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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,600
| 11.757215
| 11.757215
| 0.583339
| -2.335876
| 0.795266
| 331.576
| 298.312
| 331.233141
| 128
| 0
| 0.222725
| -0.427085
| 0.427085
| 0.222725
| 0.913043
| 1.565217
| 2.26087
| 28.351648
| 10.001451
| 2.412707
| -2.371345
| 2.37614
| -2.526893
| 6.862641
| 0.227947
| 2.638022
| 1.644534
| 453.969295
| 15.959973
| 14.550917
| 15.550917
| 11.288642
| 9.791699
| 12.023369
| 7.631069
| 11.373426
| 6.035167
| 10.412213
| 4.646257
| 8.644758
| -0.643117
| 275,198.417004
| 17.188721
| 8.453315
| 4.460266
| 142.587314
| 9.695579
| 0
| 0
| 8.317393
| 0
| 0
| 0
| 0
| 0
| 0
| 68.856765
| 55.668736
| 0
| 0
| 4.795669
| 13.504119
| 0
| 4.89991
| 0
| 69.372671
| 19.634269
| 30.331835
| 0
| 0
| 5.186726
| 0
| 0
| 0
| 37.647242
| 0
| 0
| 57.787395
| 30.331835
| 11.585276
| 0
| 0
| 23.47
| 8.317393
| 4.795669
| 0
| 0
| 5.54118
| 6.044096
| 82.608389
| 0
| 0
| 35.231745
| 0
| 0
| 0
| 14.372477
| 1.282911
| 0.583339
| 0
| 11.746108
| 11.810998
| 3.734487
| -2.335876
| 0.7
| 23
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 3
| 6
| 1
| 1
| 2
| 3
| 4.0417
| 100.5988
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=CC=C3)O
|
3,601
| 13.339061
| 13.339061
| 0.201795
| -2.525474
| 0.778887
| 349.566
| 317.31
| 349.223719
| 134
| 0
| 0.222728
| -0.427085
| 0.427085
| 0.222728
| 0.958333
| 1.583333
| 2.25
| 28.351648
| 10.001446
| 2.414408
| -2.371522
| 2.376924
| -2.52762
| 6.862663
| 0.227947
| 2.635875
| 1.671743
| 496.865242
| 16.830216
| 14.851531
| 15.851531
| 11.682489
| 9.891365
| 12.123035
| 7.771936
| 11.514293
| 6.1056
| 10.482646
| 4.657993
| 8.63071
| -0.713117
| 388,169.48585
| 18.089203
| 8.590481
| 4.466759
| 146.752849
| 9.695579
| 5.817221
| 0
| 8.317393
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 50.657664
| 67.80147
| 0
| 0
| 9.186085
| 13.504119
| 0
| 4.89991
| 0
| 69.372671
| 19.634269
| 30.082689
| 0
| 0
| 5.186726
| 4.390415
| 0
| 0
| 37.647242
| 0
| 5.817221
| 57.787395
| 24.265468
| 11.585276
| 0
| 0
| 23.47
| 8.317393
| 9.186085
| 0
| 5.817221
| 5.54118
| 37.038043
| 63.747177
| 0
| 12.132734
| 4.89991
| 0
| 13.339061
| 0
| 14.285035
| 1.050411
| 0.456544
| -0.201795
| 7.70381
| 11.194842
| 3.558677
| -2.525474
| 0.7
| 24
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 4
| 6
| 1
| 1
| 2
| 3
| 4.1808
| 100.5568
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=C(C=C3)F)O
|
3,602
| 2.269884
| 2.269884
| 1.106481
| 1.106481
| 0.437226
| 202.386
| 172.146
| 202.239802
| 86
| 0
| 0.077993
| -0.330915
| 0.330915
| 0.077993
| 0.5
| 0.785714
| 1
| 15.276895
| 10.148657
| 2.071942
| -2.245413
| 2.04823
| -2.354689
| 4.41964
| -0.870845
| 1.917791
| 3.232834
| 121.381169
| 11.242641
| 11.137068
| 11.137068
| 6.207107
| 5.815737
| 5.815737
| 6.442075
| 6.442075
| 2.407869
| 2.407869
| 1.525843
| 1.525843
| -0.08
| 531.228068
| 13.92
| 5.716616
| 11.92
| 90.693225
| 8.966062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.683286
| 0
| 55.375545
| 8.966062
| 0
| 0
| 0
| 0
| 25.683286
| 55.375545
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64.341606
| 0
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.966062
| 38.772799
| 0
| 0
| 42.286032
| 0
| 2.212963
| 0
| 0
| 0
| 0
| 0
| 0
| 5.547942
| 2.619792
| 13.619303
| 1
| 14
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 7
| 0
| 0
| 0
| 0
| 1.9592
| 64.2668
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C[N+](C)(C)CCCCCC[N+](C)(C)C
|
3,603
| 12.661378
| 12.661378
| 0.032074
| -5.563415
| 0.053353
| 865.686
| 819.318
| 865.188374
| 312
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.036364
| 1.727273
| 2.4
| 32.16658
| 9.868617
| 2.500238
| -2.295615
| 2.60901
| -2.461773
| 8.131707
| -0.136586
| 3.643993
| 1.48576
| 1,781.550431
| 41.191659
| 29.902626
| 33.402404
| 25.555098
| 16.601189
| 22.107975
| 12.746894
| 18.13495
| 7.749286
| 11.783346
| 4.886556
| 8.436044
| -2.44
| 253,136,007,588.0919
| 46.938851
| 20.308981
| 14.781851
| 318.243291
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 45.37474
| 6.420822
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 83.519086
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 59.103221
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 12.173675
| 48.24609
| 13.847474
| 0
| 6.923737
| 34.419891
| 19.518025
| 62.052433
| 1.12065
| 87.279054
| 26.404778
| 4.270471
| -1.041121
| 0
| -3.633258
| 2.586601
| -16.372941
| 0.703704
| 55
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 23
| 0
| 1
| 1
| 3
| 0.245
| 191.2401
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(=O)SCCNC(=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
|
3,604
| 9.426742
| 9.426742
| 0.306745
| 0.306745
| 0.820055
| 270.372
| 248.196
| 270.16198
| 106
| 0
| 0.115095
| -0.507967
| 0.507967
| 0.115095
| 0.65
| 0.95
| 1.2
| 16.256447
| 9.781835
| 2.214384
| -2.260821
| 2.381787
| -2.097316
| 5.339552
| 0.469856
| 2.47019
| 2.31632
| 476.84961
| 14.535169
| 12.082143
| 12.082143
| 9.651397
| 7.231342
| 7.231342
| 5.212547
| 5.212547
| 4.007836
| 4.007836
| 2.948087
| 2.948087
| -1.96
| 36,558.819123
| 14.449134
| 6.465414
| 3.131273
| 120.266618
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.112943
| 60.069827
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 38.52493
| 0
| 59.65784
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 49.651833
| 48.530937
| 0
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 0
| 23.334836
| 12.841643
| 11.126903
| 24.265468
| 24.265468
| 13.847474
| 0
| 0
| 0
| 0
| 18.853483
| 2.509676
| 1.456348
| 15.032171
| 2.091584
| 4.390071
| 0
| 0.333333
| 20
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 2
| 5
| 0
| 0
| 0
| 2
| 4.7852
| 82.2776
| 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
| 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(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
|
3,605
| 6.609861
| 6.609861
| 0.065133
| -0.065133
| 0.558611
| 339.612
| 294.252
| 339.361348
| 144
| 0
| 0.050746
| -0.323172
| 0.323172
| 0.050746
| 0.833333
| 1.25
| 1.583333
| 15.354939
| 9.936259
| 2.325688
| -2.459344
| 2.219803
| -2.630555
| 4.911189
| 0.018172
| 2.533121
| 2.579794
| 288.205718
| 18.001789
| 17.318866
| 17.318866
| 11.434513
| 10.671065
| 10.671065
| 8.651473
| 8.651473
| 5.68897
| 5.68897
| 4.263969
| 4.263969
| -0.12
| 139,395.090139
| 21.921876
| 11.486721
| 8.310392
| 151.89182
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 66.219879
| 31.601193
| 31.717951
| 6.668691
| 0
| 0
| 0
| 9.799819
| 17.56948
| 91.524184
| 32.847717
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 48.186462
| 0
| 11.835812
| 85.985259
| 0
| 0
| 0
| 0
| 32.5
| 0
| 0
| 0
| 5.538925
| 0
| 31.594016
| 64.456086
| 0
| 0
| 44.418505
| 5.733667
| 0
| 0
| 5.277515
| 0
| 6.544727
| 1.671784
| 0
| 10.699324
| 17.223316
| 0
| 1
| 24
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 3
| 12
| 0
| 1
| 1
| 1
| 4.7117
| 107.2174
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
|
3,606
| 12.170578
| 12.170578
| 0.431111
| -1.205278
| 0.549238
| 236.271
| 220.143
| 236.116092
| 92
| 0
| 0.330037
| -0.276371
| 0.330037
| 0.276371
| 1.294118
| 2
| 2.588235
| 16.203408
| 9.740601
| 2.509198
| -2.373715
| 2.37157
| -2.618412
| 6.20108
| -0.146403
| 2.348578
| 2.400121
| 427.466678
| 12.629392
| 10.077736
| 10.077736
| 7.975086
| 5.807276
| 5.807276
| 4.723591
| 4.723591
| 3.644794
| 3.644794
| 2.406177
| 2.406177
| -1.65
| 6,970.578619
| 11.824333
| 3.979775
| 1.656445
| 99.846611
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 19.805773
| 4.794537
| 0
| 0
| 6.07602
| 38.180128
| 7.047672
| 0
| 14.383612
| 17.845474
| 0
| 10.216698
| 5.41499
| 32.607024
| 7.047672
| 11.649125
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 29.793056
| 9.589074
| 5.41499
| 32.607024
| 11.649125
| 0
| 0
| 0
| 66.48
| 23.260464
| 14.383612
| 0
| 0
| 0
| 36.156301
| 7.047672
| 6.923737
| 6.07602
| 5.316789
| 0
| 0
| 0
| 36.454126
| 2.233741
| -0.366759
| -0.932269
| -0.644551
| 5.675847
| 1.601944
| 1.394586
| 0.583333
| 17
| 1
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 1
| 5
| 1
| 0
| 1
| 1
| 2
| 1.2013
| 60.9667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2
|
3,607
| 10.081306
| 10.081306
| 0.205964
| -0.747573
| 0.181442
| 420.506
| 388.25
| 420.226037
| 166
| 0
| 0.157261
| -0.50426
| 0.50426
| 0.157261
| 0.566667
| 0.966667
| 1.333333
| 16.307962
| 10.086845
| 2.10372
| -2.133684
| 2.280111
| -2.229444
| 5.415472
| 0.173163
| 2.725476
| 1.477179
| 720.718229
| 21.932511
| 16.958938
| 16.958938
| 14.379918
| 10.194953
| 10.194953
| 7.350361
| 7.350361
| 4.900968
| 4.900968
| 3.062278
| 3.062278
| -2.52
| 3,750,072.165817
| 23.755967
| 12.238203
| 7.717785
| 176.003045
| 41.272742
| 0
| 22.998047
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.974377
| 61.323527
| 13.089513
| 12.207933
| 30.639164
| 0
| 0
| 10.633577
| 0
| 37.891219
| 26.179026
| 47.525105
| 0
| 22.998047
| 10.633577
| 0
| 22.998047
| 0
| 56.81819
| 0
| 0
| 49.018122
| 36.398202
| 0
| 0
| 0
| 145.44
| 12.207933
| 30.639164
| 0
| 22.998047
| 24.216416
| 38.772799
| 24.265468
| 12.132734
| 0
| 10.633577
| 0
| 0
| 0
| 0
| 64.046516
| 1.099219
| -0.895463
| 8.585733
| 2.536837
| 2.293825
| 0
| 0.454545
| 30
| 8
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 8
| 8
| 13
| 0
| 0
| 0
| 2
| 2.0156
| 113.6702
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O
|
3,608
| 9.487875
| 9.487875
| 0.124822
| 0.124822
| 0.706408
| 194.274
| 176.13
| 194.13068
| 78
| 0
| 0.12195
| -0.507823
| 0.507823
| 0.12195
| 1.071429
| 1.857143
| 2.5
| 16.266636
| 10.053345
| 2.008382
| -2.039026
| 2.235769
| -1.860297
| 5.383574
| 0.444628
| 2.151518
| 2.424494
| 281.65026
| 10.388905
| 8.662012
| 8.662012
| 6.736382
| 5.245908
| 5.245908
| 3.623675
| 3.623675
| 2.36855
| 2.36855
| 1.505871
| 1.505871
| -1.18
| 1,417.850602
| 10.898003
| 5.529159
| 3.285752
| 85.209523
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.252569
| 24.471462
| 6.066367
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 39.027845
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 6.420822
| 0
| 38.170475
| 18.199101
| 0
| 0
| 0
| 40.46
| 0
| 5.106527
| 0
| 11.499024
| 0
| 18.405095
| 25.328832
| 12.132734
| 0
| 6.923737
| 5.106527
| 0
| 0
| 0
| 18.575026
| 0.92954
| 0.334543
| 4.806191
| 5.676102
| 2.178598
| 0
| 0.5
| 14
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 5
| 0
| 0
| 0
| 1
| 3.2206
| 57.6176
| 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
| 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
| 2
| 0
|
CCCCCCC1=C(C=C(C=C1)O)O
|
3,609
| 11.094259
| 11.094259
| 0.192685
| -0.316019
| 0.687628
| 164.204
| 152.108
| 164.08373
| 64
| 0
| 0.219889
| -0.504122
| 0.504122
| 0.219889
| 1.333333
| 2
| 2.583333
| 16.26418
| 10.063931
| 1.987695
| -1.983806
| 2.112093
| -1.957701
| 5.248595
| 0.470729
| 2.147726
| 3.315915
| 328.919911
| 9.137828
| 7.242213
| 7.242213
| 5.609061
| 3.942474
| 3.942474
| 3.074313
| 3.074313
| 1.759649
| 1.759649
| 0.965048
| 0.965048
| -1.31
| 476.795182
| 8.783545
| 3.390937
| 1.844845
| 71.492473
| 5.106527
| 0
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 25.980209
| 23.614092
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 19.76538
| 0
| 40.052247
| 0
| 5.749512
| 5.42879
| 0
| 5.749512
| 0
| 5.106527
| 0
| 0
| 25.328832
| 29.060005
| 0
| 0
| 0
| 37.3
| 0
| 4.794537
| 0
| 11.178302
| 5.917906
| 5.563451
| 12.132734
| 6.066367
| 19.913841
| 0
| 5.106527
| 0
| 0
| 11.094259
| 9.072988
| 0.628704
| 0.117037
| 6.408796
| 0
| 4.01155
| 0
| 0.3
| 12
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1.8758
| 48.4658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=CC(=O)C(=CC=C1)O
|
3,610
| 14.0971
| 14.0971
| 0.00048
| -1.763666
| 0.029025
| 1,084.265
| 1,006.649
| 1,083.53828
| 422
| 0
| 0.325706
| -0.481162
| 0.481162
| 0.325706
| 0.573333
| 1
| 1.44
| 32.166367
| 9.983495
| 2.368158
| -2.291713
| 2.127069
| -2.611882
| 7.981024
| -0.143911
| 3.819581
| 3.427088
| 2,110.934571
| 57.111426
| 43.396318
| 44.212815
| 35.090548
| 24.392847
| 25.786694
| 19.075389
| 20.060987
| 11.125394
| 11.769345
| 7.256762
| 7.728167
| -6.88
| 1,437,582,115,962,376.8
| 66.13468
| 33.840105
| 25.757875
| 438.415368
| 80.038872
| 48.334727
| 0
| 53.164618
| 0
| 17.907916
| 52.739909
| 9.778516
| 11.761885
| 0
| 41.542423
| 74.832027
| 18.311593
| 31.631626
| 72.854028
| 82.834418
| 0
| 52.502266
| 34.954721
| 160.127207
| 18.553379
| 18.218092
| 0
| 0
| 59.735311
| 0
| 0
| 11.761885
| 169.290019
| 63.955268
| 17.753718
| 105.023746
| 12.524164
| 0
| 0
| 0
| 468.51
| 150.629472
| 72.854028
| 0
| 62.658352
| 12.11475
| 0
| 24.286049
| 47.798192
| 0
| 52.502266
| 17.201002
| 0
| 1.265389
| 163.681039
| 48.016847
| 17.637681
| -14.310162
| -13.607826
| 2.155676
| 10.161356
| 0
| 0.673913
| 75
| 18
| 28
| 0
| 0
| 0
| 0
| 1
| 1
| 16
| 15
| 29
| 37
| 0
| 0
| 0
| 1
| -3.3024
| 271.3179
| 3
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 3
| 3
| 12
| 9
| 0
| 0
| 0
| 1
| 9
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N
|
3,611
| 11.094263
| 11.094263
| 0.18756
| -0.462312
| 0.704082
| 246.218
| 236.138
| 246.052823
| 92
| 0
| 0.285663
| -0.50426
| 0.50426
| 0.285663
| 0.944444
| 1.722222
| 2.388889
| 16.471695
| 10.153232
| 1.99382
| -1.983231
| 2.252939
| -1.950099
| 5.68316
| 0.3188
| 2.294386
| 2.293095
| 654.671447
| 13.120956
| 9.199589
| 9.199589
| 8.541714
| 5.086611
| 5.086611
| 3.615198
| 3.615198
| 2.212192
| 2.212192
| 1.387868
| 1.387868
| -2.69
| 10,854.740142
| 11.78546
| 4.66564
| 2.704274
| 101.877819
| 19.736733
| 5.760247
| 16.927814
| 0
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 12.142387
| 23.772206
| 6.066367
| 6.066367
| 19.736733
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 51.878862
| 0
| 17.445331
| 5.42879
| 0
| 17.445331
| 0
| 15.319582
| 0
| 0
| 11.323699
| 39.543523
| 0
| 12.15204
| 0
| 90.9
| 5.946308
| 9.901065
| 0
| 22.688061
| 5.563451
| 6.066367
| 24.275121
| 12.142387
| 0
| 0
| 14.630206
| 4.890635
| 0
| 11.094263
| 27.520932
| 0.239116
| -0.727947
| 6.451439
| 3.031562
| 0
| 0
| 0
| 18
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 5
| 2
| 0
| 0
| 0
| 2
| 1.927
| 65.3424
| 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
| 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=CC2=CC(=O)C=C(O2)O)O)O
|
3,612
| 5.320539
| 5.320539
| 0.677593
| 0.677593
| 0.600533
| 125.175
| 114.087
| 125.095297
| 50
| 0
| 0.094627
| -0.340273
| 0.340273
| 0.094627
| 1.777778
| 2.555556
| 3
| 14.999405
| 10.334839
| 1.911263
| -1.862668
| 1.918273
| -2.019701
| 4.954834
| 0.906467
| 2.16588
| 2.613882
| 180.183583
| 6.690234
| 5.540692
| 5.540692
| 4.325699
| 2.995894
| 2.995894
| 2.069151
| 2.069151
| 1.15883
| 1.15883
| 0.743936
| 0.743936
| -0.83
| 147.279818
| 6.292399
| 2.63905
| 1.536009
| 54.5049
| 10.300767
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 6.544756
| 19.665337
| 12.021248
| 0
| 0
| 0
| 9.551078
| 12.781339
| 6.420822
| 6.544756
| 18.218092
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.095835
| 13.468494
| 0
| 5.693928
| 12.524164
| 0
| 0
| 0
| 43.84
| 0
| 0
| 0
| 0
| 6.544756
| 12.11475
| 0
| 6.32732
| 17.811615
| 4.983979
| 5.733667
| 1.92162
| 0
| 4.088472
| 0
| 6.389983
| 0
| 0
| 4.637593
| 0.677593
| 1.951406
| 0.5
| 9
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| -0.0787
| 35.9664
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(N=C1)CCN
|
3,613
| 5.535833
| 5.535833
| 0.21338
| 0.21338
| 0.596905
| 125.175
| 114.087
| 125.095297
| 50
| 0
| 0.092127
| -0.34845
| 0.34845
| 0.092127
| 1.888889
| 2.666667
| 3.111111
| 14.857326
| 10.197767
| 1.956659
| -1.986884
| 1.932928
| -2.172596
| 4.953598
| 0.725282
| 2.152015
| 2.477964
| 154.820718
| 6.690234
| 5.463721
| 5.463721
| 4.287694
| 3.016233
| 3.016233
| 2.258254
| 2.258254
| 1.096742
| 1.096742
| 0.743198
| 0.743198
| -0.83
| 144.184975
| 6.292399
| 2.63905
| 1.852927
| 54.294929
| 10.717646
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 6.923737
| 24.353434
| 6.32732
| 0
| 0
| 0
| 9.967957
| 5.733667
| 19.3864
| 0
| 18.218092
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.009798
| 6.420822
| 0
| 12.617665
| 12.524164
| 0
| 0
| 0
| 54.7
| 0
| 0
| 0
| 6.041841
| 0
| 12.11475
| 0
| 12.524164
| 6.923737
| 9.967957
| 5.733667
| 0
| 0
| 6.841481
| 0
| 6.637685
| 0
| 0.21338
| 4.334398
| 1.973056
| 0
| 0.5
| 9
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0.2994
| 35.9411
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(CC1=CN=CN1)N
|
3,614
| 10.4953
| 10.4953
| 0.030784
| 0.030784
| 0.597676
| 200.282
| 180.122
| 200.152478
| 82
| 0
| 0.216372
| -0.356347
| 0.356347
| 0.216372
| 0.785714
| 1.142857
| 1.428571
| 16.149954
| 10.167216
| 1.928022
| -2.026296
| 1.96962
| -2.213474
| 5.724963
| -0.119393
| 2.082983
| 2.989544
| 160.960812
| 10.811555
| 9.059137
| 9.059137
| 6.625898
| 5.115355
| 5.115355
| 3.380139
| 3.380139
| 1.851444
| 1.851444
| 1.132392
| 1.132392
| -1.06
| 926.927568
| 12.94
| 8.534349
| 10.94
| 85.446499
| 10.633577
| 0
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 12.841643
| 12.841643
| 26.936987
| 0
| 9.589074
| 11.814359
| 0
| 10.633577
| 0
| 39.530761
| 13.089513
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 24.903872
| 9.589074
| 0
| 39.530761
| 0
| 0
| 0
| 0
| 58.2
| 0
| 9.589074
| 0
| 11.814359
| 0
| 38.772799
| 13.847474
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 20.990599
| 5.491948
| 0
| 0.061567
| 0
| 4.221262
| 4.567956
| 0
| 0.8
| 14
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 7
| 0
| 0
| 0
| 0
| 0.819
| 55.8354
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CC(=O)NCCCCCCNC(=O)C
|
3,615
| 12.509261
| 12.509261
| 0.007207
| -5.945951
| 0.044709
| 906.627
| 867.315
| 906.121085
| 328
| 0
| 0.273962
| -0.789862
| 0.789862
| 0.273962
| 1.034483
| 1.689655
| 2.327586
| 32.166581
| 9.868617
| 2.472583
| -2.358712
| 2.56281
| -2.463376
| 8.131799
| -0.346677
| 3.633902
| 1.466841
| 1,947.902203
| 43.854796
| 30.596262
| 34.09604
| 26.618047
| 16.516894
| 21.884273
| 13.426243
| 18.642203
| 7.790535
| 11.677354
| 5.007658
| 8.588336
| -3.01
| 629,992,248,087.4276
| 49.352944
| 20.033762
| 15.225783
| 331.993281
| 84.034691
| 36.259886
| 22.808218
| 11.814359
| 15.645394
| 0
| 28.080808
| 19.262567
| 0
| 0
| 25.609359
| 6.923737
| 49.489127
| 32.964832
| 95.491785
| 75.110659
| 0
| 30.152612
| 5.41499
| 76.278494
| 37.789798
| 12.65464
| 0
| 0
| 41.047418
| 5.817863
| 0
| 35.229976
| 119.810606
| 55.492029
| 5.41499
| 46.261578
| 12.65464
| 0
| 11.163878
| 0
| 435.31
| 114.082248
| 72.87305
| 0
| 42.244929
| 0
| 49.754836
| 0
| 0
| 0
| 43.467386
| 10.47053
| 60.33985
| 0.739144
| 106.507586
| 45.984122
| 2.16944
| -3.206866
| 0
| -9.078888
| 0.813409
| -17.684462
| 0.666667
| 58
| 7
| 27
| 0
| 1
| 1
| 0
| 2
| 2
| 26
| 6
| 31
| 23
| 0
| 1
| 1
| 3
| -5.5822
| 183.0877
| 1
| 3
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 4
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O
|
3,616
| 13.222285
| 13.222285
| 0.051498
| -3.945384
| 0.735554
| 393.464
| 374.312
| 393.103479
| 142
| 0
| 0.321883
| -0.48004
| 0.48004
| 0.321883
| 0.821429
| 1.392857
| 2.035714
| 32.233428
| 9.958928
| 2.390602
| -2.330163
| 2.299529
| -2.47995
| 7.887647
| -0.141408
| 2.731729
| 1.695537
| 1,108.788405
| 19.725404
| 15.024538
| 15.841034
| 13.464364
| 8.935621
| 10.375684
| 6.767536
| 8.65809
| 5.058546
| 6.92747
| 3.547419
| 5.107004
| -2.96
| 2,819,712.362087
| 18.405484
| 7.220612
| 3.322392
| 163.475894
| 5.106527
| 6.041841
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 8.417797
| 4.305216
| 0
| 66.730038
| 34.38654
| 12.965578
| 4.895483
| 18.318862
| 15.992596
| 0
| 4.305216
| 0
| 23.902902
| 0
| 89.989675
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 29.840686
| 27.783406
| 0
| 11.126903
| 83.758255
| 0
| 11.126903
| 0
| 74.68
| 22.034437
| 18.318862
| 0
| 17.861062
| 0
| 26.559022
| 12.132734
| 12.132734
| 54.597304
| 0
| 0
| 27.53702
| 0
| 11.880763
| 9.631155
| 3.602168
| -1.13983
| 22.473051
| 0.159559
| 0.051498
| -3.945384
| 0.136364
| 28
| 1
| 5
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 1
| 6
| 4
| 0
| 0
| 0
| 4
| 3.5538
| 106.1766
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O
|
3,617
| 13.59607
| 13.59607
| 0.374848
| -4.26973
| 0.215063
| 454.368
| 431.184
| 454.102884
| 168
| 0
| 0.369163
| -0.438606
| 0.438606
| 0.369163
| 0.774194
| 1.290323
| 1.83871
| 31.191545
| 10.078986
| 2.398065
| -2.264384
| 2.613258
| -2.163274
| 7.535975
| -0.1589
| 2.697585
| 2.382957
| 949.341821
| 22.85516
| 17.269819
| 18.164246
| 14.709033
| 9.102479
| 10.714322
| 6.184959
| 8.250043
| 3.823665
| 5.775903
| 2.451197
| 3.96496
| -2.78
| 4,690,005.616613
| 24.4891
| 11.568295
| 7.764729
| 178.391267
| 18.947452
| 0
| 12.637997
| 13.585885
| 0
| 25.503678
| 27.996154
| 0
| 0
| 0
| 36.398202
| 22.402267
| 20.771212
| 0
| 46.943606
| 36.276127
| 0
| 0
| 0
| 26.616266
| 20.378827
| 48.028021
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 38.286743
| 46.943606
| 0
| 32.179718
| 42.464569
| 0
| 10.772448
| 0
| 123.66
| 51.72756
| 18.94866
| 0
| 0
| 5.563451
| 24.619923
| 6.923737
| 18.199101
| 24.265468
| 0
| 27.994946
| 43.812554
| 0
| 33.282324
| 1.730638
| 0.374848
| -3.346691
| 12.534639
| 0
| 1.520307
| -4.26973
| 0.35
| 31
| 0
| 10
| 0
| 0
| 0
| 2
| 0
| 2
| 10
| 0
| 11
| 11
| 0
| 0
| 0
| 2
| 3.6431
| 107.4495
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 3
| 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
|
CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C
|
3,618
| 10.289815
| 10.289815
| 0.18287
| -1.149907
| 0.459811
| 137.138
| 130.082
| 137.047678
| 52
| 0
| 0.22749
| -0.539439
| 0.539439
| 0.22749
| 1.6
| 2.3
| 2.7
| 16.366578
| 10.334515
| 2.024155
| -1.967642
| 1.856784
| -2.403842
| 5.809039
| -0.675563
| 1.878745
| 3.152941
| 257.537949
| 7.560478
| 5.573111
| 5.573111
| 4.715214
| 2.875943
| 2.875943
| 1.984241
| 1.984241
| 1.264005
| 1.264005
| 0.735394
| 0.735394
| -1.38
| 182.238219
| 6.736009
| 2.473197
| 1.127136
| 58.546663
| 9.901065
| 13.016977
| 6.196844
| 5.693928
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 0
| 6.066367
| 12.132734
| 0
| 14.468164
| 5.969305
| 0
| 0
| 7.047672
| 0
| 0
| 30.089873
| 0
| 0
| 9.673627
| 0
| 0
| 0
| 5.969305
| 7.047672
| 0
| 10.488465
| 24.395945
| 0
| 0
| 0
| 44.01
| 5.969305
| 9.901065
| 0
| 5.693928
| 0
| 0
| 10.633467
| 25.37725
| 0
| 0
| 0
| 1.49537
| 0
| 10.289815
| 10.289815
| 0.18287
| -1.149907
| 4.90963
| 1.65787
| 0
| 1.65787
| 0.142857
| 10
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| -1.1254
| 31.9485
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C[N+]1=CC=CC=C1C(=O)[O-]
|
3,619
| 10.400926
| 10.400926
| 0.293981
| -0.899907
| 0.563406
| 138.146
| 130.082
| 138.054955
| 52
| 0
| 0.400727
| -0.473265
| 0.473265
| 0.400727
| 1.6
| 2.3
| 2.7
| 16.366578
| 10.334515
| 2.114058
| -1.895497
| 1.87725
| -2.346837
| 5.829343
| -0.673584
| 1.878745
| 3.152941
| 257.537949
| 7.560478
| 5.612077
| 5.612077
| 4.715214
| 2.895425
| 2.895425
| 2.001936
| 2.001936
| 1.273985
| 1.273985
| 0.745513
| 0.745513
| -1.38
| 182.238219
| 6.736009
| 2.473197
| 1.127136
| 58.546663
| 5.106527
| 7.047672
| 6.196844
| 0
| 5.693928
| 5.969305
| 0
| 4.794537
| 4.5671
| 0
| 0
| 6.066367
| 12.132734
| 0
| 14.468164
| 5.969305
| 0
| 0
| 7.047672
| 0
| 0
| 30.089873
| 0
| 0
| 4.5671
| 0
| 0
| 0
| 11.075833
| 7.047672
| 0
| 10.488465
| 24.395945
| 0
| 0
| 0
| 41.18
| 5.969305
| 4.794537
| 0
| 0
| 5.693928
| 0
| 0
| 36.010716
| 0
| 0
| 5.106527
| 1.55787
| 0
| 10.400926
| 8.544815
| 0.293981
| -0.899907
| 5.039907
| 1.69787
| 0
| 1.69787
| 0.142857
| 10
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0.2093
| 34.5773
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C[N+]1=CC=CC=C1C(=O)O
|
3,620
| 12.12947
| 12.12947
| 0.042118
| -1.172889
| 0.684255
| 290.383
| 266.191
| 290.17507
| 114
| 0
| 0.339432
| -0.459699
| 0.459699
| 0.339432
| 1.190476
| 1.761905
| 2.333333
| 16.555777
| 9.974521
| 2.4961
| -2.434483
| 2.403055
| -2.558268
| 5.759202
| -0.930954
| 2.669932
| 1.618018
| 498.026323
| 15.035169
| 12.735503
| 12.735503
| 9.9812
| 7.750498
| 7.750498
| 6.857597
| 6.857597
| 5.406671
| 5.406671
| 3.926942
| 3.926942
| -1.39
| 68,499.787645
| 14.543228
| 5.427046
| 2.699687
| 125.47321
| 14.326421
| 6.103966
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 25.683286
| 26.179026
| 19.120958
| 5.969305
| 0
| 0
| 0
| 49.974901
| 14.095344
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 47.841856
| 9.5314
| 0
| 37.350704
| 30.331835
| 0
| 0
| 0
| 46.53
| 12.073272
| 9.901065
| 0
| 6.103966
| 17.647133
| 17.324674
| 12.841643
| 12.132734
| 18.199101
| 14.095344
| 4.736863
| 6.633624
| 0
| 12.12947
| 10.091337
| 0.594808
| -0.51592
| 10.137053
| 3.042345
| 0
| 4.55395
| 0.588235
| 21
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 3
| 0
| 2
| 2
| 3
| 2.033
| 79.4342
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C
|
3,621
| 12.041141
| 12.041141
| 0.046702
| -1.172677
| 0.85588
| 275.348
| 254.18
| 275.152144
| 108
| 0
| 0.339426
| -0.460077
| 0.460077
| 0.339426
| 1.25
| 1.85
| 2.45
| 16.555707
| 10.00176
| 2.398959
| -2.355854
| 2.354224
| -2.433237
| 5.759297
| -0.162379
| 2.68808
| 1.597512
| 461.870146
| 14.11252
| 11.735503
| 11.735503
| 9.647867
| 7.303284
| 7.303284
| 5.893986
| 5.893986
| 4.676374
| 4.676374
| 3.457925
| 3.457925
| -1.39
| 51,912.204839
| 13.586547
| 5.541429
| 2.57968
| 118.898297
| 14.7433
| 6.103966
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 38.29441
| 12.083682
| 0
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 49.974901
| 7.047672
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 41.211062
| 9.5314
| 0
| 37.350704
| 30.331835
| 0
| 0
| 0
| 49.77
| 12.073272
| 9.901065
| 0
| 6.103966
| 17.647133
| 12.841643
| 12.841643
| 12.132734
| 18.199101
| 11.947582
| 4.736863
| 5.521075
| 0
| 14.441895
| 10.034141
| 0.591111
| -0.523006
| 10.008724
| 2.940752
| 0
| 2.151975
| 0.5625
| 20
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 4
| 3
| 0
| 2
| 2
| 3
| 1.8884
| 75.0888
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O
|
3,622
| 6.101299
| 6.101299
| 0.77512
| 0.77512
| 0.331904
| 314.412
| 294.252
| 314.165174
| 118
| 0
| 0.220478
| -0.398707
| 0.398707
| 0.220478
| 0.75
| 1.416667
| 2.125
| 14.970267
| 9.979887
| 2.218265
| -2.118492
| 2.326727
| -2.360463
| 6.09627
| -0.655247
| 2.605137
| 2.274341
| 1,053.005916
| 16.681434
| 13.659874
| 13.659874
| 11.685872
| 8.18465
| 8.18465
| 6.040499
| 6.040499
| 4.534872
| 4.534872
| 3.494063
| 3.494063
| -3.07
| 449,292.422631
| 14.51772
| 5.532152
| 2.172238
| 140.691111
| 11.467335
| 6.544756
| 0
| 11.210629
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 24.265468
| 43.32194
| 28.390815
| 10.772448
| 4.5671
| 33.050146
| 0
| 0
| 0
| 13.468494
| 11.467335
| 66.730038
| 0
| 11.257379
| 16.034435
| 11.374773
| 0
| 0
| 0
| 6.544756
| 0
| 6.923737
| 66.730038
| 0
| 32.932753
| 0
| 55.92
| 0
| 0
| 0
| 0
| 0
| 23.43623
| 27.416052
| 0
| 18.199101
| 60.021773
| 11.467335
| 2.322222
| 0
| 0
| 3.559079
| 17.229818
| 0
| 22.706221
| 0
| 3.015993
| 0
| 0.095238
| 24
| 4
| 3
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 4
| 4.1318
| 101.5838
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
|
3,623
| 10.28869
| 10.28869
| 0.307901
| -0.958173
| 0.221283
| 189.239
| 172.103
| 189.134602
| 76
| 0
| 0.319967
| -0.480086
| 0.480086
| 0.319967
| 1.538462
| 2.153846
| 2.615385
| 16.367547
| 10.122528
| 2.090293
| -2.033007
| 1.985169
| -2.617301
| 5.724484
| -0.21718
| 2.022803
| 3.360052
| 188.931564
| 10.267585
| 7.57026
| 7.57026
| 6.036581
| 4.140051
| 4.140051
| 2.813571
| 2.813571
| 1.555334
| 1.555334
| 0.822193
| 0.822193
| -1.14
| 519.860388
| 11.86
| 6.38413
| 7.228324
| 76.799654
| 16.573862
| 6.041841
| 0
| 0
| 5.959555
| 5.969305
| 10.528205
| 4.992405
| 0
| 0
| 0
| 19.262465
| 6.544756
| 0
| 15.634732
| 11.92886
| 0
| 0
| 16.45974
| 25.304306
| 6.544756
| 0
| 0
| 0
| 17.201002
| 0
| 0
| 0
| 29.621984
| 4.794537
| 0
| 19.262465
| 4.992405
| 0
| 0
| 0
| 129.34
| 12.011146
| 4.794537
| 0
| 0
| 18.925133
| 12.841643
| 0
| 0
| 0
| 10.726072
| 16.573862
| 0
| 0
| 14.150053
| 8.4442
| 13.897262
| -0.650272
| -0.762891
| 2.003321
| 0.584992
| 0
| 0.714286
| 13
| 8
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 6
| 6
| 0
| 0
| 0
| 0
| -1.8748
| 48.8397
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCN=C([NH3+])N)CC(C(=O)O)N
|
3,624
| 10.27869
| 10.27869
| 0.057901
| -0.970518
| 0.237357
| 188.231
| 172.103
| 188.127326
| 76
| 0
| 0.319967
| -0.480086
| 0.480086
| 0.319967
| 1.384615
| 2
| 2.461538
| 16.367547
| 10.122528
| 2.089588
| -2.035654
| 1.985751
| -2.293527
| 5.751571
| -0.138216
| 2.022803
| 3.360052
| 188.931564
| 10.267585
| 7.440504
| 7.440504
| 6.036581
| 4.075173
| 4.075173
| 2.747099
| 2.747099
| 1.534817
| 1.534817
| 0.807686
| 0.807686
| -1.3
| 519.860388
| 11.7
| 6.241943
| 7.073832
| 76.799654
| 22.30753
| 6.041841
| 5.959555
| 0
| 0
| 5.969305
| 9.786942
| 0
| 0
| 0
| 0
| 19.262465
| 6.544756
| 0
| 9.901065
| 11.92886
| 0
| 0
| 22.193407
| 25.304306
| 6.544756
| 0
| 0
| 0
| 17.201002
| 0
| 0
| 0
| 29.621984
| 4.794537
| 0
| 19.262465
| 4.992405
| 0
| 0
| 0
| 127.72
| 12.011146
| 4.794537
| 0
| 5.959555
| 19.3864
| 6.420822
| 0
| 0
| 0
| 4.992405
| 22.30753
| 0
| 0
| 14.028942
| 8.4342
| 15.45703
| -0.912618
| -0.778516
| 1.915135
| 0.522492
| 0
| 0.714286
| 13
| 7
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 6
| 6
| 0
| 0
| 0
| 0
| -1.158
| 50.139
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
|
C(CCN=C(N)N)CC(C(=O)O)N
|
3,625
| 6.073104
| 6.073104
| 0.310154
| 0.310154
| 0.842464
| 314.86
| 291.676
| 314.154976
| 116
| 0
| 0.060177
| -0.305048
| 0.305048
| 0.060177
| 0.818182
| 1.5
| 2.227273
| 35.495691
| 9.966071
| 2.234953
| -2.312452
| 2.297627
| -2.328898
| 6.300892
| 0.2312
| 2.756197
| 1.936028
| 582.143995
| 15.363597
| 13.081428
| 13.837357
| 10.737183
| 7.968707
| 8.346671
| 6.057569
| 6.494005
| 4.420297
| 4.672274
| 3.21917
| 3.345158
| -1.35
| 153,509.135845
| 15.542066
| 7.27544
| 3.695574
| 137.860195
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 54.065509
| 43.272887
| 24.656903
| 6.041841
| 0
| 11.60094
| 0
| 9.799819
| 0
| 12.462662
| 33.226698
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 43.026517
| 0
| 0
| 23.589565
| 54.597304
| 5.022633
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 24.656903
| 24.092481
| 0
| 12.132734
| 59.312061
| 11.60094
| 0
| 6.073104
| 5.019828
| 0.797372
| 2.675489
| 0
| 19.422796
| 1.215698
| 4.528537
| 2.211621
| 0.368421
| 22
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 3
| 0
| 1
| 1
| 3
| 4.0669
| 93.424
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
3,626
| 13.755328
| 13.755328
| 0.06857
| -2.120281
| 0.447625
| 545.629
| 506.317
| 545.262482
| 214
| 0
| 0.338979
| -0.49739
| 0.49739
| 0.338979
| 1.128205
| 1.871795
| 2.564103
| 16.697134
| 9.773171
| 2.586333
| -2.393946
| 2.553748
| -2.49161
| 5.856338
| -0.178291
| 3.563279
| 1.502004
| 1,158.147721
| 28.001425
| 23.157198
| 23.157198
| 18.493097
| 13.664424
| 13.664424
| 11.741005
| 11.741005
| 8.62157
| 8.62157
| 6.706437
| 6.706437
| -2.82
| 497,611,991.742931
| 27.735779
| 10.296289
| 5.095829
| 228.351216
| 33.89737
| 5.759165
| 23.204041
| 6.792942
| 0
| 11.938611
| 9.694447
| 4.794537
| 0
| 0
| 0
| 88.252818
| 6.544756
| 37.698299
| 43.486444
| 11.938611
| 0
| 4.89991
| 0
| 87.556125
| 34.10205
| 35.094822
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 83.998619
| 30.220485
| 0
| 69.417213
| 23.967919
| 0
| 0
| 0
| 123.99
| 41.204425
| 19.802129
| 0
| 19.13167
| 30.099832
| 43.478881
| 7.109798
| 20.957272
| 12.132734
| 10.97593
| 23.684315
| 28.09674
| 0
| 28.423072
| 21.635028
| -1.42442
| -0.064489
| 4.004563
| 3.941657
| 5.210145
| 2.761037
| 0.655172
| 39
| 2
| 10
| 1
| 3
| 4
| 1
| 0
| 1
| 10
| 2
| 10
| 9
| 0
| 1
| 1
| 5
| 2.5807
| 139.2516
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 2
| 5
| 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
|
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
|
3,627
| 12.332962
| 12.332962
| 0.004933
| -6.129842
| 0.087366
| 764.328
| 740.136
| 764.027136
| 264
| 0
| 0.489555
| -0.387419
| 0.489555
| 0.387419
| 0.9375
| 1.583333
| 2.270833
| 31.31245
| 10.128388
| 2.482477
| -2.210171
| 2.711247
| -2.33239
| 7.692743
| -0.050281
| 3.501003
| 1.147437
| 2,007.139899
| 35.233476
| 23.386271
| 26.96398
| 22.247151
| 12.636275
| 18.618055
| 9.500008
| 15.724444
| 6.067365
| 11.950825
| 4.132309
| 9.061472
| -3.06
| 15,983,358,712.10968
| 36.226405
| 13.337159
| 8.379545
| 264.527013
| 56.291666
| 35.973783
| 23.380327
| 5.948339
| 0
| 36.850055
| 18.409131
| 38.204533
| 17.915873
| 0
| 0
| 0
| 0
| 31.797525
| 74.763146
| 71.437803
| 0
| 29.486992
| 4.992405
| 24.5398
| 36.542644
| 23.008444
| 0
| 0
| 22.34339
| 23.271451
| 0
| 31.290788
| 103.055798
| 44.976445
| 0
| 6.227901
| 22.441582
| 0
| 11.163878
| 0
| 410.82
| 74.60362
| 52.841432
| 0
| 46.69177
| 0
| 12.65464
| 4.5671
| 0
| 0
| 57.208474
| 16.204198
| 76.221081
| 0
| 72.67276
| 23.484311
| 10.091474
| -0.14794
| 0
| -4.195511
| -2.170182
| -23.567104
| 0.411765
| 48
| 12
| 27
| 0
| 2
| 2
| 0
| 3
| 3
| 22
| 10
| 31
| 13
| 0
| 1
| 1
| 5
| -1.624
| 154.974
| 0
| 2
| 2
| 2
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 6
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O
|
3,628
| 11.469866
| 11.469866
| 0.020926
| -0.366204
| 0.686391
| 244.338
| 224.178
| 244.157563
| 96
| 0
| 0.24763
| -0.325849
| 0.325849
| 0.24763
| 1.5
| 2.277778
| 3
| 16.137703
| 9.59662
| 2.458335
| -2.482432
| 2.496112
| -2.504075
| 5.441474
| 0.231436
| 2.264849
| 2.233265
| 572.101488
| 12.913849
| 10.99367
| 10.99367
| 8.541861
| 6.725634
| 6.725634
| 5.876228
| 5.876228
| 4.55501
| 4.55501
| 4.022441
| 4.022441
| -1.35
| 12,923.229156
| 11.724255
| 3.820676
| 1.5006
| 107.10062
| 10.717646
| 0
| 0
| 5.559267
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.999757
| 55.224937
| 11.760295
| 5.538925
| 0
| 0
| 0
| 4.983979
| 17.56948
| 38.648865
| 0
| 45.393042
| 0
| 0
| 11.292934
| 0
| 0
| 0
| 4.983979
| 11.959747
| 11.835812
| 37.946497
| 28.576396
| 0
| 0
| 0
| 58.88
| 0
| 4.794537
| 0
| 11.098192
| 11.835812
| 24.099023
| 11.993926
| 6.066367
| 6.066367
| 24.907473
| 5.733667
| 0
| 0
| 14.448122
| 0
| 9.862432
| 1.137109
| 3.520088
| 5.260095
| 4.355487
| 0
| 0.533333
| 18
| 3
| 3
| 2
| 0
| 2
| 0
| 1
| 1
| 2
| 2
| 3
| 0
| 1
| 0
| 1
| 3
| 2.0774
| 72.2771
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=C1C2CC(CC1(C3=C(C2)NC(=O)C=C3)N)C
|
3,629
| 11.591792
| 11.591792
| 0.030726
| 0.030726
| 0.698158
| 256.349
| 236.189
| 256.157563
| 100
| 0
| 0.247629
| -0.325861
| 0.325861
| 0.247629
| 1.368421
| 2.263158
| 3.157895
| 16.137708
| 9.569509
| 2.508222
| -2.54244
| 2.521135
| -2.584821
| 5.392244
| 0.088283
| 2.370518
| 1.953116
| 615.420103
| 13.035169
| 11.330534
| 11.330534
| 9.188307
| 7.339535
| 7.339535
| 6.419438
| 6.419438
| 5.259462
| 5.259462
| 4.687741
| 4.687741
| -1.35
| 33,938.700849
| 11.474482
| 3.825397
| 1.509815
| 112.669702
| 10.300767
| 0
| 0
| 5.559267
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 11.649125
| 62.617411
| 11.760295
| 5.538925
| 0
| 0
| 0
| 10.300767
| 11.835812
| 38.145949
| 6.544756
| 45.393042
| 0
| 0
| 10.876055
| 0
| 0
| 0
| 11.528735
| 11.959747
| 11.835812
| 37.443582
| 28.576396
| 0
| 0
| 0
| 44.89
| 0
| 4.794537
| 0
| 11.098192
| 11.835812
| 25.080328
| 23.978199
| 6.066367
| 0
| 29.366891
| 0
| 0
| 0
| 14.665992
| 3.809089
| 4.113504
| 1.287456
| 3.75319
| 7.113827
| 3.340275
| 0
| 0.5625
| 19
| 2
| 3
| 2
| 1
| 3
| 0
| 1
| 1
| 2
| 2
| 3
| 0
| 0
| 1
| 1
| 4
| 2.0921
| 75.0354
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
|
3,630
| 6.509708
| 6.509708
| 0.54748
| 0.54748
| 0.763869
| 298.817
| 279.665
| 298.123676
| 108
| 0
| 0.074055
| -0.397893
| 0.397893
| 0.074055
| 1.333333
| 2.190476
| 3
| 35.495691
| 9.703232
| 2.327078
| -2.354699
| 2.466074
| -2.241305
| 6.309067
| 0.429024
| 2.455851
| 1.91733
| 763.392645
| 14.560113
| 12.195057
| 12.950986
| 10.152198
| 7.724349
| 8.102313
| 6.326741
| 6.763176
| 4.991603
| 5.2267
| 4.04975
| 4.216093
| -1.54
| 90,439.172481
| 13.145791
| 4.739032
| 2.044481
| 129.559086
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 30.173802
| 55.7182
| 27.353623
| 5.516701
| 0
| 28.191251
| 0
| 4.983979
| 5.917906
| 38.52493
| 5.733667
| 46.128239
| 0
| 0
| 5.733667
| 5.687386
| 0
| 11.60094
| 4.983979
| 6.420822
| 5.917906
| 43.361488
| 29.848226
| 5.022633
| 10.902925
| 0
| 38.91
| 0
| 0
| 0
| 0
| 11.835812
| 40.875409
| 17.678201
| 5.573105
| 18.199101
| 12.999757
| 22.318586
| 0
| 6.097572
| 4.877071
| 1.766408
| 12.438813
| 1.181493
| 5.828562
| 7.006721
| 2.247806
| 0
| 0.388889
| 21
| 2
| 2
| 2
| 0
| 2
| 1
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 4
| 4.8565
| 88.7084
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N
|
3,631
| 12.418077
| 12.418077
| 0.530385
| -2.376783
| 0.06857
| 846.786
| 792.354
| 846.311736
| 334
| 0
| 0.335291
| -0.479309
| 0.479309
| 0.335291
| 0.603448
| 1.137931
| 1.689655
| 16.717322
| 9.811098
| 2.564895
| -2.482467
| 2.367816
| -2.66407
| 5.741628
| -0.332107
| 3.143283
| 1.468919
| 1,408.430737
| 43.385658
| 31.56959
| 31.56959
| 27.150117
| 18.287095
| 18.287095
| 14.905317
| 14.905317
| 10.715425
| 10.715425
| 7.547187
| 7.547187
| -2.8
| 1,257,674,242,672.67
| 47.873114
| 20.173887
| 10.553522
| 329.465508
| 105.069947
| 42.224849
| 31.078013
| 11.814359
| 0
| 11.938611
| 9.589074
| 9.589074
| 0
| 0
| 0
| 6.923737
| 31.601193
| 70.036873
| 113.614518
| 23.75297
| 0
| 10.633577
| 17.753718
| 124.469655
| 39.641292
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 228.371033
| 52.336189
| 17.753718
| 20.771212
| 0
| 0
| 0
| 0
| 399.71
| 184.846423
| 80.456477
| 0
| 0
| 0
| 20.771212
| 0
| 0
| 0
| 10.633577
| 33.158041
| 38.60889
| 0
| 48.060881
| 129.51816
| -2.376783
| -8.528774
| -2.513037
| -24.362238
| -0.657099
| 0
| 0.878788
| 58
| 14
| 25
| 0
| 4
| 4
| 0
| 0
| 0
| 21
| 14
| 25
| 16
| 0
| 4
| 4
| 4
| -8.1012
| 181.373
| 2
| 10
| 9
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1COCC2C(OC(C(C2O)(C)O)OCC3C(C(OC(C3O)CO)O)NC(=O)C)C(=O)O)CO)O)COC4C(C(C(C(O4)C(=O)O)O)O)O
|
3,632
| 13.060932
| 13.060932
| 0.032397
| -0.064973
| 0.634507
| 356.491
| 332.299
| 356.155849
| 132
| 0
| 0.197464
| -0.391627
| 0.391627
| 0.197464
| 1.12
| 1.88
| 2.6
| 32.1335
| 10.087027
| 2.12947
| -2.1888
| 2.314708
| -2.283669
| 7.243611
| 0.283307
| 2.650241
| 2.069055
| 932.016513
| 17.81119
| 14.710559
| 15.527056
| 12.189402
| 8.736638
| 9.553134
| 6.01549
| 7.067689
| 4.618256
| 5.864602
| 3.116015
| 4.321634
| -1.95
| 573,681.80063
| 17.859638
| 7.953106
| 3.538581
| 151.26563
| 15.323226
| 0
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 11.336786
| 32.046576
| 36.852066
| 33.562963
| 11.993106
| 5.106527
| 37.19646
| 0
| 4.89991
| 0
| 20.454356
| 31.495814
| 52.184981
| 0
| 0
| 10.745579
| 5.687386
| 0
| 11.336786
| 36.185463
| 6.606882
| 0
| 19.410926
| 41.19274
| 0
| 20.172288
| 0
| 52.57
| 0
| 9.901065
| 0
| 12.035672
| 5.386224
| 52.215927
| 0
| 11.336786
| 36.398202
| 24.064173
| 0
| 1.827806
| 1.569142
| 15.40162
| 14.534159
| 1.688421
| 0
| 11.493794
| 0
| 7.985059
| 0
| 0.35
| 25
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 2
| 5
| 7
| 0
| 0
| 0
| 3
| 3.6607
| 107.8015
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
|
3,633
| 13.087315
| 13.087315
| 0.037864
| -0.06248
| 0.463902
| 370.518
| 344.31
| 370.171499
| 138
| 0
| 0.197464
| -0.391627
| 0.391627
| 0.197464
| 1.115385
| 1.884615
| 2.615385
| 32.1335
| 10.085901
| 2.128231
| -2.180835
| 2.315357
| -2.251132
| 7.243612
| 0.28331
| 2.678403
| 1.955165
| 947.787612
| 18.518297
| 15.417666
| 16.234163
| 12.689402
| 9.236638
| 10.053134
| 6.369043
| 7.421242
| 4.841343
| 6.087689
| 3.293051
| 4.498671
| -1.95
| 938,983.938427
| 18.829617
| 8.623381
| 3.749051
| 157.630572
| 15.323226
| 0
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 11.336786
| 32.046576
| 49.817644
| 27.018207
| 11.993106
| 5.106527
| 37.19646
| 0
| 4.89991
| 0
| 26.875178
| 31.495814
| 52.184981
| 0
| 0
| 10.745579
| 5.687386
| 0
| 11.336786
| 36.185463
| 6.606882
| 0
| 25.831748
| 41.19274
| 0
| 20.172288
| 0
| 52.57
| 0
| 9.901065
| 0
| 12.035672
| 5.386224
| 58.636749
| 0
| 11.336786
| 36.398202
| 24.064173
| 0
| 1.836413
| 1.573912
| 15.479435
| 14.583305
| 1.709432
| 0
| 11.524726
| 1.023934
| 8.268843
| 0
| 0.380952
| 26
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 2
| 5
| 8
| 0
| 0
| 0
| 3
| 4.0508
| 112.4185
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCN(CC)CCCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
|
3,634
| 12.684246
| 12.684246
| 0.056029
| -0.594881
| 0.460215
| 360.474
| 330.234
| 360.216935
| 142
| 0
| 0.315556
| -0.461342
| 0.461342
| 0.315556
| 1.269231
| 1.923077
| 2.5
| 16.607576
| 9.939949
| 2.713388
| -2.479454
| 2.524751
| -2.6235
| 5.780776
| -0.955774
| 3.401278
| 1.424272
| 630.670979
| 18.31119
| 15.712666
| 15.712666
| 12.579865
| 9.947804
| 9.947804
| 8.300158
| 8.300158
| 6.789282
| 6.789282
| 5.231815
| 5.231815
| -1.43
| 1,595,784.241122
| 17.957703
| 6.948045
| 2.959216
| 155.040693
| 19.063284
| 36.313487
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 43.676394
| 11.984273
| 12.841643
| 20.19931
| 23.857821
| 5.969305
| 0
| 0
| 0
| 68.920511
| 20.19931
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 66.153755
| 14.268263
| 0
| 44.088381
| 30.331835
| 0
| 0
| 0
| 59.06
| 5.917906
| 9.901065
| 0
| 18.680154
| 24.291614
| 22.888126
| 19.3864
| 0
| 30.331835
| 13.971409
| 9.473726
| 12.854883
| 0
| 12.684246
| 9.701067
| 0.813451
| -0.898257
| 10.285094
| 4.83264
| 3.20004
| 2.360169
| 0.666667
| 26
| 1
| 5
| 0
| 3
| 3
| 1
| 0
| 1
| 4
| 1
| 5
| 7
| 0
| 3
| 3
| 4
| 2.233
| 97.5792
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C
|
3,635
| 5.263409
| 5.263409
| 0.604722
| 0.604722
| 0.480554
| 160.18
| 152.116
| 160.074896
| 60
| 0
| 0.170033
| -0.306454
| 0.306454
| 0.170033
| 1.25
| 2.083333
| 2.916667
| 15.292367
| 10.175665
| 1.980068
| -2.00747
| 2.169958
| -2.089187
| 5.90045
| 1.038676
| 2.168543
| 2.790967
| 393.684923
| 8.388905
| 6.358529
| 6.358529
| 5.915015
| 3.586506
| 3.586506
| 2.424764
| 2.424764
| 1.707185
| 1.707185
| 1.134527
| 1.134527
| -1.68
| 902.11385
| 6.995499
| 2.748812
| 0.980779
| 69.380706
| 5.425791
| 0
| 5.817863
| 0
| 0
| 0
| 0
| 5.84267
| 5.098682
| 5.098682
| 24.265468
| 0
| 10.772448
| 6.196844
| 0
| 16.590311
| 0
| 10.197364
| 5.84267
| 0
| 5.425791
| 30.462312
| 0
| 0
| 11.268462
| 5.817863
| 0
| 0
| 10.197364
| 0
| 0
| 0
| 30.462312
| 0
| 10.772448
| 0
| 63.83
| 0
| 0
| 0
| 0
| 5.817863
| 10.772448
| 0
| 6.196844
| 24.265468
| 15.623155
| 5.84267
| 0
| 0
| 0
| 9.640093
| 2.496343
| 5.868131
| 7.790897
| 1.704537
| 0
| 0
| 0
| 12
| 3
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 0.9154
| 47.3481
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C2C(=C1)C=NN=C2NN
|
3,636
| 9.990681
| 9.990681
| 0.281906
| -0.524769
| 0.685818
| 207.229
| 194.125
| 207.089543
| 80
| 0
| 0.230801
| -0.453585
| 0.453585
| 0.230801
| 1.333333
| 2.066667
| 2.866667
| 16.696758
| 9.975956
| 2.259806
| -2.302237
| 2.385679
| -2.312995
| 5.496041
| 0.01265
| 2.683681
| 2.096598
| 405.064662
| 10.413849
| 8.564295
| 8.564295
| 7.25402
| 5.062367
| 5.062367
| 4.00856
| 4.00856
| 3.063943
| 3.063943
| 2.113179
| 2.113179
| -1.26
| 5,297.586549
| 9.001526
| 3.115618
| 1.290886
| 88.025609
| 14.580253
| 6.227901
| 11.499024
| 6.792942
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 0
| 31.164679
| 12.108208
| 0
| 14.580253
| 0
| 0
| 4.89991
| 0
| 12.648723
| 20.385371
| 23.259637
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 30.391808
| 6.420822
| 0
| 17.354804
| 12.132734
| 0
| 0
| 0
| 41.93
| 6.227901
| 5.106527
| 0
| 6.792942
| 0
| 35.591505
| 0
| 0
| 24.080316
| 0
| 9.473726
| 10.605384
| 0
| 1.921166
| 9.990681
| 2.095231
| 1.535744
| 3.866944
| 0.419213
| 1.150766
| 1.914871
| 0.454545
| 15
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 4
| 0
| 0
| 0
| 0
| 3
| 0.8941
| 53.8588
| 0
| 1
| 1
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC3=C(C=C2C1O)OCO3
|
3,637
| 11.633654
| 11.633654
| 0.01427
| -4.069104
| 0.654458
| 297.745
| 289.681
| 296.964475
| 94
| 0
| 0.243665
| -0.370402
| 0.370402
| 0.243665
| 1.352941
| 2
| 2.588235
| 35.495694
| 10.290482
| 2.264472
| -2.197806
| 2.317156
| -2.343832
| 7.899931
| 0.580742
| 2.13485
| 2.790494
| 683.315512
| 12.844935
| 8.266612
| 10.655534
| 7.716162
| 4.315531
| 7.722978
| 3.325126
| 6.997547
| 2.171165
| 4.987914
| 1.417328
| 3.702353
| -0.87
| 4,303.857521
| 12.583385
| 3.817542
| 2.239215
| 103.054947
| 5.316789
| 9.790967
| 0
| 20.046582
| 0
| 0
| 0
| 21.974568
| 4.722095
| 0
| 11.60094
| 12.132734
| 0
| 17.378711
| 16.835594
| 37.334908
| 0
| 4.722095
| 5.138974
| 9.790967
| 11.98548
| 17.155367
| 0
| 0
| 15.177857
| 5.687386
| 0
| 11.60094
| 23.504285
| 20.046582
| 0
| 0
| 21.923701
| 5.022633
| 0
| 0
| 118.36
| 24.942066
| 16.835594
| 0
| 22.274194
| 0
| 6.066367
| 6.066367
| 0
| 0
| 10.038883
| 16.739914
| 47.878808
| 5.724557
| -0.621142
| 7.529964
| 0.237176
| 0
| 2.149321
| 0
| 0.01427
| -7.801843
| 0.142857
| 17
| 4
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 3
| 10
| 1
| 0
| 0
| 0
| 2
| -0.3513
| 61.6364
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
|
3,638
| 12.361571
| 12.361571
| 0.069679
| -1.543732
| 0.696016
| 362.466
| 332.226
| 362.209324
| 144
| 0
| 0.189629
| -0.392773
| 0.392773
| 0.189629
| 1.230769
| 1.961538
| 2.653846
| 16.315822
| 9.451054
| 2.676316
| -2.600564
| 2.670839
| -2.615899
| 5.914685
| -0.181798
| 2.862036
| 1.735083
| 683.888922
| 18.905413
| 15.701743
| 15.701743
| 12.170505
| 9.957047
| 9.957047
| 9.55734
| 9.55734
| 8.653267
| 8.653267
| 7.28102
| 7.28102
| -1.04
| 715,692.138165
| 18.329215
| 5.727623
| 2.138229
| 154.030911
| 15.319582
| 12.207933
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 19.420579
| 67.769658
| 11.835812
| 6.103966
| 24.908657
| 11.56649
| 0
| 0
| 28.583699
| 70.498243
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 45.197971
| 9.589074
| 28.583699
| 58.793226
| 11.649125
| 0
| 0
| 0
| 94.83
| 29.510135
| 24.908657
| 0
| 28.951954
| 19.262465
| 25.683286
| 5.573105
| 6.07602
| 6.923737
| 6.923737
| 0
| 0
| 0
| 24.256967
| 31.725521
| -1.231975
| 0.139947
| 0
| 5.735066
| 3.457808
| 0
| 0.809524
| 26
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 5
| 2
| 3
| 0
| 3
| 4
| 1.7816
| 95.1424
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
|
3,639
| 12.870043
| 12.870043
| 0.041293
| -1.584704
| 0.700523
| 404.503
| 372.247
| 404.219889
| 160
| 0
| 0.302566
| -0.457742
| 0.457742
| 0.302566
| 1.206897
| 1.931034
| 2.62069
| 16.536006
| 9.451037
| 2.678474
| -2.600555
| 2.671289
| -2.61697
| 5.91737
| -0.183867
| 2.914543
| 1.65462
| 786.237565
| 21.18987
| 17.571026
| 17.571026
| 13.526347
| 10.837743
| 10.837743
| 10.179483
| 10.179483
| 8.916186
| 8.916186
| 7.436803
| 7.436803
| -1.53
| 2,615,370.761021
| 20.731066
| 6.741324
| 2.85798
| 171.241629
| 14.949918
| 5.601051
| 12.390127
| 5.783245
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 19.420579
| 67.769658
| 18.759549
| 6.103966
| 29.333529
| 17.535795
| 0
| 0
| 28.583699
| 77.42198
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 46.060749
| 19.120475
| 28.583699
| 65.716963
| 11.649125
| 0
| 0
| 0
| 100.9
| 35.47944
| 24.596666
| 0
| 28.951954
| 19.262465
| 31.256391
| 6.923737
| 6.07602
| 6.923737
| 6.923737
| 4.736863
| 4.885879
| 0
| 35.966645
| 22.75742
| -1.358548
| -0.462239
| 0
| 5.536159
| 4.924684
| 0
| 0.782609
| 29
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 6
| 3
| 3
| 0
| 3
| 4
| 2.3524
| 104.6896
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
|
3,640
| 13.074302
| 13.074302
| 0.032451
| -1.370861
| 0.647528
| 432.557
| 396.269
| 432.251189
| 172
| 0
| 0.306288
| -0.450319
| 0.450319
| 0.306288
| 1.193548
| 1.935484
| 2.612903
| 16.56106
| 9.450596
| 2.698599
| -2.603068
| 2.679544
| -2.628036
| 5.923146
| -0.201828
| 2.99974
| 1.72513
| 816.829857
| 22.604084
| 18.98524
| 18.98524
| 14.625012
| 11.906473
| 11.906473
| 10.748152
| 10.748152
| 9.352597
| 9.352597
| 7.935126
| 7.935126
| -1.53
| 7,603,813.77312
| 22.656379
| 7.803378
| 3.158558
| 183.971513
| 14.949918
| 6.606882
| 11.384296
| 5.783245
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 26.344316
| 74.19048
| 18.256634
| 6.103966
| 29.333529
| 17.535795
| 0
| 0
| 28.583699
| 90.263623
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 46.060749
| 19.120475
| 28.583699
| 78.558606
| 11.649125
| 0
| 0
| 0
| 100.9
| 35.47944
| 24.596666
| 0
| 35.372775
| 25.683286
| 31.256391
| 0
| 6.07602
| 13.847474
| 6.923737
| 4.736863
| 5.922825
| 0
| 37.627486
| 21.268196
| -1.121423
| -0.319975
| 0
| 6.481429
| 5.391462
| 0
| 0.8
| 31
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 6
| 5
| 3
| 0
| 3
| 4
| 3.1326
| 113.9236
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
|
3,641
| 13.091856
| 13.091856
| 0.018543
| -1.712057
| 0.510837
| 462.539
| 428.267
| 462.225368
| 182
| 0
| 0.306313
| -0.481219
| 0.481219
| 0.306313
| 1.121212
| 1.848485
| 2.545455
| 16.53718
| 9.451036
| 2.678763
| -2.600564
| 2.671448
| -2.617063
| 5.919119
| -0.184121
| 3.016792
| 1.526847
| 908.082987
| 24.181434
| 19.340701
| 19.340701
| 15.420194
| 11.972581
| 11.972581
| 10.953648
| 10.953648
| 9.4169
| 9.4169
| 7.696829
| 7.696829
| -2.06
| 16,686,697.622995
| 24.076881
| 8.307523
| 3.750683
| 192.927269
| 20.056445
| 5.601051
| 12.390127
| 5.783245
| 0
| 11.938611
| 19.178149
| 0
| 0
| 0
| 19.420579
| 67.769658
| 11.835812
| 18.94561
| 39.234594
| 23.5051
| 0
| 0
| 28.583699
| 83.339886
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 57.136582
| 23.915012
| 28.583699
| 71.634869
| 11.649125
| 0
| 0
| 0
| 138.2
| 41.448745
| 29.391204
| 0
| 54.63524
| 12.841643
| 24.835569
| 0
| 6.07602
| 6.923737
| 6.923737
| 9.84339
| 4.973102
| 0
| 47.490046
| 31.629016
| -1.681893
| -2.20412
| 0
| 4.296463
| 3.414053
| 0
| 0.76
| 33
| 3
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 3
| 8
| 6
| 3
| 0
| 3
| 4
| 2.1973
| 115.8854
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O
|
3,642
| 12.765599
| 12.765599
| 0.025777
| -5.329487
| 0.605363
| 440.429
| 411.197
| 440.161102
| 168
| 0
| 0.190316
| -0.789862
| 0.789862
| 0.190316
| 1.266667
| 1.966667
| 2.633333
| 31.204463
| 9.451052
| 2.677607
| -2.600985
| 2.671999
| -2.616859
| 7.427686
| -0.340925
| 2.909487
| 1.639548
| 847.944427
| 22.11252
| 17.334736
| 18.229163
| 13.816951
| 10.659792
| 12.120385
| 10.119877
| 11.272503
| 8.863418
| 9.308745
| 7.407309
| 7.682677
| -0.89
| 3,338,391.771643
| 22.309163
| 7.056101
| 3.190508
| 175.488301
| 29.088673
| 12.207933
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 19.420579
| 67.769658
| 11.835812
| 13.926664
| 38.677748
| 19.389187
| 0
| 0
| 28.583699
| 70.498243
| 6.606882
| 11.649125
| 0
| 0
| 9.786823
| 0
| 0
| 7.822697
| 40.091444
| 18.67787
| 28.583699
| 58.793226
| 11.649125
| 0
| 0
| 0
| 147.02
| 37.332832
| 34.154001
| 0
| 41.793597
| 19.262465
| 18.414748
| 0
| 12.999757
| 0
| 11.447484
| 0
| 14.953414
| 0
| 46.300795
| 22.609522
| -1.963057
| -0.688073
| 0
| 4.586906
| 2.918869
| -5.329487
| 0.809524
| 30
| 2
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 8
| 2
| 9
| 4
| 3
| 0
| 3
| 4
| 0.6346
| 101.6151
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O
|
3,643
| 12.821154
| 12.821154
| 0.005473
| -4.829487
| 0.483921
| 442.445
| 411.197
| 442.175655
| 168
| 0
| 0.469508
| -0.392773
| 0.469508
| 0.392773
| 1.233333
| 1.933333
| 2.6
| 31.204463
| 9.451052
| 2.678477
| -2.600716
| 2.672393
| -2.616446
| 7.458663
| -0.181596
| 2.909487
| 1.639548
| 847.944427
| 22.11252
| 17.412667
| 18.307094
| 13.816951
| 10.694643
| 12.22494
| 10.16324
| 11.402593
| 8.873479
| 9.338927
| 7.412339
| 7.697768
| -0.89
| 3,338,391.771643
| 22.309163
| 7.056101
| 3.190508
| 175.488301
| 19.999878
| 12.207933
| 11.56649
| 0
| 0
| 7.822697
| 14.112822
| 4.565048
| 0
| 0
| 19.420579
| 67.769658
| 11.835812
| 6.103966
| 38.677748
| 19.389187
| 0
| 0
| 28.583699
| 70.498243
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 49.878267
| 18.67787
| 28.583699
| 58.793226
| 11.649125
| 0
| 0
| 0
| 141.36
| 37.332832
| 24.367177
| 0
| 41.793597
| 19.262465
| 18.414748
| 0
| 6.07602
| 6.923737
| 11.447484
| 9.786823
| 15.397859
| 0
| 42.630366
| 22.670338
| -1.836267
| -0.521928
| 0
| 4.789
| 3.089008
| -4.829487
| 0.809524
| 30
| 4
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 4
| 9
| 4
| 3
| 0
| 3
| 4
| 1.8986
| 106.0527
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O
|
3,644
| 5.47213
| 5.47213
| 0.296057
| 0.296057
| 0.71717
| 221.256
| 206.136
| 221.105193
| 86
| 0
| 0.231017
| -0.492358
| 0.492358
| 0.231017
| 1.375
| 2.25
| 3.0625
| 16.701391
| 9.97809
| 2.269718
| -2.264379
| 2.457266
| -2.264586
| 5.601863
| 0.17067
| 2.733091
| 2.155678
| 430.762316
| 11.120956
| 9.577736
| 9.577736
| 7.792025
| 5.462097
| 5.462097
| 4.269062
| 4.269062
| 3.209761
| 3.209761
| 2.374025
| 2.374025
| -1.42
| 8,893.47745
| 9.781107
| 3.55711
| 1.332557
| 94.709863
| 19.110499
| 0
| 11.499024
| 12.542454
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.098312
| 18.652964
| 7.109798
| 14.210589
| 0
| 0
| 4.89991
| 0
| 12.965578
| 27.495168
| 17.19327
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 0
| 32.395078
| 12.965578
| 0
| 11.126903
| 6.066367
| 0
| 0
| 0
| 30.93
| 0
| 0
| 0
| 0
| 6.792942
| 36.75887
| 11.126903
| 7.109798
| 0
| 18.013949
| 14.210589
| 16.346219
| 0
| 2.284777
| 0
| 2.555278
| 2.424308
| 2.090463
| 1.040509
| 2.287074
| 3.804705
| 0.5
| 16
| 0
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 0
| 4
| 1
| 0
| 0
| 0
| 3
| 1.4118
| 59.155
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC3=C(C(=C2C1)OC)OCO3
|
3,645
| 12.828472
| 12.828472
| 0.304214
| -4.992936
| 0.669984
| 331.297
| 323.233
| 330.990832
| 112
| 0
| 0.417299
| -0.370432
| 0.417299
| 0.370432
| 1.25
| 1.85
| 2.35
| 32.234698
| 10.160194
| 2.389163
| -2.218226
| 2.383948
| -2.349767
| 7.899637
| -0.139436
| 2.243338
| 2.867739
| 770.892216
| 15.344935
| 9.522541
| 11.155534
| 8.927487
| 4.943495
| 7.972978
| 3.888623
| 7.153843
| 2.524249
| 4.916236
| 1.682638
| 3.631835
| -1.37
| 14,085.917649
| 15.027159
| 4.31105
| 2.586795
| 111.613229
| 5.316789
| 4.895483
| 0
| 20.046582
| 0
| 6.176299
| 0
| 21.974568
| 17.89334
| 0
| 0
| 12.132734
| 0
| 22.815012
| 30.006839
| 25.733969
| 0
| 4.722095
| 5.138974
| 15.967265
| 11.98548
| 17.696186
| 0
| 0
| 15.177857
| 18.858631
| 0
| 0
| 23.504285
| 26.222881
| 0
| 5.563451
| 21.923701
| 0
| 0
| 0
| 118.36
| 41.577299
| 30.006839
| 0
| 12.356077
| 12.132734
| 0
| 0
| 0
| 4.722095
| 5.316789
| 5.138974
| 86.250055
| 0
| -1.904074
| 7.096029
| -1.868681
| 0
| 0.801042
| -4.992936
| -0.304214
| -8.827222
| 0.25
| 20
| 4
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 3
| 12
| 1
| 0
| 0
| 0
| 2
| 0.0141
| 61.6284
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
|
3,646
| 12.492664
| 12.492664
| 0.172454
| -0.365926
| 0.786934
| 285.343
| 266.191
| 285.136493
| 110
| 0
| 0.173755
| -0.504246
| 0.504246
| 0.173755
| 1.428571
| 2.285714
| 3.142857
| 16.509273
| 9.515167
| 2.649719
| -2.565294
| 2.623549
| -2.649447
| 5.887251
| -0.137706
| 2.827161
| 1.833036
| 670.244221
| 14.353007
| 12.133209
| 12.133209
| 10.125864
| 7.876397
| 7.876397
| 7.099755
| 7.099755
| 6.385909
| 6.385909
| 5.520444
| 5.520444
| -1.55
| 132,503.361973
| 12.040005
| 3.609884
| 1.201939
| 123.251577
| 14.7433
| 0
| 23.386235
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 50.402618
| 23.441104
| 0
| 14.637928
| 5.783245
| 0
| 4.89991
| 5.917906
| 43.244084
| 13.592428
| 23.259637
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 41.527918
| 16.630349
| 5.917906
| 30.389368
| 12.132734
| 0
| 0
| 0
| 49.77
| 0
| 9.901065
| 0
| 23.051714
| 24.13008
| 31.370673
| 5.563451
| 6.066367
| 6.066367
| 11.947582
| 4.736863
| 6.038807
| 0
| 14.947588
| 10.198565
| 2.260602
| 1.495101
| 4.256612
| 3.183747
| 1.00282
| 2.19949
| 0.588235
| 21
| 1
| 4
| 2
| 2
| 4
| 1
| 0
| 1
| 4
| 1
| 4
| 0
| 1
| 1
| 2
| 5
| 1.6303
| 76.6708
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
|
3,647
| 11.177684
| 11.177684
| 0.225325
| -0.469248
| 0.93524
| 326.44
| 300.232
| 326.199428
| 128
| 0
| 0.119124
| -0.496743
| 0.496743
| 0.119124
| 1.375
| 2.25
| 2.958333
| 16.465327
| 9.723895
| 2.420514
| -2.509283
| 2.423112
| -2.547179
| 5.834866
| -0.056175
| 2.661658
| 1.675557
| 732.650671
| 16.681434
| 14.481575
| 14.481575
| 11.70704
| 9.056764
| 9.056764
| 7.243165
| 7.243165
| 6.12597
| 6.12597
| 4.709466
| 4.709466
| -1.65
| 512,499.659037
| 15.853215
| 6.337902
| 2.579451
| 143.003029
| 9.84339
| 5.749512
| 0
| 0
| 0
| 0
| 9.883888
| 0
| 0
| 0
| 13.344559
| 61.051132
| 24.169665
| 18.730465
| 9.84339
| 10.902925
| 0
| 9.883888
| 11.835812
| 38.332009
| 20.19931
| 36.025763
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 41.231567
| 0
| 11.835812
| 37.85362
| 30.462312
| 0
| 10.902925
| 0
| 45.59
| 6.103966
| 5.106527
| 0
| 6.041841
| 0
| 53.562035
| 12.841643
| 13.306641
| 24.265468
| 16.807625
| 4.736863
| 5.360648
| 0
| 6.943041
| 12.176794
| 1.888196
| 2.37429
| 8.066107
| 4.973306
| 4.54666
| 1.670956
| 0.55
| 24
| 1
| 4
| 0
| 3
| 3
| 1
| 1
| 2
| 4
| 1
| 4
| 4
| 0
| 3
| 3
| 5
| 3.3972
| 95.1208
| 0
| 1
| 1
| 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
| 1
| 0
| 4
| 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
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
|
3,648
| 12.267222
| 12.267222
| 0.882963
| -2.071574
| 0.390157
| 148.093
| 143.053
| 148.02842
| 56
| 0
| 0.323122
| -0.370032
| 0.370032
| 0.323122
| 1.5
| 2.1
| 2.6
| 19.144463
| 10.262922
| 2.332123
| -2.208462
| 1.995359
| -2.589558
| 5.988864
| -0.130812
| 1.82359
| 2.659848
| 183.341517
| 7.723615
| 4.796375
| 4.796375
| 4.609061
| 2.545349
| 2.545349
| 1.809314
| 1.809314
| 1.043388
| 1.043388
| 0.567787
| 0.567787
| -1.17
| 153.18156
| 6.94325
| 2.218962
| 1.055542
| 55.210784
| 10.423316
| 0
| 6.227901
| 6.171675
| 5.90718
| 6.031115
| 10.111326
| 9.184952
| 0
| 0
| 0
| 0
| 0
| 0
| 19.086017
| 11.938294
| 0
| 10.633577
| 0
| 12.399577
| 0
| 0
| 0
| 0
| 10.633577
| 9.184952
| 0
| 0
| 29.444398
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 78.43
| 24.337871
| 13.979489
| 0
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 5.106527
| 12.267222
| 0
| 20.567685
| 11.955278
| 0
| -1.114583
| -0.882963
| -3.792639
| 0
| 0
| 0.5
| 10
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 6
| 0
| 0
| 1
| 1
| 1
| -1.5177
| 27.5772
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1(C(NC(=O)NC1=O)O)F
|
3,649
| 8.959544
| 8.959544
| 0.180132
| 0.180132
| 0.668496
| 151.209
| 138.105
| 151.099714
| 60
| 0
| 0.115095
| -0.507967
| 0.507967
| 0.115095
| 1.363636
| 1.909091
| 2.363636
| 16.254634
| 10.085314
| 1.959272
| -2.034507
| 2.098296
| -2.169864
| 5.257161
| 0.474716
| 1.929127
| 2.661217
| 215.509272
| 8.267585
| 6.618422
| 6.618422
| 5.181541
| 3.717459
| 3.717459
| 2.847855
| 2.847855
| 1.494018
| 1.494018
| 1.003816
| 1.003816
| -1.02
| 285.510741
| 8.0802
| 3.394163
| 2.596796
| 66.660354
| 10.840195
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 31.040744
| 6.041841
| 0
| 5.106527
| 0
| 0
| 0
| 5.733667
| 19.3864
| 0
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 11.148368
| 6.420822
| 0
| 12.487189
| 24.265468
| 0
| 0
| 0
| 46.25
| 0
| 0
| 0
| 6.041841
| 5.749512
| 11.984273
| 0
| 12.132734
| 19.056471
| 0
| 10.840195
| 0
| 0
| 0
| 8.959544
| 6.76461
| 0.304097
| 7.311892
| 0.861389
| 1.965136
| 0
| 0.333333
| 11
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 2
| 0
| 0
| 0
| 1
| 1.2819
| 45.4602
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)O)N
|
3,650
| 9.021902
| 9.021902
| 0.229373
| 0.229373
| 0.73178
| 335.879
| 309.671
| 335.17644
| 126
| 0
| 0.073705
| -0.395045
| 0.395045
| 0.073705
| 1.304348
| 2.130435
| 2.869565
| 35.495692
| 10.11099
| 2.076985
| -2.210296
| 2.248282
| -2.283447
| 6.308867
| 0.199047
| 2.535749
| 1.914106
| 620.238229
| 16.65649
| 13.926348
| 14.682277
| 11.13456
| 8.277122
| 8.655086
| 5.865466
| 6.301901
| 4.081595
| 4.316692
| 2.77527
| 2.941613
| -1.36
| 148,135.899918
| 17.985553
| 9.062255
| 5.341836
| 143.02439
| 15.323226
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 18.524677
| 57.120362
| 34.879685
| 12.123583
| 5.106527
| 28.191251
| 0
| 9.883888
| 0
| 32.730958
| 31.55794
| 35.484945
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 47.273408
| 0
| 0
| 26.689118
| 30.462312
| 5.022633
| 10.902925
| 0
| 48.39
| 0
| 0
| 0
| 6.606882
| 11.064474
| 49.066224
| 0
| 0
| 30.462312
| 29.048151
| 16.707467
| 0
| 6.031461
| 6.646461
| 14.402662
| 2.010812
| 0
| 8.191122
| 4.003936
| 7.324658
| 0
| 0.5
| 23
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 5
| 9
| 0
| 0
| 0
| 2
| 3.783
| 98.2715
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
|
3,651
| 13.056922
| 13.056922
| 0.033019
| -0.95289
| 0.386184
| 428.613
| 388.293
| 428.29266
| 172
| 0
| 0.306296
| -0.450438
| 0.450438
| 0.306296
| 1.032258
| 1.774194
| 2.483871
| 16.559971
| 9.459708
| 2.673669
| -2.587039
| 2.679508
| -2.58303
| 5.914898
| -0.188711
| 3.019678
| 1.594578
| 797.058147
| 22.440947
| 19.927676
| 19.927676
| 14.676323
| 12.64516
| 12.64516
| 11.278067
| 11.278067
| 9.922798
| 9.922798
| 8.140065
| 8.140065
| -1.45
| 8,344,610.257564
| 22.733574
| 8.154399
| 3.434352
| 187.11293
| 4.736863
| 0
| 17.167541
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 39.185959
| 87.535039
| 18.256634
| 0
| 19.120475
| 17.535795
| 0
| 0
| 28.583699
| 110.345859
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 23.136846
| 19.120475
| 28.583699
| 104.744808
| 11.649125
| 0
| 0
| 0
| 60.44
| 5.601051
| 14.383612
| 0
| 28.365776
| 37.016183
| 57.787395
| 5.573105
| 6.923737
| 6.07602
| 20.771212
| 4.736863
| 6.16052
| 0
| 37.844194
| 0
| 0.260672
| 1.660512
| 0
| 12.618608
| 8.372161
| 0
| 0.814815
| 31
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 4
| 6
| 3
| 0
| 3
| 4
| 5.9696
| 120.356
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C
|
3,652
| 9.88702
| 9.88702
| 0.030551
| -0.08273
| 0.334944
| 280.331
| 264.203
| 280.132411
| 106
| 0
| 0.123029
| -0.507309
| 0.507309
| 0.123029
| 0.857143
| 1.428571
| 1.952381
| 16.255368
| 10.067388
| 2.017746
| -2.02919
| 2.209159
| -2.101159
| 5.958838
| 0.473707
| 2.458318
| 2.207028
| 717.556877
| 15.405413
| 11.298067
| 11.298067
| 9.969234
| 6.271042
| 6.271042
| 4.556287
| 4.556287
| 3.018471
| 3.018471
| 1.811938
| 1.811938
| -3.08
| 48,920.525351
| 14.331659
| 5.917474
| 3.475508
| 122.10338
| 16.573862
| 17.420751
| 0
| 0
| 0
| 0
| 10.818567
| 0
| 0
| 0
| 48.550243
| 11.629819
| 16.690354
| 0
| 5.106527
| 23.82328
| 10.818567
| 0
| 11.467335
| 0
| 0
| 64.718375
| 0
| 5.749512
| 11.467335
| 0
| 5.749512
| 0
| 16.777767
| 0
| 10.818567
| 22.253806
| 42.464569
| 0
| 12.15204
| 0
| 119.97
| 0
| 5.106527
| 0
| 17.420751
| 16.690354
| 5.563451
| 6.066367
| 30.341488
| 18.208754
| 0
| 22.285902
| 0
| 0
| 0
| 24.526084
| 13.465
| 0.016623
| 12.053371
| 3.605589
| 0
| 0
| 0
| 21
| 7
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 5
| 5
| 4
| 0
| 0
| 0
| 2
| 2.13074
| 85.509
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N
|
3,653
| 9.981645
| 9.981645
| 0.443652
| -0.443652
| 0.706321
| 214.268
| 200.156
| 214.110613
| 82
| 0
| 0.08278
| -0.397822
| 0.397822
| 0.08278
| 1.3125
| 2.125
| 3
| 16.266389
| 9.904332
| 2.226624
| -2.227023
| 2.358917
| -2.137689
| 5.919143
| 0.156348
| 2.290945
| 2.362454
| 550.869046
| 11.120956
| 8.979849
| 8.979849
| 7.770857
| 5.621915
| 5.621915
| 4.311023
| 4.311023
| 3.275069
| 3.275069
| 2.474638
| 2.474638
| -1.61
| 7,083.602132
| 9.604263
| 3.45541
| 1.283387
| 93.920777
| 10.840195
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 18.199101
| 25.328832
| 22.33099
| 11.620667
| 5.106527
| 16.590311
| 0
| 4.983979
| 0
| 25.366431
| 5.733667
| 35.522848
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 10.090506
| 6.420822
| 0
| 30.202989
| 24.265468
| 0
| 10.902925
| 0
| 59.14
| 6.103966
| 5.106527
| 0
| 0
| 5.687386
| 41.422769
| 0
| 0
| 24.265468
| 4.983979
| 5.733667
| 0
| 0
| 4.586991
| 10.928126
| 9.575139
| 0
| 7.828004
| 2.248407
| 0
| 0
| 0.307692
| 16
| 3
| 3
| 1
| 0
| 1
| 1
| 1
| 2
| 3
| 2
| 3
| 0
| 0
| 0
| 0
| 3
| 2.1867
| 64.0532
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O
|
3,654
| 11.840466
| 11.840466
| 0.018202
| -3.865305
| 0.678889
| 286.353
| 268.209
| 286.098728
| 106
| 0
| 0.328194
| -0.39168
| 0.39168
| 0.328194
| 1.263158
| 1.894737
| 2.421053
| 32.233271
| 10.222627
| 2.163367
| -2.081573
| 2.097866
| -2.392457
| 7.896634
| 0.245409
| 2.383206
| 2.663421
| 511.03585
| 14.303119
| 10.718035
| 11.534532
| 8.99153
| 5.997514
| 7.480678
| 4.017018
| 5.69942
| 2.459177
| 3.806069
| 1.369758
| 2.298238
| -1.6
| 13,736.798169
| 15.457471
| 7.103192
| 4.879339
| 112.437312
| 10.423316
| 0
| 0
| 0
| 10.023291
| 6.031115
| 0
| 17.934429
| 0
| 0
| 25.477293
| 24.117007
| 6.544756
| 11.502365
| 18.318862
| 16.054406
| 0
| 10.038883
| 0
| 31.267746
| 6.544756
| 29.82892
| 0
| 0
| 10.038883
| 4.794537
| 0
| 0
| 26.100195
| 16.630173
| 0
| 25.328832
| 29.160952
| 0
| 0
| 0
| 95.5
| 16.054406
| 13.212334
| 0
| 11.502365
| 12.108208
| 12.841643
| 24.265468
| 0
| 11.645832
| 5.316789
| 5.106527
| 25.609542
| 0
| 11.370335
| 11.330793
| 0.603099
| 0
| 4.923836
| 1.702695
| 2.241671
| -3.865305
| 0.416667
| 19
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 7
| 6
| 0
| 0
| 0
| 1
| 0.9669
| 70.993
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
|
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
|
3,655
| 9.229167
| 9.229167
| 0.939815
| -0.939815
| 0.256644
| 76.055
| 72.023
| 76.027277
| 30
| 0
| 0.335391
| -0.349891
| 0.349891
| 0.335391
| 2
| 2.2
| 2.2
| 16.470004
| 11.174084
| 1.745272
| -1.788606
| 1.37632
| -2.247143
| 5.694614
| 0.168677
| 1.378783
| 2.847379
| 42.912609
| 4.284457
| 2.432812
| 2.432812
| 2.270056
| 0.966406
| 0.966406
| 0.476054
| 0.476054
| 0.110193
| 0.110193
| 0
| 0
| -0.77
| 9.651484
| 4.23
| 1.539598
| 3.23
| 28.538798
| 5.733667
| 0
| 0
| 0
| 0
| 6.031115
| 5.207253
| 10.274634
| 0
| 0
| 0
| 0
| 0
| 0
| 10.00179
| 6.031115
| 0
| 5.480097
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 11.213764
| 4.794537
| 0
| 0
| 11.238368
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 75.35
| 6.031115
| 4.794537
| 0
| 0
| 0
| 0
| 5.480097
| 0
| 0
| 5.733667
| 5.207253
| 0
| 0
| 9.229167
| 7.418981
| 5.458333
| 0
| -0.939815
| 0
| 0
| 0
| 0
| 5
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| -0.9561
| 14.5056
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C(=O)(N)NO
|
3,656
| 8.779094
| 8.779094
| 0.090898
| 0.090898
| 0.720292
| 374.912
| 347.696
| 374.176106
| 140
| 0
| 0.069786
| -0.39398
| 0.39398
| 0.069786
| 0.884615
| 1.538462
| 2.192308
| 35.495692
| 9.96183
| 2.257105
| -2.394114
| 2.298446
| -2.481842
| 6.300899
| 0.052189
| 2.689136
| 1.659766
| 642.82047
| 18.192024
| 15.05821
| 15.814139
| 12.775188
| 9.231299
| 9.609264
| 6.57836
| 7.014796
| 4.860561
| 5.112537
| 3.499897
| 3.625885
| -1.43
| 1,096,995.479438
| 19.334868
| 10.046712
| 5.286236
| 160.497858
| 9.84339
| 0
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 54.065509
| 23.259637
| 37.746415
| 25.862487
| 9.84339
| 11.60094
| 0
| 9.799819
| 0
| 6.041841
| 52.544428
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 67.450775
| 4.736863
| 0
| 17.168744
| 54.597304
| 5.022633
| 0
| 0
| 35.94
| 0
| 0
| 0
| 12.648723
| 13.213764
| 37.746415
| 11.126903
| 0
| 12.132734
| 52.264389
| 21.44433
| 5.391908
| 6.090422
| 4.973651
| 9.550631
| 2.592482
| 0
| 19.142892
| 0
| 6.202457
| 0
| 0.428571
| 26
| 1
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 5
| 8
| 0
| 1
| 1
| 3
| 3.0559
| 105.6548
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
3,657
| 10.741675
| 10.741675
| 0.253691
| -2.476744
| 0.152994
| 527.524
| 490.228
| 527.232638
| 210
| 0
| 0.314273
| -0.394657
| 0.394657
| 0.314273
| 0.944444
| 1.611111
| 2.222222
| 16.926703
| 9.838927
| 2.67093
| -2.462754
| 2.450035
| -2.68506
| 5.046623
| -0.438834
| 3.26647
| 1.622803
| 755.645006
| 26.524215
| 19.555225
| 19.555225
| 16.988437
| 11.820947
| 11.820947
| 9.716105
| 9.716105
| 7.416801
| 7.416801
| 5.228093
| 5.228093
| -0.64
| 87,883,307.402482
| 28.370133
| 10.852192
| 4.68401
| 205.801066
| 81.320657
| 48.831731
| 12.393993
| 0
| 0
| 5.973171
| 0
| 0
| 0
| 0
| 0
| 13.468494
| 12.083682
| 31.463538
| 64.536534
| 0
| 0
| 5.316789
| 11.467335
| 103.953173
| 20.261436
| 0
| 0
| 0
| 16.784124
| 0
| 0
| 0
| 158.646006
| 23.684315
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 272.06
| 110.746115
| 40.852219
| 0
| 6.420822
| 0
| 0
| 0
| 7.047672
| 0
| 5.316789
| 35.15165
| 28.715272
| 0
| 0
| 85.611245
| 11.795517
| -2.476744
| -2.498012
| -17.668166
| -1.333654
| 1.604542
| 1
| 36
| 13
| 16
| 1
| 3
| 4
| 0
| 0
| 0
| 16
| 11
| 16
| 6
| 1
| 3
| 4
| 4
| -7.2706
| 114.5119
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
|
3,658
| 11.873393
| 11.873393
| 0.024941
| -0.423499
| 0.647703
| 324.138
| 314.058
| 323.001787
| 98
| 0
| 0.294584
| -0.367677
| 0.367677
| 0.294584
| 1.263158
| 2.052632
| 2.736842
| 79.918732
| 9.831845
| 2.40359
| -2.175862
| 2.32169
| -2.33516
| 9.113886
| -0.114561
| 2.83815
| 1.984149
| 604.206803
| 13.56855
| 9.759716
| 11.345713
| 9.058551
| 5.77204
| 6.565038
| 4.435485
| 5.247963
| 3.288549
| 3.730201
| 2.480015
| 2.95583
| -1.83
| 28,432.585688
| 12.216481
| 4.37329
| 2.012084
| 116.447888
| 11.050456
| 16.029677
| 0
| 5.959555
| 11.814359
| 0
| 9.589074
| 9.984809
| 4.992405
| 0
| 0
| 28.426786
| 18.380568
| 0
| 9.589074
| 45.127228
| 0
| 5.316789
| 32.546694
| 6.420822
| 6.544756
| 10.682327
| 0
| 0
| 11.050456
| 0
| 0
| 15.929944
| 35.74204
| 9.589074
| 11.835812
| 6.420822
| 25.659542
| 0
| 0
| 0
| 109.27
| 5.90718
| 9.589074
| 0
| 23.702546
| 28.995255
| 0
| 0
| 0
| 6.07602
| 36.223947
| 5.733667
| 0.592117
| 3.260042
| 35.414114
| 2.75713
| 6.16603
| -1.153198
| 0
| 2.411498
| 0.468932
| 0
| 0.363636
| 19
| 3
| 7
| 0
| 3
| 3
| 0
| 0
| 0
| 5
| 2
| 8
| 1
| 0
| 1
| 1
| 3
| -0.2745
| 73.1161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 3
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
|
3,659
| 12.362391
| 12.362391
| 0.003669
| -0.566195
| 0.86059
| 289.375
| 266.191
| 289.167794
| 114
| 0
| 0.31555
| -0.461724
| 0.461724
| 0.31555
| 1.285714
| 1.904762
| 2.47619
| 16.545023
| 9.981041
| 2.399917
| -2.357986
| 2.355689
| -2.434594
| 5.780669
| -0.154824
| 2.716184
| 1.632678
| 476.068405
| 14.819626
| 12.44261
| 12.44261
| 10.185872
| 7.769562
| 7.769562
| 6.22661
| 6.22661
| 5.006837
| 5.006837
| 3.705569
| 3.705569
| -1.39
| 86,059.572956
| 14.543228
| 6.1594
| 2.965447
| 125.263239
| 14.7433
| 12.021872
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 38.29441
| 12.083682
| 6.606882
| 14.637928
| 5.969305
| 0
| 4.89991
| 0
| 49.788841
| 13.654554
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 47.817944
| 9.5314
| 0
| 37.164644
| 30.331835
| 0
| 0
| 0
| 49.77
| 5.917906
| 9.901065
| 0
| 18.680154
| 12.083682
| 18.405095
| 12.841643
| 0
| 30.331835
| 11.947582
| 4.736863
| 5.702325
| 0
| 14.784075
| 9.52867
| 0.820277
| -0.860035
| 10.470209
| 4.259639
| -0.206025
| 2.167531
| 0.588235
| 21
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 4
| 4
| 0
| 2
| 2
| 3
| 1.9309
| 79.9558
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
|
3,660
| 14.999486
| 14.999486
| 0.11738
| -1.831755
| 0.211192
| 536.797
| 484.381
| 536.38656
| 216
| 0
| 0.183681
| -0.510806
| 0.510806
| 0.183681
| 0.897436
| 1.435897
| 1.923077
| 16.264324
| 9.375681
| 2.754067
| -2.608523
| 2.670464
| -2.70627
| 6.332345
| -0.179967
| 2.81471
| 3.091197
| 1,141.024405
| 29.921921
| 26.378701
| 26.378701
| 17.983353
| 14.586434
| 14.586434
| 13.463504
| 13.463504
| 8.975701
| 8.975701
| 6.711016
| 6.711016
| -2.49
| 98,392,034.155397
| 32.720434
| 12.353226
| 5.85715
| 236.966406
| 5.106527
| 5.759165
| 22.764725
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 67.36771
| 105.247724
| 11.491011
| 5.41499
| 19.490139
| 17.349735
| 0
| 0
| 28.080784
| 114.686039
| 0
| 57.928768
| 0
| 0
| 0
| 0
| 0
| 0
| 22.456262
| 14.383612
| 28.080784
| 114.686039
| 57.928768
| 0
| 0
| 0
| 71.44
| 27.946122
| 19.490139
| 0
| 41.658309
| 25.683286
| 16.719314
| 5.573105
| 13.847474
| 74.465675
| 12.15204
| 0
| 0
| 0
| 44.289034
| 11.889812
| 0.582733
| -1.927279
| 0
| 10.978337
| 21.604029
| 0
| 0.628571
| 39
| 1
| 4
| 2
| 0
| 2
| 0
| 0
| 0
| 4
| 1
| 4
| 11
| 1
| 0
| 1
| 2
| 8.9897
| 161.4028
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
|
3,661
| 13.357201
| 13.357201
| 0.043065
| -0.483063
| 0.12335
| 504.45
| 488.322
| 504.084517
| 184
| 0
| 0.190017
| -0.50714
| 0.50714
| 0.190017
| 0.368421
| 0.657895
| 1.026316
| 16.280194
| 9.775244
| 2.326602
| -2.253167
| 2.595615
| -2.082534
| 6.514491
| 0.449592
| 2.821906
| 2.039654
| 2,336.077762
| 26.684834
| 19.809179
| 19.809179
| 18.039489
| 11.80929
| 11.80929
| 10.160052
| 10.160052
| 8.245327
| 8.245327
| 6.982754
| 6.982754
| -5.24
| 467,735,085.494318
| 20.903169
| 6.001745
| 1.931576
| 209.95846
| 30.639164
| 34.497071
| 10.857581
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 47.87956
| 55.222528
| 21.544897
| 30.639164
| 75.407139
| 0
| 0
| 0
| 13.847474
| 0
| 55.839026
| 0
| 34.497071
| 10.857581
| 0
| 34.497071
| 0
| 30.639164
| 0
| 13.847474
| 11.126903
| 33.854543
| 0
| 75.407139
| 0
| 155.52
| 45.354652
| 40.228239
| 0
| 43.089794
| 43.444248
| 12.132734
| 12.132734
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 26.714401
| 69.623605
| 0.175104
| -2.753937
| 4.770236
| 0
| 3.47059
| 0
| 0.066667
| 38
| 6
| 8
| 0
| 0
| 0
| 8
| 0
| 8
| 8
| 6
| 8
| 0
| 0
| 0
| 0
| 8
| 5.08104
| 145.7308
| 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
| 2
| 0
| 0
| 0
| 8
| 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
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
|
3,662
| 13.517276
| 13.517276
| 0.055529
| -1.782127
| 0.221383
| 546.528
| 520.32
| 546.152597
| 206
| 0
| 0.193568
| -0.503722
| 0.503722
| 0.193568
| 0.75
| 1.225
| 1.675
| 16.481558
| 9.766023
| 2.457873
| -2.317546
| 2.589813
| -2.38354
| 6.385089
| -0.123592
| 2.994852
| 2.197594
| 2,043.362084
| 28.996753
| 22.638536
| 22.638536
| 18.942325
| 12.460515
| 12.460515
| 10.387478
| 10.387478
| 8.20341
| 8.20341
| 6.886569
| 6.886569
| -4.57
| 702,088,144.928447
| 25.694355
| 8.217064
| 2.883076
| 226.102125
| 34.267034
| 17.282269
| 33.855628
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 24.619923
| 51.225356
| 50.730595
| 39.061571
| 48.873039
| 0
| 0
| 0
| 31.787253
| 28.43919
| 43.706292
| 0
| 34.497071
| 29.805033
| 0
| 34.497071
| 0
| 55.143068
| 11.215359
| 0
| 30.892283
| 21.721809
| 0
| 43.089794
| 0
| 148.82
| 39.658806
| 29.703194
| 0
| 56.527217
| 27.108348
| 0
| 54.419399
| 0
| 0
| 0
| 18.947452
| 22.540456
| 0
| 40.308445
| 36.50475
| -2.453715
| -2.55092
| 2.434844
| -0.186789
| 2.779888
| 5.37304
| 0.3
| 40
| 3
| 10
| 1
| 0
| 1
| 5
| 0
| 5
| 10
| 3
| 10
| 5
| 0
| 0
| 0
| 6
| 3.3207
| 148.6654
| 0
| 1
| 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
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 4
| 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(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
|
3,663
| 13.503629
| 13.503629
| 0.010833
| -0.74298
| 0.25365
| 530.529
| 504.321
| 530.157682
| 200
| 0
| 0.193568
| -0.503722
| 0.503722
| 0.193568
| 0.717949
| 1.205128
| 1.666667
| 16.481201
| 9.792399
| 2.394797
| -2.253449
| 2.584017
| -2.195949
| 6.384457
| -0.118964
| 3.023611
| 2.185371
| 1,993.481042
| 28.074103
| 22.268673
| 22.268673
| 18.619029
| 12.413612
| 12.413612
| 10.079595
| 10.079595
| 8.195748
| 8.195748
| 6.850181
| 6.850181
| -4.53
| 543,672,210.961345
| 24.786685
| 8.232573
| 2.869952
| 221.307891
| 29.160507
| 17.282269
| 33.855628
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 6.923737
| 30.034913
| 50.72244
| 39.211639
| 33.955044
| 48.873039
| 0
| 0
| 5.917906
| 26.186202
| 28.43919
| 43.706292
| 0
| 34.497071
| 29.805033
| 0
| 34.497071
| 0
| 44.43549
| 11.215359
| 5.917906
| 30.892283
| 21.721809
| 0
| 43.089794
| 0
| 128.59
| 16.775487
| 24.596666
| 0
| 56.97067
| 49.86507
| 0
| 47.495662
| 0
| 6.923737
| 0
| 18.947452
| 22.731802
| 0
| 40.235941
| 25.514618
| -0.016425
| -1.423896
| 2.531006
| 0.292378
| 3.358291
| 5.609618
| 0.3
| 39
| 2
| 9
| 1
| 0
| 1
| 5
| 0
| 5
| 9
| 2
| 9
| 5
| 0
| 0
| 0
| 6
| 4.2058
| 147.2056
| 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
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 4
| 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
|
CC1CC2=C3C4=C(C1C(=O)C)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
|
3,664
| 12.803631
| 12.803631
| 0.092834
| -0.391036
| 0.397328
| 376.493
| 344.237
| 376.224974
| 150
| 0
| 0.302423
| -0.46177
| 0.46177
| 0.302423
| 1.148148
| 1.814815
| 2.481481
| 16.622233
| 9.561683
| 2.617111
| -2.483082
| 2.5704
| -2.49382
| 5.96334
| -0.155077
| 3.376192
| 1.719179
| 696.816706
| 19.775656
| 17.170633
| 17.170633
| 12.460798
| 10.209892
| 10.209892
| 10.113204
| 10.113204
| 7.786966
| 7.786966
| 5.74431
| 5.74431
| -1.2
| 1,226,307.156426
| 19.131019
| 5.898831
| 3.167233
| 161.353788
| 14.210589
| 6.103966
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 20.42641
| 50.01594
| 25.683286
| 23.410034
| 23.799663
| 11.75255
| 0
| 0
| 17.250803
| 96.236795
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 41.266551
| 23.799663
| 17.250803
| 66.722794
| 12.15204
| 0
| 0
| 0
| 68.43
| 6.103966
| 9.589074
| 0
| 52.413387
| 18.414748
| 19.262465
| 6.923737
| 0
| 0
| 34.273884
| 14.210589
| 17.920967
| 0
| 24.678649
| 0
| -0.01925
| -0.226141
| 0
| 3.849979
| 14.212462
| 0
| 0.818182
| 27
| 0
| 5
| 2
| 2
| 4
| 0
| 0
| 0
| 5
| 0
| 5
| 1
| 2
| 2
| 4
| 4
| 3.5947
| 100.103
| 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
| 4
| 0
| 0
| 2
| 1
| 3
| 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
|
CC(=O)OC1CC2(C(O2)CCC3(C(O3)CC4CC(=O)C(=C)C1C4(C)C)C)C
|
3,665
| 12.977947
| 12.977947
| 0.05193
| -1.093002
| 0.868006
| 357.233
| 339.089
| 356.058214
| 124
| 0
| 0.341224
| -0.480281
| 0.480281
| 0.341224
| 1.347826
| 2
| 2.608696
| 35.498262
| 9.727839
| 2.487284
| -2.288468
| 2.51864
| -2.316221
| 6.449246
| -0.138811
| 3.102714
| 1.97693
| 679.661207
| 16.775656
| 12.825229
| 14.337087
| 10.84206
| 7.745801
| 8.50173
| 6.623953
| 7.379882
| 5.165785
| 6.015724
| 3.936237
| 4.440159
| -1.26
| 187,782.428491
| 16.592645
| 5.987213
| 2.72079
| 144.27146
| 9.84339
| 10.772145
| 12.390127
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 42.96726
| 36.810189
| 10.978442
| 5.022633
| 19.432465
| 34.95443
| 0
| 0
| 11.332897
| 39.027845
| 6.606882
| 27.238537
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 23.46596
| 11.215359
| 11.332897
| 48.528464
| 6.066367
| 10.045267
| 0
| 0
| 63.6
| 17.991178
| 9.589074
| 0
| 21.578023
| 17.902179
| 31.246738
| 0
| 6.066367
| 6.923737
| 0
| 33.04527
| 5.205979
| 12.484074
| 23.654473
| 9.026156
| 0.837922
| -0.455962
| 1.671218
| 5.038434
| 1.509928
| 0
| 0.529412
| 23
| 1
| 4
| 2
| 0
| 2
| 1
| 0
| 1
| 3
| 1
| 6
| 4
| 1
| 0
| 1
| 3
| 4.3921
| 87.6923
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
|
3,666
| 11.878465
| 11.878465
| 0.415693
| -1.363531
| 0.363028
| 510.292
| 491.14
| 510.051251
| 152
| 0
| 0.251309
| -0.386941
| 0.386941
| 0.251309
| 1.275862
| 2.103448
| 2.862069
| 126.912704
| 10.111019
| 2.470625
| -2.160267
| 2.319841
| -2.408406
| 14.111918
| -0.136607
| 3.275744
| 1.597587
| 1,044.118171
| 20.543241
| 15.358352
| 17.51585
| 13.990402
| 8.883479
| 9.962229
| 6.572485
| 7.818117
| 4.725019
| 5.39601
| 3.248468
| 3.856064
| -2.35
| 5,505,365.848128
| 19.944473
| 8.179989
| 3.774709
| 179.022099
| 25.583495
| 18.535253
| 29.313608
| 0
| 5.90718
| 0
| 9.361637
| 14.951936
| 0
| 0
| 12.132734
| 40.287056
| 17.162611
| 6.32732
| 19.744455
| 45.479791
| 0
| 24.835824
| 0
| 31.084557
| 12.364461
| 46.053742
| 0
| 0
| 10.633577
| 5.817863
| 0
| 22.590871
| 60.998841
| 16.076157
| 3.570182
| 11.791353
| 36.920108
| 0
| 11.163878
| 0
| 134.42
| 30.44698
| 15.007592
| 0
| 0
| 23.526497
| 9.133634
| 24.269412
| 0
| 18.199101
| 54.24275
| 4.736863
| 8.228114
| 2.255617
| 24.719617
| 26.214046
| 1.999949
| 0.015225
| 8.070293
| -2.035135
| 0.551417
| 1.43419
| 0.333333
| 29
| 4
| 10
| 0
| 1
| 1
| 1
| 2
| 3
| 9
| 4
| 11
| 5
| 0
| 1
| 1
| 4
| 0.4082
| 111.799
| 0
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O
|
3,667
| 12.026694
| 12.026694
| 0.156707
| -5.370393
| 0.161345
| 709.922
| 660.53
| 709.240261
| 266
| 0
| 0.217498
| -0.725511
| 0.725511
| 0.217498
| 0.826087
| 1.369565
| 1.891304
| 32.254741
| 9.428774
| 2.662951
| -2.628953
| 2.724705
| -2.601475
| 7.809008
| -0.122419
| 3.45384
| 1.507172
| 1,557.780918
| 34.465891
| 27.761188
| 30.210678
| 20.852192
| 16.479235
| 20.479235
| 16.233536
| 19.260376
| 14.042764
| 15.491453
| 11.23974
| 12.755144
| -0.65
| 3,821,597,690.363385
| 36.626062
| 11.713904
| 6.502171
| 274.822311
| 13.65825
| 12.207933
| 0
| 31.197002
| 0
| 0
| 12.549256
| 25.253391
| 0
| 0
| 60.115285
| 114.954793
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.167398
| 124.565454
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.167398
| 106.253555
| 11.649125
| 0
| 0
| 0
| 199.29
| 60.841797
| 38.911641
| 0
| 36.010352
| 23.168709
| 37.174297
| 12.841643
| 6.923737
| 0
| 51.801529
| 8.366171
| 120.54182
| 0
| 0
| 0
| -0.202824
| 1.113434
| 0
| 3.277876
| 15.611928
| -15.925568
| 0.935484
| 46
| 0
| 12
| 5
| 0
| 5
| 0
| 0
| 0
| 12
| 0
| 15
| 11
| 4
| 0
| 4
| 5
| 4.81
| 163.7366
| 0
| 0
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C)C(C)C
|
3,668
| 12.15607
| 12.15607
| 0.122818
| -5.087639
| 0.171665
| 712.946
| 660.53
| 712.26209
| 266
| 0
| 0.397213
| -0.26352
| 0.397213
| 0.26352
| 0.826087
| 1.369565
| 1.891304
| 32.254741
| 9.428774
| 2.665679
| -2.625993
| 2.724722
| -2.60133
| 7.8099
| -0.122062
| 3.45384
| 1.507172
| 1,557.780918
| 34.465891
| 27.878084
| 30.327574
| 20.852192
| 16.526958
| 20.622403
| 16.291984
| 19.43572
| 14.054012
| 15.525197
| 11.254188
| 12.798488
| -0.65
| 3,821,597,690.363385
| 36.626062
| 11.713904
| 6.502171
| 274.822311
| 0
| 12.207933
| 0
| 0
| 0
| 31.197002
| 13.65825
| 12.549256
| 25.253391
| 0
| 60.115285
| 114.954793
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.167398
| 124.565454
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.167398
| 106.253555
| 11.649125
| 0
| 0
| 0
| 190.8
| 60.841797
| 38.911641
| 0
| 36.010352
| 23.168709
| 37.174297
| 12.841643
| 0
| 6.923737
| 47.618443
| 12.549256
| 115.314314
| 0
| 0
| 0
| 0.020492
| 1.332722
| 0
| 4.057129
| 15.782071
| -15.090061
| 0.935484
| 46
| 3
| 12
| 5
| 0
| 5
| 0
| 0
| 0
| 9
| 3
| 15
| 11
| 4
| 0
| 4
| 5
| 5.8378
| 169.2908
| 0
| 0
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(C)C
|
3,669
| 12.291485
| 12.291485
| 0.000654
| 0.000654
| 0.758117
| 230.311
| 212.167
| 230.141913
| 90
| 0
| 0.16898
| -0.293741
| 0.293741
| 0.16898
| 1.235294
| 1.941176
| 2.529412
| 16.138897
| 9.953464
| 2.224701
| -2.066082
| 2.247283
| -2.098512
| 6.042183
| 0.093949
| 2.666244
| 2.722787
| 552.347594
| 12.576986
| 10.766777
| 10.766777
| 8.019745
| 6.034963
| 6.034963
| 4.96434
| 4.96434
| 2.884697
| 2.884697
| 1.962223
| 1.962223
| -1.64
| 8,244.026999
| 11.834053
| 4.319294
| 1.971239
| 101.453782
| 0
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 4.515398
| 5.098682
| 0
| 33.761316
| 18.05064
| 12.11475
| 16.77408
| 4.794537
| 11.299946
| 0
| 9.61408
| 5.917906
| 33.612855
| 0
| 35.653324
| 0
| 0
| 0
| 0
| 0
| 0
| 15.397325
| 0
| 5.917906
| 49.664772
| 24.395945
| 0
| 5.516701
| 0
| 34.37
| 0
| 4.794537
| 0
| 17.619057
| 0
| 16.77408
| 0
| 4.515398
| 38.243419
| 18.946156
| 0
| 1.796574
| 0
| 12.291485
| 4.511481
| 2.597593
| 0.433524
| 5.819898
| 1.887222
| 7.995556
| 0
| 0.428571
| 17
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 3.2964
| 68.4495
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
|
3,670
| 10.762425
| 10.762425
| 0.418426
| -0.771658
| 0.8216
| 206.285
| 188.141
| 206.13068
| 82
| 0
| 0.310185
| -0.480789
| 0.480789
| 0.310185
| 1.2
| 1.733333
| 2.133333
| 16.366405
| 9.968472
| 2.12354
| -2.085758
| 2.168894
| -2.0688
| 5.749768
| -0.137862
| 2.165507
| 2.759037
| 324.894119
| 11.422285
| 9.52667
| 9.52667
| 7.002908
| 5.320301
| 5.320301
| 4.399478
| 4.399478
| 2.494096
| 2.494096
| 1.556377
| 1.556377
| -1.31
| 1,862.335968
| 11.763046
| 4.96446
| 3.387631
| 90.941754
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 38.112943
| 30.389368
| 0
| 5.917906
| 9.901065
| 5.969305
| 0
| 0
| 5.917906
| 33.109939
| 0
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 11.215359
| 5.917906
| 37.816021
| 24.265468
| 0
| 0
| 0
| 37.3
| 11.887211
| 4.794537
| 0
| 0
| 5.917906
| 11.984273
| 5.563451
| 6.923737
| 24.265468
| 13.847474
| 5.106527
| 0
| 0
| 10.762425
| 8.850157
| 2.140134
| -0.55791
| 7.871574
| 1.043385
| 6.056901
| 0
| 0.461538
| 15
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 0
| 0
| 0
| 1
| 3.0732
| 61.0348
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
|
3,671
| 12.129493
| 12.129493
| 0.217705
| -0.266841
| 0.75264
| 297.398
| 274.214
| 297.172879
| 116
| 0
| 0.313015
| -0.458718
| 0.458718
| 0.313015
| 1.090909
| 1.818182
| 2.409091
| 16.533873
| 9.96729
| 2.166028
| -2.125539
| 2.189572
| -2.132319
| 5.771737
| -0.146027
| 2.528566
| 1.921239
| 590.592065
| 15.949383
| 13.451426
| 13.451426
| 10.558551
| 7.713528
| 7.713528
| 5.990026
| 5.990026
| 3.565681
| 3.565681
| 2.303458
| 2.303458
| -2.16
| 91,635.226642
| 16.214667
| 7.736279
| 4.691079
| 131.90275
| 4.736863
| 6.606882
| 0
| 0
| 0
| 5.969305
| 9.778516
| 0
| 0
| 0
| 44.17931
| 42.522102
| 6.196844
| 11.611834
| 9.5314
| 5.969305
| 0
| 4.983979
| 5.917906
| 39.716821
| 0
| 65.482244
| 0
| 0
| 0
| 0
| 0
| 0
| 10.953284
| 22.559104
| 5.917906
| 43.509949
| 48.661413
| 0
| 0
| 0
| 39.19
| 0
| 4.794537
| 0
| 18.494093
| 5.917906
| 17.678201
| 5.563451
| 6.196844
| 37.255573
| 30.964187
| 4.736863
| 5.337636
| 0
| 16.274182
| 0
| 3.043205
| 0.144154
| 13.794549
| 2.74884
| 6.490767
| 0
| 0.368421
| 22
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 3
| 6
| 0
| 0
| 0
| 2
| 4.127
| 87.432
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
|
3,672
| 12.272232
| 12.272232
| 0.147107
| -0.147107
| 0.881013
| 311.337
| 294.201
| 311.115758
| 118
| 0
| 0.255891
| -0.49648
| 0.49648
| 0.255891
| 0.956522
| 1.608696
| 2.217391
| 16.486405
| 10.024815
| 2.244683
| -2.127733
| 2.391392
| -2.037296
| 6.346432
| -0.110326
| 2.901317
| 2.175435
| 770.353749
| 16.396977
| 13.174445
| 13.174445
| 11.172565
| 7.100643
| 7.100643
| 5.003314
| 5.003314
| 3.751889
| 3.751889
| 2.601462
| 2.601462
| -2.95
| 239,068.507538
| 14.965359
| 6.042175
| 2.611467
| 134.034736
| 19.527377
| 17.248535
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 12.142387
| 28.956676
| 26.892844
| 19.005126
| 23.243691
| 0
| 0
| 0
| 0
| 26.646181
| 47.525105
| 0
| 17.248535
| 19.527377
| 5.687386
| 17.248535
| 0
| 27.236572
| 4.794537
| 0
| 11.126903
| 36.398202
| 0
| 11.649125
| 0
| 56.79
| 0
| 4.794537
| 0
| 5.90718
| 28.385092
| 11.250838
| 0
| 39.538147
| 24.265468
| 5.316789
| 14.210589
| 16.096636
| 0
| 12.272232
| 2.851679
| 2.92374
| 1.625009
| 11.074891
| 1.776065
| 0
| 4.71308
| 0.166667
| 23
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 5
| 4
| 0
| 0
| 0
| 3
| 3.2051
| 89.0407
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC
|
3,673
| 5.126355
| 5.126355
| 0.837315
| 0.837315
| 0.473732
| 136.198
| 124.102
| 136.100048
| 54
| 0
| 0.013786
| -0.271452
| 0.271452
| 0.013786
| 1.2
| 1.9
| 2.5
| 15.199684
| 10.152521
| 1.864966
| -1.972969
| 1.967331
| -2.237564
| 5.141401
| 0.728332
| 2.029574
| 2.426522
| 171.872282
| 7.234205
| 5.878315
| 5.878315
| 4.931852
| 3.406466
| 3.406466
| 2.189723
| 2.189723
| 1.400837
| 1.400837
| 0.861184
| 0.861184
| -0.86
| 251.667162
| 7.249409
| 4.035942
| 2.169025
| 61.021176
| 0
| 0
| 0
| 0
| 0
| 0
| 11.268462
| 0
| 0
| 0
| 30.331835
| 11.984273
| 6.544756
| 0
| 0
| 0
| 0
| 5.425791
| 5.84267
| 6.420822
| 6.544756
| 35.895287
| 0
| 0
| 11.268462
| 0
| 0
| 0
| 6.544756
| 6.420822
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 38.05
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 5.563451
| 0
| 18.199101
| 17.558526
| 5.84267
| 0
| 0
| 0
| 0
| 3.936037
| 5.126355
| 10.269598
| 0.997361
| 0.837315
| 0
| 0.25
| 10
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 1
| 0.6924
| 42.3361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)CCNN
|
3,674
| 11.892319
| 11.892319
| 0.061204
| 0.061204
| 0.848967
| 234.343
| 212.167
| 234.173213
| 94
| 0
| 0.238066
| -0.324485
| 0.324485
| 0.238066
| 1.176471
| 1.705882
| 2.176471
| 16.150138
| 10.099693
| 2.094434
| -2.181557
| 2.18622
| -2.327331
| 5.932586
| -0.116793
| 2.307846
| 2.680268
| 363.558642
| 12.836499
| 11.208833
| 11.208833
| 8.078917
| 6.164591
| 6.164591
| 4.276375
| 4.276375
| 3.007185
| 3.007185
| 1.840879
| 1.840879
| -1.35
| 5,511.135253
| 13.713898
| 6.401221
| 3.858201
| 103.822158
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 32.046576
| 38.06389
| 5.687386
| 6.544756
| 4.794537
| 11.594566
| 0
| 4.89991
| 0
| 27.694949
| 24.951058
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 30.441359
| 4.794537
| 13.847474
| 24.974377
| 18.199101
| 0
| 0
| 0
| 32.34
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 29.903802
| 0
| 0
| 32.046576
| 24.064173
| 0
| 0
| 0
| 13.992457
| 2.996991
| 3.167083
| 0.061204
| 6.0325
| 0
| 10.416432
| 0
| 0.5
| 17
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 5
| 0
| 0
| 0
| 1
| 2.58374
| 72.3337
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
|
3,675
| 3.289787
| 3.289787
| 0.195787
| 0.195787
| 0.720183
| 163.264
| 146.128
| 163.1361
| 66
| 0
| 0.016196
| -0.314482
| 0.314482
| 0.016196
| 1.166667
| 1.75
| 2.25
| 14.909235
| 9.953361
| 2.137484
| -2.233351
| 2.104808
| -2.377601
| 5.165156
| 0.421855
| 2.055825
| 2.641246
| 226.019245
| 9.027098
| 8.093858
| 8.093858
| 5.638958
| 4.36779
| 4.36779
| 3.796259
| 3.796259
| 2.165667
| 2.165667
| 1.19456
| 1.19456
| -0.82
| 485.174792
| 9.269445
| 3.722971
| 2.665666
| 74.805976
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 32.879419
| 5.538925
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 25.807221
| 7.047672
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 12.586597
| 6.420822
| 0
| 19.410926
| 30.331835
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 5.538925
| 0
| 6.420822
| 5.563451
| 0
| 7.047672
| 49.496098
| 0
| 0
| 0
| 0
| 3.289787
| 1.581759
| 0
| 10.551787
| 1.07375
| 4.416667
| 2.002917
| 0.454545
| 12
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 3
| 0
| 0
| 0
| 1
| 2.2271
| 53.2847
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(CC1=CC=CC=C1)NC
|
3,676
| 2.575278
| 2.575278
| 1.156329
| 1.156329
| 0.650359
| 281.443
| 254.227
| 281.21435
| 112
| 0
| -0.001568
| -0.303588
| 0.303588
| 0.001568
| 0.666667
| 1.095238
| 1.47619
| 15.104609
| 10.09163
| 2.023752
| -2.198552
| 2.060703
| -2.259859
| 5.148918
| 0.280932
| 2.552084
| 1.636654
| 432.206305
| 14.752866
| 13.170464
| 13.170464
| 10.381341
| 8.184264
| 8.184264
| 5.612566
| 5.612566
| 4.01245
| 4.01245
| 2.730961
| 2.730961
| -1.6
| 81,462.532968
| 15.782545
| 9.357001
| 6.135767
| 129.167868
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 67.587408
| 56.444459
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 32.607024
| 19.634269
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 24.534179
| 12.841643
| 0
| 30.892283
| 60.663671
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 49.899702
| 0
| 0
| 72.487318
| 0
| 0
| 0
| 2.575278
| 0
| 2.912664
| 0
| 21.615815
| 4.887333
| 5.842244
| 0
| 0.4
| 21
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 1
| 9
| 0
| 0
| 0
| 2
| 4.5739
| 91.64
| 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
| 2
| 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
|
CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
|
3,677
| 12.814889
| 12.814889
| 0.161728
| -1.475401
| 0.25118
| 489.515
| 472.379
| 489.065648
| 172
| 0
| 0.293713
| -0.543195
| 0.543195
| 0.293713
| 1.393939
| 2.151515
| 2.787879
| 32.167942
| 10.016694
| 2.52874
| -2.505511
| 2.410162
| -2.710922
| 8.005482
| -0.301288
| 3.232288
| 1.481728
| 1,122.986246
| 23.534805
| 17.11242
| 18.745413
| 15.917923
| 9.596444
| 11.630797
| 7.032457
| 9.079948
| 5.027205
| 7.463711
| 3.482031
| 5.816953
| -3.39
| 29,518,387.992167
| 22.79148
| 9.621755
| 4.431857
| 195.259757
| 19.954716
| 11.415714
| 0
| 11.260403
| 18.28658
| 0
| 19.283521
| 4.681803
| 0
| 16.860567
| 42.09372
| 15.999875
| 24.116831
| 11.666345
| 29.021539
| 47.779656
| 0
| 30.423953
| 7.047672
| 22.676117
| 11.505707
| 47.165431
| 0
| 0
| 10.423316
| 0
| 0
| 23.52377
| 72.284471
| 30.962684
| 0
| 11.667418
| 46.758416
| 0
| 0
| 0
| 159.44
| 35.303345
| 24.284676
| 0
| 17.922114
| 22.045846
| 4.89991
| 28.205573
| 37.379507
| 0
| 20.842241
| 4.736863
| 6.377314
| 2.553244
| 49.463152
| 25.411679
| 0.726274
| -2.17083
| 7.386757
| -1.23402
| 0.161728
| 1.658035
| 0.315789
| 33
| 1
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 12
| 1
| 14
| 9
| 0
| 1
| 1
| 4
| -1.3796
| 112.9097
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 5
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)[O-]
|
3,678
| 17.011112
| 17.011112
| 0.095263
| -2.011546
| 0.662117
| 434.504
| 403.256
| 434.210467
| 170
| 0
| 0.302566
| -0.457742
| 0.457742
| 0.302566
| 1.290323
| 1.967742
| 2.612903
| 19.147662
| 9.443421
| 2.751272
| -2.621805
| 2.702036
| -2.690802
| 6.009509
| -0.219479
| 2.89144
| 1.757846
| 909.745596
| 22.982763
| 18.482371
| 18.482371
| 14.319075
| 11.023031
| 11.023031
| 10.371294
| 10.371294
| 9.054173
| 9.054173
| 7.41771
| 7.41771
| -1.86
| 5,473,275.634871
| 22.338088
| 6.817266
| 2.652577
| 181.082503
| 14.949918
| 5.601051
| 18.058887
| 5.783245
| 0
| 5.969305
| 14.383612
| 4.390415
| 0
| 0
| 25.496599
| 56.594876
| 23.671624
| 6.103966
| 33.723944
| 17.535795
| 0
| 0
| 28.583699
| 70.752012
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 51.729509
| 19.120475
| 28.583699
| 53.378235
| 23.801165
| 0
| 0
| 0
| 100.9
| 58.399002
| 24.596666
| 4.390415
| 18.121973
| 24.835569
| 0
| 19.075777
| 26.847232
| 0
| 0
| 4.736863
| 21.881939
| 0
| 36.157719
| 22.910084
| -5.32677
| -2.803526
| 0
| 4.287852
| 5.892702
| 0
| 0.708333
| 31
| 2
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 2
| 7
| 3
| 3
| 0
| 3
| 4
| 2.4665
| 109.4916
| 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
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
|
3,679
| 9.11787
| 9.11787
| 0.209366
| -0.716613
| 0.281879
| 344.58
| 300.228
| 344.329045
| 146
| 0
| 0.100321
| -0.393593
| 0.393593
| 0.100321
| 0.625
| 1
| 1.375
| 16.488007
| 10.038573
| 2.002229
| -2.075463
| 2.13188
| -2.191121
| 4.509511
| 0.005255
| 2.60018
| 2.978273
| 221.129397
| 17.719486
| 16.315055
| 16.315055
| 11.80806
| 10.67538
| 10.67538
| 7.214614
| 7.214614
| 4.663215
| 4.663215
| 3.024297
| 3.024297
| -0.12
| 177,488.292174
| 23.88
| 20.923706
| 19.925704
| 150.740106
| 14.949918
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 103.236062
| 6.420822
| 6.606882
| 13.213764
| 14.949918
| 0
| 0
| 0
| 0
| 115.76085
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.137667
| 4.736863
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 49.69
| 6.103966
| 0
| 0
| 13.213764
| 6.606882
| 6.420822
| 96.312324
| 0
| 0
| 6.923737
| 14.949918
| 5.295432
| 0
| 0
| 17.766186
| 0
| 0
| 0
| 21.238781
| 3.032934
| 0
| 1
| 24
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 3
| 20
| 0
| 0
| 0
| 0
| 5.6177
| 103.4576
| 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
| 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
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(CO)O
|
3,680
| 10.14351
| 10.14351
| 0.035645
| -0.490041
| 0.839618
| 277.408
| 250.192
| 277.204179
| 112
| 0
| 0.122419
| -0.490536
| 0.490536
| 0.122419
| 1.2
| 1.9
| 2.6
| 16.489913
| 10.036858
| 2.198318
| -2.230055
| 2.325556
| -2.433821
| 5.468393
| 0.075536
| 2.867129
| 1.963688
| 456.54838
| 14.698306
| 13.07064
| 13.07064
| 9.486071
| 7.669771
| 7.669771
| 6.179651
| 6.179651
| 4.058958
| 4.058958
| 2.944261
| 2.944261
| -1.06
| 36,495.687198
| 15.331143
| 6.594721
| 3.525691
| 121.897576
| 15.160179
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.913841
| 55.866661
| 12.083682
| 0
| 9.84339
| 0
| 0
| 5.316789
| 0
| 65.145062
| 6.606882
| 28.823089
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 29.901057
| 12.841643
| 6.923737
| 43.882388
| 12.132734
| 0
| 0
| 0
| 41.49
| 6.103966
| 5.106527
| 0
| 6.041841
| 12.648723
| 18.591155
| 23.111176
| 0
| 12.990104
| 32.154367
| 4.736863
| 5.878354
| 0
| 0
| 13.453686
| 4.159497
| 0.957312
| 4.574797
| 2.981066
| 8.661955
| 0
| 0.647059
| 20
| 2
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 2
| 3
| 6
| 0
| 0
| 0
| 2
| 2.60992
| 82.4395
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O
|
3,681
| 13.119537
| 13.119537
| 0.042182
| -1.034314
| 0.598448
| 465.377
| 439.169
| 464.126963
| 166
| 0
| 0.341222
| -0.481907
| 0.481907
| 0.341222
| 1.129032
| 1.870968
| 2.548387
| 35.498263
| 10.029704
| 2.259157
| -2.321275
| 2.276097
| -2.388022
| 6.415315
| -0.138888
| 3.259613
| 1.797433
| 931.542532
| 22.380104
| 17.390864
| 18.902722
| 14.829408
| 10.197306
| 10.953235
| 7.708298
| 8.522698
| 5.43526
| 6.17429
| 3.74066
| 4.061348
| -2.28
| 9,534,054.953391
| 23.38452
| 10.844353
| 6.597575
| 191.854052
| 19.64321
| 5.749512
| 6.606882
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 41.400981
| 61.323527
| 13.592428
| 22.507929
| 19.432465
| 35.078365
| 0
| 9.799819
| 0
| 25.304306
| 33.288823
| 63.636739
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 60.071655
| 16.009896
| 0
| 30.010387
| 42.464569
| 10.045267
| 0
| 0
| 70.08
| 12.576187
| 9.589074
| 0
| 18.369842
| 22.339535
| 37.058059
| 0
| 36.21305
| 18.199101
| 4.89991
| 33.04527
| 5.344731
| 12.082849
| 28.047761
| 9.756183
| 1.698604
| -0.607372
| 12.307504
| 2.503896
| 2.291066
| 1.797
| 0.391304
| 31
| 1
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 8
| 9
| 0
| 1
| 1
| 3
| 4.2948
| 120.9238
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl
|
3,682
| 12.155032
| 12.155032
| 0.10057
| -0.129257
| 0.241953
| 525.818
| 470.378
| 525.418195
| 214
| 0
| 0.221805
| -0.507956
| 0.507956
| 0.221805
| 1
| 1.710526
| 2.447368
| 16.269212
| 9.517654
| 2.559774
| -2.528616
| 2.623454
| -2.467678
| 5.752491
| -0.129602
| 3.212023
| 1.186615
| 899.717168
| 27.122745
| 24.596613
| 24.596613
| 18.346391
| 16.086046
| 16.086046
| 13.311248
| 13.311248
| 10.823497
| 10.823497
| 8.48537
| 8.48537
| -1.55
| 323,373,656.046076
| 29.433099
| 13.683323
| 6.771159
| 232.142112
| 15.112965
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 71.280414
| 103.712825
| 20.01325
| 6.103966
| 15.007592
| 5.90718
| 0
| 4.89991
| 23.168709
| 135.023314
| 13.592428
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 40.716539
| 11.215359
| 23.168709
| 133.625429
| 18.199101
| 0
| 0
| 0
| 60.77
| 0
| 15.007592
| 0
| 11.518957
| 41.749137
| 45.069686
| 75.335119
| 0
| 24.080316
| 19.913841
| 0
| 0
| 0
| 14.059776
| 21.050587
| 2.971154
| 3.327633
| 6.122331
| 19.672121
| 5.43718
| 1.942552
| 0.794118
| 38
| 2
| 4
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 2
| 4
| 14
| 2
| 0
| 2
| 4
| 7.9948
| 156.3186
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O
|
3,683
| 13.33007
| 13.33007
| 0.005877
| -1.974835
| 0.328347
| 497.5
| 470.284
| 497.168581
| 190
| 0
| 0.197896
| -0.506848
| 0.506848
| 0.197896
| 1.111111
| 1.694444
| 2.25
| 16.693233
| 9.718038
| 2.486201
| -2.416855
| 2.514928
| -2.522613
| 6.301426
| -0.246704
| 2.824682
| 1.664819
| 1,292.805436
| 26.101565
| 19.724919
| 19.724919
| 16.941084
| 11.712981
| 11.712981
| 9.797579
| 9.797579
| 7.49646
| 7.49646
| 5.42301
| 5.42301
| -3.15
| 88,433,172.985812
| 24.540266
| 8.462359
| 3.561724
| 205.808676
| 35.633503
| 17.100074
| 23.639762
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 24.265468
| 13.847474
| 47.558112
| 29.438802
| 44.283447
| 17.349735
| 0
| 0
| 5.733667
| 69.354757
| 0
| 57.646177
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 67.916696
| 20.689085
| 0
| 75.762867
| 24.265468
| 0
| 0
| 0
| 176.61
| 71.514398
| 34.809721
| 0
| 46.222352
| 0
| 0
| 19.056471
| 19.056471
| 0
| 0
| 15.207393
| 11.757847
| 0
| 39.022624
| 43.820431
| 3.379336
| -3.056913
| 5.402202
| -4.377033
| 2.801506
| 0
| 0.423077
| 36
| 6
| 10
| 2
| 1
| 3
| 2
| 0
| 2
| 10
| 5
| 10
| 3
| 0
| 1
| 1
| 5
| 1.0203
| 123.7906
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 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
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
|
3,684
| 12.455064
| 12.455064
| 0.006138
| -0.256636
| 0.435646
| 338.444
| 308.204
| 338.209324
| 136
| 0
| 0.227501
| -0.489499
| 0.489499
| 0.227501
| 0.75
| 1.208333
| 1.708333
| 16.511972
| 9.89253
| 2.335894
| -2.197831
| 2.283529
| -2.245741
| 6.228781
| -0.12079
| 2.584346
| 2.409195
| 501.886537
| 17.949383
| 15.151275
| 15.151275
| 11.578116
| 8.802774
| 8.802774
| 6.130332
| 6.130332
| 4.429171
| 4.429171
| 2.966972
| 2.966972
| -1.62
| 177,017.332258
| 20.424683
| 11.025322
| 5.47814
| 144.26754
| 14.580253
| 0
| 0
| 23.08482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 38.52493
| 26.186202
| 17.753091
| 14.219595
| 24.169328
| 11.56649
| 0
| 0
| 0
| 64.711132
| 20.826477
| 22.664539
| 0
| 0
| 0
| 0
| 0
| 0
| 37.499494
| 19.0628
| 0
| 64.711132
| 22.664539
| 0
| 0
| 0
| 72.83
| 0
| 9.589074
| 0
| 29.691702
| 17.567031
| 32.104108
| 33.48206
| 6.923737
| 0
| 0
| 14.580253
| 10.108199
| 0
| 24.706282
| 8.717201
| 1.02986
| -0.456575
| 0
| 9.173747
| 1.964376
| 2.756909
| 0.684211
| 24
| 1
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 1
| 5
| 12
| 0
| 0
| 0
| 1
| 3.4623
| 92.3968
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
|
3,685
| 11.560871
| 11.560871
| 0.201644
| -0.818065
| 0.57803
| 354.1
| 343.012
| 353.971269
| 94
| 0
| 0.330007
| -0.393569
| 0.393569
| 0.330007
| 1.588235
| 2.294118
| 2.882353
| 126.912704
| 10.170004
| 2.34496
| -2.13756
| 2.266551
| -2.332498
| 14.111908
| -0.04595
| 2.645469
| 2.335396
| 524.852878
| 12.576986
| 8.667965
| 10.825463
| 8.024076
| 4.97982
| 6.058569
| 3.758393
| 4.920583
| 2.618683
| 3.387101
| 1.724878
| 2.159798
| -0.71
| 7,965.508655
| 12.739315
| 4.881736
| 2.436856
| 109.186445
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 22.590871
| 12.617665
| 16.281031
| 14.949918
| 22.590871
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 30.605111
| 0
| 0
| 11.24901
| 0
| 0
| 22.590871
| 38.578948
| 4.736863
| 3.570182
| 12.648723
| 15.785918
| 0
| 0
| 0
| 104.55
| 29.684844
| 14.695602
| 0
| 13.027704
| 3.570182
| 0
| 10.763943
| 22.590871
| 0
| 4.983979
| 9.84339
| 6.88694
| 1.80199
| 24.897879
| 18.498728
| -1.04601
| 0
| 0
| -0.606892
| -0.312636
| 0
| 0.555556
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 8
| 2
| 0
| 1
| 1
| 2
| -1.2181
| 65.6593
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
|
3,686
| 11.625895
| 11.625895
| 0.197315
| -3.410694
| 0.710866
| 232.692
| 223.62
| 232.007326
| 76
| 0
| 0.243886
| -0.368071
| 0.368071
| 0.243886
| 1.428571
| 2.142857
| 2.857143
| 35.495691
| 10.281746
| 2.260712
| -2.246271
| 2.277991
| -2.419895
| 7.893688
| 0.565488
| 2.049622
| 2.647014
| 472.229665
| 10.344935
| 7.41211
| 8.984536
| 6.488
| 4.073298
| 5.934426
| 3.127795
| 5.246633
| 1.937111
| 3.752857
| 1.396676
| 2.983417
| -0.78
| 1,297.410904
| 9.762806
| 3.115795
| 1.581679
| 87.319223
| 5.316789
| 4.895483
| 0
| 10.023291
| 0
| 0
| 0
| 8.417797
| 4.722095
| 0
| 11.60094
| 25.122838
| 5.022633
| 11.853162
| 8.417797
| 27.311617
| 0
| 4.722095
| 0
| 17.984996
| 5.316789
| 23.221735
| 0
| 0
| 10.038883
| 5.687386
| 0
| 11.60094
| 14.583573
| 10.023291
| 0
| 6.923737
| 23.094585
| 5.022633
| 0
| 0
| 58.2
| 10.023291
| 8.417797
| 0
| 11.061259
| 10.71002
| 0
| 6.066367
| 19.056471
| 0
| 10.038883
| 11.60094
| 25.693241
| 5.720324
| 0.197315
| 3.401592
| 0.583935
| 0
| 4.741674
| -0.297523
| 1.731247
| -3.410694
| 0.25
| 14
| 2
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 2
| 6
| 0
| 0
| 0
| 0
| 2
| 1.3898
| 54.8582
| 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
| 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
|
CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1
|
3,687
| 10.609979
| 10.609979
| 0.090017
| -0.51734
| 0.879332
| 325.452
| 298.236
| 325.204179
| 128
| 0
| 0.115098
| -0.507967
| 0.507967
| 0.115098
| 1
| 1.625
| 2.25
| 16.269525
| 9.886715
| 2.270883
| -2.377915
| 2.276628
| -2.427589
| 5.275341
| 0.037309
| 2.625891
| 1.526443
| 618.046821
| 16.940947
| 14.305378
| 14.305378
| 11.63103
| 8.882168
| 8.882168
| 6.94604
| 6.94604
| 5.283841
| 5.283841
| 3.661461
| 3.661461
| -1.84
| 364,347.679692
| 16.998368
| 7.821097
| 4.163709
| 144.115446
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 42.464569
| 68.453258
| 6.041841
| 6.103966
| 10.213055
| 0
| 0
| 4.89991
| 5.917906
| 38.332009
| 13.089513
| 65.724207
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 34.244318
| 6.420822
| 5.917906
| 36.99625
| 54.597304
| 0
| 0
| 0
| 43.7
| 6.103966
| 10.213055
| 0
| 11.791353
| 0
| 30.991692
| 18.405095
| 24.265468
| 0
| 42.155482
| 0
| 0
| 0
| 2.387914
| 19.993969
| 2.291514
| 0.974069
| 17.686036
| 3.003138
| 4.16336
| 0
| 0.428571
| 24
| 2
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 3
| 5
| 0
| 1
| 1
| 3
| 3.7688
| 96.9716
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3
|
3,688
| 12.188549
| 12.188549
| 0.418715
| -2.842184
| 0.605721
| 261.089
| 245.969
| 260.02482
| 84
| 0
| 0.342984
| -0.305966
| 0.342984
| 0.305966
| 1.428571
| 2.214286
| 2.857143
| 35.496753
| 10.434556
| 2.331966
| -2.339392
| 2.482468
| -2.359848
| 7.539254
| 0.203452
| 2.192901
| 2.545009
| 215.866476
| 10.441311
| 7.9166
| 10.322885
| 6.726492
| 4.597962
| 7.244517
| 2.946928
| 5.883787
| 1.947937
| 4.606453
| 1.318848
| 3.860557
| 0.69
| 1,429.771776
| 12.758074
| 6.311144
| 3.368384
| 94.441535
| 4.523747
| 0
| 0
| 0
| 0
| 7.67028
| 4.565048
| 9.757711
| 0
| 23.20188
| 0
| 6.420822
| 31.394276
| 6.606882
| 9.088795
| 30.87216
| 0
| 9.757711
| 0
| 6.420822
| 38.001158
| 0
| 0
| 0
| 5.087295
| 0
| 0
| 30.87216
| 42.671574
| 9.088795
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 41.57
| 7.67028
| 4.565048
| 0
| 0
| 31.456402
| 12.965578
| 0
| 4.670416
| 0
| 5.087295
| 27.725627
| 19.248179
| 11.147771
| 0
| 2.851219
| 0
| 0.872986
| 0
| 0.892296
| 2.357511
| -2.842184
| 1
| 14
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 7
| 5
| 0
| 1
| 1
| 1
| 1.884
| 59.1912
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(P(=O)(OC1)NCCCl)CCCl
|
3,689
| 12.758384
| 12.758384
| 0.019146
| -0.542289
| 0.588094
| 358.478
| 328.238
| 358.214409
| 142
| 0
| 0.227019
| -0.503832
| 0.503832
| 0.227019
| 1.307692
| 2
| 2.653846
| 16.473047
| 9.456267
| 2.54497
| -2.585597
| 2.627659
| -2.504685
| 6.204093
| -0.120379
| 2.606362
| 2.008663
| 728.42428
| 19.275656
| 16.353757
| 16.353757
| 12.146737
| 9.599217
| 9.599217
| 8.8214
| 8.8214
| 7.623535
| 7.623535
| 5.620016
| 5.620016
| -1.84
| 501,912.362546
| 18.93645
| 6.398481
| 2.652566
| 155.547556
| 9.84339
| 0
| 11.51833
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 32.923252
| 61.190723
| 11.649125
| 7.109798
| 19.432465
| 11.56649
| 0
| 0
| 22.665793
| 59.296141
| 7.109798
| 35.319495
| 0
| 0
| 0
| 0
| 0
| 0
| 23.782815
| 14.325937
| 22.665793
| 59.296141
| 35.319495
| 0
| 0
| 0
| 63.6
| 11.54241
| 14.695602
| 0
| 27.945495
| 18.256634
| 38.180128
| 12.682902
| 0
| 0
| 27.350147
| 4.736863
| 5.076186
| 0
| 24.872528
| 10.356331
| 1.417688
| -0.511331
| 0
| 6.945108
| 11.131048
| 1.379109
| 0.636364
| 26
| 1
| 4
| 3
| 0
| 3
| 0
| 0
| 0
| 4
| 1
| 4
| 3
| 2
| 0
| 2
| 3
| 4.6695
| 100.4708
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
|
3,690
| 6.938009
| 6.938009
| 0.170848
| 0.170848
| 0.458337
| 170.241
| 160.161
| 170.062617
| 60
| 0
| 0.150561
| -0.378716
| 0.378716
| 0.150561
| 1.818182
| 2.636364
| 3.181818
| 32.166576
| 10.373829
| 1.941525
| -1.947665
| 2.018035
| -2.04915
| 8.131755
| 1.078489
| 2.386135
| 2.187497
| 218.495972
| 8.104448
| 6.001726
| 6.818223
| 5.287694
| 3.228776
| 4.214374
| 2.039559
| 3.176308
| 1.183817
| 1.903069
| 0.69235
| 1.234238
| -0.97
| 424.732096
| 8.129701
| 4.023348
| 3.083665
| 69.10339
| 10.717646
| 0
| 5.167652
| 0
| 0
| 0
| 5.409284
| 4.983979
| 0
| 0
| 11.761885
| 6.420822
| 17.643625
| 6.32732
| 0
| 16.929537
| 5.409284
| 9.967957
| 5.733667
| 6.420822
| 5.752854
| 18.218092
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 20.888462
| 6.420822
| 5.409284
| 5.693928
| 12.524164
| 0
| 0
| 0
| 78.55
| 0
| 0
| 0
| 5.167652
| 0
| 17.867603
| 11.761885
| 12.524164
| 0
| 9.967957
| 11.142951
| 0
| 1.342824
| 6.845324
| 7.108856
| 6.234507
| 0.83088
| 0
| 4.304276
| 0
| 0
| 0.333333
| 11
| 4
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| 0.57887
| 46.6638
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(NC=N1)CCSC(=N)N
|
3,691
| 12.806813
| 12.806813
| 0.08141
| -1.255305
| 0.585861
| 405.451
| 378.235
| 405.189986
| 158
| 0
| 0.328351
| -0.479649
| 0.479649
| 0.328351
| 1.275862
| 1.931034
| 2.517241
| 16.533971
| 10.041528
| 2.448944
| -2.256116
| 2.167481
| -2.543723
| 6.023566
| -0.148374
| 2.998771
| 2.094453
| 753.843247
| 21.551677
| 16.830112
| 16.830112
| 13.756127
| 9.53393
| 9.53393
| 6.942635
| 6.942635
| 4.770833
| 4.770833
| 3.222218
| 3.222218
| -2.94
| 2,285,735.277493
| 22.350177
| 10.014626
| 5.536618
| 169.158158
| 14.7433
| 6.041841
| 6.041841
| 5.90718
| 0
| 17.969725
| 14.905863
| 14.488984
| 0
| 0
| 30.331835
| 32.252569
| 7.047672
| 19.193479
| 29.021539
| 23.876905
| 0
| 15.116608
| 0
| 44.81464
| 20.19931
| 35.895287
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 77.108085
| 25.541296
| 0
| 25.831748
| 30.331835
| 0
| 0
| 0
| 116.25
| 42.002427
| 24.284676
| 0
| 13.151638
| 12.841643
| 10.463361
| 18.871319
| 6.923737
| 30.331835
| 5.316789
| 4.736863
| 5.100472
| 0
| 50.763474
| 12.246865
| 1.032282
| -2.446517
| 5.923868
| 0.970278
| 3.307167
| 1.435443
| 0.5
| 29
| 2
| 9
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 2
| 9
| 9
| 0
| 1
| 1
| 2
| 0.8762
| 104.0775
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O
|
3,692
| 11.193049
| 11.193049
| 0.101137
| -1.062437
| 0.207188
| 301.368
| 282.216
| 301.109627
| 112
| 0
| 0.352295
| -0.476554
| 0.476554
| 0.352295
| 1.7
| 2.4
| 2.9
| 32.166557
| 9.949588
| 2.344236
| -2.213079
| 2.322105
| -2.389242
| 8.026751
| -0.132873
| 2.789984
| 2.710339
| 422.925497
| 15.120956
| 11.151808
| 11.968304
| 9.506438
| 6.200018
| 7.185617
| 4.416034
| 5.605757
| 3.008618
| 4.114569
| 2.003952
| 3.03503
| -1.54
| 26,610.864138
| 16.514171
| 7.906622
| 4.240226
| 120.877877
| 26.058048
| 11.9832
| 0
| 0
| 0
| 5.969305
| 4.992405
| 4.794537
| 0
| 11.761885
| 0
| 6.923737
| 23.120653
| 24.905164
| 19.802129
| 30.355886
| 0
| 5.316789
| 16.643978
| 25.490366
| 12.29761
| 10.602176
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 53.250473
| 9.589074
| 5.917906
| 13.344559
| 15.594581
| 0
| 0
| 0
| 125.01
| 17.991178
| 14.695602
| 0
| 11.73888
| 29.909729
| 0
| 25.024158
| 0
| 0
| 10.309193
| 10.840195
| 0
| 1.373206
| 26.718463
| 21.534413
| 5.226471
| -1.091346
| -0.389713
| 1.449904
| 2.011935
| 0
| 0.583333
| 20
| 5
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 4
| 8
| 8
| 0
| 0
| 0
| 1
| -0.4394
| 77.4417
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCN=CN)O
|
3,693
| 11.940507
| 11.940507
| 0.054285
| -1.102112
| 0.266212
| 299.352
| 282.216
| 299.093977
| 110
| 0
| 0.352951
| -0.476539
| 0.476539
| 0.352951
| 1.7
| 2.4
| 2.95
| 32.166557
| 9.833875
| 2.561486
| -2.440384
| 2.463581
| -2.613539
| 8.02678
| -0.16064
| 2.685859
| 2.107761
| 489.094107
| 14.861443
| 11.021671
| 11.838168
| 9.48527
| 6.290519
| 7.276118
| 4.726748
| 5.916471
| 3.492709
| 4.587885
| 2.655841
| 3.709925
| -1.54
| 26,780.702272
| 14.860537
| 5.840286
| 2.403239
| 120.082018
| 20.846632
| 5.697039
| 0
| 5.90718
| 0
| 5.969305
| 9.786942
| 4.794537
| 0
| 11.761885
| 0
| 6.923737
| 17.078812
| 30.947005
| 19.802129
| 29.976905
| 0
| 4.89991
| 16.643978
| 25.490366
| 12.29761
| 10.602176
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 57.771402
| 9.589074
| 5.917906
| 13.344559
| 15.594581
| 0
| 0
| 0
| 116.22
| 17.991178
| 19.802129
| 0
| 17.64606
| 23.623568
| 0
| 23.00033
| 6.923737
| 0
| 4.992405
| 5.733667
| 0
| 1.377676
| 29.104215
| 18.867418
| 5.188636
| -1.300292
| -0.227676
| 0.936991
| 2.053032
| 0
| 0.583333
| 20
| 4
| 7
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 3
| 8
| 6
| 0
| 1
| 1
| 2
| -0.3857
| 75.088
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
|
3,694
| 2.515046
| 2.515046
| 1.075602
| 1.075602
| 0.838462
| 280.415
| 256.223
| 280.193949
| 110
| 0
| 0.044296
| -0.340991
| 0.340991
| 0.044296
| 0.857143
| 1.380952
| 1.904762
| 15.147532
| 10.049506
| 2.18933
| -2.271677
| 2.352514
| -2.234606
| 5.7053
| 0.402341
| 2.650349
| 1.946086
| 556.520278
| 14.65649
| 13.048763
| 13.048763
| 10.25402
| 7.835904
| 7.835904
| 6.065892
| 6.065892
| 4.215548
| 4.215548
| 3.156169
| 3.156169
| -1.8
| 89,136.522508
| 14.150516
| 6.314843
| 3.108345
| 127.556928
| 9.799819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 63.162202
| 17.919529
| 0
| 0
| 11.374773
| 0
| 4.89991
| 0
| 19.262465
| 32.084767
| 59.65784
| 0
| 0
| 4.89991
| 11.374773
| 0
| 0
| 32.084767
| 12.841643
| 0
| 17.547725
| 48.530937
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 0
| 25.931156
| 28.922497
| 0
| 0
| 72.4261
| 0
| 0
| 0
| 4.774601
| 0
| 5.721776
| 0
| 17.733701
| 3.448813
| 2.201429
| 4.286347
| 0.368421
| 21
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 4
| 0
| 0
| 0
| 3
| 3.875
| 90.469
| 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
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
|
3,695
| 11.769549
| 11.769549
| 0.108548
| -4.707658
| 0.27256
| 361.251
| 345.123
| 361.078734
| 132
| 0
| 0.469134
| -0.388624
| 0.469134
| 0.388624
| 1.291667
| 2
| 2.666667
| 31.204462
| 10.026657
| 2.431698
| -2.152911
| 2.37501
| -2.362923
| 7.458307
| 0.019228
| 2.995024
| 1.90169
| 860.054853
| 17.6459
| 12.079235
| 12.973662
| 11.170522
| 6.861858
| 8.392155
| 5.439572
| 6.678925
| 3.854264
| 4.339685
| 2.769388
| 3.124182
| -1.79
| 229,769.225951
| 17.0467
| 5.933613
| 3.079742
| 133.471769
| 41.018291
| 11.620667
| 0
| 5.948339
| 5.559267
| 7.822697
| 9.318284
| 4.565048
| 4.983979
| 0
| 0
| 0
| 11.760295
| 30.311231
| 29.088673
| 24.804438
| 0
| 20.268724
| 0
| 24.291614
| 12.340549
| 22.114099
| 0
| 0
| 16.609723
| 5.948339
| 0
| 7.822697
| 59.808469
| 9.088795
| 0
| 11.605292
| 10.991381
| 0
| 11.033401
| 0
| 206.81
| 44.28046
| 19.57264
| 0
| 11.46504
| 11.080152
| 0
| 6.196844
| 0
| 0
| 24.792471
| 15.520491
| 15.131705
| 0
| 38.207011
| 23.0774
| 5.816599
| -0.108548
| -1.745322
| -1.186638
| -0.512327
| -4.707658
| 0.454545
| 24
| 9
| 12
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 8
| 13
| 4
| 0
| 1
| 1
| 3
| -2.3226
| 80.8012
| 0
| 2
| 2
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N1)C(=O)N=C(N2)N)C3C(C(C(N3)COP(=O)(O)O)O)O
|
3,696
| 11.009622
| 11.009622
| 0.221585
| -0.261291
| 0.699644
| 187.202
| 178.13
| 187.074562
| 70
| 0
| 0.270598
| -0.39425
| 0.39425
| 0.270598
| 1.214286
| 1.928571
| 2.571429
| 16.138494
| 10.106934
| 1.988663
| -2.001912
| 2.16444
| -2.099017
| 5.645354
| 1.240992
| 2.234126
| 2.53683
| 490.220339
| 9.966255
| 7.396914
| 7.396914
| 6.770857
| 4.157915
| 4.157915
| 2.908709
| 2.908709
| 1.945612
| 1.945612
| 1.212407
| 1.212407
| -2.1
| 2,135.824837
| 8.496118
| 3.334194
| 1.495355
| 80.429206
| 10.717646
| 0
| 0
| 0
| 5.559267
| 0
| 9.778516
| 0
| 0
| 0
| 0
| 23.762553
| 24.153982
| 5.687386
| 0
| 5.687386
| 0
| 9.967957
| 0
| 0
| 5.733667
| 47.143436
| 0
| 11.126903
| 11.292934
| 5.687386
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 41.584169
| 0
| 11.126903
| 0
| 71.77
| 0
| 4.794537
| 0
| 11.246653
| 0
| 11.126903
| 0
| 24.656898
| 12.132734
| 9.967957
| 5.733667
| 0
| 0
| 17.482982
| 0
| 7.313015
| 0
| 5.355502
| 5.015167
| 0
| 0
| 0
| 14
| 3
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 1.0191
| 54.7061
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CN=CC=C1C2=CNC(=O)C(=C2)N
|
3,697
| 11.077453
| 11.077453
| 0.233565
| -4.852419
| 0.384318
| 287.189
| 268.037
| 287.068761
| 102
| 0
| 0.354264
| -0.322874
| 0.354264
| 0.322874
| 0.882353
| 1.294118
| 1.647059
| 31.243757
| 10.115179
| 2.43809
| -2.254996
| 2.581075
| -2.373863
| 7.70279
| 0.314831
| 2.377868
| 2.724069
| 306.907105
| 13.104448
| 9.397119
| 11.185974
| 7.710343
| 5.575393
| 8.938485
| 4.407006
| 8.203529
| 2.877135
| 6.254696
| 2.04699
| 4.424598
| 0.26
| 3,690.450857
| 15.317937
| 5.93421
| 5.181946
| 99.940693
| 19.573646
| 0
| 0
| 5.524018
| 0
| 15.191525
| 14.446885
| 0
| 0
| 0
| 25.683286
| 12.841643
| 6.041841
| 0
| 28.703743
| 15.191525
| 0
| 5.316789
| 0
| 50.090788
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 15.191525
| 31.139505
| 9.130097
| 0
| 38.52493
| 0
| 0
| 0
| 0
| 127.09
| 20.715542
| 9.130097
| 0
| 6.041841
| 12.841643
| 25.683286
| 0
| 0
| 0
| 5.316789
| 19.573646
| 22.154906
| 0
| 35.881546
| 2.449599
| -2.071204
| 0
| -0.233565
| 5.301334
| 0
| -9.704837
| 1
| 17
| 5
| 7
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 5
| 9
| 4
| 1
| 0
| 1
| 1
| 0.9378
| 62.5019
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
|
3,698
| 12.83246
| 12.83246
| 0.100154
| -0.100154
| 0.661214
| 339.391
| 318.223
| 339.147058
| 130
| 0
| 0.191375
| -0.507407
| 0.507407
| 0.191375
| 1.12
| 1.76
| 2.32
| 16.508528
| 10.019482
| 2.305141
| -2.125575
| 2.428237
| -2.043071
| 6.187708
| 0.103627
| 2.879344
| 2.076628
| 889.392665
| 18.3006
| 14.765817
| 14.765817
| 11.866611
| 7.957659
| 7.957659
| 6.238658
| 6.238658
| 4.542134
| 4.542134
| 3.32143
| 3.32143
| -2.95
| 430,554.091479
| 16.892061
| 6.164593
| 2.714384
| 146.235337
| 20.313921
| 5.749512
| 17.282269
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 60.376402
| 11.993926
| 25.470433
| 19.37479
| 17.546651
| 0
| 0
| 0
| 20.268296
| 19.953263
| 51.589463
| 0
| 17.248535
| 15.207393
| 5.687386
| 17.248535
| 0
| 25.109367
| 6.420822
| 13.847474
| 32.611795
| 23.772206
| 0
| 6.07602
| 0
| 81.78
| 0
| 9.901065
| 0
| 11.532757
| 34.743788
| 22.253806
| 7.109798
| 13.176165
| 32.056229
| 0
| 15.207393
| 10.601468
| 0
| 12.83246
| 9.905394
| 10.854527
| 1.078732
| 5.516702
| 2.331209
| 3.673167
| 3.039674
| 0.25
| 25
| 3
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 2
| 5
| 3
| 0
| 0
| 0
| 3
| 3.43084
| 97.5507
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1=CC(=CC(=C1O)C)C=C2CC3=CC(=C(C(=C3C2=O)N)OC)OC
|
3,699
| 13.62494
| 13.62494
| 0.045762
| -0.798502
| 0.223964
| 493.688
| 450.344
| 493.319209
| 196
| 0
| 0.308352
| -0.480963
| 0.480963
| 0.308352
| 1.194444
| 2
| 2.666667
| 16.503639
| 9.675199
| 2.454169
| -2.375112
| 2.494751
| -2.399725
| 5.967068
| -0.152388
| 3.561029
| 1.55184
| 990.223799
| 25.819262
| 22.229554
| 22.229554
| 17.349774
| 13.965686
| 13.965686
| 11.179681
| 11.179681
| 9.140837
| 9.140837
| 6.884168
| 6.884168
| -2.4
| 158,304,690.613558
| 26.657064
| 11.765768
| 5.462284
| 215.638521
| 14.827369
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 57.572134
| 80.405308
| 18.032656
| 23.819767
| 19.432465
| 11.75255
| 0
| 4.983979
| 41.425342
| 78.427811
| 0
| 59.976711
| 0
| 0
| 0
| 0
| 0
| 0
| 34.050989
| 9.5314
| 41.425342
| 76.708344
| 54.282783
| 0
| 0
| 0
| 79.39
| 11.887211
| 14.695602
| 0
| 29.82699
| 29.365552
| 25.683286
| 18.414748
| 6.923737
| 18.329578
| 56.135291
| 4.736863
| 6.351346
| 0
| 28.289751
| 9.460983
| 1.900993
| 0.845873
| 3.797544
| 18.688662
| 8.331515
| 0
| 0.612903
| 36
| 2
| 5
| 2
| 1
| 3
| 0
| 1
| 1
| 3
| 2
| 5
| 9
| 1
| 1
| 2
| 4
| 6.849
| 142.611
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1CCC2C1C=CC(C2C(=O)C3=CC=CN3)C=CC=C(CC)C4C(CCC(O4)C(C)C(=O)O)C
|
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