4
| 8
| 2.0811
| 157.3662
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
|
3,065
| 14.328607
| 14.328607
| 0.150208
| -2.009331
| 0.526071
| 561.683
| 522.371
| 561.295119
| 218
| 0
| 0.280794
| -0.360871
| 0.360871
| 0.280794
| 1.219512
| 2
| 2.731707
| 16.693559
| 9.793989
| 2.718569
| -2.494269
| 2.485
| -2.717707
| 6.006614
| -0.323253
| 3.635785
| 1.251692
| 1,496.796897
| 29.007343
| 24.308234
| 24.308234
| 19.474724
| 14.877098
| 14.877098
| 13.124001
| 13.124001
| 10.052455
| 10.052455
| 7.971893
| 7.971893
| -3.21
| 2,298,664,605.677817
| 26.673904
| 8.894258
| 3.500237
| 239.218846
| 20.307204
| 12.083682
| 0
| 17.539345
| 11.818226
| 0
| 28.920294
| 0
| 0
| 0
| 45.903703
| 54.994417
| 42.149028
| 5.917906
| 24.227002
| 34.197569
| 0
| 25.000496
| 17.753718
| 76.718968
| 20.137185
| 41.598868
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 92.410513
| 25.541296
| 17.753718
| 51.663495
| 30.471965
| 0
| 16.476029
| 0
| 118.21
| 41.462705
| 19.490139
| 0
| 23.774106
| 25.931156
| 23.074078
| 15.849585
| 18.747384
| 33.037534
| 33.530255
| 4.736863
| 6.402218
| 0
| 50.396812
| 16.24397
| 2.784239
| -4.360387
| 4.801838
| 6.211821
| 8.323386
| 2.029436
| 0.580645
| 41
| 3
| 10
| 1
| 4
| 5
| 1
| 1
| 2
| 6
| 3
| 10
| 4
| 0
| 3
| 3
| 7
| 2.0402
| 151.8412
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
|
3,066
| 12.424064
| 12.424064
| 0.027762
| -1.66328
| 0.140907
| 586.675
| 540.307
| 586.298927
| 234
| 0
| 0.305715
| -0.465342
| 0.465342
| 0.305715
| 0.97561
| 1.682927
| 2.341463
| 16.706774
| 9.39735
| 2.752344
| -2.683103
| 2.705623
| -2.756586
| 5.711721
| -0.34249
| 3.448872
| 1.270638
| 1,027.755992
| 29.697942
| 23.709973
| 23.709973
| 19.219836
| 15.146859
| 15.146859
| 14.20168
| 14.20168
| 12.567612
| 12.567612
| 10.489288
| 10.489288
| -0.93
| 1,204,589,290.670137
| 30.111407
| 10.047924
| 4.054753
| 238.778671
| 55.062808
| 18.311899
| 6.290027
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.923737
| 50.863657
| 30.092446
| 60.667543
| 59.857345
| 5.969305
| 0
| 0
| 34.501605
| 125.43394
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 120.255181
| 19.005126
| 34.501605
| 65.214047
| 0
| 0
| 0
| 0
| 206.6
| 89.492568
| 45.646756
| 0
| 49.909225
| 25.869347
| 0
| 6.923737
| 0
| 6.923737
| 0
| 14.210589
| 16.77805
| 0
| 11.900572
| 89.656548
| -5.132632
| -1.629083
| 0
| -7.604368
| 3.19758
| 0
| 0.965517
| 41
| 8
| 12
| 4
| 2
| 6
| 0
| 0
| 0
| 12
| 8
| 12
| 4
| 4
| 2
| 6
| 6
| -1.4351
| 138.6224
| 0
| 8
| 6
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O
|
3,067
| 11.289594
| 11.289594
| 0.492961
| -2.147435
| 0.088414
| 583.596
| 542.268
| 583.28132
| 232
| 0
| 0.187378
| -0.393567
| 0.393567
| 0.187378
| 0.825
| 1.425
| 1.95
| 16.761404
| 9.813934
| 2.600754
| -2.454125
| 2.387651
| -2.664216
| 5.763474
| -0.317297
| 3.13022
| 1.958389
| 911.231514
| 30.101565
| 21.911648
| 21.911648
| 18.707869
| 12.522831
| 12.522831
| 10.03546
| 10.03546
| 7.490685
| 7.490685
| 5.170591
| 5.170591
| -1.98
| 309,841,678.95484
| 32.533499
| 12.899694
| 6.111303
| 228.528721
| 88.051129
| 66.516464
| 24.499163
| 0
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 13.971409
| 0
| 25.359571
| 59.799671
| 11.919109
| 0
| 5.316789
| 32.919479
| 98.166061
| 20.261436
| 0
| 0
| 0
| 28.251459
| 0
| 0
| 0
| 164.275088
| 18.947452
| 0
| 6.923737
| 9.984809
| 0
| 0
| 0
| 339.59
| 116.375197
| 40.852219
| 0
| 0
| 0
| 0
| 13.971409
| 0
| 0
| 15.301598
| 41.882122
| 23.167108
| 0
| 7.655945
| 86.970478
| 19.66108
| -1.006739
| -4.004916
| -16.932333
| -0.198696
| 1.438074
| 0.904762
| 40
| 17
| 19
| 1
| 2
| 3
| 0
| 0
| 0
| 15
| 13
| 19
| 9
| 1
| 2
| 3
| 3
| -8.3677
| 133.9407
| 0
| 8
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O
|
3,068
| 10.077093
| 10.077093
| 0.121111
| -0.121111
| 0.469863
| 398.675
| 352.307
| 398.354866
| 164
| 0
| 0.05773
| -0.392797
| 0.392797
| 0.05773
| 0.965517
| 1.689655
| 2.413793
| 16.265903
| 9.608067
| 2.497491
| -2.437008
| 2.591894
| -2.351784
| 5.265329
| 0.111692
| 3.03569
| 1.740187
| 638.699262
| 21.181434
| 19.954921
| 19.954921
| 13.71907
| 12.478903
| 12.478903
| 11.262461
| 11.262461
| 8.991107
| 8.991107
| 6.499597
| 6.499597
| -0.82
| 2,806,428.60353
| 22.856063
| 9.544151
| 5.091122
| 180.300619
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 76.992713
| 92.289
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 40.922427
| 99.012963
| 0
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 40.922427
| 92.908996
| 35.450289
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 23.168709
| 37.016183
| 37.677213
| 5.573105
| 0
| 65.846504
| 0
| 0
| 0
| 0
| 10.077093
| 3.634504
| 4.28639
| 0
| 19.523132
| 14.395548
| 0
| 0.785714
| 29
| 1
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 3
| 0
| 3
| 3
| 7.7209
| 125.6658
| 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
| 5
| 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
|
CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O
|
3,069
| 3.338453
| 3.338453
| 0.952407
| 0.952407
| 0.529941
| 246.313
| 232.201
| 246.115698
| 92
| 0
| 0.045641
| -0.360878
| 0.360878
| 0.045641
| 0.631579
| 1.105263
| 1.631579
| 14.680245
| 10.036442
| 2.071745
| -1.984234
| 2.244805
| -1.840341
| 5.862765
| 1.22026
| 3.050597
| 1.823912
| 779.600534
| 12.65649
| 10.480609
| 10.480609
| 9.415816
| 6.516508
| 6.516508
| 4.895771
| 4.895771
| 3.73074
| 3.73074
| 2.760924
| 2.760924
| -2.48
| 67,287.021939
| 10.443206
| 4.022777
| 1.645623
| 110.635089
| 9.967957
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 23.259637
| 40.620359
| 0
| 0
| 21.80585
| 0
| 9.967957
| 0
| 6.420822
| 0
| 72.051527
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 6.420822
| 0
| 11.126903
| 60.924624
| 0
| 21.80585
| 0
| 31.58
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 32.932753
| 0
| 0
| 70.892581
| 0
| 0
| 0
| 6.676906
| 2.625521
| 5.106841
| 0
| 16.903324
| 5.187407
| 0
| 0
| 0.058824
| 19
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 4
| 4.24
| 79.4034
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 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
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
|
3,070
| 10.80463
| 10.80463
| 0.02302
| -2.238683
| 0.600495
| 166.157
| 151.037
| 166.075881
| 62
| 0
| 0.319136
| -0.307871
| 0.319136
| 0.307871
| 1
| 1.3
| 1.5
| 31.139618
| 10.502007
| 2.035511
| -2.090305
| 2.268043
| -1.998375
| 7.32878
| 0.160835
| 1.577634
| 3.444387
| 99.560556
| 8.146264
| 6.879445
| 7.879445
| 4.519745
| 3.393178
| 4.617923
| 2.583212
| 3.554616
| 0.663855
| 1.991564
| 0.412678
| 1.238034
| 0.15
| 88.34748
| 10.15
| 4.888623
| 6.272699
| 62.669097
| 9.047494
| 0
| 0
| 0
| 0
| 8.254871
| 4.565048
| 0
| 0
| 0
| 0
| 27.694949
| 0
| 12.207933
| 13.612543
| 8.254871
| 0
| 0
| 0
| 39.902882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.254871
| 12.207933
| 13.612543
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 35.53
| 8.254871
| 4.565048
| 0
| 12.207933
| 0
| 0
| 0
| 0
| 27.694949
| 0
| 9.047494
| 20.574722
| 0
| 0
| 0
| 0
| 0
| 0
| -0.046039
| 7.302593
| -2.238683
| 1
| 10
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 2.2261
| 41.4435
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OP(=O)OC(C)C
|
3,071
| 11.390278
| 11.390278
| 0.051312
| -2.804784
| 0.623687
| 180.184
| 163.048
| 180.091531
| 68
| 0
| 0.327627
| -0.306
| 0.327627
| 0.306
| 1
| 1.272727
| 1.454545
| 31.191209
| 10.501954
| 2.193299
| -2.179779
| 2.455829
| -2.059977
| 7.525199
| 0.146217
| 1.530952
| 3.907836
| 139.764676
| 9.068914
| 7.826659
| 8.721086
| 4.833004
| 3.775742
| 5.765614
| 3.079657
| 5.043953
| 0.804588
| 2.413764
| 0.790747
| 2.372242
| 0.15
| 110.228516
| 11.15
| 4.244195
| 6.544089
| 68.618935
| 9.047494
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 0
| 27.694949
| 6.664826
| 12.207933
| 13.612543
| 7.595762
| 0
| 0
| 0
| 39.902882
| 6.664826
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 18.872758
| 13.612543
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 35.53
| 7.595762
| 4.565048
| 0
| 12.207933
| 0
| 0
| 6.664826
| 0
| 27.694949
| 0
| 9.047494
| 21.553889
| 0
| 0
| 0
| 0
| 0
| 0
| -0.102623
| 8.825741
| -2.804784
| 1
| 11
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 2.6593
| 45.9725
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OP(=O)(C)OC(C)C
|
3,072
| 12.619319
| 12.619319
| 0.312519
| -0.437722
| 0.206244
| 604.697
| 560.345
| 604.299596
| 238
| 0
| 0.337902
| -0.492688
| 0.492688
| 0.337902
| 0.55814
| 0.906977
| 1.209302
| 16.548365
| 10.15396
| 2.200044
| -2.214026
| 2.389581
| -2.323218
| 5.914444
| 0.047507
| 3.275846
| 1.363049
| 1,063.576182
| 31.191659
| 26.064486
| 26.064486
| 20.878804
| 14.274849
| 14.274849
| 9.84381
| 9.84381
| 7.18567
| 7.18567
| 4.942176
| 4.942176
| -3.9
| 2,952,598,965.100107
| 33.600293
| 17.273073
| 9.291902
| 253.16764
| 47.694723
| 0
| 22.998047
| 11.499024
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 56.617446
| 26.179026
| 66.999452
| 47.483978
| 11.938611
| 0
| 9.799819
| 0
| 19.262465
| 95.141088
| 35.392371
| 0
| 34.497071
| 28.421178
| 0
| 34.497071
| 0
| 116.879518
| 9.473726
| 0
| 39.978442
| 24.265468
| 0
| 0
| 0
| 114.46
| 11.938611
| 9.589074
| 0
| 0
| 58.837738
| 58.531003
| 42.658785
| 24.265468
| 0
| 9.799819
| 37.894904
| 42.913574
| 0
| 30.011951
| 0
| 0.683418
| 1.583319
| 6.338906
| 2.496573
| 6.101761
| 9.037163
| 0.548387
| 43
| 0
| 12
| 0
| 1
| 1
| 2
| 0
| 2
| 12
| 0
| 12
| 16
| 0
| 1
| 1
| 3
| 3.5399
| 159.492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC
|
3,073
| 13.564525
| 13.564525
| 0.194706
| -0.906984
| 0.73116
| 415.535
| 388.319
| 415.168605
| 154
| 0
| 0.302967
| -0.496768
| 0.496768
| 0.302967
| 1.137931
| 1.827586
| 2.448276
| 32.166666
| 10.053099
| 2.40404
| -2.274042
| 2.462987
| -3.061292
| 7.994207
| -0.856061
| 2.812119
| 2.055852
| 869.370915
| 20.965891
| 17.176171
| 17.992668
| 13.901086
| 9.576669
| 10.456322
| 7.256352
| 8.439748
| 4.767058
| 6.139506
| 3.273687
| 4.592162
| -2.51
| 3,020,643.091876
| 21.204925
| 9.325065
| 4.91576
| 175.324999
| 19.273545
| 5.749512
| 6.103966
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 11.761885
| 24.265468
| 29.82892
| 11.819221
| 45.231979
| 23.96271
| 29.325756
| 0
| 0
| 0
| 23.173125
| 39.194564
| 54.094388
| 0
| 5.749512
| 14.536682
| 5.687386
| 5.749512
| 11.761885
| 52.275106
| 14.325937
| 0
| 17.737127
| 53.42642
| 0
| 0
| 0
| 60.28
| 12.073272
| 9.589074
| 0
| 11.157118
| 6.544756
| 28.440589
| 11.823647
| 23.771592
| 62.626281
| 0
| 9.473726
| 10.83802
| 1.54889
| 29.416982
| -0.351704
| 1.765927
| 0.074111
| 15.39975
| -0.906984
| 2.672563
| 5.709111
| 0.363636
| 29
| 1
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 1
| 7
| 6
| 0
| 0
| 0
| 3
| 1.9514
| 113.6187
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC
|
3,074
| 13.555266
| 13.555266
| 0.208039
| -0.916243
| 0.675792
| 414.527
| 388.319
| 414.161328
| 154
| 0
| 0.302967
| -0.496768
| 0.496768
| 0.302967
| 1.137931
| 1.827586
| 2.448276
| 32.166666
| 10.053099
| 2.401856
| -2.280537
| 2.463587
| -2.447107
| 7.994207
| -0.152428
| 2.812119
| 2.055852
| 869.370915
| 20.965891
| 17.123385
| 17.939881
| 13.901086
| 9.433771
| 10.313424
| 7.102521
| 8.285917
| 4.702468
| 6.074916
| 3.238277
| 4.556752
| -2.51
| 3,020,643.091876
| 21.204925
| 9.325065
| 4.91576
| 175.324999
| 19.273545
| 5.749512
| 6.103966
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 11.761885
| 24.265468
| 43.924264
| 24.908733
| 18.047122
| 19.0628
| 29.325756
| 0
| 4.89991
| 0
| 23.173125
| 39.194564
| 54.094388
| 0
| 5.749512
| 9.636773
| 5.687386
| 5.749512
| 11.761885
| 57.175015
| 14.325937
| 0
| 17.737127
| 53.42642
| 0
| 0
| 0
| 59.08
| 12.073272
| 9.589074
| 0
| 11.157118
| 13.089513
| 21.895833
| 6.923737
| 23.771592
| 67.52619
| 0
| 9.473726
| 10.828903
| 1.542087
| 30.158231
| -0.358507
| 1.747386
| 0.052815
| 15.35678
| -0.916243
| 2.548077
| 5.540472
| 0.363636
| 29
| 0
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 0
| 7
| 6
| 0
| 0
| 0
| 3
| 3.3685
| 114.495
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
|
3,075
| 6.907243
| 6.907243
| 0.22107
| 0.22107
| 0.359812
| 161.274
| 146.154
| 161.098668
| 60
| 0
| 0.15055
| -0.378716
| 0.378716
| 0.15055
| 1.6
| 2.2
| 2.6
| 32.166576
| 10.45418
| 1.917877
| -2.069285
| 1.995397
| -2.140497
| 8.131721
| 0.409887
| 1.794104
| 2.980692
| 103.166051
| 7.983128
| 6.554132
| 7.370629
| 4.625898
| 3.242129
| 4.227728
| 2.369542
| 3.506292
| 1.007229
| 1.811033
| 0.562903
| 1.056253
| -0.22
| 116.616745
| 9.78
| 5.556176
| 7.78
| 66.472147
| 10.633577
| 0
| 5.167652
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 11.761885
| 27.060922
| 5.752854
| 0
| 0
| 16.929537
| 5.409284
| 4.89991
| 5.733667
| 6.420822
| 26.392954
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 36.460515
| 0
| 5.409284
| 6.420822
| 0
| 0
| 0
| 0
| 53.11
| 0
| 0
| 0
| 5.167652
| 0
| 18.718432
| 11.761885
| 0
| 14.095344
| 4.89991
| 11.142951
| 0
| 1.407685
| 2.125691
| 7.128313
| 5.141974
| 0.951898
| 0
| 1.094491
| 1.069722
| 4.080226
| 0.833333
| 10
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| 0.56477
| 47.5431
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CN(C)CCCSC(=N)N
|
3,076
| 12.845607
| 12.845607
| 0.002072
| -0.002072
| 0.731493
| 323.392
| 302.224
| 323.152144
| 124
| 0
| 0.195733
| -0.49628
| 0.49628
| 0.195733
| 1.083333
| 1.791667
| 2.416667
| 16.466573
| 10.031234
| 2.178426
| -2.161378
| 2.316793
| -2.140115
| 5.846108
| 0.370495
| 2.583818
| 2.370235
| 927.007093
| 17.26722
| 14.420517
| 14.420517
| 11.524076
| 7.86032
| 7.86032
| 6.11218
| 6.11218
| 4.077687
| 4.077687
| 2.911012
| 2.911012
| -2.59
| 291,547.721092
| 16.274208
| 6.494186
| 2.807133
| 140.83459
| 14.053924
| 17.092779
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 33.151815
| 17.671659
| 18.059473
| 9.154014
| 10.969244
| 0
| 4.89991
| 0
| 13.468494
| 21.205142
| 63.8148
| 0
| 17.073211
| 10.165653
| 0
| 5.749512
| 0
| 26.105051
| 6.544756
| 6.923737
| 11.126903
| 51.676258
| 0
| 22.292943
| 0
| 42.68
| 0
| 4.794537
| 0
| 5.42879
| 28.8377
| 16.876415
| 0
| 13.176165
| 62.317193
| 0
| 9.154014
| 11.708621
| 0
| 14.872727
| 0.587807
| 2.992444
| 1.336643
| 13.320918
| 0
| 2.434724
| 5.579451
| 0.25
| 24
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 3.83862
| 96.6
| 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
| 2
| 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
|
CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3
|
3,077
| 2.649835
| 2.649835
| 0.536736
| 0.536736
| 0.683287
| 255.405
| 230.205
| 255.1987
| 102
| 0
| 0.016944
| -0.302746
| 0.302746
| 0.016944
| 1.210526
| 2.105263
| 3
| 15.149355
| 9.521032
| 2.5233
| -2.581843
| 2.549747
| -2.593382
| 5.428848
| 0.002829
| 2.434132
| 1.904867
| 506.411789
| 13.035169
| 12.283712
| 12.283712
| 9.205144
| 8.008839
| 8.008839
| 7.171095
| 7.171095
| 6.269858
| 6.269858
| 5.310579
| 5.310579
| -0.82
| 37,198.406868
| 11.961573
| 4.085333
| 1.572191
| 116.553049
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.604196
| 63.244261
| 11.456831
| 0
| 0
| 0
| 0
| 4.89991
| 5.917906
| 56.905498
| 13.592428
| 34.889456
| 0
| 0
| 0
| 0
| 0
| 0
| 24.534179
| 11.835812
| 12.841643
| 48.794463
| 18.199101
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 5.41499
| 11.959747
| 50.633138
| 11.126903
| 0
| 37.07042
| 0
| 0
| 0
| 2.649835
| 0
| 5.380881
| 0.925278
| 8.066389
| 8.484842
| 3.559863
| 2.349579
| 0.666667
| 19
| 0
| 1
| 2
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 2
| 4
| 3.68322
| 79.554
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(CC3C4C2(CCCC4)CCN3C)C=C1
|
3,078
| 8.209491
| 8.209491
| 0.049383
| 0.049383
| 0.4494
| 124.23
| 116.166
| 124.001657
| 38
| 0
| 0.055493
| -0.395203
| 0.395203
| 0.055493
| 1.666667
| 2.166667
| 2.166667
| 32.12051
| 10.514902
| 1.915705
| -1.960959
| 1.925083
| -2.043203
| 7.842897
| 0.301688
| 1.650022
| 2.754185
| 27.974168
| 4.991564
| 3.333205
| 5.122059
| 2.80806
| 1.707151
| 2.856004
| 1.018972
| 2.114417
| 0.421498
| 1.496194
| 0.057735
| 0.173205
| 0.66
| 19.800269
| 6.66
| 3.836678
| 2.874592
| 48.573502
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 0
| 0
| 0
| 11.002792
| 6.606882
| 5.106527
| 25.257578
| 0
| 0
| 0
| 5.249938
| 12.359736
| 0
| 0
| 0
| 0
| 0
| 0
| 25.257578
| 22.716201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 11.85682
| 5.752854
| 0
| 0
| 0
| 0
| 25.257578
| 5.106527
| 0
| 7.762731
| 0
| 8.258873
| 0
| 0.638503
| 0
| 0
| 0.11767
| 0
| 1
| 6
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 2
| 0
| 0
| 0
| 0
| 0.2069
| 33.7128
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(CS)S)O
|
3,079
| 10.649306
| 10.649306
| 0.381944
| -0.975116
| 0.501696
| 129.115
| 122.059
| 129.042593
| 50
| 0
| 0.414513
| -0.43309
| 0.43309
| 0.414513
| 1.444444
| 2
| 2.111111
| 16.585799
| 10.129773
| 2.39352
| -2.092328
| 2.137967
| -2.316772
| 6.016817
| -0.128245
| 1.794109
| 2.813682
| 173.041921
| 7.068914
| 5.224745
| 5.224745
| 4.021674
| 2.566497
| 2.566497
| 2.353954
| 2.353954
| 1.110268
| 1.110268
| 0.546822
| 0.546822
| -1.06
| 84.323139
| 6.065945
| 1.462392
| 0.871541
| 52.17964
| 4.736863
| 0
| 5.601051
| 0
| 5.90718
| 6.09324
| 10.111326
| 4.794537
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 14.325937
| 12.00042
| 0
| 5.316789
| 0
| 19.448525
| 0
| 0
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 17.601471
| 9.5314
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 55.4
| 11.694291
| 9.589074
| 0
| 5.90718
| 0
| 0
| 13.847474
| 0
| 5.316789
| 4.736863
| 0
| 4.561343
| 0
| 20.964236
| 2.006944
| -0.975116
| -0.381944
| 0
| -0.662037
| 3.069907
| 0
| 0.6
| 9
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 0
| 1
| 1
| 1
| 0.0314
| 28.7027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1(C(=O)NC(=O)O1)C
|
3,080
| 10.818758
| 10.818758
| 0.080255
| -2.259035
| 0.712117
| 229.263
| 217.167
| 228.999622
| 72
| 0
| 0.246796
| -0.358447
| 0.358447
| 0.246796
| 1.583333
| 2.083333
| 2.416667
| 32.921137
| 10.717646
| 2.168086
| -2.149645
| 2.589153
| -2.19218
| 8.676128
| -0.117573
| 2.131899
| 3.892501
| 191.132354
| 9.612884
| 7.195562
| 9.722982
| 5.575827
| 3.143146
| 7.37198
| 1.758975
| 8.282879
| 1.07981
| 6.755273
| 0.389798
| 3.102295
| 0.39
| 366.686588
| 12.39
| 5.937905
| 4.424102
| 81.302447
| 14.364283
| 0
| 0
| 11.600717
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 11.381725
| 11.806856
| 21.267267
| 5.752854
| 13.842032
| 34.789298
| 0
| 5.316789
| 0
| 0
| 27.020121
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 17.075262
| 32.9273
| 25.648888
| 0
| 0
| 0
| 0
| 0
| 0
| 47.56
| 5.693538
| 4.794537
| 0
| 11.660033
| 0
| 0
| 25.60132
| 7.047672
| 0
| 5.316789
| 20.85435
| 9.937058
| 6.246236
| 10.818758
| 2.486334
| -2.259035
| 0.193017
| 0
| 0
| 0
| 4.549855
| 0.8
| 12
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 7
| 5
| 0
| 0
| 0
| 0
| 0.9829
| 54.8277
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC(=O)CSP(=S)(OC)OC
|
3,081
| 11.713817
| 11.713817
| 0
| -1.767841
| 0.110027
| 561.319
| 542.167
| 561.05595
| 182
| 0
| 1
| -0.548753
| 1
| 0.548753
| 0.783784
| 1.162162
| 1.486486
| null | null | null | null | null | null | null | null | 2.681728
| -0.000001
| 905.461228
| 25.292164
| 21.508205
| 29.508205
| 15.386356
| 9.051668
| 9.051668
| 6.601554
| 6.601554
| 4.330249
| 4.330249
| 3.122157
| 3.122157
| 0.02
| 6,106,788.694091
| 44.052412
| 21.795408
| 15.405352
| 299.687064
| 49.077984
| 0
| 11.499024
| 0
| 5.687386
| 118.229144
| 19.914138
| 0
| 0
| 0
| 0
| 6.066367
| 32.723782
| 60.691787
| 172.230439
| 29.564607
| 0
| 9.799819
| 0
| 6.041841
| 46.943377
| 27.810504
| 0
| 11.499024
| 148.12898
| 5.687386
| 11.499024
| 0
| 85.543729
| 19.178149
| 10.114318
| 11.605292
| 12.132734
| 0
| 0
| 0
| 228.6
| 73.253541
| 49.718577
| 0
| 135.291619
| 9.799819
| 12.132734
| 14.219595
| 0
| 0
| 0
| 9.473726
| 10.096625
| 0
| 56.844088
| 56.324098
| -0.983295
| -7.117153
| 0.438844
| 0
| -4.825198
| 2.388657
| 0.444444
| 37
| 0
| 15
| 0
| 0
| 0
| 1
| 0
| 1
| 14
| 0
| 19
| 15
| 0
| 0
| 0
| 1
| -17.7273
| 96.9824
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 4
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
COC1=C(C=C(C(=C1)C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])[N+](=O)[O-])OC.[Na+].[Na+].[Na+].[Na+]
|
3,082
| 11.758508
| 11.758508
| 0.003038
| -1.465371
| 0.188102
| 473.391
| 450.207
| 473.128173
| 182
| 0
| 0.317238
| -0.492849
| 0.492849
| 0.317238
| 0.878788
| 1.30303
| 1.666667
| 16.629
| 10.003215
| 2.338482
| -2.327808
| 2.390262
| -2.452021
| 5.735505
| -0.385624
| 2.681728
| 3.759782
| 887.176459
| 25.292164
| 17.664066
| 17.664066
| 15.386356
| 9.129599
| 9.129599
| 6.688474
| 6.688474
| 4.354893
| 4.354893
| 3.15541
| 3.15541
| -3.98
| 6,106,788.694091
| 27.054459
| 12.15759
| 8.226941
| 186.033465
| 29.899835
| 0
| 11.499024
| 0
| 5.687386
| 23.877221
| 39.092286
| 0
| 0
| 0
| 0
| 6.066367
| 6.544756
| 62.993591
| 54.001295
| 29.564607
| 0
| 9.799819
| 0
| 6.041841
| 46.943377
| 27.810504
| 0
| 11.499024
| 9.473726
| 5.687386
| 11.499024
| 0
| 105.969838
| 19.178149
| 10.114318
| 11.605292
| 12.132734
| 0
| 0
| 0
| 217.28
| 73.253541
| 39.505522
| 0
| 17.062475
| 0
| 21.932554
| 14.219595
| 0
| 0
| 0
| 19.686781
| 10.177845
| 0
| 57.88243
| 48.530078
| -0.814856
| -5.806644
| 0.702407
| 0
| -3.960198
| 2.455604
| 0.444444
| 33
| 4
| 15
| 0
| 0
| 0
| 1
| 0
| 1
| 10
| 4
| 15
| 15
| 0
| 0
| 0
| 1
| -0.4045
| 107.4976
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
COC1=C(C=C(C(=C1)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)[N+](=O)[O-])OC
|
3,083
| 11.032524
| 11.032524
| 0.034001
| -0.786965
| 0.374359
| 342.402
| 328.29
| 342.045647
| 118
| 0
| 0.435234
| -0.451192
| 0.451192
| 0.435234
| 0.909091
| 1.272727
| 1.590909
| 32.118065
| 10.247296
| 2.06532
| -2.11661
| 2.215724
| -2.127005
| 7.971067
| 0.181535
| 2.482462
| 2.906229
| 565.898749
| 16.535169
| 11.731249
| 13.520103
| 10.455927
| 5.801984
| 6.696411
| 3.606468
| 4.453681
| 2.163628
| 2.587235
| 1.26215
| 1.666352
| -2.2
| 57,665.100179
| 17.850505
| 8.948669
| 6.056944
| 137.371693
| 20.107303
| 0
| 10.335304
| 0
| 0
| 12.18648
| 0
| 9.589074
| 9.984809
| 25.257578
| 12.132734
| 12.132734
| 0
| 25.594368
| 19.0628
| 59.154135
| 0
| 0
| 9.984809
| 0
| 24.853172
| 24.265468
| 0
| 0
| 10.633577
| 20.963847
| 0
| 25.257578
| 36.741379
| 9.473726
| 0
| 0
| 34.250278
| 0
| 0
| 0
| 101.38
| 12.18648
| 9.589074
| 0
| 10.335304
| 11.374773
| 0
| 14.219595
| 24.265468
| 0
| 55.349691
| 0
| 8.791599
| 8.060415
| 29.125077
| 5.656221
| 1.068091
| 0
| 6.902591
| -1.573929
| 0
| 2.41438
| 0.166667
| 22
| 2
| 8
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 10
| 2
| 0
| 0
| 0
| 1
| 2.6148
| 91.3394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
COC(=O)N=C(NC1=CC=CC=C1NC(=NC(=O)OC)S)S
|
3,084
| 10.035833
| 10.035833
| 1.08162
| -1.08162
| 0.357
| 134.087
| 128.039
| 134.021523
| 52
| 0
| 0.517794
| -0.437183
| 0.517794
| 0.437183
| 1
| 1.333333
| 1.555556
| 16.807009
| 11.208571
| 2.074635
| -1.958591
| 1.846007
| -2.108913
| 5.760744
| 0.056801
| 1.874776
| 3.471318
| 104.126402
| 7.276021
| 5.041241
| 5.041241
| 4.201907
| 2.041241
| 2.041241
| 1.01031
| 1.01031
| 0.5
| 0.5
| 0.151375
| 0.151375
| -1.26
| 84.36491
| 7.74
| 3.706822
| 3.333472
| 51.497757
| 14.210589
| 0
| 0
| 0
| 0
| 12.310731
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 14.219595
| 23.799663
| 12.310731
| 0
| 0
| 0
| 0
| 14.219595
| 0
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 26.530326
| 14.210589
| 0
| 0
| 0
| 0
| 0
| 0
| 61.83
| 12.310731
| 9.589074
| 0
| 0
| 0
| 14.219595
| 0
| 0
| 0
| 14.210589
| 0
| 11.747778
| 0
| 20.071667
| 0
| 0
| 0
| 0
| -2.163241
| 0
| 2.17713
| 0.5
| 9
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0.5358
| 25.895
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)OC(=O)OC
|
3,085
| 12.685532
| 12.685532
| 0.061282
| -0.490372
| 0.039332
| 697.163
| 610.475
| 696.650051
| 292
| 0
| 0.305901
| -0.461471
| 0.461471
| 0.305901
| 0.489796
| 0.795918
| 1.122449
| 16.582723
| 10.037984
| 2.260287
| -2.320256
| 2.160551
| -2.491265
| 5.699526
| -0.893065
| 3.06571
| 3.985948
| 712.333637
| 36.102108
| 33.560615
| 33.560615
| 23.840866
| 21.621801
| 21.621801
| 15.759895
| 15.759895
| 10.100445
| 10.100445
| 6.821448
| 6.821448
| -1.14
| 19,976,333,820.50836
| 47.86
| 36.64421
| 36.455924
| 305.380993
| 19.063284
| 19.696395
| 6.103966
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 193.63048
| 12.841643
| 12.841643
| 20.702226
| 28.652359
| 11.938611
| 0
| 0
| 0
| 225.417733
| 40.398621
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 68.030756
| 19.0628
| 0
| 219.313766
| 0
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 25.152375
| 30.414187
| 25.683286
| 166.941362
| 0
| 14.095344
| 13.847474
| 9.473726
| 11.914472
| 0
| 25.165038
| 9.470934
| 0
| -0.409475
| 0
| 39.248979
| 5.770507
| 4.006213
| 0.953488
| 49
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 6
| 39
| 0
| 0
| 0
| 0
| 12.0331
| 208.8592
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 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
| 26
| 0
|
CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC
|
3,086
| 12.990495
| 12.990495
| 0.071212
| -0.2506
| 0.651678
| 469.582
| 434.302
| 469.257671
| 184
| 0
| 0.336968
| -0.497392
| 0.497392
| 0.336968
| 1.235294
| 2
| 2.735294
| 16.537437
| 9.71935
| 2.466696
| -2.488393
| 2.480985
| -2.51075
| 5.895606
| -0.141915
| 3.196582
| 1.448838
| 1,107.536479
| 23.982399
| 20.719761
| 20.719761
| 16.405417
| 12.087423
| 12.087423
| 9.890377
| 9.890377
| 7.725083
| 7.725083
| 5.849946
| 5.849946
| -2.71
| 64,722,611.84178
| 23.051585
| 9.150537
| 3.924087
| 200.31946
| 28.83134
| 6.606882
| 11.499024
| 0
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 0
| 45.490543
| 54.133301
| 38.200587
| 23.741989
| 16.87223
| 0
| 14.783798
| 11.835812
| 31.911188
| 54.55609
| 35.225299
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 81.41316
| 20.689085
| 11.835812
| 30.643779
| 23.967919
| 0
| 10.902925
| 0
| 76.26
| 0
| 4.794537
| 0
| 29.950925
| 18.724743
| 42.94688
| 16.643604
| 20.481676
| 25.061621
| 22.873993
| 18.947452
| 22.60198
| 0
| 21.234605
| 1.188546
| 4.32244
| 1.589253
| 4.318459
| 3.565703
| 5.078018
| 7.267662
| 0.576923
| 34
| 1
| 8
| 0
| 3
| 3
| 1
| 1
| 2
| 7
| 1
| 8
| 6
| 0
| 1
| 1
| 5
| 3.1278
| 129.1607
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC
|
3,087
| 12.592796
| 12.592796
| 0.313072
| -3.468982
| 0.780605
| 391.562
| 366.362
| 391.138819
| 140
| 0
| 0.242137
| -0.338029
| 0.338029
| 0.242137
| 1
| 1.653846
| 2.307692
| 32.233452
| 10.155396
| 2.273049
| -2.359754
| 2.48309
| -2.370275
| 7.993972
| 0.318822
| 2.602148
| 2.12005
| 910.750294
| 19.060113
| 15.800543
| 17.433536
| 12.213251
| 8.489757
| 10.746317
| 6.909984
| 10.145595
| 4.704085
| 7.645439
| 2.804608
| 4.802922
| -1.54
| 568,371.66274
| 19.227941
| 7.229292
| 3.487498
| 160.200648
| 9.799819
| 0
| 0
| 10.023291
| 0
| 0
| 0
| 12.723013
| 0
| 0
| 23.894619
| 51.350917
| 36.472908
| 16.270256
| 8.417797
| 33.159949
| 0
| 9.205126
| 0
| 27.652028
| 39.635354
| 42.464569
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.761885
| 58.400208
| 10.023291
| 0
| 6.923737
| 57.15102
| 0
| 0
| 0
| 43.86
| 10.023291
| 8.417797
| 0
| 0
| 10.937324
| 22.815012
| 9.200699
| 37.989963
| 18.199101
| 42.951635
| 0
| 26.440977
| 1.685763
| 6.995917
| 0
| 2.072617
| 0
| 14.000757
| 0
| 2.951874
| 3.768761
| 0.368421
| 26
| 0
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 0
| 7
| 5
| 0
| 0
| 0
| 3
| 3.4897
| 108.0348
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C
|
3,088
| 10.179815
| 10.179815
| 0.025463
| -0.458333
| 0.425482
| 141.13
| 134.074
| 141.053826
| 54
| 0
| 0.342122
| -0.357858
| 0.357858
| 0.342122
| 1.8
| 2.4
| 2.6
| 16.630184
| 10.680958
| 2.11031
| -1.917691
| 2.0903
| -1.974327
| 5.169806
| -0.391398
| 2.13859
| 3.173792
| 265.856822
| 7.723615
| 5.735488
| 5.735488
| 4.625898
| 2.753663
| 2.753663
| 1.979738
| 1.979738
| 1.382973
| 1.382973
| 0.65975
| 0.65975
| -1.39
| 192.473081
| 6.726144
| 2.091016
| 0.853732
| 57.453043
| 10.114318
| 6.196844
| 5.824404
| 0
| 0
| 5.817863
| 0
| 9.551078
| 0
| 0
| 0
| 4.923311
| 6.923737
| 7.047672
| 4.923311
| 5.817863
| 0
| 9.551078
| 7.047672
| 6.923737
| 0
| 22.135566
| 0
| 0
| 0
| 5.817863
| 0
| 0
| 14.474389
| 7.047672
| 17.038055
| 5.824404
| 6.196844
| 0
| 0
| 0
| 60.96
| 4.923311
| 10.114318
| 0
| 5.817863
| 5.824404
| 0
| 10.763943
| 13.971409
| 0
| 4.983979
| 0
| 1.430556
| 0
| 13.480185
| 10.179815
| 0
| 0.670556
| 0
| 1.24537
| 1.715278
| 1.611574
| 0.4
| 10
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 0
| 5
| 1
| 0
| 0
| 0
| 1
| 0.63672
| 34.5994
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(N1C)[N+](=O)[O-]
|
3,089
| 12.968154
| 12.968154
| 0.075012
| 0.075012
| 0.596574
| 398.548
| 360.244
| 398.289306
| 162
| 0
| 0.319722
| -0.377772
| 0.377772
| 0.319722
| 0.678571
| 1.035714
| 1.357143
| 16.480813
| 10.258231
| 2.257906
| -2.359665
| 2.089458
| -2.525748
| 5.755559
| 0.038257
| 2.757433
| 1.954915
| 423.122039
| 20.192024
| 17.735556
| 17.735556
| 13.668234
| 10.901412
| 10.901412
| 7.445193
| 7.445193
| 5.307255
| 5.307255
| 3.454828
| 3.454828
| -1.54
| 2,091,325.682407
| 22.746028
| 12.827463
| 7.127431
| 169.250958
| 29.073365
| 0
| 0
| 0
| 0
| 12.062229
| 0
| 9.589074
| 0
| 0
| 26.689118
| 12.841643
| 52.358051
| 26.427528
| 19.0628
| 12.062229
| 0
| 19.599639
| 0
| 39.530761
| 78.785579
| 0
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 110.447447
| 9.473726
| 0
| 39.530761
| 0
| 0
| 0
| 0
| 65.56
| 0
| 9.589074
| 0
| 12.062229
| 65.696066
| 38.772799
| 0
| 0
| 19.599639
| 13.847474
| 9.473726
| 10.741718
| 0
| 33.519045
| 0
| 0
| 0
| 0.150024
| 4.03095
| 11.891596
| 0
| 0.9
| 28
| 0
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 8
| 9
| 0
| 2
| 2
| 2
| 2.095
| 108.538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
|
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2
|
3,090
| 10.948426
| 10.948426
| 0.016759
| -0.940463
| 0.603
| 225.16
| 218.104
| 225.03857
| 84
| 0
| 0.279475
| -0.365583
| 0.365583
| 0.279475
| 1.25
| 1.8125
| 2.1875
| 16.633354
| 10.053207
| 2.227396
| -2.020328
| 2.269874
| -2.137342
| 5.956921
| -0.394089
| 2.159859
| 3.572755
| 461.442304
| 12.455665
| 8.167719
| 8.167719
| 7.341112
| 4.07501
| 4.07501
| 3.015927
| 3.015927
| 2.038014
| 2.038014
| 1.235083
| 1.235083
| -2.51
| 2,479.518362
| 11.564129
| 3.927522
| 1.945948
| 88.968652
| 5.733667
| 0
| 0
| 5.90718
| 11.374773
| 0
| 25.023174
| 0
| 0
| 0
| 0
| 6.923737
| 11.629819
| 21.476441
| 14.641159
| 17.281952
| 0
| 0
| 5.733667
| 6.923737
| 0
| 43.488274
| 0
| 0
| 5.733667
| 11.374773
| 0
| 0
| 15.753802
| 0
| 27.152374
| 15.92144
| 12.132734
| 0
| 0
| 0
| 129.37
| 27.128574
| 25.023174
| 0
| 11.126903
| 0
| 12.132734
| 6.923737
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 30.425971
| 21.094953
| 3.730658
| -0.940463
| 1.714722
| 0
| 1.307492
| 0
| 0.125
| 16
| 2
| 8
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 1
| 8
| 3
| 0
| 0
| 0
| 1
| 0.91032
| 53.0057
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
|
3,091
| 11.43013
| 11.43013
| 0.17596
| -0.187858
| 0.321866
| 314.466
| 280.194
| 314.24571
| 130
| 0
| 0.305403
| -0.462044
| 0.462044
| 0.305403
| 0.590909
| 0.954545
| 1.318182
| 16.573904
| 10.122567
| 2.049468
| -2.06339
| 2.064786
| -2.132751
| 5.69634
| -0.151957
| 2.509404
| 3.320704
| 248.260721
| 16.468409
| 14.532488
| 14.532488
| 10.701907
| 9.015167
| 9.015167
| 5.769367
| 5.769367
| 3.578341
| 3.578341
| 2.201124
| 2.201124
| -1.06
| 57,558.193481
| 20.94
| 16.312922
| 15.331143
| 135.493402
| 9.473726
| 13.213764
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 65.214047
| 12.841643
| 12.841643
| 0
| 19.0628
| 11.938611
| 0
| 0
| 0
| 90.897334
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.152375
| 19.0628
| 0
| 90.897334
| 0
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 25.152375
| 12.841643
| 25.683286
| 38.52493
| 0
| 0
| 13.847474
| 9.473726
| 10.080798
| 0
| 22.86026
| 0
| 0
| -0.375717
| 0
| 12.081226
| 4.686766
| 0
| 0.888889
| 22
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 4
| 15
| 0
| 0
| 0
| 0
| 4.7938
| 88.67
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCCCC(=O)OCCOC(=O)CCCCCCC
|
3,092
| 3.56719
| 3.56719
| 1.237188
| 1.237188
| 0.407053
| 241.463
| 206.183
| 241.27695
| 104
| 0
| -0.004892
| -0.316733
| 0.316733
| 0.004892
| 0.470588
| 0.823529
| 1.235294
| 14.838356
| 10.110677
| 1.916153
| -2.044247
| 2.049874
| -2.160086
| 4.50937
| 0.543343
| 2.349851
| 2.846262
| 108.693586
| 12.606602
| 12.399495
| 12.399495
| 8.414214
| 8.12132
| 8.12132
| 5.285534
| 5.285534
| 3.414214
| 3.414214
| 2.18566
| 2.18566
| -0.04
| 6,072.014358
| 16.96
| 15.96
| 15.96
| 109.763245
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 78.055691
| 25.931156
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 90.897334
| 13.089513
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 13.089513
| 0
| 0
| 90.897334
| 0
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 0
| 0
| 90.139372
| 0
| 0
| 19.164263
| 0
| 0
| 0
| 0
| 3.56719
| 0
| 0
| 0
| 16.89878
| 7.03403
| 0
| 1
| 17
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 14
| 0
| 0
| 0
| 0
| 5.297
| 79.6217
| 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
| 12
| 0
|
CCCCCCCCNCCCCCCCC
|
3,093
| 11.279156
| 11.279156
| 0.10931
| 0.10931
| 0.66405
| 377.484
| 350.268
| 377.199094
| 146
| 0
| 0.130229
| -0.506945
| 0.506945
| 0.130229
| 1.035714
| 1.785714
| 2.5
| 16.476041
| 9.850461
| 2.265186
| -2.305399
| 2.46418
| -2.355092
| 6.054086
| 0.404497
| 2.669499
| 2.035682
| 1,057.634996
| 19.999271
| 17.089619
| 17.089619
| 13.455927
| 9.71293
| 9.71293
| 7.681614
| 7.681614
| 5.794075
| 5.794075
| 4.647229
| 4.647229
| -2.72
| 2,324,012.301544
| 18.634409
| 7.0249
| 2.796801
| 165.655054
| 19.897042
| 17.248535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 61.401346
| 23.210585
| 19.605819
| 14.580253
| 10.772448
| 0
| 5.316789
| 0
| 39.275715
| 14.219595
| 53.088557
| 0
| 28.375438
| 14.790515
| 0
| 17.248535
| 0
| 25.367963
| 6.420822
| 6.923737
| 36.57967
| 36.398202
| 0
| 21.899351
| 0
| 50.72
| 0
| 5.106527
| 0
| 6.041841
| 11.791353
| 50.9461
| 5.563451
| 14.219595
| 24.265468
| 38.220734
| 9.473726
| 11.236638
| 0
| 0
| 16.754045
| 5.133092
| 1.896949
| 12.710684
| 0.920316
| 6.344467
| 3.337142
| 0.333333
| 28
| 2
| 4
| 0
| 1
| 1
| 3
| 0
| 3
| 4
| 2
| 4
| 3
| 0
| 0
| 0
| 4
| 5.13322
| 113.6065
| 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
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
|
3,094
| 12.849109
| 12.849109
| 0.086376
| -1.787489
| 0.158212
| 608.549
| 576.293
| 608.17412
| 234
| 0
| 0.228728
| -0.506892
| 0.506892
| 0.228728
| 0.767442
| 1.465116
| 2.162791
| 16.730391
| 9.983954
| 2.470518
| -2.419755
| 2.386544
| -2.612758
| 5.732894
| -0.31825
| 2.970967
| 1.360713
| 1,458.40832
| 31.162043
| 22.880158
| 22.880158
| 20.387157
| 13.250515
| 13.250515
| 10.324321
| 10.324321
| 7.400634
| 7.400634
| 4.923101
| 4.923101
| -3.51
| 2,630,332,649.490788
| 30.931725
| 12.236751
| 5.991093
| 243.145137
| 68.953685
| 71.310735
| 23.217841
| 6.290027
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 25.122838
| 23.762553
| 19.820646
| 68.953685
| 0
| 0
| 0
| 0
| 68.335522
| 13.71668
| 46.62153
| 0
| 45.645445
| 14.902516
| 0
| 22.998047
| 0
| 115.980683
| 14.210589
| 0
| 6.923737
| 45.609891
| 0
| 22.647398
| 0
| 238.2
| 79.196969
| 45.646756
| 0
| 34.332482
| 5.563451
| 6.066367
| 38.299003
| 6.066367
| 0
| 0
| 28.101466
| 32.908473
| 0
| 12.849109
| 82.135177
| -0.52876
| -0.596869
| 7.814493
| -15.07876
| 0.948038
| 1.382431
| 0.464286
| 43
| 8
| 15
| 1
| 3
| 4
| 1
| 0
| 1
| 15
| 8
| 15
| 7
| 0
| 2
| 2
| 5
| -1.1381
| 142.5344
| 0
| 6
| 6
| 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
| 5
| 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
| 0
| 0
|
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=O)C4=C(C=C(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
|
3,095
| 12.180559
| 12.180559
| 0.09338
| -0.454167
| 0.813092
| 244.246
| 232.15
| 244.073559
| 92
| 0
| 0.200106
| -0.507185
| 0.507185
| 0.200106
| 1
| 1.666667
| 2.333333
| 16.474174
| 10.01141
| 2.181542
| -2.08262
| 2.318325
| -2.022803
| 6.121
| 0.102853
| 2.386867
| 2.503404
| 590.097905
| 13.120956
| 9.752376
| 9.752376
| 8.647066
| 5.335077
| 5.335077
| 3.702713
| 3.702713
| 2.612219
| 2.612219
| 1.681007
| 1.681007
| -2.49
| 13,502.50505
| 11.97988
| 4.791515
| 2.000488
| 104.081916
| 14.949918
| 5.749512
| 11.499024
| 5.783245
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 24.265468
| 0
| 18.236701
| 19.744455
| 5.783245
| 0
| 0
| 0
| 0
| 7.109798
| 53.591472
| 0
| 17.248535
| 4.736863
| 0
| 17.248535
| 0
| 23.106097
| 0
| 0
| 15.92144
| 42.464569
| 0
| 0
| 0
| 66.76
| 5.783245
| 15.007592
| 0
| 28.375438
| 0
| 0
| 25.308899
| 24.265468
| 0
| 0
| 4.736863
| 4.937182
| 0
| 12.180559
| 19.50988
| 0.233244
| -0.584496
| 10.81758
| 0
| 0
| 1.40605
| 0.071429
| 18
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 2
| 4
| 3
| 0
| 0
| 0
| 2
| 2.3374
| 66.1981
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC(=C1O)C(=O)C2=CC=CC=C2O
|
3,096
| 12.304742
| 12.304742
| 0
| -4.987234
| 0.034025
| 670.885
| 602.341
| 670.45495
| 262
| 0
| 1
| -0.756254
| 1
| 0.756254
| 0.555556
| 0.866667
| 1.2
| null | null | null | null | null | null | null | null | 2.984035
| 0
| 703.134279
| 32.566575
| 29.542719
| 32.437146
| 21.280206
| 18.315089
| 19.810534
| 12.544484
| 13.739794
| 8.120807
| 8.596167
| 5.370567
| 5.725217
| 0.05
| 1,687,835,964.924016
| 47.167223
| 35.359445
| 38.378529
| 298.362441
| 23.784296
| 6.606882
| 6.103966
| 0
| 7.822697
| 41.495897
| 14.154123
| 0
| 0
| 0
| 167.947193
| 12.841643
| 12.841643
| 6.606882
| 67.495705
| 19.761308
| 0
| 0
| 0
| 199.734446
| 13.213764
| 0
| 0
| 0
| 34.450698
| 0
| 0
| 7.822697
| 36.149752
| 28.151596
| 0
| 193.63048
| 0
| 0
| 0
| 0
| 122.19
| 32.472156
| 19.047534
| 0
| 49.005811
| 6.420822
| 38.52493
| 121.995611
| 0
| 0
| 18.371222
| 14.367138
| 25.990318
| 0
| 44.44086
| 0
| 0
| -0.909439
| 0
| 30.849456
| 3.588262
| -4.987234
| 0.942857
| 45
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 10
| 34
| 0
| 0
| 0
| 0
| 6.8853
| 177.2403
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 0
|
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+]
|
3,097
| 12.320367
| 12.320367
| 0.219321
| -4.737234
| 0.040173
| 648.903
| 579.351
| 648.473006
| 262
| 0
| 0.469212
| -0.461628
| 0.469212
| 0.461628
| 0.5
| 0.818182
| 1.159091
| 31.204464
| 10.044321
| 2.224543
| -2.181358
| 2.355156
| -2.290677
| 7.458316
| -0.160869
| 2.984035
| 3.939089
| 696.215881
| 32.566575
| 28.581684
| 29.476111
| 21.280206
| 18.332514
| 19.862811
| 12.566505
| 13.805858
| 8.125837
| 8.611258
| 5.373472
| 5.73393
| -0.95
| 1,687,835,964.924016
| 43.05
| 32.009071
| 33.933322
| 269.949041
| 19.260549
| 6.606882
| 6.103966
| 0
| 0
| 19.761308
| 14.112822
| 4.565048
| 0
| 0
| 167.947193
| 12.841643
| 12.841643
| 6.606882
| 37.938419
| 19.761308
| 0
| 0
| 0
| 199.734446
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 41.043164
| 28.151596
| 0
| 193.63048
| 0
| 0
| 0
| 0
| 119.36
| 32.472156
| 14.154123
| 0
| 19.448525
| 6.420822
| 32.104108
| 128.416432
| 0
| 0
| 18.371222
| 19.260549
| 26.260726
| 0
| 42.590475
| 0
| 0
| -0.873406
| 0
| 31.049165
| 3.682497
| -4.737234
| 0.942857
| 44
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 9
| 34
| 0
| 0
| 0
| 0
| 10.5133
| 179.4591
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 0
|
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
|
3,098
| 6.08338
| 6.08338
| 0.016065
| 0.016065
| 0.78455
| 255.361
| 234.193
| 255.162314
| 100
| 0
| 0.107596
| -0.36746
| 0.36746
| 0.107596
| 0.842105
| 1.315789
| 1.736842
| 16.486879
| 10.014799
| 2.133641
| -2.199226
| 2.249334
| -2.195247
| 5.293299
| 0.068702
| 2.451171
| 2.144606
| 427.635443
| 13.501789
| 11.620528
| 11.620528
| 9.270857
| 6.63375
| 6.63375
| 4.875474
| 4.875474
| 3.027662
| 3.027662
| 1.993693
| 1.993693
| -1.64
| 26,276.551334
| 13.783864
| 7.073267
| 4.194495
| 115.186587
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.663671
| 25.222247
| 6.544756
| 6.606882
| 4.736863
| 0
| 0
| 4.89991
| 0
| 6.103966
| 27.246982
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 32.146892
| 4.736863
| 0
| 17.230869
| 60.663671
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 0
| 13.151638
| 11.126903
| 0
| 12.132734
| 67.52619
| 4.736863
| 6.08338
| 0
| 2.131991
| 0
| 2.402697
| 0
| 20.764257
| 0.016065
| 1.650419
| 4.117859
| 0.294118
| 19
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 2
| 6
| 0
| 0
| 0
| 2
| 3.3542
| 79.233
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
|
3,099
| 2.266481
| 2.266481
| 0.102763
| 0.102763
| 0.499807
| 279.1
| 271.036
| 278.966525
| 62
| 0
| 0.358786
| -0.061322
| 0.358786
| 0.061322
| 0.615385
| 1.076923
| 1.615385
| 126.921407
| 10.068819
| 2.312872
| -1.91043
| 2.205406
| -3.60586
| 5.636876
| -0.589445
| 2.559015
| 2.320728
| 416.686585
| 8.673362
| 6.996767
| 9.154265
| 6.44949
| 4.282665
| 6.440163
| 3.054184
| 5.91794
| 2.241486
| 5.285033
| 1.633743
| 4.556354
| -0.83
| 2,395.238189
| 7.562358
| 2.839771
| 1.103873
| 87.868381
| 0
| 0
| 0
| 7.140365
| 0
| 21.205101
| 0
| 0
| 0
| 0
| 24.265468
| 24.265468
| 11.126903
| 0
| 21.205101
| 0
| 0
| 0
| 0
| 0
| 0
| 55.671301
| 0
| 11.126903
| 21.205101
| 0
| 0
| 0
| 0
| 0
| 7.140365
| 0
| 48.530937
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 0
| 21.205101
| 0
| 0
| 11.126903
| 7.140365
| 0
| 48.530937
| 0
| 3.143519
| 0.102763
| 0
| 0
| 2.927593
| 0
| 17.552793
| 0
| 0
| 0
| 0
| 13
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| -0.2046
| 49.272
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2
|
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