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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,900
| 8.917602
| 8.917602
| 0.150013
| -0.150013
| 0.740744
| 285.31
| 274.222
| 285.101445
| 104
| 0
| 0.137293
| -0.240997
| 0.240997
| 0.137293
| 0.818182
| 1.318182
| 1.681818
| 15.328155
| 9.96986
| 2.166463
| -2.179185
| 2.258024
| -2.125449
| 5.395837
| 0.59358
| 3.103855
| 2.070558
| 776.56011
| 15.363597
| 11.586921
| 11.586921
| 10.813193
| 6.658293
| 6.658293
| 4.745653
| 4.745653
| 3.412196
| 3.412196
| 2.328518
| 2.328518
| -3.44
| 206,195.275792
| 13.538819
| 5.903761
| 2.561928
| 127.252459
| 0
| 18.696481
| 0
| 0
| 0
| 0
| 0
| 9.665781
| 15.622465
| 0
| 24.265468
| 35.392371
| 0
| 23.265346
| 0
| 0
| 10.523783
| 14.764463
| 0
| 6.041841
| 0
| 83.439383
| 0
| 12.138443
| 0
| 0
| 0
| 0
| 14.764463
| 0
| 22.662226
| 28.295647
| 61.185577
| 0
| 0
| 0
| 78.29
| 0
| 0
| 0
| 6.041841
| 11.126903
| 11.126903
| 6.32732
| 35.274591
| 24.265468
| 22.221103
| 10.523783
| 1.75274
| 0
| 4.008701
| 22.06525
| 3.213197
| 0
| 18.819863
| 3.140249
| 0
| 0
| 0.058824
| 22
| 0
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 0
| 5
| 3
| 0
| 0
| 0
| 3
| 2.65916
| 79.577
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
|
3,901
| 12.958213
| 12.958213
| 0.015396
| -1.176915
| 0.157068
| 555.632
| 518.336
| 555.269299
| 216
| 0
| 0.325706
| -0.507967
| 0.507967
| 0.325706
| 0.75
| 1.35
| 1.95
| 16.368464
| 10.01461
| 2.271894
| -2.223911
| 2.108566
| -2.540924
| 5.927315
| -0.142336
| 2.90786
| 1.884913
| 1,155.398163
| 29.656125
| 22.554106
| 22.554106
| 18.938469
| 12.885608
| 12.885608
| 9.810382
| 9.810382
| 5.854068
| 5.854068
| 3.788144
| 3.788144
| -4.45
| 310,353,726.052777
| 31.765884
| 15.839657
| 11.519308
| 232.262989
| 37.213877
| 17.833193
| 0
| 23.628719
| 0
| 5.969305
| 19.178149
| 4.794537
| 0
| 0
| 56.312044
| 42.019186
| 6.420822
| 19.131354
| 34.185741
| 29.598024
| 0
| 21.267154
| 11.651574
| 51.235462
| 13.089513
| 65.724207
| 0
| 5.749512
| 27.000822
| 0
| 5.749512
| 0
| 71.026114
| 36.814329
| 5.917906
| 31.395199
| 54.597304
| 0
| 0
| 0
| 199.95
| 60.81306
| 34.185741
| 0
| 30.929883
| 0
| 11.126903
| 12.132734
| 42.464569
| 13.847474
| 21.267154
| 5.733667
| 0
| 0
| 61.552078
| 28.619626
| 7.352262
| -3.618939
| 11.966622
| 0.517574
| 2.777445
| 0
| 0.392857
| 40
| 8
| 12
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 7
| 12
| 15
| 0
| 0
| 0
| 2
| -0.1626
| 146.9038
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
|
3,902
| 12.288432
| 12.288432
| 0.051317
| -1.604623
| 0.214556
| 471.43
| 450.262
| 471.151343
| 180
| 0
| 0.300176
| -0.55017
| 0.55017
| 0.300176
| 1.264706
| 1.970588
| 2.588235
| 16.371512
| 10.102977
| 2.291652
| -2.338112
| 2.249304
| -2.495225
| 5.963515
| -0.309435
| 2.792683
| 1.616786
| 1,148.949793
| 24.827698
| 17.699395
| 17.699395
| 16.18878
| 10.120463
| 10.120463
| 7.412225
| 7.412225
| 5.109944
| 5.109944
| 3.389876
| 3.389876
| -4.62
| 26,473,804.912784
| 24.030936
| 10.331189
| 5.590554
| 191.716772
| 51.370051
| 5.817863
| 5.687386
| 12.358435
| 5.90718
| 5.559267
| 14.383612
| 0
| 4.983979
| 0
| 0
| 37.107112
| 30.309656
| 18.052987
| 29.391204
| 47.39686
| 0
| 15.284746
| 0
| 24.925325
| 34.356667
| 40.182724
| 0
| 0
| 42.356265
| 23.140975
| 0
| 0
| 59.397037
| 14.383612
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 225.5
| 41.90956
| 34.185741
| 0
| 30.164755
| 24.460101
| 0
| 17.032644
| 12.132734
| 0
| 25.918323
| 5.733667
| 0
| 0
| 65.337363
| 29.952886
| 5.657687
| -3.540391
| 4.084008
| -0.386017
| 0.56113
| 0
| 0.3
| 34
| 6
| 14
| 0
| 1
| 1
| 1
| 1
| 2
| 11
| 5
| 14
| 10
| 0
| 0
| 0
| 3
| -3.4005
| 115.5247
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
|
3,903
| 11.206135
| 11.206135
| 0.073194
| -1.961505
| 0.565704
| 241.291
| 222.139
| 241.142641
| 96
| 0
| 0.337248
| -0.479058
| 0.479058
| 0.337248
| 1.647059
| 2.294118
| 2.705882
| 16.408324
| 9.847863
| 2.424413
| -2.299849
| 2.203215
| -2.556974
| 5.781817
| -0.160863
| 2.681451
| 2.848474
| 364.048378
| 13.052042
| 10.050854
| 10.050854
| 7.858896
| 5.545398
| 5.545398
| 4.719073
| 4.719073
| 2.723901
| 2.723901
| 1.739853
| 1.739853
| -1.4
| 5,446.02734
| 13.664103
| 5.287055
| 3.2759
| 99.869629
| 20.930701
| 0
| 5.601051
| 0
| 0
| 5.969305
| 0
| 9.778516
| 0
| 0
| 13.847474
| 12.338728
| 24.353434
| 6.32732
| 15.007592
| 5.969305
| 0
| 9.967957
| 11.651574
| 38.332009
| 0
| 18.218092
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 37.793209
| 11.215359
| 5.917906
| 25.962224
| 12.524164
| 0
| 0
| 0
| 112.23
| 17.612197
| 9.901065
| 0
| 12.338728
| 12.11475
| 0
| 12.524164
| 0
| 13.847474
| 9.967957
| 10.840195
| 0
| 0
| 17.757561
| 19.355752
| 4.394124
| -1.085285
| -0.816389
| 3.286443
| 3.857794
| 0
| 0.636364
| 17
| 5
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 4
| 6
| 6
| 0
| 0
| 0
| 1
| 0.1413
| 62.3077
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 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(C)CC(C(CC1=CN=CN1)(C(=O)O)O)N
|
3,904
| 10.354012
| 10.354012
| 0.083303
| -0.837287
| 0.305723
| 338.488
| 304.216
| 338.24571
| 138
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.791667
| 1.291667
| 1.833333
| 16.365301
| 10.069313
| 2.010016
| -2.042383
| 2.08841
| -2.032222
| 5.660464
| -0.136702
| 2.533028
| 3.701351
| 385.100087
| 18.045759
| 14.939759
| 14.939759
| 11.557749
| 9.154619
| 9.154619
| 6.131805
| 6.131805
| 3.74383
| 3.74383
| 2.301798
| 2.301798
| -1.39
| 129,546.639312
| 22.61
| 16.467163
| 16.971634
| 146.148565
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 81.904788
| 19.262465
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 83.339886
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 77.76
| 18.177238
| 15.007592
| 0
| 6.420822
| 12.841643
| 12.841643
| 32.104108
| 24.30408
| 12.15204
| 6.923737
| 5.106527
| 0
| 0
| 10.354012
| 27.929377
| 0
| -0.837287
| 0
| 18.681443
| 2.205788
| 0
| 0.65
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 15
| 0
| 0
| 0
| 0
| 4.3823
| 98.9134
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O
|
3,905
| 12.64125
| 12.64125
| 0.054185
| -1.280549
| 0.04445
| 625.785
| 578.409
| 625.303301
| 242
| 0
| 0.322471
| -0.48123
| 0.48123
| 0.322471
| 0.860465
| 1.581395
| 2.232558
| 32.166622
| 10.0882
| 2.254193
| -2.230805
| 2.215675
| -2.495532
| 7.997174
| -0.138964
| 2.94934
| 5.378168
| 981.923581
| 32.459608
| 24.729179
| 25.545676
| 20.471341
| 14.410853
| 15.459608
| 9.767153
| 10.978151
| 5.973643
| 7.355628
| 3.538244
| 4.747689
| -3.42
| 775,499,792.709827
| 39.58
| 25.11174
| 22.80346
| 257.111431
| 36.793354
| 18.628438
| 0
| 11.814359
| 0
| 17.907916
| 23.972686
| 0
| 0
| 11.761885
| 68.373541
| 38.52493
| 23.844435
| 6.103966
| 44.398795
| 41.48416
| 0
| 10.633577
| 5.733667
| 94.56954
| 12.29761
| 48.608161
| 0
| 0
| 16.367245
| 0
| 0
| 11.761885
| 85.883581
| 23.972686
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 216.35
| 59.704618
| 29.079213
| 0
| 37.856962
| 0
| 24.603528
| 19.262465
| 18.22806
| 18.22806
| 29.709355
| 21.05325
| 0
| 1.126249
| 57.766562
| 41.595793
| 5.432223
| -5.007426
| -2.446002
| 19.538261
| 1.49434
| 0
| 0.566667
| 43
| 8
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 7
| 13
| 25
| 0
| 0
| 0
| 0
| 2.7769
| 166.48
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
|
3,906
| 11.867722
| 11.867722
| 0.034706
| -1.160465
| 0.097716
| 496.67
| 456.35
| 496.260708
| 192
| 0
| 0.32247
| -0.48123
| 0.48123
| 0.32247
| 0.970588
| 1.705882
| 2.382353
| 32.166621
| 10.088276
| 2.208631
| -2.206426
| 2.208965
| -2.441275
| 7.997139
| -0.137923
| 2.788786
| 4.702254
| 705.519437
| 25.606237
| 19.973905
| 20.790402
| 16.272963
| 11.689846
| 12.738601
| 7.770141
| 8.981139
| 4.671995
| 6.079763
| 2.769798
| 3.910796
| -2.36
| 13,257,115.103119
| 31.64
| 21.191894
| 19.140304
| 206.61958
| 26.370038
| 6.544756
| 0
| 5.90718
| 0
| 11.938611
| 14.383612
| 0
| 0
| 11.761885
| 68.373541
| 32.104108
| 17.423613
| 12.145807
| 29.703194
| 29.607675
| 0
| 5.316789
| 5.733667
| 75.686055
| 12.29761
| 48.608161
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 62.858728
| 14.383612
| 0
| 58.29031
| 48.608161
| 0
| 0
| 0
| 149.95
| 41.786292
| 19.490139
| 0
| 12.173675
| 12.841643
| 12.841643
| 31.02435
| 12.15204
| 24.30408
| 24.392566
| 15.946722
| 0
| 1.263501
| 33.156071
| 29.761946
| 5.822052
| -2.491921
| -0.930581
| 21.073582
| 1.678684
| 0
| 0.56
| 34
| 6
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 9
| 20
| 0
| 0
| 0
| 0
| 3.4273
| 137.6795
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
|
3,907
| 10.893972
| 10.893972
| 0.009377
| -1.087923
| 0.142587
| 439.618
| 402.322
| 439.239244
| 170
| 0
| 0.320833
| -0.48123
| 0.48123
| 0.320833
| 1
| 1.733333
| 2.4
| 32.166621
| 10.088297
| 2.200736
| -2.198203
| 2.208377
| -2.339946
| 7.997123
| -0.138181
| 2.696935
| 4.507687
| 586.142537
| 22.614673
| 17.85855
| 18.675046
| 14.379117
| 10.528615
| 11.57737
| 6.996836
| 8.207834
| 4.238578
| 5.646346
| 2.471576
| 3.603776
| -1.83
| 2,097,031.491308
| 28.17
| 19.152412
| 17.064617
| 184.178312
| 21.05325
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 11.761885
| 68.373541
| 32.104108
| 17.423613
| 6.103966
| 24.908657
| 23.700496
| 0
| 0
| 5.733667
| 75.686055
| 5.752854
| 48.608161
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 50.406792
| 9.589074
| 0
| 58.29031
| 48.608161
| 0
| 0
| 0
| 120.85
| 24.084418
| 14.695602
| 0
| 17.423613
| 12.841643
| 12.841643
| 31.02435
| 12.15204
| 18.22806
| 25.151798
| 15.946722
| 0
| 1.256674
| 21.529479
| 27.637005
| 5.540528
| -1.829111
| -1.008683
| 21.347024
| 2.19375
| 0
| 0.565217
| 30
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 7
| 18
| 0
| 0
| 0
| 0
| 4.3111
| 124.6698
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N
|
3,908
| 12.751823
| 12.751823
| 0.030999
| -0.818447
| 0.111508
| 426.562
| 388.258
| 426.295454
| 172
| 0
| 0.242736
| -0.370153
| 0.370153
| 0.242736
| 0.9
| 1.4
| 1.833333
| 16.163667
| 9.994398
| 2.279077
| -2.254051
| 2.093003
| -2.550566
| 5.920527
| -0.132535
| 2.609481
| 5.103217
| 602.104112
| 23.26722
| 18.734543
| 18.734543
| 13.954504
| 10.342611
| 10.342611
| 8.273361
| 8.273361
| 4.200717
| 4.200717
| 2.90041
| 2.90041
| -2.65
| 1,204,870.520007
| 27.35
| 14.35103
| 12.738621
| 178.54393
| 32.212238
| 18.369842
| 5.959555
| 17.721539
| 0
| 0
| 19.376016
| 0
| 0
| 0
| 27.694949
| 37.519099
| 13.468494
| 6.041841
| 19.178149
| 29.967254
| 0
| 15.950366
| 28.295552
| 78.427495
| 6.544756
| 0
| 0
| 0
| 27.417701
| 0
| 0
| 0
| 54.637533
| 19.178149
| 11.835812
| 60.301972
| 4.992405
| 0
| 0
| 0
| 168.77
| 29.939882
| 19.178149
| 0
| 23.702546
| 38.514203
| 0
| 6.923737
| 0
| 27.694949
| 20.942771
| 11.467335
| 0
| 0
| 52.127783
| 8.03244
| 10.52302
| -0.909493
| -2.256889
| 2.382312
| 9.434161
| 0
| 0.75
| 30
| 7
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 10
| 14
| 0
| 0
| 0
| 0
| -0.1946
| 116.3509
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
|
3,909
| 14.687382
| 14.687382
| 0.039657
| -1.751293
| 0.015135
| 1,209.421
| 1,124.749
| 1,208.645462
| 472
| 0
| 0.24533
| -0.507967
| 0.507967
| 0.24533
| 0.701149
| 1.275862
| 1.850575
| 16.258586
| 9.983409
| 2.398303
| -2.305617
| 2.223695
| -2.612957
| 5.992931
| -0.141751
| 2.330503
| 1.22222
| 3,054.280838
| 63.320322
| 49.781559
| 49.781559
| 41.525426
| 29.498593
| 29.498593
| 22.776884
| 22.776884
| 14.909874
| 14.909874
| 10.505303
| 10.505303
| -9.08
| 27,937,966,330,494,240,000
| 67.051563
| 32.432025
| 20.001979
| 503.668517
| 84.399354
| 60.126079
| 5.959555
| 59.071797
| 0
| 0
| 52.937777
| 4.983979
| 0
| 0
| 58.026784
| 93.031305
| 74.308096
| 12.934202
| 58.158427
| 75.934277
| 0
| 67.702943
| 28.295552
| 159.624291
| 26.241151
| 84.072775
| 0
| 5.749512
| 59.318432
| 0
| 5.749512
| 0
| 175.713971
| 67.207837
| 11.835812
| 102.80609
| 72.244348
| 0
| 10.902925
| 0
| 431.54
| 108.240887
| 58.158427
| 0
| 106.236145
| 41.593455
| 5.516701
| 41.689542
| 45.167156
| 19.913841
| 67.795438
| 11.467335
| 0
| 0
| 155.166668
| 45.878634
| 13.29816
| -7.552275
| 1.581429
| 5.804408
| 8.822976
| 0
| 0.525424
| 87
| 17
| 28
| 0
| 2
| 2
| 2
| 2
| 4
| 14
| 15
| 28
| 32
| 0
| 2
| 2
| 6
| -1.4381
| 320.1101
| 0
| 1
| 1
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 10
| 10
| 0
| 0
| 1
| 3
| 11
| 2
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
|
3,910
| 9.984928
| 9.984928
| 0.340188
| 0.340188
| 0.837738
| 283.415
| 258.215
| 283.193614
| 112
| 0
| 0.115392
| -0.507956
| 0.507956
| 0.115392
| 1.333333
| 2.238095
| 3.095238
| 16.254705
| 9.521032
| 2.529713
| -2.586687
| 2.55584
| -2.603473
| 5.448034
| -0.005172
| 2.506628
| 1.830585
| 566.684823
| 14.449383
| 12.72249
| 12.72249
| 10.243149
| 8.417957
| 8.417957
| 7.154947
| 7.154947
| 6.298917
| 6.298917
| 5.465041
| 5.465041
| -1.28
| 102,536.122842
| 13.387576
| 4.876114
| 1.882901
| 127.022622
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 6.578936
| 24.98403
| 61.405586
| 18.001588
| 0
| 5.106527
| 0
| 0
| 4.89991
| 5.917906
| 49.981761
| 13.089513
| 41.98096
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.137791
| 11.835812
| 5.917906
| 43.231011
| 30.854057
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 17.206343
| 18.883484
| 49.775768
| 0
| 6.066367
| 29.6876
| 0
| 0
| 0
| 2.649835
| 9.984928
| 3.290573
| 1.216361
| 6.78707
| 9.84248
| 6.145419
| 0
| 0.578947
| 21
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 2
| 1
| 1
| 2
| 4
| 3.6366
| 85.6218
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
|
3,911
| 4.725833
| 4.725833
| 0.374074
| 0.374074
| 0.696252
| 204.298
| 192.202
| 204.072119
| 72
| 0
| 0.159539
| -0.348133
| 0.348133
| 0.159539
| 1.285714
| 2.142857
| 2.928571
| 32.166591
| 10.089784
| 2.292174
| -2.118717
| 2.312907
| -2.212866
| 8.137068
| 0.463947
| 2.778118
| 1.865634
| 360.810098
| 9.380469
| 7.888097
| 8.704594
| 6.932653
| 4.938274
| 5.923873
| 3.632632
| 4.694704
| 2.706832
| 3.715338
| 1.960375
| 3.004795
| -0.96
| 4,244.963988
| 8.356702
| 3.314921
| 1.319603
| 88.022718
| 4.89991
| 0
| 5.167652
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 42.09372
| 5.563451
| 18.842366
| 6.041841
| 0
| 16.929537
| 0
| 4.89991
| 4.992405
| 6.041841
| 18.842366
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 28.909928
| 0
| 0
| 11.605292
| 35.32424
| 0
| 0
| 0
| 15.6
| 0
| 0
| 0
| 0
| 6.041841
| 6.544756
| 23.028713
| 0
| 11.761885
| 35.231745
| 4.992405
| 0
| 1.887306
| 7.117037
| 1.248938
| 1.342593
| 1.208674
| 10.946266
| 0
| 2.249187
| 0
| 0.363636
| 14
| 0
| 2
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 0
| 3
| 1
| 0
| 1
| 1
| 3
| 2.1461
| 60.649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CSC2=NC(CN21)C3=CC=CC=C3
|
3,912
| 11.873786
| 11.873786
| 0.028462
| -0.570025
| 0.873971
| 291.391
| 266.191
| 291.183444
| 116
| 0
| 0.162799
| -0.490534
| 0.490534
| 0.162799
| 1.333333
| 2.095238
| 2.809524
| 16.489752
| 9.899145
| 2.204988
| -2.235545
| 2.290828
| -2.420695
| 5.985809
| 0.095687
| 2.424987
| 1.947231
| 505.246951
| 15.457819
| 13.108645
| 13.108645
| 9.865992
| 7.576296
| 7.576296
| 6.654721
| 6.654721
| 3.563303
| 3.563303
| 2.449272
| 2.449272
| -1.39
| 41,346.032295
| 15.988744
| 6.582461
| 4.545154
| 126.059098
| 15.160179
| 18.46036
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 39.679222
| 29.631406
| 0
| 14.637928
| 5.783245
| 0
| 5.316789
| 0
| 51.676568
| 13.151638
| 29.326004
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 35.684302
| 6.420822
| 0
| 49.534295
| 18.199101
| 0
| 0
| 0
| 58.56
| 6.103966
| 9.901065
| 0
| 17.929052
| 12.965578
| 29.718058
| 0
| 0
| 18.199101
| 26.088
| 4.736863
| 5.737531
| 0
| 11.873786
| 13.218621
| 1.740785
| 0.923154
| 5.583121
| 1.79357
| 6.879432
| 0
| 0.588235
| 21
| 2
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 2
| 4
| 5
| 0
| 0
| 0
| 2
| 2.3334
| 82.968
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O
|
3,913
| 13.334976
| 13.334976
| 0.013056
| -0.850247
| 0.764577
| 420.528
| 391.296
| 420.221306
| 162
| 0
| 0.313995
| -0.480566
| 0.480566
| 0.313995
| 1.064516
| 1.709677
| 2.258065
| 19.142145
| 9.648559
| 2.49533
| -2.483952
| 2.442837
| -2.558836
| 5.817492
| -0.148833
| 2.798257
| 1.467648
| 961.151527
| 22.062267
| 17.928454
| 17.928454
| 14.909486
| 11.114456
| 11.114456
| 9.220491
| 9.220491
| 7.749433
| 7.749433
| 5.796964
| 5.796964
| -2.71
| 11,375,518.456821
| 21.519337
| 8.434242
| 3.742717
| 182.859729
| 10.006437
| 5.817221
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.390415
| 5.261892
| 0
| 49.388307
| 67.826408
| 12.586597
| 16.899202
| 14.29148
| 5.969305
| 5.261892
| 4.89991
| 5.917906
| 55.899667
| 13.089513
| 71.541427
| 0
| 6.069221
| 0
| 4.390415
| 0
| 0
| 35.107096
| 15.624518
| 23.06624
| 50.154748
| 54.597304
| 0
| 0
| 0
| 64.33
| 16.799286
| 19.553371
| 0
| 11.735127
| 12.462662
| 49.899702
| 12.132734
| 12.132734
| 37.255573
| 10.969131
| 0
| 13.334976
| 0
| 14.825011
| 20.110098
| 0.380709
| -1.038555
| 18.831375
| 3.859499
| 3.53022
| 0
| 0.461538
| 31
| 1
| 4
| 1
| 1
| 2
| 2
| 0
| 2
| 3
| 1
| 5
| 4
| 1
| 1
| 2
| 4
| 4.89408
| 117.0568
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F
|
3,914
| 5.441956
| 5.441956
| 0.569636
| 0.569636
| 0.802702
| 328.481
| 304.289
| 328.160934
| 122
| 0
| 0.120521
| -0.496686
| 0.496686
| 0.120521
| 1.086957
| 1.826087
| 2.565217
| 32.166581
| 10.095099
| 2.246064
| -2.349114
| 2.487103
| -2.311936
| 7.993771
| 0.342432
| 2.532065
| 1.987094
| 686.819872
| 16.396977
| 14.243939
| 15.060436
| 11.079719
| 7.953948
| 8.770445
| 6.381462
| 7.465239
| 4.003937
| 5.134206
| 3.12554
| 4.201647
| -1.65
| 180,293.18001
| 16.216344
| 6.850696
| 3.483769
| 142.793584
| 14.536682
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.818356
| 44.278718
| 28.946847
| 18.48457
| 4.736863
| 23.136657
| 0
| 4.89991
| 5.917906
| 16.714704
| 39.194564
| 42.464569
| 0
| 5.749512
| 9.636773
| 11.374773
| 5.749512
| 11.761885
| 39.194564
| 0
| 5.917906
| 6.923737
| 52.255536
| 0
| 0
| 0
| 15.71
| 0
| 0
| 0
| 0
| 5.917906
| 18.839025
| 21.16574
| 7.109798
| 17.828252
| 67.217103
| 4.736863
| 5.441956
| 1.83879
| 7.308661
| 0
| 2.543996
| 1.480742
| 15.013988
| 0
| 4.380198
| 5.99167
| 0.368421
| 23
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 0
| 4
| 5
| 0
| 0
| 0
| 3
| 4.4956
| 98.283
| 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
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C
|
3,915
| 9.49537
| 9.49537
| 0.207755
| -0.827315
| 0.502106
| 183.207
| 170.103
| 183.089543
| 72
| 0
| 0.157262
| -0.50426
| 0.50426
| 0.157262
| 1.230769
| 1.846154
| 2.307692
| 16.303609
| 10.038271
| 2.130641
| -2.144351
| 2.278192
| -2.237248
| 5.409026
| 0.152678
| 2.081316
| 2.966828
| 298.91133
| 10.008072
| 7.305742
| 7.305742
| 6.019745
| 3.976138
| 3.976138
| 3.052106
| 3.052106
| 1.839021
| 1.839021
| 1.027993
| 1.027993
| -1.26
| 703.484942
| 9.825179
| 3.635895
| 2.105391
| 76.248821
| 21.05325
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 24.619923
| 6.041841
| 6.103966
| 15.319582
| 0
| 0
| 0
| 5.733667
| 19.069544
| 0
| 23.762553
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 21.361423
| 0
| 0
| 18.591155
| 18.199101
| 0
| 0
| 0
| 86.71
| 12.145807
| 5.106527
| 0
| 11.499024
| 5.563451
| 0
| 18.199101
| 6.923737
| 0
| 0
| 15.946722
| 0
| 0
| 0
| 27.625419
| 5.95296
| -0.460348
| 3.714669
| -0.827315
| 1.661281
| 0
| 0.333333
| 13
| 5
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 4
| 2
| 0
| 0
| 0
| 1
| 0.4784
| 48.3808
| 0
| 1
| 1
| 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
| 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
|
CC(C(C1=CC(=C(C=C1)O)O)O)N
|
3,916
| 9.913962
| 9.913962
| 0.376736
| 0.376736
| 0.771814
| 257.377
| 234.193
| 257.177964
| 102
| 0
| 0.115392
| -0.507956
| 0.507956
| 0.115392
| 1.263158
| 2.157895
| 3.052632
| 16.254703
| 9.522023
| 2.524622
| -2.580809
| 2.553131
| -2.59298
| 5.446923
| 0.002738
| 2.434132
| 1.904867
| 511.983571
| 13.035169
| 11.730926
| 11.730926
| 9.205144
| 7.732446
| 7.732446
| 6.851944
| 6.851944
| 6.097939
| 6.097939
| 5.184726
| 5.184726
| -1.02
| 37,198.406868
| 11.777527
| 3.986483
| 1.525348
| 114.98234
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.90801
| 68.453258
| 11.456831
| 0
| 5.106527
| 0
| 0
| 4.89991
| 5.917906
| 49.981761
| 13.592428
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.640706
| 11.835812
| 5.917906
| 43.231011
| 18.199101
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 11.164502
| 11.959747
| 56.196589
| 0
| 6.066367
| 24.080316
| 0
| 0
| 0
| 2.587335
| 9.913962
| 3.357338
| 1.26771
| 6.845868
| 7.925743
| 1.218515
| 2.300196
| 0.647059
| 19
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 0
| 1
| 1
| 2
| 4
| 3.0804
| 76.4818
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 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
|
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
|
3,917
| 12.789501
| 12.789501
| 0.256019
| -0.582778
| 0.464571
| 220.203
| 211.131
| 220.064806
| 82
| 0
| 0.210324
| -0.493547
| 0.493547
| 0.210324
| 1.5625
| 2.25
| 2.75
| 19.142143
| 10.188618
| 2.100692
| -2.053403
| 2.12362
| -2.068715
| 5.974863
| -0.112926
| 2.171908
| 2.980455
| 489.003084
| 12.129392
| 8.490041
| 8.490041
| 7.540913
| 4.411687
| 4.411687
| 3.026944
| 3.026944
| 1.788026
| 1.788026
| 1.063867
| 1.063867
| -2.35
| 3,040.67132
| 11.72326
| 4.936109
| 2.819093
| 91.630244
| 10.423316
| 11.886442
| 11.356349
| 5.8831
| 0
| 0
| 4.794537
| 4.390415
| 5.261892
| 0
| 6.066367
| 18.199101
| 12.611123
| 0
| 14.29148
| 11.470631
| 5.261892
| 0
| 0
| 6.923737
| 5.316789
| 41.538893
| 0
| 6.069221
| 5.316789
| 10.077801
| 0
| 0
| 10.889772
| 4.794537
| 17.148334
| 6.923737
| 35.721672
| 0
| 0
| 0
| 73.12
| 23.05667
| 14.29148
| 0
| 5.687386
| 0
| 12.990104
| 18.199101
| 6.069221
| 0
| 5.316789
| 5.261892
| 12.789501
| 0
| 10.919136
| 20.39
| -0.142814
| -1.635522
| 6.858241
| 0
| 1.154792
| 0
| 0.090909
| 16
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| 2.11978
| 55.9715
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 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
|
CC(=O)C(=C(NC1=CC(=CC=C1)F)O)C#N
|
3,918
| 11.933675
| 11.933675
| 0.186134
| -4.792069
| 0.504968
| 286.209
| 277.137
| 286.056527
| 106
| 0
| 0.572596
| -0.493547
| 0.572596
| 0.493547
| 1.35
| 1.9
| 2.3
| 19.42244
| 10.187882
| 2.304581
| -2.099446
| 2.239365
| -2.165841
| 5.974938
| -0.274192
| 2.297996
| 2.859726
| 571.095723
| 15.336499
| 10.154218
| 10.154218
| 9.225364
| 5.1979
| 5.1979
| 3.588777
| 3.588777
| 2.051303
| 2.051303
| 1.237573
| 1.237573
| -2.69
| 15,433.34186
| 15.36777
| 5.96788
| 4.529109
| 111.439802
| 15.160179
| 11.818733
| 11.356349
| 5.8831
| 0
| 6.362359
| 4.794537
| 0
| 5.261892
| 13.171245
| 0
| 24.265468
| 12.611123
| 0
| 27.809173
| 11.470631
| 5.261892
| 0
| 0
| 13.286096
| 5.316789
| 35.721672
| 0
| 11.818733
| 10.053652
| 18.858631
| 5.749512
| 0
| 17.252131
| 4.794537
| 11.331113
| 6.923737
| 35.721672
| 0
| 0
| 0
| 82.35
| 29.35132
| 23.07231
| 0
| 5.687386
| 0
| 19.056471
| 18.201955
| 0
| 0
| 10.053652
| 5.261892
| 39.460779
| 0
| 10.992076
| 20.464672
| -0.299405
| -1.752214
| 5.915524
| -4.792069
| 1.093971
| 0
| 0.166667
| 20
| 2
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 2
| 8
| 4
| 0
| 0
| 0
| 1
| 2.87928
| 62.6965
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(=C(NC1=CC=C(C=C1)OC(F)(F)F)O)C#N
|
3,919
| 11.057159
| 11.057159
| 0.308449
| -0.496649
| 0.491747
| 360.005
| 351.941
| 357.895252
| 88
| 0
| 0.210354
| -0.493547
| 0.493547
| 0.210354
| 1.470588
| 2.117647
| 2.647059
| 79.919762
| 10.189485
| 2.114535
| -2.083375
| 2.268515
| -2.072178
| 9.105962
| -0.112926
| 2.23532
| 3.106311
| 532.763235
| 12.999636
| 8.790655
| 11.962648
| 7.951596
| 4.517336
| 6.103333
| 3.140765
| 4.910777
| 1.882147
| 3.0669
| 1.081762
| 1.788598
| -1.32
| 4,613.699922
| 13.743776
| 5.844935
| 3.579106
| 115.199804
| 10.423316
| 6.069221
| 11.356349
| 5.8831
| 0
| 0
| 4.794537
| 0
| 5.261892
| 0
| 15.929944
| 34.129045
| 15.869176
| 5.687386
| 9.901065
| 43.330519
| 5.261892
| 0
| 0
| 6.923737
| 5.316789
| 38.600744
| 0
| 6.069221
| 5.316789
| 5.687386
| 0
| 31.859888
| 10.889772
| 4.794537
| 11.331113
| 6.923737
| 38.600744
| 0
| 0
| 0
| 73.12
| 11.666345
| 9.901065
| 0
| 5.573105
| 10.160106
| 4.47272
| 6.923737
| 18.201955
| 6.066367
| 37.176676
| 5.261892
| 1.505023
| 6.560927
| 11.057159
| 20.954565
| 0.238658
| -0.956093
| 6.925071
| 0
| 1.21469
| 0
| 0.090909
| 17
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 1
| 3.50568
| 71.4135
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(=C(NC1=C(C=CC(=C1)Br)Br)O)C#N
|
3,920
| 11.154529
| 11.154529
| 0.047801
| -0.923297
| 0.781257
| 363.501
| 334.269
| 363.219829
| 142
| 0
| 0.336759
| -0.477599
| 0.477599
| 0.336759
| 0.925926
| 1.518519
| 2
| 16.365607
| 9.617772
| 2.49059
| -2.42522
| 2.557813
| -2.342225
| 5.866741
| 0.069609
| 3.40449
| 1.838752
| 918.142514
| 19.61252
| 17.017854
| 17.017854
| 12.566951
| 9.927809
| 9.927809
| 9.799854
| 9.799854
| 6.96409
| 6.96409
| 4.829611
| 4.829611
| -2.16
| 1,599,184.228366
| 18.214851
| 5.668455
| 2.790139
| 161.396486
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.983979
| 4.794537
| 0
| 0
| 39.827683
| 77.823545
| 11.611834
| 11.257379
| 9.901065
| 5.969305
| 0
| 4.983979
| 0
| 76.546944
| 0
| 63.973497
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 16.244971
| 6.923737
| 91.683958
| 30.462312
| 0
| 0
| 0
| 50.19
| 5.969305
| 4.794537
| 0
| 21.808423
| 0
| 18.535571
| 41.292293
| 6.066367
| 6.066367
| 51.735399
| 5.106527
| 0
| 0
| 15.702325
| 9.154385
| 7.285971
| -0.923297
| 8.456921
| 6.076838
| 11.663524
| 0
| 0.5
| 27
| 1
| 3
| 2
| 0
| 2
| 1
| 1
| 2
| 2
| 1
| 3
| 3
| 1
| 0
| 1
| 4
| 5.51712
| 107.6753
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)O)C(CCC2(C)C)(C)C
|
3,921
| 12.259054
| 12.259054
| 0.108363
| -0.430644
| 0.463307
| 338.403
| 316.227
| 338.151809
| 130
| 0
| 0.185357
| -0.507966
| 0.507966
| 0.185357
| 1.16
| 1.8
| 2.36
| 16.466314
| 9.829156
| 2.217042
| -2.226861
| 2.368809
| -2.131962
| 6.06567
| 0.104293
| 2.599219
| 2.400175
| 814.534848
| 18.61252
| 14.614183
| 14.614183
| 11.779224
| 7.847385
| 7.847385
| 6.281578
| 6.281578
| 4.118614
| 4.118614
| 2.406286
| 2.406286
| -3.01
| 287,837.525774
| 18.330409
| 7.259985
| 4.095694
| 147.257305
| 14.949918
| 17.248535
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 19.923495
| 42.483876
| 28.171712
| 7.109798
| 19.744455
| 11.859265
| 0
| 0
| 0
| 19.262465
| 7.109798
| 71.819533
| 0
| 17.248535
| 4.736863
| 0
| 17.248535
| 0
| 23.106097
| 5.41499
| 0
| 35.332366
| 55.129178
| 0
| 6.07602
| 0
| 66.76
| 5.41499
| 15.007592
| 0
| 17.282269
| 22.439866
| 0
| 31.384919
| 30.351141
| 13.847474
| 6.578936
| 4.736863
| 5.299766
| 0
| 12.259054
| 19.54574
| 1.412713
| 0.496593
| 9.367263
| 4.839013
| 7.690349
| 1.506175
| 0.190476
| 25
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 2
| 4
| 6
| 0
| 0
| 0
| 2
| 4.4661
| 99.3531
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O
|
3,922
| 11.913152
| 11.913152
| 0.098241
| 0.098241
| 0.788917
| 235.351
| 212.167
| 235.18049
| 94
| 0
| 0.279071
| -0.327605
| 0.327605
| 0.279071
| 1.176471
| 1.705882
| 2.176471
| 16.150138
| 10.099693
| 2.119892
| -2.160747
| 2.182901
| -3.120047
| 5.925182
| -0.887537
| 2.307846
| 2.680268
| 363.558642
| 12.836499
| 11.261619
| 11.261619
| 8.078917
| 6.276568
| 6.276568
| 4.448869
| 4.448869
| 3.156102
| 3.156102
| 1.922303
| 1.922303
| -1.35
| 5,511.135253
| 13.713898
| 6.401221
| 3.858201
| 103.822158
| 10.216698
| 0
| 6.544756
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 38.821852
| 5.687386
| 13.089513
| 9.694447
| 11.594566
| 0
| 0
| 0
| 27.694949
| 24.951058
| 29.326004
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 25.541449
| 4.794537
| 13.847474
| 24.974377
| 18.199101
| 0
| 0
| 0
| 33.54
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 29.903802
| 4.89991
| 0
| 32.046576
| 19.164263
| 0
| 0
| 0
| 13.212909
| 3.017824
| 3.198935
| 0.098241
| 6.051313
| 0
| 10.754111
| 0
| 0.5
| 17
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 2
| 3
| 5
| 0
| 0
| 0
| 1
| 1.16664
| 71.4574
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C
|
3,923
| 12.282457
| 12.282457
| 0.113843
| 0.113843
| 0.785032
| 263.405
| 236.189
| 263.21179
| 106
| 0
| 0.279148
| -0.320696
| 0.320696
| 0.279148
| 1.052632
| 1.526316
| 1.947368
| 16.150632
| 10.098206
| 2.245912
| -2.345772
| 2.193037
| -2.515115
| 5.927069
| -0.915149
| 2.405336
| 2.80502
| 407.860453
| 14.466255
| 12.91594
| 12.91594
| 8.975493
| 7.187926
| 7.187926
| 5.263423
| 5.263423
| 4.237023
| 4.237023
| 2.501442
| 2.501442
| -1.35
| 13,594.960812
| 15.706657
| 6.711337
| 3.803895
| 116.762014
| 9.799819
| 0
| 6.544756
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 45.745589
| 5.687386
| 19.634269
| 9.277568
| 11.594566
| 0
| 0
| 0
| 34.618686
| 31.495814
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 36.569236
| 4.794537
| 13.847474
| 31.898115
| 18.199101
| 0
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 40.931589
| 0
| 0
| 32.046576
| 26.088
| 0
| 0.84401
| 0
| 12.282457
| 3.08213
| 3.209074
| 0.113843
| 6.082518
| 0
| 14.052635
| 0
| 0.5625
| 19
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 6
| 0
| 0
| 0
| 1
| 3.11844
| 81.2961
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C
|
3,924
| 13.470293
| 13.470293
| 0.029896
| -0.252596
| 0.414056
| 491.626
| 456.346
| 491.274819
| 190
| 0
| 0.238068
| -0.324485
| 0.324485
| 0.238068
| 0.805556
| 1.305556
| 1.833333
| 19.143523
| 9.87124
| 2.204772
| -2.342257
| 2.296503
| -2.483434
| 5.932981
| -0.117288
| 2.866549
| 1.252354
| 1,074.11053
| 25.492989
| 21.143662
| 21.143662
| 17.38505
| 12.705359
| 12.705359
| 9.730691
| 9.730691
| 7.089558
| 7.089558
| 4.999656
| 4.999656
| -3.09
| 121,473,784.355496
| 25.986673
| 12.239105
| 6.987028
| 212.481188
| 10.216698
| 11.634442
| 0
| 5.90718
| 0
| 0
| 9.694447
| 8.78083
| 0
| 0
| 42.464569
| 79.753148
| 37.784318
| 6.544756
| 13.575367
| 11.594566
| 0
| 9.799819
| 0
| 32.607024
| 44.585327
| 100.618285
| 0
| 0
| 5.316789
| 14.468216
| 0
| 0
| 54.975538
| 4.794537
| 25.481916
| 41.013355
| 66.730038
| 0
| 0
| 0
| 35.58
| 0
| 13.575367
| 0
| 23.459527
| 6.544756
| 73.506618
| 24.265468
| 0
| 56.312044
| 15.116608
| 0
| 26.940586
| 0
| 17.25626
| 3.080636
| 5.156439
| -0.37707
| 19.276083
| 1.877112
| 8.95662
| 0
| 0.366667
| 36
| 1
| 4
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 1
| 6
| 9
| 0
| 1
| 1
| 4
| 5.75004
| 141.3027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
|
3,925
| 12.196923
| 12.196923
| 0.087066
| -0.947348
| 0.255941
| 380.525
| 344.237
| 380.256274
| 154
| 0
| 0.327476
| -0.478082
| 0.478082
| 0.327476
| 1.296296
| 2.037037
| 2.703704
| 16.364693
| 9.878674
| 2.389
| -2.184871
| 2.340921
| -2.192862
| 5.842444
| -0.131036
| 2.865662
| 2.473937
| 510.832526
| 20.23384
| 16.718251
| 16.718251
| 12.845443
| 10.313103
| 10.313103
| 7.882042
| 7.882042
| 5.378967
| 5.378967
| 3.820615
| 3.820615
| -1.46
| 640,438.102198
| 23.579154
| 12.842583
| 9.337816
| 162.723744
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 57.758821
| 31.601193
| 24.332654
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 17.753718
| 83.842802
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 17.753718
| 71.634869
| 24.30408
| 0
| 0
| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 24.039879
| 25.180371
| 38.180128
| 0
| 12.15204
| 6.07602
| 13.847474
| 5.106527
| 0
| 0
| 22.618369
| 28.993956
| 0
| -0.840406
| 0
| 12.430062
| 4.298019
| 0
| 0.727273
| 27
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 13
| 1
| 0
| 1
| 1
| 3.8872
| 106.3074
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 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
| 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
| 2
| 0
|
CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O
|
3,926
| 12.848494
| 12.848494
| 0.22304
| -1.41903
| 0.370344
| 406.545
| 372.273
| 406.213758
| 158
| 0
| 0.237259
| -0.391174
| 0.391174
| 0.237259
| 1.296296
| 1.962963
| 2.518519
| 32.166525
| 9.91545
| 2.48092
| -2.436862
| 2.300901
| -2.652535
| 7.986427
| -0.210632
| 2.986507
| 2.0941
| 494.472306
| 20.3006
| 16.485392
| 17.301889
| 12.704815
| 9.618716
| 10.906617
| 7.797319
| 8.73334
| 5.655839
| 6.510416
| 4.132293
| 4.81155
| -0.42
| 784,871.983259
| 22.864807
| 9.865355
| 5.144545
| 164.816413
| 30.479761
| 29.851864
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 11.761885
| 13.344559
| 38.986728
| 6.544756
| 18.187648
| 29.95751
| 17.669065
| 0
| 10.216698
| 5.917906
| 81.149451
| 19.848198
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 99.120909
| 9.5314
| 5.917906
| 33.109939
| 0
| 0
| 0
| 0
| 122.49
| 41.997671
| 25.220647
| 0
| 11.949021
| 5.917906
| 25.807221
| 18.685622
| 6.255769
| 11.947582
| 12.240526
| 4.736863
| 5.718679
| 1.19694
| 14.85863
| 43.533395
| -0.754962
| 0.244656
| -1.196001
| -1.495923
| 4.484754
| 1.909831
| 0.944444
| 27
| 5
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 5
| 9
| 7
| 0
| 2
| 2
| 2
| -0.857
| 103.2409
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
|
3,927
| 14.447914
| 14.447914
| 0.189438
| -0.538079
| 0.891597
| 337.351
| 317.191
| 337.143784
| 130
| 0
| 0.414317
| -0.442046
| 0.442046
| 0.414317
| 1.375
| 2.125
| 2.791667
| 19.142217
| 10.184585
| 2.324928
| -2.290935
| 2.278239
| -2.364739
| 5.897332
| -0.118847
| 2.943833
| 1.692165
| 633.74858
| 17.104084
| 13.457427
| 13.457427
| 11.541714
| 7.891995
| 7.891995
| 5.788595
| 5.788595
| 4.047468
| 4.047468
| 2.820652
| 2.820652
| -2.35
| 354,672.958099
| 16.505767
| 7.04166
| 3.587168
| 138.854362
| 19.690424
| 11.921187
| 0
| 5.90718
| 0
| 6.09324
| 9.694447
| 9.184952
| 0
| 0
| 0
| 18.199101
| 20.01325
| 37.678049
| 23.453215
| 23.375192
| 0
| 5.316789
| 0
| 13.027704
| 49.192609
| 24.016322
| 0
| 0
| 15.116608
| 20.559725
| 0
| 0
| 57.497176
| 14.268263
| 5.817221
| 6.923737
| 18.199101
| 0
| 0
| 0
| 71.11
| 12.197206
| 13.979489
| 0
| 24.813913
| 37.678049
| 0
| 17.890014
| 12.132734
| 4.89991
| 5.316789
| 9.473726
| 24.904246
| 0
| 26.201736
| 2.608129
| 0.948375
| -0.571372
| 4.715445
| -0.979393
| 4.3395
| 0
| 0.5
| 24
| 1
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 1
| 8
| 4
| 0
| 2
| 2
| 3
| 1.1236
| 85.7307
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
|
3,928
| 10.540788
| 10.540788
| 0.170665
| -0.170665
| 0.340752
| 279.468
| 246.204
| 279.256215
| 116
| 0
| 0.216913
| -0.36968
| 0.36968
| 0.216913
| 0.8
| 1.35
| 1.95
| 16.14602
| 10.088881
| 1.935671
| -1.979295
| 2.073424
| -2.088775
| 5.730689
| -0.117642
| 2.42555
| 3.173766
| 268.591788
| 14.891059
| 13.280281
| 13.280281
| 9.770056
| 8.353119
| 8.353119
| 5.447048
| 5.447048
| 3.37381
| 3.37381
| 2.110658
| 2.110658
| -1.05
| 22,676.463752
| 18.95
| 16.00571
| 16.95
| 125.065474
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 63.331926
| 38.52493
| 6.420822
| 0
| 4.794537
| 5.90718
| 0
| 0
| 5.733667
| 83.973597
| 0
| 24.30408
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.90718
| 4.794537
| 0
| 83.973597
| 24.30408
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 6.420822
| 19.262465
| 51.366573
| 0
| 0
| 31.227818
| 5.733667
| 0
| 0
| 10.540788
| 0
| 5.093131
| -0.170665
| 0
| 22.963137
| 2.240276
| 0
| 0.722222
| 20
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 14
| 0
| 0
| 0
| 0
| 5.2852
| 88.5524
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCC=CCC=CCCCCCCCC(=O)N
|
3,929
| 10.318565
| 10.318565
| 0.323902
| -0.670665
| 0.318262
| 280.452
| 248.196
| 280.24023
| 116
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.8
| 1.35
| 1.95
| 16.365132
| 10.091065
| 1.951861
| -1.975754
| 2.075464
| -1.928406
| 5.660176
| -0.136653
| 2.42555
| 3.173766
| 266.591788
| 14.891059
| 13.150144
| 13.150144
| 9.770056
| 8.288051
| 8.288051
| 5.374474
| 5.374474
| 3.341276
| 3.341276
| 2.087653
| 2.087653
| -1.05
| 22,676.463752
| 18.95
| 16.00571
| 16.95
| 124.519817
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 63.331926
| 38.52493
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 83.973597
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 83.973597
| 24.30408
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 25.683286
| 44.945751
| 0
| 0
| 31.227818
| 5.106527
| 0
| 0
| 10.318565
| 8.50268
| 0
| -0.670665
| 0
| 22.28135
| 2.234736
| 0
| 0.722222
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 14
| 0
| 0
| 0
| 0
| 5.8845
| 86.9938
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCC=CCC=CCCCCCCCC(=O)O
|
3,930
| 14.18826
| 14.18826
| 0.100486
| -0.699264
| 0.487162
| 391.474
| 370.306
| 391.168462
| 146
| 0
| 0.24246
| -0.279966
| 0.279966
| 0.24246
| 0.666667
| 1.2
| 1.8
| 16.155684
| 9.721065
| 2.506524
| -2.292569
| 2.483438
| -2.417986
| 6.128698
| -0.122066
| 3.035649
| 1.696389
| 1,119.047913
| 20.390694
| 16.479057
| 16.479057
| 14.777624
| 10.048021
| 10.048021
| 7.639845
| 7.639845
| 5.797904
| 5.797904
| 4.447702
| 4.447702
| -3.79
| 14,842,720.950933
| 18.252034
| 7.559993
| 3.06702
| 175.417275
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 19.662404
| 0
| 0
| 0
| 36.398202
| 71.996567
| 30.474761
| 11.102377
| 4.794537
| 17.281952
| 0
| 9.967957
| 0
| 18.256634
| 4.89991
| 120.340501
| 0
| 0
| 4.89991
| 11.374773
| 0
| 0
| 15.875137
| 23.051171
| 0
| 16.690354
| 103.650146
| 0
| 0
| 0
| 46.09
| 5.41499
| 4.794537
| 0
| 5.90718
| 12.841643
| 28.065127
| 0
| 24.787374
| 77.696315
| 16.034324
| 0
| 0
| 0
| 24.35886
| 0
| 4.397785
| 0.100486
| 26.026684
| 8.366185
| 0
| 0
| 0.115385
| 30
| 0
| 4
| 0
| 1
| 1
| 2
| 2
| 4
| 3
| 0
| 4
| 5
| 0
| 0
| 0
| 5
| 4.8781
| 117.59
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5
|
3,931
| 10.755328
| 10.755328
| 0.200123
| -1.269434
| 0.486216
| 649.968
| 638.88
| 649.782775
| 122
| 0
| 0.153563
| -0.54844
| 0.54844
| 0.153563
| 1.173913
| 1.782609
| 2.304348
| 126.91474
| 10.069685
| 2.130402
| -2.154377
| 2.344262
| -2.427518
| 14.114773
| -0.306976
| 2.4612
| 2.259938
| 728.492115
| 17.1459
| 11.554411
| 18.026905
| 10.773765
| 6.383595
| 9.619842
| 4.733522
| 8.220094
| 2.955493
| 5.422113
| 1.833964
| 4.437981
| -0.34
| 98,209.278051
| 18.990978
| 8.160013
| 5.063965
| 173.572264
| 25.478122
| 11.499024
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 110.08872
| 6.041841
| 16.679852
| 19.744455
| 73.741917
| 0
| 0
| 5.733667
| 12.462662
| 0
| 46.605834
| 0
| 17.248535
| 15.577058
| 0
| 17.248535
| 67.772612
| 17.117674
| 11.215359
| 10.710547
| 5.563451
| 30.331835
| 0
| 0
| 0
| 95.61
| 12.011146
| 15.007592
| 0
| 12.170333
| 15.069206
| 12.703816
| 0
| 18.199101
| 34.723605
| 45.181741
| 10.47053
| 8.279322
| 6.291401
| 10.755328
| 20.308487
| 6.326837
| 0.225603
| 7.639565
| 0.200123
| 0
| 0
| 0.133333
| 23
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 2
| 8
| 5
| 0
| 0
| 0
| 2
| 2.618
| 109.4602
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 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(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O
|
3,932
| 10.373534
| 10.373534
| 0.01487
| -1.013344
| 0.284356
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.84
| 1.44
| 2.04
| 16.365634
| 10.067059
| 2.124192
| -2.127725
| 2.064508
| -2.232189
| 5.660437
| -0.136803
| 2.563285
| 3.966807
| 451.002866
| 18.916003
| 14.997703
| 14.997703
| 11.968433
| 8.912818
| 8.912818
| 5.946637
| 5.946637
| 3.585305
| 3.585305
| 2.088144
| 2.088144
| -1.69
| 196,509.132848
| 23.31
| 15.815473
| 15.572183
| 150.253196
| 20.42611
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.794363
| 19.262465
| 6.420822
| 18.311899
| 25.220647
| 5.969305
| 0
| 0
| 0
| 70.181388
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 44.707314
| 4.794537
| 0
| 51.869489
| 48.608161
| 0
| 0
| 0
| 97.99
| 24.281204
| 20.114119
| 0
| 12.841643
| 6.420822
| 25.683286
| 6.07602
| 36.456121
| 6.07602
| 6.923737
| 5.106527
| 0
| 0
| 10.373534
| 37.566876
| 0
| -0.907889
| 0
| 16.004269
| 2.129876
| 0
| 0.55
| 25
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 5
| 14
| 0
| 0
| 0
| 0
| 3.1291
| 100.2092
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O
|
3,933
| 10.351173
| 10.351173
| 0.064448
| -0.855249
| 0.284356
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.84
| 1.44
| 2.04
| 16.365532
| 10.058311
| 2.110739
| -2.131165
| 2.074076
| -2.228757
| 5.660478
| -0.136702
| 2.562849
| 3.955562
| 451.002866
| 18.916003
| 14.997703
| 14.997703
| 11.968433
| 8.912818
| 8.912818
| 5.946637
| 5.946637
| 3.585305
| 3.585305
| 2.088144
| 2.088144
| -1.69
| 196,421.886699
| 23.31
| 15.815473
| 15.572183
| 150.253196
| 20.42611
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.794363
| 19.262465
| 6.420822
| 18.311899
| 25.220647
| 5.969305
| 0
| 0
| 0
| 70.181388
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 44.707314
| 4.794537
| 0
| 51.869489
| 48.608161
| 0
| 0
| 0
| 97.99
| 24.281204
| 20.114119
| 0
| 6.420822
| 19.262465
| 19.262465
| 0
| 48.608161
| 0
| 6.923737
| 5.106527
| 0
| 0
| 10.351173
| 37.617488
| 0
| -0.85383
| 0
| 15.958192
| 2.093644
| 0
| 0.55
| 25
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 5
| 14
| 0
| 0
| 0
| 0
| 3.1291
| 100.2092
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O
|
3,934
| 5.846718
| 5.846718
| 0.362512
| 0.362512
| 0.801439
| 328.437
| 308.277
| 328.124549
| 120
| 0
| 0.26984
| -0.480934
| 0.480934
| 0.26984
| 1.130435
| 1.913043
| 2.695652
| 32.092057
| 9.916239
| 2.138714
| -2.206039
| 2.257248
| -2.295382
| 7.798752
| 0.397895
| 2.60602
| 1.727098
| 717.917815
| 16.23384
| 13.411701
| 14.228197
| 11.169035
| 7.755543
| 8.163792
| 5.602758
| 5.951998
| 4.060611
| 4.417806
| 2.740528
| 2.930282
| -2.14
| 224,096.886758
| 15.744191
| 6.959388
| 3.615295
| 141.602613
| 9.473726
| 11.567375
| 0
| 5.879988
| 5.174562
| 0
| 4.89991
| 0
| 4.983979
| 0
| 12.132734
| 67.227164
| 13.114039
| 7.109798
| 9.473726
| 23.210299
| 0
| 4.983979
| 0
| 25.683286
| 19.057379
| 47.525105
| 0
| 11.6295
| 14.373636
| 5.817863
| 11.6295
| 12.217873
| 24.31601
| 12.841643
| 0
| 23.968546
| 36.398202
| 0
| 0
| 0
| 34.59
| 0
| 0
| 0
| 0
| 16.872414
| 18.591155
| 23.968546
| 18.076074
| 25.246773
| 17.116713
| 21.691599
| 10.990107
| 5.397855
| 6.093733
| 0.362512
| 2.801892
| 2.017256
| 11.779873
| 4.796292
| 0
| 3.427146
| 0.333333
| 23
| 0
| 4
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 0
| 5
| 3
| 0
| 0
| 0
| 3
| 3.7691
| 95.502
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2
|
3,935
| 13.062802
| 13.062802
| 0.335294
| -1.019664
| 0.384488
| 405.495
| 374.247
| 405.226371
| 160
| 0
| 0.325915
| -0.48008
| 0.48008
| 0.325915
| 1.103448
| 1.827586
| 2.448276
| 16.372032
| 10.016632
| 2.375684
| -2.290663
| 2.201321
| -2.538931
| 5.878117
| -0.149467
| 3.198564
| 2.078694
| 682.153956
| 21.225404
| 16.626499
| 16.626499
| 13.934759
| 10.198225
| 10.198225
| 7.446703
| 7.446703
| 5.330935
| 5.330935
| 3.734919
| 3.734919
| -2.45
| 3,072,694.215677
| 22.835111
| 11.527075
| 6.829611
| 170.622324
| 20.846632
| 12.083682
| 0
| 5.90718
| 0
| 11.938611
| 14.905863
| 4.794537
| 0
| 0
| 36.752657
| 50.633138
| 6.544756
| 6.041841
| 24.596666
| 17.84579
| 0
| 10.216698
| 5.733667
| 63.071274
| 13.089513
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 64.17379
| 20.804433
| 0
| 44.088381
| 30.331835
| 0
| 0
| 0
| 132.96
| 30.064133
| 24.596666
| 0
| 5.90718
| 51.614443
| 11.984273
| 4.89991
| 0
| 30.331835
| 5.316789
| 5.733667
| 0
| 0
| 37.701758
| 22.035829
| 6.573816
| -2.373088
| 7.098048
| 3.76387
| 0.866433
| 0
| 0.571429
| 29
| 5
| 8
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 4
| 8
| 12
| 0
| 1
| 1
| 2
| 1.2352
| 108.3867
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
|
3,936
| 12.449935
| 12.449935
| 0.023196
| 0.023196
| 0.904089
| 338.455
| 312.247
| 338.210661
| 132
| 0
| 0.317384
| -0.360871
| 0.360871
| 0.317384
| 1.36
| 2.16
| 2.92
| 16.16581
| 9.809628
| 2.337014
| -2.399694
| 2.392648
| -2.523527
| 5.980756
| 0.192917
| 3.016121
| 1.689117
| 833.333775
| 17.551677
| 15.172554
| 15.172554
| 12.117724
| 9.186816
| 9.186816
| 7.051826
| 7.051826
| 5.627748
| 5.627748
| 4.303985
| 4.303985
| -2.27
| 788,088.392413
| 16.212102
| 6.225344
| 2.628381
| 148.23132
| 15.200677
| 0
| 0
| 0
| 0
| 6.031115
| 4.89991
| 4.794537
| 0
| 0
| 18.208754
| 50.082343
| 42.775879
| 6.041841
| 4.794537
| 22.507144
| 0
| 20.100587
| 0
| 32.351978
| 26.681941
| 41.598868
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 59.580535
| 6.420822
| 0
| 24.974377
| 30.471965
| 0
| 16.476029
| 0
| 51.37
| 0
| 4.794537
| 0
| 12.072955
| 6.041841
| 26.055091
| 27.602932
| 0
| 18.747384
| 52.720314
| 0
| 0
| 0
| 20.047917
| 4.53699
| 5.239782
| 0
| 6.902808
| 5.444308
| 6.336113
| 2.158748
| 0.45
| 25
| 2
| 5
| 1
| 1
| 2
| 1
| 1
| 2
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 4
| 2.8414
| 101.6384
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
|
3,937
| 0
| 0
| 0
| 0
| 0.256166
| 23.948
| 22.94
| 24.018744
| 8
| 0
| 1
| -0.869681
| 1
| 0.869681
| 1
| 1
| 1
| null | null | null | null | null | null | null | null | 0
| 0
| 2
| 0
| 1.447214
| 1.447214
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0.557403
| 0
| 19.964706
| 1.557403
| 0.351438
| 25.146797
| 5.476192
| 0
| 0
| 0
| 0
| 18.860603
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.336795
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.860603
| 0
| 0
| 0
| 5.476192
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 0
| 0
| 0
| 24.336795
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| -3.1728
| 1.9358
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[Li+].[OH-]
|
3,938
| 11.353942
| 11.353942
| 0.026588
| -1.795635
| 0.087736
| 761.776
| 706.336
| 761.35421
| 304
| 0
| 0.186743
| -0.393568
| 0.393568
| 0.186743
| 0.442308
| 0.961538
| 1.596154
| 16.767671
| 9.840129
| 2.549371
| -2.467011
| 2.350875
| -2.671128
| 5.017509
| -0.347801
| 3.414674
| 1.262818
| 1,123.129672
| 38.178551
| 28.146571
| 28.146571
| 24.643906
| 17.201546
| 17.201546
| 13.90914
| 13.90914
| 10.28376
| 10.28376
| 7.16194
| 7.16194
| -0.92
| 178,822,228,253.98413
| 42.22714
| 17.906006
| 8.567099
| 297.478627
| 117.628515
| 79.351563
| 25.160107
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 18.628438
| 44.11226
| 88.960178
| 0
| 0
| 0
| 28.668337
| 153.728609
| 26.365402
| 0
| 0
| 0
| 28.668337
| 0
| 0
| 0
| 218.317642
| 37.894904
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 406.24
| 160.707612
| 51.065274
| 0
| 19.3864
| 0
| 0
| 0
| 0
| 0
| 0
| 66.563241
| 46.378724
| 0
| 0
| 103.641924
| 30.781933
| 0
| -4.00944
| -26.864342
| -2.262133
| 0
| 1
| 52
| 20
| 23
| 1
| 4
| 5
| 0
| 0
| 0
| 23
| 15
| 23
| 12
| 1
| 4
| 5
| 5
| -10.0083
| 167.631
| 0
| 10
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)N
|
3,939
| 2.612315
| 2.612315
| 0.782789
| 0.782789
| 0.793141
| 275.395
| 254.227
| 275.1674
| 106
| 0
| 0.020464
| -0.299327
| 0.299327
| 0.020464
| 0.761905
| 1.285714
| 1.714286
| 15.141756
| 9.779476
| 2.314803
| -2.420724
| 2.386748
| -2.430211
| 5.82414
| 0.162397
| 2.582728
| 1.881104
| 592.553337
| 14.070703
| 12.3336
| 12.3336
| 10.415816
| 7.978776
| 7.978776
| 6.182711
| 6.182711
| 4.920371
| 4.920371
| 3.839818
| 3.839818
| -1.86
| 155,376.943451
| 12.848761
| 5.495683
| 2.425379
| 126.466603
| 0
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 60.663671
| 54.122174
| 6.544756
| 0
| 0
| 5.573105
| 0
| 4.89991
| 5.917906
| 12.841643
| 19.634269
| 77.363678
| 0
| 0
| 0
| 0
| 0
| 0
| 24.534179
| 0
| 5.917906
| 23.968546
| 66.236775
| 0
| 5.573105
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 12.462662
| 42.631164
| 5.573105
| 0
| 65.56358
| 0
| 0
| 0
| 2.612315
| 0
| 5.870741
| 0.782789
| 21.8484
| 2.663691
| 3.722064
| 0
| 0.3
| 21
| 0
| 1
| 0
| 3
| 3
| 2
| 0
| 2
| 1
| 0
| 1
| 2
| 0
| 3
| 3
| 5
| 4.2141
| 88.07
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN2CCC1C(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2
|
3,940
| 2.346849
| 2.346849
| 1.120619
| 1.120619
| 0.71532
| 290.477
| 270.317
| 290.103168
| 100
| 0
| 0.100875
| -0.324965
| 0.324965
| 0.100875
| 1.052632
| 1.684211
| 2.157895
| 32.134734
| 9.956229
| 2.260629
| -2.354724
| 2.362187
| -2.445333
| 7.13384
| -0.888562
| 3.007705
| 2.087038
| 525.6805
| 13.294682
| 11.556239
| 13.189232
| 9.156597
| 6.774326
| 8.533632
| 5.854162
| 7.74955
| 3.74959
| 5.524307
| 2.910835
| 4.641487
| -0.9
| 38,288.087691
| 13.100223
| 5.234339
| 2.83271
| 122.963132
| 4.483031
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.673572
| 12.132734
| 34.886786
| 21.748221
| 20.6401
| 4.483031
| 28.246676
| 0
| 0
| 0
| 12.841643
| 27.184857
| 50.352993
| 0
| 0
| 0
| 0
| 0
| 22.673572
| 31.667888
| 0
| 0
| 22.595938
| 40.598698
| 0
| 5.573105
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.483031
| 41.258555
| 5.573105
| 22.673572
| 49.120938
| 0
| 1.120619
| 3.729815
| 2.859907
| 4.373664
| 3.150046
| 0
| 8.857775
| 2.564878
| 2.482931
| 4.693698
| 0.375
| 19
| 0
| 1
| 0
| 1
| 1
| 0
| 2
| 2
| 2
| 0
| 3
| 2
| 0
| 1
| 1
| 3
| 4.4817
| 85.7364
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
|
C[N+]1(CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1)C
|
3,941
| 13.061464
| 13.061464
| 0.029322
| -0.93596
| 0.173559
| 512.559
| 480.303
| 512.215866
| 198
| 0
| 0.342009
| -0.507042
| 0.507042
| 0.342009
| 1.27027
| 2.054054
| 2.810811
| 16.617488
| 10.003286
| 2.240875
| -2.182638
| 2.249414
| -2.246924
| 5.942638
| -0.147986
| 2.851329
| 2.249714
| 1,103.623383
| 27.208532
| 20.995355
| 20.995355
| 17.705616
| 11.63902
| 11.63902
| 8.162515
| 8.162515
| 5.235512
| 5.235512
| 3.29699
| 3.29699
| -4.18
| 85,410,965.138382
| 29.053049
| 15.046024
| 10.141884
| 215.143837
| 29.841158
| 30.630694
| 0
| 5.90718
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 35.516507
| 49.623259
| 18.696797
| 18.739389
| 38.907981
| 24.060391
| 0
| 5.316789
| 5.155713
| 51.421838
| 7.109798
| 77.555184
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 59.695142
| 30.32121
| 0
| 42.610558
| 71.583994
| 0
| 0
| 0
| 143.75
| 36.157689
| 24.596666
| 0
| 30.575428
| 11.136556
| 0
| 49.894801
| 38.132249
| 0
| 15.31009
| 9.473726
| 10.94406
| 0
| 41.860471
| 26.731766
| 1.090953
| -2.124655
| 4.645184
| 9.264502
| 3.377146
| 1.377238
| 0.333333
| 37
| 3
| 10
| 0
| 1
| 1
| 1
| 0
| 1
| 9
| 3
| 10
| 6
| 0
| 0
| 0
| 2
| 2.8673
| 136.6298
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C=CC(C(=CCC2=C(C(=CC=C2)O)C(=O)OC(CC(=O)O1)CC=CNC(=O)C=CC=NOC)C)O
|
3,942
| 13.077637
| 13.077637
| 0.02406
| -1.017782
| 0.135879
| 528.558
| 496.302
| 528.210781
| 204
| 0
| 0.342009
| -0.507042
| 0.507042
| 0.342009
| 1.263158
| 2.052632
| 2.789474
| 16.617544
| 10.003146
| 2.245691
| -2.187134
| 2.249609
| -2.265527
| 5.942656
| -0.150284
| 2.887839
| 2.279852
| 1,121.545069
| 27.915638
| 21.149675
| 21.149675
| 18.243621
| 11.786146
| 11.786146
| 8.178423
| 8.178423
| 5.324572
| 5.324572
| 3.324073
| 3.324073
| -4.22
| 146,927,897.598834
| 30.006711
| 15.796656
| 10.033376
| 219.938071
| 34.947685
| 30.630694
| 0
| 5.90718
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 35.516507
| 42.699522
| 18.696797
| 25.346271
| 44.014508
| 24.060391
| 0
| 5.316789
| 5.155713
| 44.498101
| 13.71668
| 77.555184
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 71.408552
| 30.32121
| 0
| 35.686821
| 71.583994
| 0
| 0
| 0
| 163.98
| 42.764571
| 29.703194
| 0
| 30.575428
| 11.136556
| 0
| 55.970821
| 25.132491
| 0
| 15.31009
| 9.473726
| 10.814508
| 0
| 41.927113
| 36.291567
| 0.942086
| -2.369197
| 4.569835
| 7.963393
| 1.160739
| 1.366623
| 0.333333
| 38
| 4
| 11
| 0
| 1
| 1
| 1
| 0
| 1
| 10
| 4
| 11
| 7
| 0
| 0
| 0
| 2
| 1.8397
| 138.0416
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CCC2=C(C(=CC=C2)O)C(=O)OC(CC(=O)OC(C=CC1O)CO)CC=CNC(=O)C=CC=NOC
|
3,943
| 12.532754
| 12.532754
| 0.209915
| -0.447014
| 0.801796
| 337.463
| 310.247
| 337.204179
| 132
| 0
| 0.163933
| -0.388359
| 0.388359
| 0.163933
| 1.04
| 1.64
| 2.32
| 16.266327
| 9.880646
| 2.302809
| -2.400303
| 2.300308
| -2.450224
| 5.958959
| 0.05491
| 2.660035
| 1.60657
| 670.94128
| 17.648054
| 14.843763
| 14.843763
| 12.147867
| 9.180772
| 9.180772
| 7.059529
| 7.059529
| 5.423096
| 5.423096
| 3.849572
| 3.849572
| -1.97
| 606,913.627497
| 17.840262
| 8.413354
| 4.559099
| 149.847677
| 5.106527
| 0
| 5.783245
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 67.084492
| 31.873588
| 24.067955
| 6.103966
| 9.901065
| 5.783245
| 0
| 4.89991
| 0
| 50.291756
| 7.047672
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 34.921036
| 0
| 0
| 54.129515
| 60.663671
| 0
| 0
| 0
| 40.54
| 6.103966
| 9.901065
| 0
| 11.825086
| 12.462662
| 36.810189
| 0
| 0
| 60.663671
| 11.947582
| 0
| 0
| 0
| 14.848727
| 10.543094
| 1.764564
| 0.209915
| 19.963506
| 4.068528
| 0
| 2.101667
| 0.409091
| 25
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 3
| 6
| 0
| 1
| 1
| 3
| 4.236
| 100.5983
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
|
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
|
3,944
| 11.142665
| 11.142665
| 0.008881
| -1.127803
| 0.802575
| 291.69
| 281.61
| 291.029835
| 102
| 0
| 0.337312
| -0.477583
| 0.477583
| 0.337312
| 0.9
| 1.5
| 2.15
| 35.495691
| 10.112512
| 2.138336
| -2.117693
| 2.264179
| -2.059489
| 6.306759
| 0.068764
| 2.384082
| 2.471963
| 684.624163
| 14.698306
| 10.13034
| 10.886269
| 9.486071
| 5.609828
| 5.987793
| 3.970795
| 4.40723
| 2.638834
| 2.873932
| 1.730083
| 1.902186
| -2.53
| 28,685.276552
| 13.891409
| 5.625568
| 2.891452
| 118.983022
| 15.529843
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 23.733674
| 30.331835
| 5.022633
| 22.501676
| 19.802129
| 34.914323
| 0
| 0
| 0
| 0
| 5.316789
| 58.614106
| 0
| 0
| 5.316789
| 11.374773
| 0
| 11.60094
| 22.151665
| 0
| 0
| 20.715977
| 42.464569
| 5.022633
| 0
| 0
| 86.63
| 11.938611
| 9.589074
| 0
| 16.814289
| 10.71002
| 0
| 24.265468
| 18.199101
| 0
| 5.316789
| 21.813995
| 0
| 5.840815
| 22.257988
| 21.358654
| 0.585067
| -2.23243
| 10.467684
| 0
| 0
| 0
| 0
| 20
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 2
| 3.48
| 75.0953
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)Cl)C(=O)O
|
3,945
| 12.508786
| 12.508786
| 0.124658
| 0.124658
| 0.454064
| 418.968
| 391.752
| 418.181191
| 154
| 0
| 0.176305
| -0.340991
| 0.340991
| 0.176305
| 0.9
| 1.466667
| 2.066667
| 35.495692
| 10.049506
| 2.196291
| -2.276057
| 2.353512
| -2.294675
| 6.302202
| 0.094582
| 2.914755
| 1.40817
| 968.051999
| 20.924074
| 17.351484
| 18.107413
| 14.614194
| 10.522945
| 10.900909
| 7.930468
| 8.366904
| 5.729776
| 5.981752
| 4.161136
| 4.287124
| -2.62
| 8,653,416.733674
| 20.644648
| 9.46098
| 4.745794
| 183.443753
| 4.89991
| 0
| 5.783245
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 47.999142
| 73.835242
| 35.05037
| 6.544756
| 4.794537
| 28.758957
| 0
| 4.89991
| 0
| 19.262465
| 31.581851
| 94.509393
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.60094
| 37.365096
| 12.841643
| 0
| 27.905713
| 72.796405
| 5.022633
| 0
| 0
| 23.55
| 0
| 4.794537
| 0
| 5.783245
| 17.130841
| 32.351978
| 22.501676
| 24.265468
| 7.047672
| 58.330756
| 11.60094
| 0
| 5.921541
| 17.063444
| 0.650849
| 6.130789
| 0.124658
| 24.561059
| 3.116501
| 2.196897
| 2.012041
| 0.269231
| 30
| 0
| 3
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 0
| 4
| 7
| 0
| 0
| 0
| 4
| 5.7815
| 125.1945
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl
|
3,946
| 15.192672
| 15.192672
| 0.069365
| -1.421368
| 0.882035
| 351.353
| 332.201
| 351.139448
| 134
| 0
| 0.340723
| -0.477497
| 0.477497
| 0.340723
| 1.44
| 2.16
| 2.76
| 19.145603
| 10.075879
| 2.264234
| -2.338843
| 2.302961
| -2.494632
| 5.934423
| 0.069451
| 2.552334
| 2.308728
| 910.371819
| 18.3006
| 13.974544
| 13.974544
| 11.845443
| 8.114875
| 8.114875
| 6.1814
| 6.1814
| 4.485705
| 4.485705
| 3.303674
| 3.303674
| -2.48
| 366,305.800966
| 17.346505
| 6.436819
| 2.862659
| 142.214437
| 19.890325
| 17.068059
| 5.817221
| 5.42879
| 0
| 5.969305
| 4.794537
| 13.575367
| 0
| 0
| 0
| 19.913841
| 38.41771
| 10.902925
| 18.681895
| 22.559616
| 0
| 9.883888
| 0
| 26.434072
| 24.534179
| 39.684431
| 0
| 0
| 15.645489
| 14.468216
| 0
| 0
| 41.319042
| 6.544756
| 11.634442
| 24.205463
| 17.057748
| 0
| 10.902925
| 0
| 74.57
| 28.595989
| 13.979489
| 4.390415
| 29.176908
| 19.634269
| 12.263211
| 4.5671
| 11.823647
| 6.923737
| 5.316789
| 5.106527
| 31.172879
| 0
| 25.180817
| 12.097158
| -1.631913
| -3.114534
| 1.020816
| 1.109275
| 5.332169
| 0
| 0.411765
| 25
| 2
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 2
| 8
| 3
| 0
| 1
| 1
| 3
| 1.7959
| 90.435
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O
|
3,947
| 13.572641
| 13.572641
| 0.070401
| -0.268248
| 0.469992
| 468.544
| 438.304
| 468.222449
| 180
| 0
| 0.2031
| -0.492715
| 0.492715
| 0.2031
| 0.676471
| 1.205882
| 1.676471
| 19.143524
| 9.958998
| 2.273439
| -2.396251
| 2.401003
| -2.470063
| 5.55342
| 0.103849
| 2.866843
| 1.51009
| 1,036.779379
| 24.078775
| 19.761488
| 19.761488
| 16.532738
| 11.288741
| 11.288741
| 8.311199
| 8.311199
| 6.323194
| 6.323194
| 4.612492
| 4.612492
| -3.16
| 53,983,608.188604
| 23.980117
| 10.844436
| 5.156489
| 199.015613
| 14.210589
| 11.634442
| 11.499024
| 5.749512
| 0
| 0
| 9.799819
| 8.78083
| 0
| 0
| 30.331835
| 41.458738
| 38.287234
| 27.371233
| 22.991419
| 0
| 0
| 9.799819
| 0
| 12.586597
| 47.508418
| 88.988467
| 0
| 17.248535
| 14.210589
| 8.78083
| 17.248535
| 0
| 57.308238
| 6.544756
| 11.634442
| 22.732195
| 60.663671
| 0
| 0
| 0
| 34.17
| 0
| 8.78083
| 0
| 17.676283
| 17.248535
| 49.414137
| 24.265468
| 21.329393
| 36.398202
| 9.799819
| 14.210589
| 43.699602
| 0
| 4.731613
| 0
| 3.007644
| 1.36902
| 16.980327
| 0
| 4.033687
| 4.844774
| 0.333333
| 34
| 0
| 5
| 0
| 1
| 1
| 3
| 0
| 3
| 5
| 0
| 7
| 8
| 0
| 1
| 1
| 4
| 4.8978
| 127.591
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
|
3,948
| 11.494853
| 11.494853
| 0.156358
| -0.432824
| 0.459961
| 233.699
| 217.571
| 233.093104
| 86
| 0
| 0.340165
| -0.333685
| 0.340165
| 0.333685
| 1.4
| 2.066667
| 2.6
| 35.495663
| 9.956212
| 2.193032
| -2.238536
| 2.170329
| -2.433083
| 6.176421
| 0.193965
| 2.267548
| 2.341814
| 219.402996
| 11.096012
| 8.615986
| 9.371915
| 7.274387
| 5.248966
| 5.783488
| 3.678198
| 4.056162
| 2.562081
| 2.731112
| 1.755561
| 1.915669
| -0.84
| 2,621.284926
| 12.230621
| 6.608281
| 4.032768
| 94.092309
| 5.316789
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 5.008913
| 16.508005
| 19.262465
| 12.841643
| 11.921844
| 11.830641
| 4.794537
| 17.632054
| 0
| 10.325701
| 5.285885
| 38.145949
| 12.42476
| 4.907065
| 0
| 0
| 5.316789
| 4.794537
| 0
| 11.60094
| 29.506628
| 0
| 4.907065
| 32.104108
| 5.285885
| 0
| 0
| 0
| 61.77
| 6.031115
| 9.701602
| 0
| 18.466601
| 0
| 30.692199
| 6.420822
| 0
| 0
| 10.602673
| 11.60094
| 0
| 5.441308
| 21.829412
| 6.254233
| 0
| 0.21213
| -0.246875
| 5.464545
| 0.156358
| 0
| 0.888889
| 15
| 1
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 1
| 6
| 4
| 1
| 0
| 1
| 1
| 2.2509
| 58.6257
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1CCC(CC1)NC(=O)N(CCCl)N=O
|
3,949
| 13.047183
| 13.047183
| 0.041291
| -0.556958
| 0.566586
| 408.494
| 380.27
| 408.193674
| 158
| 0
| 0.173932
| -0.507967
| 0.507967
| 0.173932
| 0.933333
| 1.5
| 2.066667
| 16.493827
| 9.886955
| 2.349399
| -2.291696
| 2.482705
| -2.219718
| 6.036195
| 0.08418
| 2.668496
| 2.153426
| 1,020.739891
| 21.999271
| 17.82091
| 17.82091
| 14.184448
| 10.037569
| 10.037569
| 8.154967
| 8.154967
| 5.198976
| 5.198976
| 3.524217
| 3.524217
| -3.21
| 3,587,803.388553
| 21.497703
| 8.656051
| 4.350325
| 176.505476
| 20.056445
| 34.665465
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 35.430983
| 58.232778
| 11.126903
| 6.420822
| 24.850982
| 5.783245
| 0
| 0
| 0
| 53.06138
| 0
| 69.817524
| 0
| 22.998047
| 4.736863
| 0
| 22.998047
| 0
| 21.102827
| 12.841643
| 0
| 67.26808
| 47.563718
| 0
| 0
| 0
| 86.99
| 6.103966
| 20.114119
| 0
| 40.765565
| 23.968546
| 16.709661
| 0
| 24.265468
| 39.846989
| 0
| 4.736863
| 6.166823
| 0
| 13.047183
| 31.381975
| 3.834685
| -0.123381
| 6.494409
| 4.07456
| 7.790412
| 0
| 0.32
| 30
| 3
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 3
| 5
| 5
| 0
| 0
| 0
| 3
| 5.5273
| 116.4649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
|
3,950
| 3.841113
| 3.841113
| 1.060039
| 1.060039
| 0.460575
| 363.298
| 344.146
| 362.067013
| 114
| 0
| 0.033167
| -0.062225
| 0.062225
| 0.033167
| 0.652174
| 1.130435
| 1.652174
| 79.918732
| 9.944471
| 2.112607
| -2.131153
| 2.35535
| -1.918529
| 9.147246
| 1.138753
| 2.639011
| 2.179022
| 784.396
| 16.070703
| 13.167975
| 14.753972
| 11.292025
| 7.892377
| 8.685375
| 5.47151
| 6.264508
| 3.96005
| 4.814387
| 2.660865
| 3.383036
| -2.12
| 271,585.873532
| 15.763448
| 7.431317
| 3.623582
| 146.183305
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 91.852876
| 44.604571
| 10.055477
| 0
| 0
| 25.985421
| 0
| 0
| 0
| 13.344559
| 0
| 107.182945
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 0
| 6.420822
| 0
| 29.177543
| 84.929139
| 0
| 10.055477
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.903194
| 27.82691
| 0
| 6.066367
| 101.716453
| 0
| 1.119026
| 3.841113
| 0
| 0
| 6.207383
| 0
| 29.839067
| 1.060039
| 2.183372
| 0
| 0.090909
| 23
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 3
| 6.5605
| 103.547
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 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
|
CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3
|
3,951
| 11.265063
| 11.265063
| 0.046908
| -1.042511
| 0.790344
| 321.163
| 311.083
| 320.011933
| 106
| 0
| 0.356557
| -0.476444
| 0.476444
| 0.356557
| 1.142857
| 1.904762
| 2.619048
| 35.498262
| 10.169833
| 2.155174
| -2.048749
| 2.242705
| -2.040971
| 6.415125
| 0.069128
| 2.823137
| 2.078445
| 842.805942
| 14.982763
| 10.754377
| 12.266235
| 10.058551
| 6.188074
| 6.944003
| 4.577019
| 5.391419
| 3.176891
| 3.91592
| 2.216837
| 2.537525
| -2.04
| 80,386.004241
| 13.920936
| 5.389595
| 2.598371
| 130.069568
| 5.106527
| 0
| 5.693928
| 0
| 0
| 5.969305
| 4.681803
| 4.794537
| 5.098682
| 0
| 47.467348
| 23.762553
| 5.386224
| 22.106724
| 9.901065
| 40.07411
| 0
| 9.780485
| 0
| 6.544756
| 0
| 63.767216
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 20.856317
| 6.544756
| 0
| 16.051917
| 42.464569
| 10.045267
| 10.902925
| 0
| 55.12
| 5.969305
| 9.901065
| 0
| 5.693928
| 21.976247
| 11.080152
| 0
| 28.947271
| 18.199101
| 5.098682
| 23.20188
| 1.651144
| 11.890503
| 11.265063
| 14.966855
| 1.709467
| -1.042511
| 12.527054
| 0
| 0.421312
| 0
| 0.066667
| 21
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 6
| 3
| 0
| 0
| 0
| 3
| 4.0896
| 82.2563
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=NN2CC3=CC(=C(C=C3)Cl)Cl)C(=O)O
|
3,952
| 13.820052
| 13.820052
| 0.096277
| -0.815979
| 0.54505
| 478.056
| 443.784
| 477.230332
| 178
| 0
| 0.236914
| -0.384697
| 0.384697
| 0.236914
| 0.911765
| 1.411765
| 1.882353
| 35.495692
| 9.703052
| 2.443987
| -2.393699
| 2.371456
| -3.133208
| 6.300949
| -0.907943
| 2.867654
| 1.573202
| 1,036.633055
| 24.183588
| 20.006184
| 20.762113
| 16.348826
| 11.998802
| 12.376766
| 9.625438
| 10.061874
| 7.323839
| 7.575815
| 5.316499
| 5.442487
| -2.66
| 48,514,276.687311
| 24.464118
| 10.306456
| 4.901084
| 207.332813
| 14.906347
| 11.016041
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 84.397345
| 28.823089
| 38.380442
| 19.634269
| 14.800974
| 17.50812
| 0
| 4.89991
| 0
| 30.278506
| 33.729613
| 106.642127
| 0
| 0
| 4.89991
| 0
| 0
| 11.60094
| 49.64323
| 15.810578
| 0
| 35.952819
| 84.929139
| 5.022633
| 0
| 0
| 44.98
| 11.016041
| 9.901065
| 0
| 5.90718
| 24.285098
| 36.324624
| 4.89991
| 4.89991
| 74.759015
| 24.265468
| 11.60094
| 0
| 6.03516
| 16.951159
| 11.95894
| 1.413439
| 0.096277
| 27.843519
| 2.080635
| 2.559472
| 3.672512
| 0.344828
| 34
| 2
| 4
| 0
| 1
| 1
| 3
| 0
| 3
| 2
| 2
| 5
| 7
| 0
| 1
| 1
| 4
| 3.6709
| 137.1215
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C(=O)C(CC[NH+]1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
|
3,953
| 13.810793
| 13.810793
| 0.082943
| -0.836812
| 0.516316
| 477.048
| 443.784
| 476.223056
| 178
| 0
| 0.23673
| -0.385069
| 0.385069
| 0.23673
| 0.911765
| 1.411765
| 1.882353
| 35.495692
| 9.703052
| 2.433278
| -2.411243
| 2.388926
| -2.484588
| 6.300952
| -0.133471
| 2.867654
| 1.573202
| 1,036.633055
| 24.183588
| 19.953398
| 20.709327
| 16.348826
| 11.886825
| 12.26479
| 9.467079
| 9.903515
| 7.172272
| 7.424248
| 5.157463
| 5.283451
| -2.66
| 48,514,276.687311
| 24.464118
| 10.306456
| 4.901084
| 207.332813
| 14.906347
| 5.41499
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 84.397345
| 54.63031
| 32.20749
| 5.601051
| 9.901065
| 17.50812
| 0
| 9.799819
| 0
| 30.278506
| 33.729613
| 106.642127
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 54.54314
| 15.810578
| 0
| 35.952819
| 84.929139
| 5.022633
| 0
| 0
| 43.78
| 11.016041
| 9.901065
| 0
| 5.90718
| 24.285098
| 36.324624
| 0
| 4.89991
| 74.759015
| 29.165378
| 11.60094
| 0
| 6.031044
| 17.883654
| 11.940398
| 1.331772
| 0.082943
| 27.736731
| 1.969524
| 2.309472
| 3.658906
| 0.344828
| 34
| 1
| 4
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 1
| 5
| 7
| 0
| 1
| 1
| 4
| 5.088
| 137.9978
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
|
3,954
| 12.285214
| 12.285214
| 0.1508
| -1.246469
| 0.692866
| 349.774
| 333.646
| 349.082934
| 126
| 0
| 0.353338
| -0.47653
| 0.47653
| 0.353338
| 1.333333
| 2
| 2.625
| 35.495705
| 9.858725
| 2.53052
| -2.492615
| 2.376438
| -2.715461
| 6.316824
| -0.155541
| 2.585086
| 1.714485
| 734.097888
| 17.430357
| 12.607503
| 13.363431
| 11.413591
| 7.474226
| 7.852191
| 5.747534
| 6.203778
| 4.318846
| 4.686835
| 3.072079
| 3.353075
| -2.38
| 232,419.899411
| 16.476813
| 6.25603
| 2.654692
| 142.611212
| 16.156983
| 17.780721
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 0
| 41.932775
| 18.405095
| 5.032286
| 6.041841
| 19.490139
| 29.384605
| 0
| 10.216698
| 5.733667
| 30.967166
| 0
| 46.624612
| 0
| 0
| 11.050456
| 0
| 0
| 11.60094
| 39.873784
| 14.383612
| 0
| 24.446936
| 41.061161
| 0
| 0
| 0
| 112.73
| 35.909187
| 19.490139
| 0
| 10.729326
| 18.405095
| 4.89991
| 0
| 24.265468
| 6.066367
| 5.316789
| 17.334607
| 0
| 5.918524
| 36.975202
| 11.984973
| 6.352414
| -2.204259
| 6.735427
| 0.848829
| 0
| 0
| 0.3125
| 24
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 3
| 8
| 4
| 0
| 1
| 1
| 3
| 0.7108
| 85.6839
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
|
3,955
| 12.030946
| 12.030946
| 0.2147
| -0.2147
| 0.704886
| 382.891
| 359.707
| 382.144806
| 140
| 0
| 0.409262
| -0.449709
| 0.449709
| 0.409262
| 1.148148
| 1.925926
| 2.703704
| 35.495692
| 9.884715
| 2.263525
| -2.292259
| 2.379501
| -2.365939
| 6.302782
| 0.104245
| 2.847643
| 1.755325
| 896.935833
| 18.802754
| 15.502737
| 16.258666
| 13.169035
| 9.53847
| 9.916434
| 6.977123
| 7.413559
| 5.374941
| 5.610038
| 4.057229
| 4.25193
| -2.33
| 2,060,941.741968
| 18.052915
| 7.729954
| 3.586523
| 164.35941
| 9.636773
| 0
| 0
| 0
| 0
| 6.09324
| 4.983979
| 4.794537
| 0
| 0
| 29.306779
| 67.496479
| 29.882094
| 12.30081
| 9.5314
| 23.267284
| 0
| 9.883888
| 0
| 32.607024
| 19.696395
| 69.508699
| 0
| 0
| 0
| 4.794537
| 0
| 11.60094
| 35.673523
| 17.578506
| 0
| 42.149663
| 42.101783
| 5.022633
| 5.573105
| 0
| 42.43
| 0
| 4.794537
| 0
| 6.09324
| 19.696395
| 36.399848
| 27.836564
| 4.89991
| 25.253315
| 18.199101
| 21.321781
| 5.151674
| 6.268654
| 18.573609
| 0.772357
| 7.462783
| 0
| 10.346004
| 5.252632
| 3.616733
| 0
| 0.363636
| 27
| 0
| 4
| 1
| 1
| 2
| 1
| 1
| 2
| 3
| 0
| 5
| 1
| 0
| 1
| 1
| 4
| 4.8878
| 106.948
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
|
3,956
| 11.789373
| 11.789373
| 0.420324
| -1.497733
| 0.847698
| 321.163
| 311.083
| 320.011933
| 106
| 0
| 0.275714
| -0.364132
| 0.364132
| 0.275714
| 1.095238
| 1.857143
| 2.619048
| 35.496784
| 10.003898
| 2.24579
| -2.109268
| 2.288471
| -2.242729
| 6.364771
| -0.123032
| 2.577833
| 2.268925
| 759.088879
| 14.982763
| 10.677407
| 12.189264
| 10.058551
| 6.176152
| 6.932081
| 4.510378
| 5.354014
| 3.109475
| 3.67416
| 2.137008
| 2.534348
| -1.88
| 69,580.86285
| 14.073964
| 5.483862
| 2.654065
| 130.584965
| 10.423316
| 0
| 0
| 6.227901
| 5.90718
| 0
| 4.794537
| 4.992405
| 0
| 0
| 41.400981
| 24.265468
| 21.17217
| 11.399071
| 9.901065
| 40.508131
| 0
| 0
| 4.992405
| 6.227901
| 5.316789
| 63.636739
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.20188
| 22.953293
| 4.794537
| 0
| 11.126903
| 47.456974
| 10.045267
| 0
| 0
| 61.69
| 12.135081
| 9.901065
| 0
| 0
| 32.571241
| 0
| 0
| 42.464569
| 0
| 10.309193
| 23.20188
| 0
| 12.232551
| 15.876981
| 13.43436
| 2.182688
| -0.596643
| 12.090018
| -1.497733
| 0
| 0
| 0.066667
| 21
| 2
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 6
| 1
| 0
| 0
| 0
| 3
| 3.1013
| 83.1795
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
|
3,957
| 13.182881
| 13.182881
| 0.035432
| -1.263794
| 0.429356
| 458.406
| 427.158
| 457.166636
| 168
| 0
| 0.251482
| -0.55017
| 0.55017
| 0.251482
| 1
| 1.6
| 2.1
| 35.498263
| 10.074159
| 2.257948
| -2.281911
| 2.22372
| -2.493181
| 6.417422
| -0.305382
| 2.709542
| 2.961848
| 702.37799
| 22.518297
| 17.716605
| 19.228462
| 14.294131
| 10.541923
| 11.297852
| 7.305119
| 8.119519
| 4.79719
| 5.53622
| 3.056421
| 3.354513
| -1.79
| 2,512,113.90608
| 26.245448
| 14.256258
| 9.349363
| 188.465505
| 20.117763
| 6.041841
| 0
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 0
| 62.732641
| 43.882388
| 24.62227
| 10.045267
| 19.490139
| 40.985545
| 0
| 10.216698
| 0
| 71.255888
| 13.089513
| 33.807819
| 0
| 0
| 10.423316
| 0
| 0
| 23.20188
| 41.814928
| 9.589074
| 0
| 75.572036
| 18.199101
| 10.045267
| 0
| 0
| 89.54
| 17.918326
| 19.490139
| 0
| 29.334908
| 18.112146
| 38.52493
| 18.199101
| 4.89991
| 0
| 19.164263
| 23.20188
| 0
| 11.870794
| 38.55887
| 14.18879
| 0.249228
| -2.037685
| 3.468294
| 5.415536
| 5.341728
| 0
| 0.590909
| 30
| 1
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 1
| 8
| 14
| 0
| 0
| 0
| 1
| 3.8309
| 117.5872
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 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
| 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
| 2
| 0
|
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl
|
3,958
| 13.203289
| 13.203289
| 0.027068
| -1.013794
| 0.376217
| 459.414
| 427.158
| 458.173913
| 168
| 0
| 0.302936
| -0.481229
| 0.481229
| 0.302936
| 1
| 1.6
| 2.1
| 35.498263
| 10.074159
| 2.265166
| -2.278534
| 2.223854
| -2.490126
| 6.417423
| -0.137613
| 2.709542
| 2.961848
| 702.37799
| 22.518297
| 17.75557
| 19.267428
| 14.294131
| 10.561405
| 11.317334
| 7.326849
| 8.141249
| 4.806932
| 5.545961
| 3.062045
| 3.360137
| -1.79
| 2,512,113.90608
| 26.245448
| 14.256258
| 9.349363
| 188.465505
| 15.323226
| 6.041841
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.383612
| 0
| 0
| 0
| 62.732641
| 37.461566
| 25.073786
| 10.045267
| 19.490139
| 40.985545
| 0
| 10.216698
| 0
| 71.255888
| 13.089513
| 33.807819
| 0
| 0
| 5.316789
| 0
| 0
| 23.20188
| 46.921456
| 9.589074
| 0
| 75.572036
| 18.199101
| 10.045267
| 0
| 0
| 86.71
| 17.918326
| 14.383612
| 0
| 29.334908
| 18.112146
| 38.52493
| 18.199101
| 4.89991
| 0
| 19.164263
| 28.308407
| 0
| 11.886003
| 38.726423
| 12.337556
| 0.264853
| -1.739499
| 3.542985
| 5.650368
| 5.386867
| 0
| 0.590909
| 30
| 2
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 8
| 14
| 0
| 0
| 0
| 1
| 5.1656
| 120.216
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
|
3,959
| 9.765056
| 9.765056
| 0.130836
| -0.130836
| 0.44208
| 422.92
| 399.736
| 422.162187
| 154
| 0
| 0.204786
| -0.390021
| 0.390021
| 0.204786
| 1.066667
| 1.833333
| 2.5
| 35.495697
| 9.980554
| 2.155311
| -2.122509
| 2.29815
| -2.088697
| 6.296539
| 0.270812
| 3.408942
| 1.621168
| 1,105.375518
| 20.924074
| 16.715582
| 17.471511
| 14.70704
| 9.976777
| 10.354741
| 7.091265
| 7.449278
| 5.125382
| 5.428043
| 3.546389
| 3.805727
| -3.03
| 12,079,668.42603
| 20.251228
| 9.192446
| 4.12565
| 179.302083
| 9.673627
| 5.824404
| 5.15311
| 5.824404
| 0
| 0
| 0
| 4.983979
| 5.213385
| 10.197364
| 73.476435
| 28.324561
| 18.52903
| 12.30081
| 5.106527
| 11.60094
| 0
| 30.175212
| 0
| 39.33784
| 0
| 70.76583
| 0
| 22.514759
| 0
| 0
| 0
| 11.60094
| 35.281739
| 19.57246
| 0
| 36.847164
| 48.530937
| 5.15311
| 22.514759
| 0
| 92.51
| 0
| 5.106527
| 0
| 6.606882
| 23.216199
| 47.340675
| 0
| 0
| 28.832568
| 56.797318
| 11.60094
| 2.028035
| 6.255478
| 4.465948
| 24.535902
| 4.795023
| 1.479922
| 16.308396
| 2.948229
| 2.627511
| 0
| 0.272727
| 30
| 2
| 7
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 2
| 8
| 8
| 0
| 0
| 0
| 4
| 4.2668
| 115.9235
| 0
| 1
| 1
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
|
3,960
| 12.544106
| 12.544106
| 0.085364
| -0.597086
| 0.671999
| 404.547
| 368.259
| 404.256274
| 162
| 0
| 0.308431
| -0.462188
| 0.462188
| 0.308431
| 1.310345
| 2.068966
| 2.758621
| 16.549875
| 9.649736
| 2.417587
| -2.432582
| 2.449172
| -2.417738
| 5.719353
| -0.162034
| 2.654385
| 1.74017
| 666.18217
| 21.129028
| 18.1737
| 18.1737
| 13.778096
| 11.259498
| 11.259498
| 9.355027
| 9.355027
| 6.934973
| 6.934973
| 5.069896
| 5.069896
| -1.62
| 2,389,463.979055
| 22.073919
| 9.46098
| 5.302294
| 174.080589
| 14.580253
| 12.207933
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 45.923009
| 49.010109
| 12.338728
| 18.442694
| 24.169328
| 11.938611
| 0
| 0
| 29.58953
| 84.531778
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 35.357037
| 19.0628
| 29.58953
| 66.219879
| 23.801165
| 0
| 0
| 0
| 72.83
| 6.103966
| 14.695602
| 0
| 42.403177
| 24.17454
| 25.683286
| 5.573105
| 0
| 13.847474
| 32.075535
| 9.473726
| 11.505993
| 0
| 24.213163
| 9.89344
| 1.272662
| 0.754818
| 0
| 9.701063
| 8.325527
| 0
| 0.75
| 29
| 1
| 5
| 2
| 1
| 3
| 0
| 0
| 0
| 5
| 1
| 5
| 6
| 0
| 1
| 1
| 3
| 4.1955
| 110.8378
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
|
3,961
| 11.932332
| 11.932332
| 0.124096
| -0.948056
| 0.795404
| 351.233
| 335.105
| 350.058883
| 120
| 0
| 0.24419
| -0.369402
| 0.369402
| 0.24419
| 1.130435
| 1.73913
| 2.26087
| 35.496836
| 10.021471
| 2.242277
| -2.209861
| 2.330238
| -2.28533
| 6.361151
| -0.118388
| 2.450346
| 2.521357
| 754.933839
| 17.1459
| 12.691228
| 14.203086
| 10.807438
| 6.922964
| 7.678893
| 5.220277
| 6.034678
| 3.427107
| 4.086284
| 2.31206
| 2.927723
| -2.04
| 100,503.376149
| 17.316004
| 7.024633
| 3.837543
| 144.132537
| 11.050456
| 6.041841
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 35.334614
| 43.676394
| 26.859556
| 0
| 9.589074
| 40.579691
| 0
| 0
| 5.733667
| 19.889315
| 5.316789
| 63.133824
| 0
| 0
| 11.050456
| 5.687386
| 0
| 23.20188
| 11.690425
| 4.794537
| 6.923737
| 34.45047
| 36.398202
| 10.045267
| 0
| 0
| 72.19
| 11.949021
| 9.589074
| 0
| 5.783245
| 26.859556
| 5.563451
| 6.923737
| 30.331835
| 12.990104
| 5.316789
| 28.935547
| 0
| 12.338011
| 23.723259
| 3.652598
| 7.813665
| -0.766681
| 9.286332
| 0
| 3.341705
| 0
| 0.176471
| 23
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 6
| 5
| 0
| 0
| 0
| 2
| 4.14292
| 93.2036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Cl)Cl)C(=O)N
|
3,962
| 6.231336
| 6.231336
| 0.694568
| 0.694568
| 0.736993
| 327.815
| 309.671
| 327.11384
| 118
| 0
| 0.152645
| -0.454323
| 0.454323
| 0.152645
| 1
| 1.782609
| 2.608696
| 35.495692
| 10.124401
| 2.246637
| -2.342495
| 2.383749
| -2.469384
| 6.307349
| 0.215492
| 2.720448
| 1.838165
| 766.612057
| 15.81119
| 12.997733
| 13.753662
| 11.20351
| 7.79556
| 8.173524
| 5.936002
| 6.372438
| 4.296849
| 4.531946
| 2.953872
| 3.125975
| -2.04
| 296,082.670339
| 14.545837
| 5.87076
| 2.799077
| 140.498289
| 14.536682
| 17.272518
| 5.749512
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 23.733674
| 37.379507
| 31.201659
| 5.563451
| 4.736863
| 23.123946
| 0
| 9.799819
| 4.992405
| 0
| 33.226698
| 53.050654
| 0
| 11.499024
| 4.736863
| 5.687386
| 11.499024
| 11.60094
| 48.862137
| 0
| 0
| 5.563451
| 47.456974
| 5.022633
| 0
| 0
| 28.07
| 0
| 0
| 0
| 0
| 5.022633
| 54.764507
| 0
| 0
| 42.464569
| 16.847491
| 21.330208
| 6.089299
| 6.231336
| 9.561211
| 0.694568
| 1.81204
| 2.52572
| 13.602471
| 0
| 3.946184
| 2.148282
| 0.277778
| 23
| 0
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 0
| 5
| 0
| 0
| 1
| 1
| 4
| 3.7714
| 93.235
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
|
3,963
| 11.565407
| 11.565407
| 0.17384
| -0.81137
| 0.888344
| 246.306
| 228.162
| 246.125594
| 96
| 0
| 0.310185
| -0.480789
| 0.480789
| 0.310185
| 1.388889
| 2.055556
| 2.555556
| 16.366431
| 9.941464
| 2.239266
| -2.100652
| 2.253956
| -2.100379
| 5.826829
| -0.137904
| 2.749366
| 2.033191
| 447.311448
| 13.120956
| 10.556239
| 10.556239
| 8.575387
| 6.420201
| 6.420201
| 5.061096
| 5.061096
| 3.763351
| 3.763351
| 2.473192
| 2.473192
| -1.64
| 15,088.520034
| 12.807557
| 5.337594
| 2.780762
| 106.827329
| 5.106527
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 24.265468
| 37.313105
| 12.338728
| 5.917906
| 14.695602
| 11.75255
| 0
| 0
| 5.917906
| 38.52493
| 0
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 16.009896
| 5.917906
| 43.231011
| 24.265468
| 0
| 0
| 0
| 54.37
| 11.887211
| 9.589074
| 0
| 5.917906
| 5.783245
| 36.810189
| 0
| 6.923737
| 24.265468
| 0
| 5.106527
| 0
| 0
| 22.427074
| 8.924606
| 1.931099
| -0.743879
| 7.59905
| 3.516974
| 1.678409
| 0
| 0.466667
| 18
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 4
| 1
| 0
| 1
| 2
| 2.7864
| 68.5448
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O
|
3,964
| 2.869324
| 2.869324
| 0.960997
| 0.960997
| 0.63463
| 234.387
| 208.179
| 234.209599
| 96
| 0
| 0.013593
| -0.299729
| 0.299729
| 0.013593
| 0.647059
| 1.176471
| 1.705882
| 15.250032
| 9.707875
| 2.456772
| -2.566697
| 2.420157
| -2.627737
| 5.001155
| -0.071762
| 2.390602
| 1.561158
| 262.646407
| 11.242276
| 10.982003
| 10.982003
| 8.415816
| 7.897465
| 7.897465
| 6.871993
| 6.871993
| 5.960307
| 5.960307
| 5.252475
| 5.252475
| -0.08
| 18,323.96468
| 10.807066
| 4.23725
| 1.755412
| 105.344783
| 0
| 0
| 0
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 12.841643
| 57.029433
| 25.173194
| 0
| 0
| 0
| 0
| 9.799819
| 11.835812
| 57.029433
| 26.179026
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.062527
| 0
| 11.835812
| 44.945751
| 0
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 0
| 23.919494
| 64.703955
| 6.420822
| 0
| 9.799819
| 0
| 0
| 0
| 5.738649
| 0
| 0
| 2.034074
| 1.921994
| 10.458617
| 5.68
| 0
| 1
| 17
| 0
| 2
| 0
| 4
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 4
| 4
| 4
| 2.3451
| 70.021
| 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
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN2CC3CC(C2C1)CN4C3CCCC4
|
3,965
| 11.387453
| 11.387453
| 0.016264
| -0.464025
| 0.510405
| 286.239
| 276.159
| 286.047738
| 106
| 0
| 0.185586
| -0.506896
| 0.506896
| 0.185586
| 0.714286
| 1.428571
| 2.142857
| 16.347799
| 10.056691
| 2.185007
| -2.112703
| 2.412425
| -1.987736
| 5.765221
| 0.403425
| 2.400454
| 2.274194
| 864.663967
| 15.1459
| 10.569453
| 10.569453
| 9.952397
| 5.976884
| 5.976884
| 4.51492
| 4.51492
| 3.05867
| 3.05867
| 2.077354
| 2.077354
| -3.15
| 56,060.202076
| 12.862252
| 4.447829
| 2.121592
| 117.66789
| 24.843261
| 28.58297
| 16.927814
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 23.762553
| 0
| 24.843261
| 0
| 0
| 0
| 0
| 0
| 0
| 46.62153
| 0
| 45.645445
| 5.42879
| 0
| 22.998047
| 0
| 20.42611
| 0
| 0
| 0
| 45.609891
| 0
| 22.647398
| 0
| 111.13
| 5.42879
| 25.220647
| 0
| 40.081994
| 5.563451
| 12.132734
| 24.265468
| 0
| 0
| 0
| 4.417151
| 5.472452
| 0
| 11.387453
| 38.430262
| -0.047689
| -1.093525
| 7.351048
| 0
| 0
| 0
| 0
| 21
| 4
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 4
| 6
| 1
| 0
| 0
| 0
| 3
| 2.234
| 73.6952
| 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
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C2=CC(=C3C(=CC(=O)C=C3O2)O)O)O)O
|
3,966
| 10.589503
| 10.589503
| 0.049298
| -0.049298
| 0.860348
| 263.425
| 234.193
| 263.224915
| 108
| 0
| 0.122543
| -0.507341
| 0.507341
| 0.122543
| 0.947368
| 1.368421
| 1.684211
| 16.256296
| 9.78182
| 2.257503
| -2.279357
| 2.391805
| -2.193812
| 5.493817
| 0.422169
| 2.240105
| 3.391222
| 400.550891
| 14.844935
| 13.516128
| 13.516128
| 8.569715
| 7.146074
| 7.146074
| 7.319877
| 7.319877
| 3.364856
| 3.364856
| 2.209084
| 2.209084
| -1.02
| 7,822.448241
| 16.035617
| 5.538547
| 3.970073
| 117.789862
| 10.423316
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.598895
| 34.065092
| 6.544756
| 0
| 5.106527
| 0
| 0
| 5.316789
| 0
| 65.840898
| 6.544756
| 28.823089
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 11.651284
| 17.374737
| 0
| 65.156515
| 12.132734
| 0
| 0
| 0
| 32.26
| 0
| 5.106527
| 0
| 10.829981
| 5.749512
| 24.216416
| 5.563451
| 0
| 0
| 65.915683
| 0
| 0
| 0
| 0
| 13.949207
| 3.216364
| 0.458563
| 4.264352
| 0
| 16.778181
| 0
| 0.647059
| 19
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 1
| 4.0967
| 82.8875
| 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
| 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
|
CCNCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
|
3,967
| 11.525407
| 11.525407
| 0.045044
| -0.146745
| 0.543848
| 318.377
| 296.201
| 318.169191
| 124
| 0
| 0.174058
| -0.506762
| 0.506762
| 0.174058
| 1.304348
| 2.130435
| 2.782609
| 16.47778
| 10.012448
| 2.152566
| -2.141306
| 2.325943
| -2.037872
| 5.969957
| 0.101018
| 3.027964
| 1.928213
| 641.024947
| 16.65649
| 13.502692
| 13.502692
| 11.130229
| 7.839855
| 7.839855
| 5.378205
| 5.378205
| 3.560562
| 3.560562
| 2.384443
| 2.384443
| -2.44
| 190,728.416154
| 16.922452
| 8.260539
| 4.512378
| 134.615743
| 9.84339
| 11.499024
| 11.607649
| 0
| 0
| 0
| 4.794537
| 0
| 5.213385
| 10.197364
| 18.557944
| 38.318936
| 11.984273
| 12.170333
| 14.637928
| 5.783245
| 0
| 20.624134
| 0
| 45.951583
| 6.606882
| 29.084042
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 38.120788
| 12.841643
| 0
| 54.855784
| 12.132734
| 0
| 0
| 0
| 100.99
| 0
| 9.901065
| 0
| 11.532757
| 35.728523
| 25.683286
| 6.923737
| 12.132734
| 6.923737
| 20.624134
| 4.736863
| 5.78914
| 0
| 11.525407
| 23.993258
| 1.052106
| 1.240001
| 3.381058
| 4.013826
| 4.005204
| 0
| 0.5
| 23
| 2
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 2
| 7
| 9
| 0
| 0
| 0
| 2
| 2.4621
| 84.717
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
|
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2
|
3,968
| 12.654937
| 12.654937
| 0.03634
| -0.03634
| 0.921448
| 298.39
| 276.214
| 298.179361
| 116
| 0
| 0.272148
| -0.347771
| 0.347771
| 0.272148
| 1.181818
| 1.863636
| 2.590909
| 16.150221
| 9.975779
| 2.386038
| -2.360154
| 2.338871
| -2.483734
| 6.044602
| 0.087817
| 2.929296
| 1.547604
| 708.517279
| 15.26722
| 13.119768
| 13.119768
| 10.63103
| 8.077678
| 8.077678
| 6.681619
| 6.681619
| 5.406338
| 5.406338
| 4.164637
| 4.164637
| -1.88
| 183,989.107406
| 13.760306
| 5.089736
| 2.114188
| 129.829278
| 10.216698
| 0
| 5.693928
| 0
| 5.90718
| 0
| 9.47634
| 0
| 5.098682
| 0
| 18.199101
| 38.797326
| 30.559419
| 5.516701
| 4.794537
| 16.810105
| 0
| 19.997183
| 7.047672
| 43.808809
| 7.047672
| 29.959396
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.760769
| 7.047672
| 0
| 36.171752
| 24.265468
| 0
| 10.902925
| 0
| 50.16
| 0
| 4.794537
| 0
| 11.949021
| 17.77761
| 23.744568
| 12.841643
| 4.681803
| 31.31314
| 22.363052
| 0
| 1.780346
| 0
| 15.139879
| 8.56766
| 1.542104
| -0.03634
| 9.428309
| 4.645954
| 0
| 4.098754
| 0.529412
| 22
| 1
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 4
| 1
| 5
| 2
| 0
| 2
| 2
| 4
| 1.9283
| 85.7752
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
|
3,969
| 12.523436
| 12.523436
| 0.011633
| 0.011633
| 0.790592
| 306.365
| 288.221
| 306.136828
| 116
| 0
| 0.199606
| -0.43962
| 0.43962
| 0.199606
| 0.956522
| 1.73913
| 2.521739
| 16.351264
| 10.027995
| 2.160624
| -2.274675
| 2.293436
| -2.432926
| 5.920343
| 0.521237
| 2.62585
| 1.91004
| 880.760243
| 15.648054
| 12.78829
| 12.78829
| 11.3265
| 7.907592
| 7.907592
| 5.734219
| 5.734219
| 4.255155
| 4.255155
| 3.051026
| 3.051026
| -2.59
| 352,914.199266
| 14.031085
| 5.893593
| 2.617479
| 133.900134
| 14.633849
| 5.58302
| 11.312973
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 42.464569
| 11.629819
| 37.808844
| 5.386224
| 4.417151
| 16.853427
| 0
| 5.316789
| 0
| 0
| 31.078935
| 64.820631
| 0
| 11.126903
| 15.645489
| 5.884182
| 0
| 0
| 26.179026
| 0
| 0
| 0
| 63.808992
| 0
| 22.096147
| 0
| 45.48
| 0
| 4.794537
| 0
| 5.42879
| 16.853427
| 37.305929
| 0
| 6.066367
| 48.530937
| 10.216698
| 4.417151
| 6.165797
| 0
| 14.647557
| 3.941879
| 2.68814
| 0.659612
| 17.389017
| 0
| 3.507997
| 0
| 0.210526
| 23
| 1
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 1
| 4
| 2
| 0
| 1
| 1
| 4
| 2.8696
| 93.0027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
|
3,970
| 12.75038
| 12.75038
| 0.156074
| -0.65296
| 0.820095
| 384.52
| 352.264
| 384.241293
| 152
| 0
| 0.310118
| -0.459673
| 0.459673
| 0.310118
| 1.25
| 2
| 2.678571
| 16.551989
| 9.722456
| 2.421698
| -2.44547
| 2.451677
| -2.49823
| 5.891395
| -0.160371
| 3.023117
| 1.669712
| 885.344933
| 20.162408
| 17.55296
| 17.55296
| 13.273765
| 10.486451
| 10.486451
| 9.029496
| 9.029496
| 6.745928
| 6.745928
| 5.050189
| 5.050189
| -1.85
| 2,333,453.012915
| 19.465724
| 7.19543
| 3.145037
| 166.823804
| 19.3104
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 64.777534
| 41.646113
| 12.021872
| 14.637928
| 16.87223
| 0
| 9.467009
| 5.917906
| 70.746113
| 13.592428
| 35.522848
| 0
| 0
| 0
| 0
| 0
| 0
| 52.385044
| 15.952222
| 5.917906
| 57.20242
| 24.395945
| 0
| 10.902925
| 0
| 54.7
| 12.207933
| 9.901065
| 0
| 11.887211
| 24.546344
| 12.841643
| 22.029828
| 13.847474
| 0
| 54.758101
| 4.736863
| 7.914341
| 0
| 15.085323
| 11.061739
| 4.10024
| -0.009045
| 7.450948
| 3.038293
| 8.566718
| 2.124775
| 0.608696
| 28
| 1
| 5
| 1
| 1
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 4
| 0
| 1
| 1
| 4
| 3.4947
| 110.5278
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 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
|
CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
|
3,971
| 12.507811
| 12.507811
| 0.008775
| -0.008775
| 0.728379
| 307.349
| 290.213
| 307.120843
| 116
| 0
| 0.199677
| -0.439619
| 0.439619
| 0.199677
| 0.913043
| 1.695652
| 2.478261
| 16.478717
| 10.028081
| 2.165384
| -2.268812
| 2.294714
| -2.361384
| 5.920314
| 0.120525
| 2.62585
| 1.91004
| 880.005356
| 15.648054
| 12.696538
| 12.696538
| 11.3265
| 7.777836
| 7.777836
| 5.596592
| 5.596592
| 4.149245
| 4.149245
| 2.949543
| 2.949543
| -2.59
| 352,914.199266
| 14.031085
| 5.893593
| 2.617479
| 133.463817
| 14.053924
| 5.58302
| 11.312973
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 42.464569
| 11.629819
| 24.719331
| 18.599988
| 9.154014
| 16.853427
| 0
| 0
| 0
| 0
| 31.203186
| 64.820631
| 0
| 11.126903
| 10.3287
| 5.884182
| 0
| 0
| 26.303277
| 4.736863
| 0
| 0
| 63.808992
| 0
| 22.096147
| 0
| 42.68
| 0
| 4.794537
| 0
| 5.42879
| 30.06719
| 24.216416
| 0
| 6.066367
| 48.530937
| 4.89991
| 9.154014
| 11.508529
| 0
| 14.569432
| 0.614225
| 2.619353
| 0.619612
| 17.283075
| 0
| 2.785774
| 0
| 0.210526
| 23
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 4
| 2
| 0
| 1
| 1
| 4
| 3.2966
| 90.952
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
|
3,972
| 13.126032
| 13.126032
| 0.069292
| -1.354012
| 0.308517
| 471.43
| 450.262
| 471.150246
| 178
| 0
| 0.329191
| -0.481229
| 0.481229
| 0.329191
| 1.205882
| 1.911765
| 2.558824
| 16.371555
| 10.10373
| 2.436009
| -2.293334
| 2.333853
| -2.45801
| 6.087558
| -0.140091
| 3.120094
| 1.496534
| 1,226.766593
| 24.568185
| 17.647188
| 17.647188
| 16.150775
| 10.253146
| 10.253146
| 7.792282
| 7.792282
| 5.556738
| 5.556738
| 3.92194
| 3.92194
| -4.62
| 37,661,602.827064
| 22.569549
| 8.725234
| 4.196826
| 190.920913
| 31.564278
| 11.859704
| 5.687386
| 5.948339
| 5.90718
| 23.528992
| 24.183431
| 9.589074
| 4.983979
| 0
| 0
| 30.68629
| 24.216416
| 12.586597
| 29.391204
| 47.017879
| 0
| 15.284746
| 0
| 24.925325
| 33.939788
| 40.182724
| 0
| 0
| 31.726331
| 27.935512
| 0
| 0
| 69.231111
| 9.589074
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 211.05
| 41.898834
| 29.079213
| 0
| 36.206596
| 18.050005
| 0
| 34.065288
| 0
| 0
| 20.601534
| 10.840195
| 0
| 0
| 69.139721
| 23.28078
| 5.624756
| -2.962026
| 3.76801
| -0.669647
| 0.651738
| 0
| 0.3
| 34
| 7
| 14
| 0
| 2
| 2
| 1
| 1
| 2
| 8
| 6
| 14
| 7
| 0
| 1
| 1
| 4
| -0.3594
| 118.9706
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C2CN(C(=O)N2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
|
3,973
| 12.193252
| 12.193252
| 0.086125
| -1.36797
| 0.268129
| 433.381
| 414.229
| 433.134596
| 164
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.064516
| 1.709677
| 2.290323
| 16.371503
| 10.107227
| 2.212919
| -2.137037
| 2.132982
| -2.406302
| 6.01295
| -0.140091
| 2.684158
| 2.000294
| 1,065.48851
| 23.129028
| 15.838548
| 15.838548
| 14.561458
| 8.652917
| 8.652917
| 6.169045
| 6.169045
| 3.8686
| 3.8686
| 2.346082
| 2.346082
| -4.62
| 4,036,221.950139
| 22.666848
| 9.727642
| 6.449397
| 173.207834
| 37.297945
| 17.54709
| 0
| 5.948339
| 11.466447
| 17.969725
| 19.7004
| 9.589074
| 4.983979
| 0
| 0
| 30.68629
| 17.671659
| 0
| 29.391204
| 47.017879
| 0
| 15.284746
| 0
| 18.883484
| 22.100912
| 40.182724
| 0
| 0
| 32.976968
| 27.935512
| 0
| 0
| 50.099757
| 9.589074
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 242.62
| 41.898834
| 23.972686
| 0
| 35.125248
| 0
| 0
| 24.265468
| 0
| 0
| 25.918323
| 21.68039
| 0
| 0
| 63.309793
| 24.711218
| 10.105388
| -3.667163
| 3.240086
| -0.699323
| 0
| 0
| 0.176471
| 31
| 10
| 14
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 8
| 14
| 8
| 0
| 0
| 0
| 2
| -0.3739
| 108.5257
| 2
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(C(=O)N=C(N2)N)N
|
3,974
| 12.243642
| 12.243642
| 0.213992
| -0.255897
| 0.888987
| 250.257
| 240.177
| 250.074228
| 92
| 0
| 0.21114
| -0.352206
| 0.352206
| 0.21114
| 0.947368
| 1.736842
| 2.526316
| 16.144685
| 9.969099
| 2.257716
| -2.15024
| 2.204348
| -2.219533
| 6.241276
| 0.098168
| 2.456148
| 1.97203
| 690.301579
| 13.242276
| 9.959863
| 9.959863
| 9.25402
| 5.83343
| 5.83343
| 4.141982
| 4.141982
| 2.858584
| 2.858584
| 1.964803
| 1.964803
| -2.75
| 33,000.808068
| 11.346641
| 4.494082
| 2.037444
| 109.345386
| 5.316789
| 5.693928
| 0
| 11.56649
| 0
| 0
| 14.573053
| 0
| 0
| 0
| 18.199101
| 24.265468
| 17.96025
| 11.260491
| 9.589074
| 17.253876
| 0
| 4.983979
| 0
| 0
| 5.316789
| 71.691852
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 16.550468
| 0
| 0
| 20.846454
| 60.434472
| 0
| 0
| 0
| 59.06
| 0
| 9.589074
| 0
| 22.957457
| 5.563451
| 5.687386
| 12.272864
| 12.132734
| 30.331835
| 10.300767
| 0
| 0
| 0
| 28.093669
| 2.96488
| 1.595818
| -0.472052
| 12.513977
| 2.803708
| 0
| 0
| 0
| 19
| 1
| 4
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 1
| 4
| 2
| 0
| 0
| 0
| 3
| 2.4566
| 71.0457
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3
|
3,975
| 2.29651
| 2.29651
| 1.115588
| 1.115588
| 0.135851
| 536.888
| 480.44
| 536.438202
| 216
| 0
| -0.028512
| -0.085571
| 0.085571
| 0.028512
| 0.35
| 0.625
| 0.925
| 13.9485
| 10.101768
| 1.883238
| -1.9636
| 2.088424
| -1.758934
| 5.323301
| 0.96706
| 2.858887
| 4.702435
| 1,048.283539
| 30.175151
| 27.220732
| 27.220732
| 18.988979
| 14.654372
| 14.654372
| 11.130439
| 11.130439
| 5.928053
| 5.928053
| 3.412257
| 3.412257
| -3.38
| 174,613,714.847937
| 36.62
| 23.502884
| 24.92835
| 248.007154
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 153.953198
| 94.920658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 94.920658
| 0
| 153.953198
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 94.920658
| 153.953198
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.683286
| 44.584836
| 0
| 0
| 178.605734
| 0
| 0
| 0
| 0
| 0
| 10.497247
| 0
| 0
| 43.327414
| 21.508672
| 0
| 0.35
| 40
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
| 0
| 0
| 0
| 12.938
| 185.572
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
|
3,976
| 10.538183
| 10.538183
| 0.082639
| -0.780025
| 0.68951
| 287.315
| 270.179
| 287.115758
| 110
| 0
| 0.230801
| -0.453585
| 0.453585
| 0.230801
| 1.142857
| 1.952381
| 2.809524
| 16.69677
| 9.729668
| 2.482716
| -2.43969
| 2.489988
| -2.494251
| 5.529644
| -0.00157
| 3.078461
| 1.698404
| 655.922216
| 14.137464
| 11.528016
| 11.528016
| 10.220347
| 7.453817
| 7.453817
| 6.318146
| 6.318146
| 5.270799
| 5.270799
| 4.348264
| 4.348264
| -1.56
| 173,643.661247
| 12.031032
| 4.001126
| 1.510552
| 121.943288
| 19.686781
| 0
| 11.499024
| 6.792942
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 11.649125
| 29.680459
| 25.04926
| 12.207933
| 19.686781
| 0
| 0
| 4.89991
| 0
| 37.133258
| 13.337699
| 34.908762
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 46.700437
| 6.544756
| 0
| 23.465631
| 23.781859
| 0
| 0
| 0
| 62.16
| 12.207933
| 10.213055
| 0
| 18.752689
| 0
| 36.57281
| 11.136556
| 0
| 18.208754
| 4.89991
| 9.473726
| 10.944878
| 0
| 2.398944
| 20.693
| 3.537562
| 1.450694
| 4.246721
| 1.283772
| 2.111096
| 0
| 0.5
| 21
| 2
| 5
| 1
| 3
| 4
| 1
| 0
| 1
| 5
| 2
| 5
| 0
| 0
| 1
| 1
| 5
| 0.7486
| 74.2176
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
|
C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4
|
3,977
| 13.088464
| 13.088464
| 0.036517
| -0.317218
| 0.542425
| 437.628
| 398.316
| 437.304227
| 174
| 0
| 0.242767
| -0.39423
| 0.39423
| 0.242767
| 1.375
| 2.09375
| 2.6875
| 16.252892
| 9.769588
| 2.335112
| -2.334758
| 2.409416
| -2.515507
| 6.000078
| -0.123798
| 3.156756
| 2.198917
| 1,015.323101
| 23.629028
| 20.457012
| 20.457012
| 15.123247
| 11.670239
| 11.670239
| 10.029873
| 10.029873
| 6.907705
| 6.907705
| 5.02525
| 5.02525
| -2.53
| 10,445,988.18223
| 24.119127
| 9.533806
| 4.490367
| 192.136543
| 20.307204
| 6.041841
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 44.562723
| 56.221115
| 29.733117
| 18.165424
| 9.901065
| 22.497491
| 0
| 10.300767
| 5.917906
| 71.379823
| 18.554464
| 53.760561
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 41.735921
| 16.630349
| 5.917906
| 58.587232
| 42.633658
| 0
| 10.902925
| 0
| 68.36
| 0
| 9.901065
| 0
| 35.93064
| 6.420822
| 34.995406
| 11.136556
| 0
| 13.244516
| 80.683073
| 0
| 0
| 0
| 18.723314
| 14.160678
| 5.605524
| 0.085773
| 3.71408
| 8.909722
| 14.721283
| 1.996294
| 0.518519
| 32
| 3
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 3
| 5
| 7
| 0
| 0
| 0
| 3
| 4.852
| 134.2622
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO
|
3,978
| 13.669631
| 13.669631
| 0.005
| -1.650564
| 0.015926
| 987.179
| 908.555
| 986.609745
| 394
| 0
| 0.245486
| -0.393679
| 0.393679
| 0.245486
| 0.449275
| 0.797101
| 1.202899
| 16.271854
| 10.043294
| 2.333325
| -2.263145
| 2.077702
| -2.605442
| 5.9768
| -0.136074
| 3.273418
| 6.071408
| 1,745.357234
| 52.802025
| 39.961996
| 39.961996
| 32.39137
| 22.675872
| 22.675872
| 16.320368
| 16.320368
| 10.203753
| 10.203753
| 6.108563
| 6.108563
| -6.43
| 75,214,555,804,724.83
| 62.57
| 33.948718
| 26.056611
| 400.922828
| 98.616703
| 48.334727
| 11.919109
| 53.164618
| 0
| 0
| 53.135644
| 0
| 0
| 0
| 6.420822
| 98.571856
| 13.089513
| 18.752689
| 53.363889
| 65.083727
| 0
| 42.534309
| 55.854149
| 152.383699
| 32.785908
| 0
| 0
| 0
| 88.403649
| 0
| 0
| 0
| 168.563223
| 43.150835
| 0
| 91.903165
| 9.984809
| 0
| 0
| 0
| 523.21
| 120.252033
| 53.363889
| 0
| 57.11273
| 45.193621
| 6.923737
| 20.771212
| 0
| 0
| 52.519118
| 45.86934
| 0
| 0
| 125.559005
| 38.991103
| 44.050066
| -8.204035
| -11.78745
| 1.516498
| 5.041481
| 0
| 0.725
| 69
| 26
| 29
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 18
| 29
| 35
| 0
| 0
| 0
| 0
| -8.5246
| 254.0364
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 9
| 0
| 0
| 2
| 2
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CC(C(C(=O)NC(CO)C(=O)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)O
|
3,979
| 12.86698
| 12.86698
| 0.044539
| -0.044539
| 0.943209
| 323.44
| 298.24
| 323.199762
| 126
| 0
| 0.230295
| -0.360871
| 0.360871
| 0.230295
| 1.333333
| 2.125
| 2.875
| 16.153528
| 9.794508
| 2.358589
| -2.399847
| 2.40411
| -2.471224
| 5.989187
| -0.13388
| 3.010647
| 1.800243
| 815.398335
| 16.844571
| 14.672554
| 14.672554
| 11.63456
| 8.936816
| 8.936816
| 6.940573
| 6.940573
| 5.660535
| 5.660535
| 4.375139
| 4.375139
| -2.07
| 506,980.836694
| 15.457261
| 5.77854
| 2.203566
| 142.681458
| 9.883888
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 18.208754
| 50.082343
| 42.775879
| 5.917906
| 4.794537
| 22.383209
| 0
| 14.783798
| 5.917906
| 26.310137
| 26.681941
| 41.598868
| 0
| 0
| 0
| 0
| 0
| 0
| 53.41476
| 11.215359
| 5.917906
| 24.974377
| 30.471965
| 0
| 16.476029
| 0
| 39.34
| 0
| 4.794537
| 0
| 11.825086
| 6.041841
| 26.055091
| 27.602932
| 0
| 4.89991
| 61.251
| 0
| 0
| 0
| 20.563768
| 1.33735
| 5.208952
| 0.209943
| 6.820175
| 5.410207
| 6.465514
| 2.150757
| 0.45
| 24
| 1
| 4
| 1
| 1
| 2
| 1
| 1
| 2
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 2.906
| 97.8157
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
|
3,980
| 9.47101
| 9.47101
| 0.232669
| 0.232669
| 0.817086
| 254.333
| 236.189
| 254.141913
| 98
| 0
| 0.050584
| -0.395712
| 0.395712
| 0.050584
| 1.421053
| 2.315789
| 3.157895
| 16.251116
| 9.798845
| 2.326354
| -2.390681
| 2.400033
| -2.427131
| 5.978279
| 0.181141
| 2.845748
| 1.966963
| 670.438812
| 12.982763
| 11.057199
| 11.057199
| 9.275188
| 6.898217
| 6.898217
| 5.766206
| 5.766206
| 4.575061
| 4.575061
| 3.66324
| 3.66324
| -1.58
| 49,572.922013
| 11.263749
| 3.954846
| 1.51838
| 112.094567
| 10.090506
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 18.208754
| 36.234868
| 35.604272
| 6.606882
| 5.106527
| 16.476029
| 0
| 9.883888
| 5.917906
| 12.462662
| 20.19931
| 41.598868
| 0
| 0
| 0
| 0
| 0
| 0
| 41.231567
| 6.420822
| 5.917906
| 11.126903
| 30.471965
| 0
| 16.476029
| 0
| 39.26
| 0
| 5.106527
| 0
| 12.524788
| 6.041841
| 12.965578
| 27.602932
| 0
| 0
| 47.403525
| 0
| 0
| 0
| 5.754476
| 10.843222
| 5.377938
| 0.25648
| 6.921818
| 5.503763
| 1.17751
| 2.164793
| 0.375
| 19
| 2
| 3
| 1
| 1
| 2
| 1
| 1
| 2
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 4
| 2.0299
| 76.9735
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
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| 2
| 0
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| 0
| 0
| 0
| 0
|
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
|
3,981
| 11.668741
| 11.668741
| 0.051585
| -4.384117
| 0.117864
| 481.655
| 429.239
| 481.353225
| 194
| 0
| 0.267672
| -0.756118
| 0.756118
| 0.267672
| 0.75
| 1.21875
| 1.6875
| 31.204695
| 10.045076
| 2.152758
| -2.273027
| 2.376187
| -2.373175
| 7.454011
| -0.87
| 2.706393
| 3.401707
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| 24.133699
| 21.395261
| 22.289689
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| 14.285262
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| 11.325892
| 5.389011
| 6.353112
| 3.307234
| 4.041676
| -0.01
| 4,171,908.012873
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| 197.581439
| 28.267327
| 19.255605
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| 7.822697
| 0
| 4.565048
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| 0
| 90.394418
| 6.420822
| 6.606882
| 34.35678
| 32.832375
| 7.822697
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| 102.919206
| 54.1153
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| 4.893412
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| 7.822697
| 69.808825
| 18.349406
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| 96.81524
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| 88.05
| 13.926664
| 14.564987
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| 17.634669
| 12.841643
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| 0
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| 6.923737
| 13.784357
| 27.217501
| 0
| 11.668741
| 9.813773
| 0
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| 17.340401
| 3.152023
| 1.446449
| 1
| 32
| 1
| 7
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| 1
| 8
| 24
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| 129.5477
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| 0
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| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
|
3,982
| 11.779852
| 11.779852
| 0.094568
| -4.134117
| 0.104503
| 482.663
| 429.239
| 482.360501
| 194
| 0
| 0.471985
| -0.38829
| 0.471985
| 0.38829
| 0.71875
| 1.1875
| 1.65625
| 31.204695
| 10.045076
| 2.235299
| -2.237248
| 2.425733
| -2.369961
| 7.469328
| -0.869966
| 2.706393
| 3.401707
| 458.260614
| 24.133699
| 21.434227
| 22.328654
| 15.161614
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| -0.01
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| 9.047494
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| 13.926664
| 14.564987
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| 19.820646
| 17.634669
| 12.841643
| 77.049859
| 0
| 21.143016
| 6.923737
| 13.784357
| 27.599021
| 0
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| 17.453476
| 3.362316
| 1.757674
| 1
| 32
| 2
| 7
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| 5
| 2
| 8
| 24
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| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O
|
3,983
| 11.687235
| 11.687235
| 0.051714
| -4.386471
| 0.089615
| 509.709
| 453.261
| 509.384525
| 206
| 0
| 0.267672
| -0.756118
| 0.756118
| 0.267672
| 0.705882
| 1.147059
| 1.588235
| 31.204695
| 10.038573
| 2.152923
| -2.273027
| 2.376262
| -2.373175
| 7.454013
| -0.87
| 2.756393
| 3.365685
| 486.401523
| 25.547913
| 22.809475
| 23.703902
| 16.161614
| 13.824668
| 15.285262
| 10.622174
| 12.032998
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| 6.853112
| 3.660787
| 4.39523
| -0.01
| 11,123,979.311312
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| 210.311323
| 28.267327
| 19.255605
| 0
| 0
| 7.822697
| 0
| 4.565048
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| 0
| 103.236062
| 6.420822
| 6.606882
| 34.35678
| 32.832375
| 7.822697
| 0
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| 115.76085
| 54.1153
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| 4.893412
| 0
| 0
| 7.822697
| 69.808825
| 18.349406
| 0
| 109.656883
| 0
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| 0
| 88.05
| 13.926664
| 14.564987
| 0
| 19.820646
| 17.634669
| 12.841643
| 89.891503
| 0
| 21.143016
| 6.923737
| 13.784357
| 27.263074
| 0
| 11.687235
| 9.833491
| 0
| 0
| 0
| 20.245471
| 3.161551
| 1.448067
| 1
| 34
| 1
| 7
| 0
| 0
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| 6
| 1
| 8
| 26
| 0
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| 5.8332
| 138.7817
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| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
|
3,984
| 13.644117
| 13.644117
| 0.4566
| -3.355268
| 0.020702
| 1,280.372
| 1,182.596
| 1,279.615689
| 512
| 0
| 0.364068
| -0.477256
| 0.477256
| 0.364068
| 0.579545
| 1.068182
| 1.636364
| 16.785912
| 9.876488
| 2.620085
| -2.524658
| 2.407945
| -2.720871
| 5.764959
| -0.403054
| 1.00302
| 1.419625
| 2,091.847074
| 65.155032
| 49.665396
| 49.665396
| 41.823481
| 30.115164
| 30.115164
| 23.065977
| 23.065977
| 16.273032
| 16.273032
| 11.266943
| 11.266943
| -2.93
| 27,071,064,520,839,620,000
| 75.787158
| 36.501101
| 19.807637
| 508.288974
| 150.54684
| 115.913236
| 25.160107
| 11.814359
| 5.787111
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 83.283994
| 12.841643
| 20.268296
| 63.932906
| 148.563207
| 17.783665
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| 5.733667
| 275.393961
| 39.641292
| 12.15204
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| 16.367245
| 0
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| 0
| 315.387991
| 61.752241
| 0
| 104.241893
| 12.15204
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| 0
| 537.5
| 234.997846
| 101.194577
| 0
| 0
| 6.420822
| 39.530761
| 51.021771
| 6.07602
| 0
| 17.557314
| 53.102297
| 58.947891
| 0
| 38.928067
| 190.362243
| 6.20229
| -7.280262
| -4.714603
| -32.924949
| -1.770677
| 0
| 0.909091
| 88
| 21
| 33
| 0
| 5
| 5
| 0
| 0
| 0
| 30
| 20
| 33
| 35
| 0
| 5
| 5
| 5
| -7.4614
| 294.8514
| 1
| 16
| 16
| 0
| 0
| 0
| 0
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| 1
| 1
| 3
| 2
| 0
| 0
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| 2
| 1
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| 1
| 2
| 0
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| 0
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| 10
| 0
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| 10
| 0
|
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)N)O
|
3,985
| 11.533387
| 11.533387
| 0
| -4.867958
| 0.09316
| 458.508
| 418.188
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| 172
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| 1
| -0.756255
| 1
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| 1.433333
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| null | null | null | null | null | null | null | null | 2.668016
| 0
| 468.271231
| 21.796836
| 18.928642
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| 13.848354
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| 4.984837
| 2.829728
| 3.190186
| 0.28
| 1,213,315.027774
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| 35.526591
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| 70.44235
| 32.104108
| 6.420822
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| 63.070832
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| 30.315246
| 9.386388
| 0
| -0.434276
| 0
| 18.925623
| 1.239978
| -4.867958
| 0.857143
| 30
| 2
| 7
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| 6
| 2
| 9
| 20
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| 0
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| 2
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| 10
| 0
|
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)[O-])O.[Na+]
|
3,986
| 11.545733
| 11.545733
| 0.281973
| -4.617958
| 0.10604
| 436.526
| 395.198
| 436.25899
| 172
| 0
| 0.469171
| -0.462823
| 0.469171
| 0.462823
| 0.862069
| 1.37931
| 1.931034
| 31.204462
| 10.07772
| 2.173277
| -2.117237
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| -2.227728
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| -0.146856
| 2.668016
| 3.377561
| 461.945962
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| 17.967607
| 18.862034
| 13.848354
| 11.035932
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| 4.999928
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| 3.198899
| -0.72
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| 1.331856
| -4.617958
| 0.857143
| 29
| 3
| 7
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| 3
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| 20
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| 10
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|
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
|
3,987
| 13.09015
| 13.09015
| 0.186752
| -1.128678
| 0.18651
| 460.579
| 424.291
| 460.279804
| 182
| 0
| 0.325695
| -0.479717
| 0.479717
| 0.325695
| 0.909091
| 1.545455
| 2.212121
| 16.36833
| 10.018457
| 2.282214
| -2.227718
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| -2.547966
| 5.924786
| -0.142077
| 3.203279
| 2.165311
| 915.243601
| 24.216968
| 18.886772
| 18.886772
| 15.866611
| 11.412184
| 11.412184
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| 3.670624
| 3.670624
| -2.95
| 18,721,695.460918
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| 193.194556
| 37.925086
| 12.083682
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| 24.619923
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| 6.041841
| 19.490139
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| 0
| 15.617556
| 17.201002
| 63.071274
| 13.089513
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| 59.089206
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| 44.088381
| 30.462312
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| 22.887198
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| 6.196844
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| 15.617556
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| 40.580996
| 15.743777
| 18.718482
| -2.151865
| 4.792519
| 5.355533
| 0.960558
| 0
| 0.521739
| 33
| 10
| 10
| 0
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| 1
| 1
| 2
| 6
| 7
| 10
| 15
| 0
| 0
| 0
| 2
| 0.3499
| 127.2861
| 1
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| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 0
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| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N
|
3,988
| 12.859952
| 12.859952
| 0.070887
| -1.154104
| 0.179561
| 437.541
| 402.261
| 437.263819
| 174
| 0
| 0.325695
| -0.507967
| 0.507967
| 0.325695
| 0.83871
| 1.387097
| 1.935484
| 16.368377
| 10.022921
| 2.275752
| -2.229497
| 2.121633
| -2.548013
| 5.914881
| -0.142078
| 2.734646
| 2.883317
| 697.905794
| 23.225404
| 17.756636
| 17.756636
| 14.777295
| 10.552457
| 10.552457
| 7.506565
| 7.506565
| 4.876678
| 4.876678
| 3.017946
| 3.017946
| -2.69
| 4,080,452.817209
| 26.345323
| 14.338737
| 10.251693
| 182.097965
| 38.047634
| 17.833193
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 18.553556
| 62.889807
| 6.420822
| 6.041841
| 24.596666
| 17.783665
| 0
| 10.633577
| 17.201002
| 63.071274
| 13.089513
| 29.82892
| 0
| 5.749512
| 27.83458
| 0
| 5.749512
| 0
| 59.211755
| 20.804433
| 0
| 44.088381
| 24.265468
| 0
| 0
| 0
| 193.79
| 35.909187
| 24.596666
| 0
| 18.591155
| 44.336251
| 6.420822
| 12.132734
| 12.132734
| 0
| 10.633577
| 17.201002
| 0
| 0
| 36.902735
| 24.016333
| 17.511594
| -2.192765
| 3.277111
| 3.384972
| 0.933354
| 0
| 0.571429
| 31
| 10
| 10
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 7
| 10
| 15
| 0
| 0
| 0
| 1
| -0.4258
| 117.0942
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 3
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N)O
|
3,989
| 12.442278
| 12.442278
| 0.279541
| -5.128465
| 0.617772
| 250.24
| 235.12
| 250.10494
| 96
| 0
| 0.44731
| -0.354978
| 0.44731
| 0.354978
| 1.058824
| 1.588235
| 2
| 19.413858
| 10.04167
| 2.54095
| -2.276151
| 2.37282
| -2.422629
| 5.448749
| -0.357834
| 2.146349
| 3.259679
| 407.91295
| 13.483128
| 9.784935
| 9.784935
| 7.460343
| 4.900775
| 4.900775
| 4.732762
| 4.732762
| 2.41857
| 2.41857
| 1.303672
| 1.303672
| -1.11
| 2,755.912503
| 13.952933
| 3.972991
| 2.769164
| 97.310993
| 10.213055
| 5.687386
| 0
| 0
| 5.787111
| 6.176299
| 4.483031
| 0
| 13.171245
| 0
| 12.132734
| 6.066367
| 11.629819
| 21.143016
| 23.3843
| 5.687386
| 0
| 4.483031
| 0
| 11.96341
| 21.143016
| 29.82892
| 0
| 0
| 4.483031
| 18.858631
| 0
| 0
| 37.532369
| 5.787111
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 40.46
| 17.526861
| 13.171245
| 0
| 4.483031
| 5.687386
| 12.132734
| 6.066367
| 27.209383
| 0
| 0
| 10.213055
| 37.606375
| 0
| 0
| 18.272203
| -0.046505
| -3.82125
| 5.149991
| -5.128465
| 0
| 5.300984
| 0.454545
| 17
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 6
| 2
| 0
| 0
| 0
| 1
| 1.583
| 58.1786
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)C1=CC=CC(=C1)C(C(F)(F)F)(O)O
|
3,990
| 11.046068
| 11.046068
| 0
| -5.395025
| 0.123571
| 407.135
| 396.047
| 407.002467
| 142
| 0
| 2
| -1
| 2
| 1
| 1.2
| 1.76
| 2.24
| null | null | null | null | null | null | null | null | 2.318918
| -0.000001
| 620.268228
| 16.096012
| 12.158421
| 13.947275
| 9.589935
| 5.297796
| 8.288686
| 3.5862
| 6.371819
| 1.948953
| 4.10872
| 1.23977
| 2.793472
| -1.361169
| 21,540.431146
| 31.412516
| 12.924419
| 13.589199
| 142.223285
| 34.110213
| 0
| 0
| 0
| 13.510083
| 17.943881
| 19.203114
| 8.87568
| 0
| 0
| 6.066367
| 6.066367
| 24.364877
| 11.530193
| 51.68121
| 37.141351
| 0
| 0
| 0
| 0
| 18.468427
| 34.379787
| 0
| 0
| 24.323389
| 11.374773
| 0
| 15.645394
| 37.982957
| 17.964475
| 10.114318
| 0
| 24.265468
| 0
| 0
| 0
| 171.29
| 27.175587
| 24.137826
| 0
| 36.466516
| 5.687386
| 0
| 24.265468
| 0
| 0
| 14.151167
| 9.786823
| 29.038442
| 0
| 37.395681
| 13.18271
| 0.210927
| 0
| 5.459825
| 0
| -0.513755
| -10.329386
| 0.25
| 25
| 3
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 3
| 17
| 8
| 0
| 0
| 0
| 1
| -8.7678
| 74.0277
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
[Be+2].C1=CC(=CC(=C1)[N+](=O)[O-])NCCOP(=O)(O)OP(=O)(O)[O-].[F-].[F-].[F-]
|
3,991
| 11.086068
| 11.086068
| 0.0454
| -5.145025
| 0.233165
| 342.137
| 330.041
| 342.001803
| 118
| 0
| 0.480673
| -0.382508
| 0.480673
| 0.382508
| 1.285714
| 1.952381
| 2.52381
| 31.270248
| 10.259649
| 2.314693
| -2.124363
| 2.568577
| -2.086966
| 7.602383
| -0.384382
| 2.318918
| 2.440534
| 601.165377
| 16.096012
| 10.356386
| 12.14524
| 9.589935
| 5.315222
| 8.340964
| 3.608221
| 6.437882
| 1.952135
| 4.137354
| 1.24379
| 2.829656
| -1.32
| 21,540.431146
| 17.730813
| 7.09877
| 7.301252
| 118.073138
| 19.997023
| 0
| 0
| 0
| 5.687386
| 15.645394
| 14.638065
| 9.130097
| 4.310631
| 0
| 6.066367
| 6.066367
| 24.364877
| 11.530193
| 37.568021
| 27.020167
| 0
| 0
| 0
| 0
| 18.468427
| 34.379787
| 0
| 0
| 5.316789
| 11.374773
| 0
| 15.645394
| 32.755184
| 17.964475
| 10.114318
| 0
| 24.265468
| 0
| 0
| 0
| 168.46
| 27.175587
| 19.244415
| 0
| 12.232143
| 5.687386
| 0
| 24.265468
| 0
| 0
| 14.151167
| 14.680235
| 29.340664
| 0
| 35.655412
| 13.204253
| 0.231537
| 0
| 5.495034
| 0
| -0.465569
| -10.016886
| 0.25
| 21
| 4
| 11
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 4
| 13
| 8
| 0
| 0
| 0
| 1
| 1.233
| 70.4925
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC(=CC(=C1)[N+](=O)[O-])NCCOP(=O)(O)OP(=O)(O)O
|
3,992
| 11.937444
| 11.937444
| 0.064848
| -0.352339
| 0.369824
| 307.394
| 282.194
| 307.189592
| 122
| 0
| 0.250781
| -0.377661
| 0.377661
| 0.250781
| 1.045455
| 1.681818
| 2.272727
| 16.466919
| 10.124127
| 2.048207
| -2.122317
| 2.117011
| -2.240584
| 5.940015
| -0.128817
| 2.529949
| 2.164985
| 472.029305
| 16.372033
| 13.262966
| 13.262966
| 10.540913
| 7.528363
| 7.528363
| 5.396395
| 5.396395
| 3.386764
| 3.386764
| 2.034941
| 2.034941
| -2.08
| 68,288.375555
| 17.970201
| 9.783654
| 6.581243
| 131.011699
| 10.216698
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.796327
| 5.480097
| 0
| 0
| 12.841643
| 37.107112
| 38.31176
| 0
| 14.796327
| 17.501746
| 0
| 10.796885
| 0
| 32.104108
| 25.54001
| 29.82892
| 0
| 0
| 15.696795
| 5.687386
| 0
| 0
| 37.661713
| 4.794537
| 0
| 42.462097
| 24.265468
| 0
| 0
| 0
| 81.67
| 0
| 9.589074
| 0
| 11.814359
| 18.52903
| 31.370673
| 0
| 5.480097
| 43.260722
| 5.316789
| 5.207253
| 0
| 0
| 24.714037
| 11.229282
| 3.328401
| -0.417187
| 7.470808
| 3.800658
| 0.625458
| 3.915209
| 0.5
| 22
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 6
| 9
| 0
| 0
| 0
| 1
| 1.9383
| 86.1164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO
|
3,993
| 12.81132
| 12.81132
| 0.077106
| -4.610209
| 0.750313
| 310.747
| 292.603
| 310.105976
| 114
| 0
| 0.417949
| -0.397028
| 0.417949
| 0.397028
| 1.3
| 1.85
| 2.3
| 35.495692
| 10.022511
| 2.343929
| -2.234756
| 2.383692
| -2.381555
| 6.328749
| -0.136539
| 2.26386
| 3.049342
| 483.730217
| 15.715178
| 11.475579
| 12.231508
| 8.915521
| 6.00798
| 6.385945
| 5.608421
| 6.015621
| 2.667782
| 2.980491
| 1.586444
| 1.814233
| -0.98
| 11,056.690885
| 17.072576
| 5.79232
| 4.539427
| 120.469857
| 16.156983
| 0
| 0
| 0
| 0
| 6.176299
| 0
| 0
| 13.171245
| 0
| 11.60094
| 38.467397
| 12.083682
| 22.377437
| 18.277773
| 17.288326
| 0
| 5.316789
| 0
| 38.590402
| 12.278424
| 28.28227
| 0
| 0
| 11.050456
| 18.858631
| 0
| 11.60094
| 17.190209
| 6.176299
| 0
| 38.002081
| 12.132734
| 5.022633
| 0
| 0
| 58.28
| 23.531103
| 18.277773
| 0
| 22.669766
| 0
| 6.066367
| 6.066367
| 0
| 20.771212
| 5.316789
| 17.334607
| 38.433961
| 5.702657
| 0
| 12.748931
| 3.589013
| 0
| 2.08071
| -5.713519
| 5.769359
| 0
| 0.538462
| 20
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 3
| 0
| 0
| 0
| 1
| 3.3625
| 73.5819
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 0
| 0
| 0
| 0
|
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
|
3,994
| 11.82763
| 11.82763
| 0.004231
| -0.814988
| 0.375955
| 396.439
| 372.247
| 396.157288
| 152
| 0
| 0.223368
| -0.507047
| 0.507047
| 0.223368
| 1.103448
| 1.758621
| 2.344828
| 16.346464
| 9.804341
| 2.320934
| -2.259538
| 2.51576
| -2.145679
| 5.998047
| 0.414664
| 2.623921
| 2.594704
| 1,192.634438
| 21.670844
| 16.828966
| 16.828966
| 13.490107
| 9.1589
| 9.1589
| 7.933063
| 7.933063
| 5.131588
| 5.131588
| 3.35813
| 3.35813
| -3.41
| 1,723,220.737312
| 20.327499
| 6.882393
| 3.203178
| 167.562676
| 24.843261
| 33.978027
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 31.572619
| 26.334663
| 22.608261
| 5.563451
| 24.843261
| 10.969244
| 0
| 0
| 0
| 39.530761
| 0
| 57.787045
| 0
| 34.321746
| 5.42879
| 0
| 22.998047
| 0
| 20.42611
| 11.835812
| 0
| 38.821852
| 45.648503
| 0
| 22.292943
| 0
| 111.13
| 16.593293
| 25.220647
| 0
| 51.525752
| 5.563451
| 17.705839
| 0
| 19.923495
| 19.923495
| 6.578936
| 4.417151
| 5.84305
| 0
| 11.82763
| 42.686189
| 0.232488
| -1.379967
| 2.153297
| 3.743895
| 11.143417
| 0
| 0.26087
| 29
| 4
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 4
| 6
| 4
| 0
| 0
| 0
| 3
| 4.6925
| 112.1232
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C(=C(C2=C1OC3=CC(=O)C(=CC3=C2O)O)O)C(C)(C)C=C)O)C
|
3,995
| 11.82763
| 11.82763
| 0.004231
| -0.814988
| 0.375955
| 396.439
| 372.247
| 396.157288
| 152
| 0
| 0.223633
| -0.507047
| 0.507047
| 0.223633
| 1.068966
| 1.724138
| 2.310345
| 16.361555
| 9.804273
| 2.325908
| -2.259932
| 2.52202
| -2.145818
| 6.002226
| 0.411729
| 2.638982
| 2.615923
| 1,192.634438
| 21.670844
| 16.828966
| 16.828966
| 13.506944
| 9.164883
| 9.164883
| 7.905961
| 7.905961
| 5.157007
| 5.157007
| 3.373889
| 3.373889
| -3.41
| 1,794,515.599683
| 20.327499
| 6.882393
| 3.103226
| 167.562676
| 24.843261
| 28.21778
| 5.760247
| 11.178302
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 31.572619
| 32.40103
| 16.541893
| 5.563451
| 24.843261
| 10.969244
| 0
| 0
| 0
| 39.530761
| 0
| 57.787045
| 0
| 34.321746
| 5.42879
| 0
| 22.998047
| 0
| 20.42611
| 11.835812
| 0
| 38.821852
| 45.648503
| 0
| 22.292943
| 0
| 111.13
| 16.593293
| 25.220647
| 0
| 51.525752
| 5.563451
| 11.639472
| 6.066367
| 19.923495
| 19.923495
| 6.578936
| 4.417151
| 5.779948
| 0
| 11.82763
| 43.072795
| 0.097223
| -1.762692
| 2.421551
| 3.691852
| 11.121694
| 0
| 0.26087
| 29
| 4
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 4
| 6
| 4
| 0
| 0
| 0
| 3
| 4.6925
| 112.1232
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C(=C(C2=C1OC3=C(C(=O)C=CC3=C2O)O)O)C(C)(C)C=C)O)C
|
3,996
| 10.779027
| 10.779027
| 0.110833
| -3.56862
| 0.66982
| 186.236
| 176.156
| 186.046299
| 66
| 0
| 0.237545
| -0.326497
| 0.326497
| 0.237545
| 1.166667
| 1.666667
| 2
| 32.233115
| 10.21169
| 2.049508
| -1.983544
| 2.07023
| -2.116101
| 7.887584
| 0.597517
| 2.031265
| 3.090461
| 355.497695
| 9.190234
| 6.395953
| 7.21245
| 5.537023
| 3.356329
| 4.902648
| 2.393084
| 3.954507
| 1.487587
| 2.416818
| 0.815215
| 1.330655
| -0.91
| 430.628114
| 9.180171
| 3.220378
| 2.036933
| 71.236903
| 5.733667
| 0
| 0
| 10.023291
| 0
| 0
| 0
| 13.556771
| 0
| 0
| 12.132734
| 17.696186
| 6.544756
| 4.895483
| 8.417797
| 10.023291
| 0
| 0
| 10.872641
| 11.44024
| 0
| 29.82892
| 0
| 0
| 10.872641
| 0
| 0
| 0
| 8.417797
| 16.568048
| 0
| 5.563451
| 29.160952
| 0
| 0
| 0
| 86.18
| 10.023291
| 8.417797
| 0
| 4.895483
| 6.544756
| 5.563451
| 12.132734
| 12.132734
| 0
| 0
| 10.872641
| 21.558055
| 0
| 0.110833
| 4.889261
| 6.205471
| 0
| 6.16125
| 0
| 0.393749
| -3.56862
| 0.142857
| 12
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 1
| -0.2073
| 45.7066
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CC=C1CN)S(=O)(=O)N
|
3,997
| 10.917616
| 10.917616
| 0.08341
| 0.08341
| 0.823934
| 342.415
| 318.223
| 342.169985
| 132
| 0
| 0.165854
| -0.503818
| 0.503818
| 0.165854
| 0.96
| 1.64
| 2.32
| 16.477475
| 9.75021
| 2.435364
| -2.456668
| 2.561641
| -2.492248
| 5.873834
| -0.922704
| 2.59408
| 2.108509
| 872.730367
| 17.930357
| 15.088859
| 15.088859
| 11.885377
| 8.532876
| 8.532876
| 7.497956
| 7.497956
| 5.855515
| 5.855515
| 4.410827
| 4.410827
| -2.4
| 498,268.351708
| 16.089258
| 5.296653
| 2.11747
| 147.181735
| 24.169812
| 6.041841
| 22.998047
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 23.259637
| 29.531998
| 34.859695
| 24.169812
| 0
| 0
| 0
| 0
| 18.883484
| 34.859695
| 34.889456
| 0
| 34.12495
| 9.473726
| 0
| 22.998047
| 0
| 49.555781
| 12.841643
| 0
| 22.732195
| 18.199101
| 0
| 11.126903
| 0
| 58.92
| 0
| 10.213055
| 0
| 17.540864
| 22.625927
| 34.996333
| 12.673249
| 13.176165
| 12.132734
| 14.095344
| 9.473726
| 11.56155
| 0
| 0
| 21.703005
| 4.719469
| 1.04652
| 5.975007
| 1.74424
| 1.030264
| 7.55328
| 0.4
| 25
| 2
| 5
| 1
| 1
| 2
| 2
| 0
| 2
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 4
| 3.0117
| 95.436
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
|
3,998
| 10.623703
| 10.623703
| 0.409634
| 0.409634
| 0.50886
| 333.475
| 306.259
| 333.209264
| 130
| 0
| 0.12361
| -0.507302
| 0.507302
| 0.12361
| 1.08
| 1.84
| 2.6
| 16.256074
| 9.994567
| 2.13379
| -2.08371
| 2.35172
| -1.900193
| 6.087461
| 0.466306
| 2.929546
| 1.97453
| 968.58079
| 17.974327
| 15.609986
| 15.609986
| 11.969234
| 8.979261
| 8.979261
| 7.18852
| 7.18852
| 4.814141
| 4.814141
| 3.358458
| 3.358458
| -2.48
| 505,841.741416
| 17.346505
| 7.182094
| 3.63119
| 149.433284
| 10.090506
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41.49735
| 64.653599
| 21.852601
| 5.516701
| 5.106527
| 21.80585
| 0
| 4.983979
| 0
| 46.957414
| 0
| 64.756988
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.090506
| 6.420822
| 6.923737
| 44.739758
| 53.630085
| 0
| 21.80585
| 0
| 36.02
| 0
| 5.106527
| 0
| 0
| 5.749512
| 41.422769
| 21.918657
| 0
| 12.990104
| 62.172699
| 0
| 0
| 0
| 3.497712
| 13.028892
| 6.826713
| 0.409634
| 10.40425
| 7.409726
| 8.423075
| 0
| 0.304348
| 25
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 2
| 2
| 5
| 0
| 0
| 0
| 3
| 6.57032
| 108.3325
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=CC=CC=C32
|
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