Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,300
| 11.714129
| 11.714129
| 0.009142
| -3.487739
| 0.757162
| 249.335
| 234.215
| 249.08235
| 90
| 0
| 0.200016
| -0.219109
| 0.219109
| 0.200016
| 1.176471
| 1.705882
| 2.117647
| 32.22781
| 9.872265
| 2.15191
| -2.183896
| 2.233808
| -2.105711
| 7.938981
| 0.587599
| 2.253905
| 3.130031
| 554.922405
| 13.104448
| 10.13606
| 10.952557
| 7.771004
| 5.190142
| 6.736462
| 4.751236
| 6.584824
| 2.370604
| 3.794223
| 1.343187
| 2.255772
| -1.6
| 3,975.888425
| 13.464935
| 4.722156
| 3.43193
| 102.314373
| 0
| 0
| 0
| 9.837253
| 0
| 0
| 0
| 8.417797
| 5.261892
| 0
| 32.903946
| 23.111176
| 11.484072
| 10.964705
| 8.417797
| 9.837253
| 5.261892
| 0
| 0
| 31.081686
| 0
| 41.312992
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 8.417797
| 15.252244
| 11.331113
| 26.334663
| 40.645024
| 0
| 0
| 0
| 57.93
| 9.837253
| 8.417797
| 0
| 10.310474
| 0
| 17.047524
| 0
| 30.33469
| 0
| 20.771212
| 5.261892
| 23.428259
| 0
| 0.205556
| 9.241798
| 1.060963
| 0
| 8.40109
| 0.965281
| 6.184792
| -3.487739
| 0.307692
| 17
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 4
| 2
| 0
| 0
| 0
| 1
| 2.79508
| 67.0808
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N
|
2,301
| 13.402125
| 13.402125
| 0.066788
| -4.729944
| 0.510265
| 356.3
| 341.18
| 356.098392
| 134
| 0
| 0.416213
| -0.465577
| 0.465577
| 0.416213
| 1.24
| 1.84
| 2.36
| 19.413187
| 9.815003
| 2.447153
| -2.273942
| 2.434735
| -2.319452
| 5.920453
| -0.430612
| 2.518033
| 2.821161
| 796.814721
| 18.938793
| 13.600852
| 13.600852
| 11.590441
| 7.165574
| 7.165574
| 5.440629
| 5.440629
| 3.90453
| 3.90453
| 2.915278
| 2.915278
| -2.84
| 213,211.925091
| 18.497966
| 6.577182
| 3.349143
| 140.670298
| 10.053652
| 5.917906
| 0
| 0
| 5.697039
| 12.145604
| 10.114318
| 4.794537
| 13.171245
| 0
| 18.199101
| 25.477293
| 5.697039
| 28.866704
| 27.625956
| 5.969305
| 0
| 5.316789
| 0
| 25.941679
| 7.109798
| 68.170912
| 0
| 0
| 5.316789
| 13.171245
| 0
| 0
| 18.002414
| 15.707699
| 10.114318
| 30.892283
| 46.929691
| 0
| 0
| 0
| 81.47
| 34.247312
| 28.080101
| 0
| 22.530635
| 0
| 19.242532
| 25.980209
| 0
| 0
| 10.053652
| 0
| 44.843774
| 0
| 22.892432
| 14.193756
| -1.88999
| -2.430229
| 4.480396
| -4.729944
| 2.827952
| 1.061852
| 0.3125
| 25
| 1
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 1
| 9
| 3
| 0
| 0
| 0
| 2
| 3.3474
| 81.7311
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
|
2,302
| 12.549085
| 12.549085
| 0.081001
| -0.668981
| 0.378467
| 329.441
| 298.193
| 329.231456
| 134
| 0
| 0.244674
| -0.34702
| 0.34702
| 0.244674
| 1.26087
| 1.826087
| 2.217391
| 16.506066
| 9.849201
| 2.350289
| -2.33267
| 2.215643
| -2.547096
| 5.886235
| -0.1551
| 2.457517
| 5.146063
| 404.619754
| 18.206742
| 15.126864
| 15.126864
| 10.53913
| 7.964715
| 7.964715
| 7.106892
| 7.106892
| 3.646397
| 3.646397
| 2.191629
| 2.191629
| -1.63
| 45,665.579965
| 21.37
| 9.495801
| 7.452805
| 138.515751
| 10.216698
| 6.041841
| 0
| 18.224455
| 0
| 0
| 19.590865
| 5.063218
| 0
| 0
| 40.536592
| 11.835812
| 14.095344
| 12.462662
| 19.590865
| 18.224455
| 0
| 15.279916
| 11.332897
| 52.999254
| 20.6401
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 60.076776
| 14.383612
| 11.332897
| 46.957414
| 0
| 0
| 0
| 0
| 89.95
| 17.374737
| 19.590865
| 0
| 24.769211
| 11.484039
| 12.841643
| 4.89991
| 14.095344
| 27.694949
| 5.316789
| 0
| 0
| 0
| 36.929111
| 12.642742
| -0.448531
| -1.059472
| -0.668981
| 2.514794
| 7.555331
| 3.285006
| 0.8125
| 23
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 7
| 9
| 0
| 0
| 0
| 0
| 1.2595
| 87.6512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C
|
2,303
| 13.44379
| 13.44379
| 0.017749
| -3.787644
| 0.270411
| 574.7
| 536.396
| 574.246121
| 218
| 0
| 0.336638
| -0.463716
| 0.463716
| 0.336638
| 1.1
| 1.8
| 2.475
| 32.233385
| 9.795431
| 2.386809
| -2.347549
| 2.286746
| -2.532674
| 7.878524
| -0.155792
| 3.372149
| 1.505252
| 1,303.165254
| 28.863232
| 22.69865
| 23.515146
| 19.101393
| 13.770707
| 15.379872
| 10.588937
| 12.557838
| 7.624985
| 9.368104
| 5.338163
| 6.770527
| -3.06
| 750,702,451.895206
| 29.911412
| 13.069738
| 6.979196
| 234.267633
| 20.893846
| 5.693928
| 6.103966
| 15.930471
| 5.90718
| 5.969305
| 14.156174
| 13.212334
| 4.305216
| 0
| 43.676394
| 55.7182
| 11.735769
| 31.491089
| 32.644799
| 27.806956
| 0
| 14.189104
| 11.651574
| 75.933925
| 13.151638
| 59.415877
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 71.519591
| 31.852301
| 5.917906
| 71.989049
| 42.464569
| 0
| 0
| 0
| 161.03
| 46.49752
| 27.907936
| 0
| 36.558167
| 43.361488
| 10.726038
| 10.633467
| 36.398202
| 6.923737
| 5.316789
| 10.47053
| 33.607933
| 0
| 39.187208
| 13.693907
| 7.025299
| -2.453071
| 10.799742
| 2.522916
| 1.65371
| -3.787644
| 0.535714
| 40
| 4
| 11
| 1
| 1
| 2
| 1
| 1
| 2
| 9
| 3
| 12
| 11
| 1
| 0
| 1
| 4
| 1.794
| 147.5957
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC(=O)C(C(C1CCC(CC1)N)NC(=O)C2=CC=C3N2C(=O)CN(C3)S(=O)(=O)CC4=CC=CC=C4)O
|
2,304
| 10.190246
| 10.190246
| 0.233141
| -1.320785
| 0.305381
| 193.033
| 180.937
| 193.058009
| 70
| 0
| 0.451752
| -0.480064
| 0.480064
| 0.451752
| 1.583333
| 2.166667
| 2.583333
| 32.166491
| 9.88026
| 2.115466
| -2.042897
| 2.044222
| -2.321923
| 7.989373
| -0.137431
| 1.966328
| 3.254133
| 145.40991
| 9.560478
| 6.511509
| 7.328005
| 5.536581
| 3.459984
| 4.614685
| 2.288939
| 3.438769
| 1.134995
| 2.254191
| 0.470331
| 1.410994
| -0.235065
| 312.646102
| 11.764935
| 6.299599
| 6.473571
| 75.098848
| 20.88824
| 6.041841
| 0
| 0
| 0
| 13.087698
| 4.794537
| 0
| 11.761885
| 0
| 0
| 12.073027
| 5.752854
| 0
| 19.94911
| 24.849583
| 0
| 0
| 5.733667
| 12.362014
| 11.505707
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 45.789818
| 4.794537
| 0
| 0
| 0
| 6.320173
| 0
| 0
| 103.78
| 19.129538
| 4.794537
| 0
| 6.320173
| 11.505707
| 0
| 11.761885
| 0
| 0
| 0
| 20.88824
| 0
| 1.292176
| 10.190246
| 25.196279
| 5.187987
| -0.242781
| -0.869597
| 0.233141
| 0
| -1.320785
| 0.8
| 12
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 7
| 6
| 0
| 0
| 0
| 0
| -1.3957
| 47.9348
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
B(CCSCC(C(=O)O)N)(O)O
|
2,305
| 13.856458
| 13.856458
| 0.080059
| -1.548242
| 0.414943
| 521.05
| 483.754
| 520.222781
| 198
| 0
| 0.306028
| -0.457495
| 0.457495
| 0.306028
| 1.138889
| 1.805556
| 2.444444
| 35.495829
| 9.452759
| 2.759333
| -2.636157
| 2.716636
| -2.692735
| 6.25879
| -0.203191
| 3.050583
| 1.801524
| 1,048.498407
| 26.681434
| 21.765867
| 22.521796
| 16.811587
| 13.033117
| 13.411081
| 11.402167
| 12.027585
| 9.81175
| 10.736517
| 8.005845
| 8.528551
| -1.99
| 63,315,769.572844
| 27.055746
| 9.086881
| 3.482901
| 217.160836
| 14.580253
| 0
| 17.991178
| 5.783245
| 0
| 11.938611
| 19.178149
| 0
| 0
| 11.60094
| 46.267811
| 49.671139
| 29.58953
| 10.978139
| 33.758402
| 35.10604
| 0
| 0
| 28.583699
| 89.722805
| 6.606882
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 51.797699
| 28.651875
| 28.583699
| 73.143616
| 23.801165
| 0
| 0
| 0
| 106.97
| 51.737908
| 24.284676
| 0
| 42.799428
| 19.262465
| 5.573105
| 6.07602
| 19.923495
| 26.847232
| 0
| 21.074666
| 11.275347
| 7.477961
| 49.457204
| 11.778579
| -2.266815
| -2.236839
| 0
| 6.181602
| 8.610738
| 0
| 0.714286
| 36
| 1
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 1
| 8
| 6
| 3
| 0
| 3
| 4
| 4.0868
| 133.0178
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC
|
2,306
| 12.607654
| 12.607654
| 0.056726
| -1.679557
| 0.608493
| 408.922
| 379.69
| 408.170352
| 154
| 0
| 0.189906
| -0.391212
| 0.391212
| 0.189906
| 1.321429
| 2
| 2.642857
| 35.495828
| 9.453308
| 2.739904
| -2.634474
| 2.70853
| -2.685706
| 6.258621
| -0.179102
| 2.842931
| 1.837692
| 804.748825
| 20.698306
| 16.613088
| 17.369017
| 12.963233
| 10.142335
| 10.5203
| 9.749151
| 10.374569
| 8.791253
| 9.71602
| 7.261033
| 7.783739
| -1.01
| 1,500,075.636523
| 20.270409
| 6.004808
| 2.088215
| 170.009516
| 15.319582
| 12.207933
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 11.60094
| 32.420336
| 55.589045
| 10.829981
| 10.978139
| 24.908657
| 23.16743
| 0
| 0
| 28.583699
| 63.033688
| 6.606882
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 50.072144
| 9.589074
| 28.583699
| 46.454498
| 23.801165
| 0
| 0
| 0
| 94.83
| 39.799297
| 24.908657
| 0
| 29.957785
| 19.262465
| 5.573105
| 6.07602
| 6.07602
| 26.847232
| 0
| 11.60094
| 0
| 7.303391
| 23.512264
| 32.333874
| -2.249917
| -1.148565
| 0
| 6.222702
| 4.970696
| 0
| 0.727273
| 28
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 3
| 6
| 2
| 3
| 0
| 3
| 4
| 2.165
| 104.6894
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
|
2,307
| 11.358555
| 11.358555
| 0.126557
| -0.606578
| 0.766307
| 291.347
| 270.179
| 291.147058
| 114
| 0
| 0.194475
| -0.486902
| 0.486902
| 0.194475
| 1.428571
| 2.190476
| 2.857143
| 16.497304
| 10.20329
| 2.129943
| -2.145694
| 2.285226
| -2.346859
| 5.966582
| 0.098481
| 2.871191
| 2.060423
| 617.764544
| 15.405413
| 12.550274
| 12.550274
| 9.969234
| 7.048163
| 7.048163
| 5.369113
| 5.369113
| 3.047917
| 3.047917
| 1.94014
| 1.94014
| -1.85
| 57,349.176303
| 15.537171
| 6.736714
| 4.059198
| 123.446097
| 19.57733
| 12.710848
| 22.876024
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 25.980209
| 12.132734
| 24.896559
| 0
| 19.055078
| 16.752489
| 0
| 5.316789
| 0
| 32.917019
| 13.151638
| 30.025716
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 36.187218
| 0
| 0
| 31.325996
| 28.682619
| 0
| 10.969244
| 0
| 71.7
| 6.103966
| 9.901065
| 0
| 12.390127
| 29.679377
| 5.386224
| 6.923737
| 12.132734
| 25.980209
| 5.316789
| 9.154014
| 11.13068
| 0
| 11.358555
| 13.804795
| 0.533999
| 0.712952
| 7.454574
| -0.606578
| 6.111023
| 0
| 0.4375
| 21
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 2
| 5
| 7
| 0
| 0
| 0
| 2
| 2.3731
| 80.859
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O
|
2,308
| 10.916042
| 10.916042
| 0.097801
| -0.133704
| 0.570183
| 155.197
| 142.093
| 155.094629
| 62
| 0
| 0.226607
| -0.296428
| 0.296428
| 0.226607
| 1.363636
| 1.818182
| 2.181818
| 16.170491
| 9.780792
| 2.330981
| -2.299788
| 2.314875
| -2.426199
| 5.978022
| -0.137049
| 1.844581
| 2.699566
| 182.268739
| 8.483128
| 6.937817
| 6.937817
| 5.055461
| 3.883122
| 3.883122
| 3.48912
| 3.48912
| 2.30706
| 2.30706
| 1.331629
| 1.331629
| -0.86
| 226.883423
| 8.238619
| 2.642064
| 1.788692
| 66.160921
| 0
| 0
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 0
| 13.847474
| 11.835812
| 12.841643
| 0
| 9.589074
| 11.814359
| 0
| 5.316789
| 5.41499
| 33.109939
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 11.814359
| 9.589074
| 5.41499
| 33.109939
| 0
| 0
| 0
| 0
| 46.17
| 0
| 9.589074
| 0
| 17.22935
| 12.841643
| 6.420822
| 0
| 0
| 13.847474
| 5.316789
| 0
| 0
| 0
| 21.832083
| 2.290903
| -0.097801
| -0.267407
| 0
| 1.843889
| 3.981667
| 0
| 0.75
| 11
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 1
| 1
| 1
| 0.8393
| 40.7817
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1(CC(=O)NC(=O)C1)C
|
2,309
| 13.281909
| 13.281909
| 0.247563
| -1.088127
| 0.600953
| 424.497
| 396.273
| 424.199822
| 164
| 0
| 0.323145
| -0.479914
| 0.479914
| 0.323145
| 1.16129
| 1.870968
| 2.580645
| 16.533938
| 10.019005
| 2.339834
| -2.270838
| 2.269275
| -2.526735
| 6.015779
| -0.14605
| 2.889648
| 1.794532
| 915.195492
| 22.216968
| 17.620914
| 17.620914
| 14.990402
| 10.569218
| 10.569218
| 7.533669
| 7.533669
| 5.380258
| 5.380258
| 3.87928
| 3.87928
| -3.19
| 9,162,357.452563
| 22.494206
| 10.723576
| 5.917224
| 181.564013
| 9.84339
| 12.586597
| 0
| 5.90718
| 0
| 11.938611
| 24.60031
| 0
| 0
| 0
| 48.530937
| 49.800294
| 5.687386
| 12.648723
| 24.227002
| 23.533177
| 0
| 5.316789
| 0
| 44.690705
| 18.051548
| 65.724207
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 48.187638
| 31.962118
| 0
| 30.892283
| 54.597304
| 0
| 0
| 0
| 95.94
| 30.567049
| 19.490139
| 0
| 12.514062
| 31.370673
| 11.126903
| 4.89991
| 19.056471
| 42.464569
| 5.316789
| 4.736863
| 5.233256
| 0
| 38.608265
| 12.529088
| 2.611334
| -1.838926
| 15.772865
| 2.187441
| 1.563344
| 0
| 0.375
| 31
| 2
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 2
| 7
| 9
| 0
| 0
| 0
| 3
| 2.5731
| 116.8595
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O
|
2,310
| 6.478251
| 6.478251
| 0.087466
| 0.087466
| 0.548229
| 289.463
| 258.215
| 289.240565
| 118
| 0
| 0.072226
| -0.374606
| 0.374606
| 0.072226
| 1
| 1.666667
| 2.285714
| 16.499588
| 9.868028
| 2.314027
| -2.334504
| 2.334309
| -2.353261
| 5.169907
| -0.058026
| 2.706636
| 1.957189
| 379.812644
| 14.968409
| 13.813281
| 13.813281
| 10.201907
| 8.528351
| 8.528351
| 6.764893
| 6.764893
| 4.541815
| 4.541815
| 3.382359
| 3.382359
| -0.86
| 65,792.911661
| 16.509479
| 8.550604
| 5.798643
| 130.043198
| 9.636773
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.015122
| 45.466017
| 13.027704
| 5.601051
| 4.736863
| 0
| 0
| 4.89991
| 0
| 56.967624
| 27.246982
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 37.747943
| 11.157685
| 0
| 50.509203
| 30.331835
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 5.601051
| 0
| 25.993282
| 44.088381
| 0
| 0
| 49.327089
| 4.736863
| 6.478251
| 0
| 2.23643
| 0
| 1.510623
| 0
| 10.879371
| 10.044925
| 2.00638
| 4.260687
| 0.684211
| 21
| 0
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 7
| 1
| 0
| 1
| 2
| 4.2904
| 89.702
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2
|
2,311
| 10.64695
| 10.64695
| 0.350862
| -1.016953
| 0.780756
| 282.299
| 268.187
| 282.100442
| 106
| 0
| 0.341292
| -0.478722
| 0.478722
| 0.341292
| 1.095238
| 1.809524
| 2.571429
| 16.509954
| 10.190818
| 2.120965
| -2.025593
| 2.248592
| -2.09939
| 5.845302
| -0.13887
| 2.845867
| 1.964853
| 765.547954
| 14.65649
| 11.268503
| 11.268503
| 10.237183
| 6.579112
| 6.579112
| 4.647963
| 4.647963
| 3.131602
| 3.131602
| 2.210536
| 2.210536
| -2.82
| 99,776.103456
| 13.176433
| 5.663674
| 2.863835
| 120.941523
| 9.84339
| 0
| 6.606882
| 5.879988
| 0
| 5.969305
| 4.681803
| 4.794537
| 0
| 5.098682
| 42.464569
| 17.696186
| 0
| 17.447681
| 14.637928
| 16.87223
| 0
| 9.780485
| 0
| 6.544756
| 6.606882
| 60.160755
| 0
| 5.879988
| 4.736863
| 0
| 5.879988
| 0
| 27.463199
| 11.339294
| 0
| 5.563451
| 54.597304
| 0
| 10.902925
| 0
| 64.35
| 12.576187
| 4.794537
| 0
| 0
| 12.424745
| 16.466376
| 0
| 0
| 59.279107
| 5.098682
| 9.84339
| 7.08887
| 0
| 10.64695
| 13.931493
| 2.039148
| -0.666091
| 17.580534
| 0
| 0.21243
| 0
| 0.125
| 21
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 5
| 5
| 0
| 0
| 0
| 3
| 2.548
| 78.4078
| 1
| 0
| 0
| 0
| 0
| 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
| 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
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
|
2,312
| 11.112714
| 11.112714
| 0.349468
| -0.731659
| 0.789695
| 223.228
| 210.124
| 223.084458
| 86
| 0
| 0.411974
| -0.448896
| 0.448896
| 0.411974
| 1.375
| 2.125
| 2.8125
| 16.738133
| 10.278048
| 2.339286
| -2.16062
| 2.450706
| -2.295993
| 5.715504
| -0.043828
| 2.528844
| 2.298083
| 427.992781
| 11.759149
| 9.365044
| 9.365044
| 7.515969
| 4.922886
| 4.922886
| 3.826883
| 3.826883
| 2.053162
| 2.053162
| 1.439362
| 1.439362
| -1.91
| 4,481.112002
| 10.602586
| 3.58876
| 1.884456
| 93.302303
| 19.527377
| 0
| 11.499024
| 11.536623
| 0
| 6.09324
| 0
| 4.794537
| 0
| 0
| 6.066367
| 12.132734
| 20.895146
| 0
| 19.005126
| 6.09324
| 0
| 5.316789
| 0
| 19.634586
| 7.047672
| 18.199101
| 0
| 17.248535
| 19.527377
| 4.794537
| 17.248535
| 0
| 18.928023
| 0
| 0
| 13.847474
| 18.199101
| 0
| 0
| 0
| 56.79
| 11.880351
| 4.794537
| 0
| 0
| 17.248535
| 0
| 7.047672
| 32.046576
| 0
| 5.316789
| 14.210589
| 16.104465
| 0
| 11.112714
| 2.367829
| 0
| 0.647904
| 5.15426
| -0.540087
| 3.57673
| 1.492851
| 0.363636
| 16
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 1
| 5
| 1
| 0
| 0
| 0
| 2
| 1.9121
| 56.8607
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
|
2,313
| 13.272466
| 13.272466
| 0.164484
| -5.039635
| 0.696165
| 421.422
| 407.31
| 421.037783
| 146
| 0
| 0.417299
| -0.367529
| 0.417299
| 0.367529
| 1.111111
| 1.740741
| 2.296296
| 32.2347
| 10.104121
| 2.400865
| -2.29034
| 2.392106
| -2.458434
| 7.899853
| -0.13944
| 2.520804
| 2.108091
| 1,085.280492
| 20.035169
| 13.486642
| 15.119636
| 12.376977
| 7.486224
| 10.515707
| 5.895229
| 9.107477
| 3.893015
| 6.355444
| 2.763647
| 4.925703
| -2.15
| 566,354.036431
| 19.607155
| 6.47622
| 4.07663
| 153.035266
| 5.316789
| 4.895483
| 0
| 20.046582
| 0
| 6.176299
| 0
| 21.974568
| 17.89334
| 0
| 30.331835
| 17.696186
| 6.420822
| 22.312097
| 30.006839
| 25.733969
| 0
| 4.722095
| 5.138974
| 28.553863
| 5.316789
| 53.591472
| 0
| 0
| 15.177857
| 18.858631
| 0
| 0
| 23.00137
| 32.643702
| 0
| 11.126903
| 52.255536
| 0
| 0
| 0
| 118.36
| 47.743075
| 30.006839
| 0
| 12.108208
| 12.132734
| 5.563451
| 0
| 30.331835
| 0
| 10.038883
| 5.138974
| 90.077155
| 0
| -1.924749
| 7.508344
| -1.139289
| 0
| 9.573067
| -5.785968
| 0
| -9.05856
| 0.2
| 27
| 4
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 3
| 12
| 3
| 0
| 0
| 0
| 3
| 1.6254
| 90.6954
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2
|
2,314
| 12.652558
| 12.652558
| 0.090084
| -0.524818
| 0.314142
| 409.486
| 382.27
| 409.200156
| 158
| 0
| 0.341781
| -0.457123
| 0.457123
| 0.341781
| 0.933333
| 1.6
| 2.3
| 16.548558
| 9.8188
| 2.283476
| -2.258524
| 2.306898
| -2.281771
| 5.93208
| -0.139822
| 2.771543
| 1.558433
| 886.331046
| 21.346724
| 16.828401
| 16.828401
| 14.524877
| 10.097985
| 10.097985
| 7.462191
| 7.462191
| 5.242425
| 5.242425
| 3.532085
| 3.532085
| -3.35
| 6,087,816.454883
| 21.361055
| 10.433313
| 6.072303
| 175.622268
| 20.941061
| 17.919845
| 5.959555
| 0
| 0
| 11.938611
| 9.786942
| 4.794537
| 0
| 0
| 42.464569
| 49.297378
| 6.544756
| 5.917906
| 19.0628
| 17.898165
| 0
| 0
| 28.295552
| 32.290168
| 6.544756
| 65.724207
| 0
| 5.749512
| 16.204198
| 0
| 5.749512
| 0
| 24.442922
| 16.138282
| 11.835812
| 41.604727
| 59.589708
| 0
| 0
| 0
| 117
| 5.969305
| 9.589074
| 0
| 35.766611
| 25.304306
| 18.405095
| 0
| 24.265468
| 30.331835
| 4.992405
| 20.941061
| 10.963333
| 0
| 29.233572
| 0
| 11.885995
| -0.358773
| 16.06277
| 3.141721
| 0.738049
| 0
| 0.347826
| 30
| 4
| 7
| 1
| 0
| 1
| 2
| 0
| 2
| 5
| 2
| 7
| 7
| 1
| 0
| 1
| 3
| 3.0288
| 113.7633
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3
|
2,315
| 5.40491
| 5.40491
| 0.877686
| 0.877686
| 0.0718
| 590.944
| 536.512
| 590.368819
| 226
| 0
| 0.122845
| -0.496426
| 0.496426
| 0.122845
| 0.475
| 0.85
| 1.25
| 33.114603
| 10.148928
| 2.014098
| -2.092592
| 2.193646
| -2.191447
| 8.762815
| 0.407113
| 2.9926
| 1.221411
| 789.670077
| 28.351032
| 24.979717
| 26.612711
| 19.846867
| 15.158996
| 17.64703
| 9.949625
| 12.651739
| 6.737839
| 9.146087
| 4.446762
| 6.344912
| -1.42
| 834,855,235.140154
| 34.779569
| 25.302536
| 17.405757
| 251.860061
| 30.74088
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 83.669285
| 63.995046
| 48.811636
| 14.219595
| 9.473726
| 21.587796
| 0
| 21.267154
| 0
| 64.456086
| 64.993841
| 59.65784
| 0
| 11.499024
| 30.74088
| 0
| 11.499024
| 21.587796
| 64.993841
| 13.089513
| 0
| 62.493476
| 48.530937
| 0
| 0
| 0
| 66.58
| 0
| 0
| 0
| 0
| 0
| 63.857075
| 73.999183
| 14.219595
| 45.853264
| 45.532623
| 9.473726
| 10.80982
| 0
| 0
| 14.245719
| 2.460847
| 4.305953
| 16.463007
| 10.2028
| 8.387652
| 7.457535
| 0.625
| 40
| 4
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 4
| 8
| 27
| 0
| 0
| 0
| 2
| 6.2646
| 176.9928
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 0
|
COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC2=CC=CC=C2OC
|
2,316
| 12.705307
| 12.705307
| 0.042675
| -4.335004
| 0.603307
| 351.368
| 331.208
| 351.144614
| 134
| 0
| 0.415919
| -0.460742
| 0.460742
| 0.415919
| 1.12
| 1.84
| 2.52
| 19.41318
| 10.040503
| 2.298489
| -2.150068
| 2.292136
| -2.313721
| 5.88743
| -0.137189
| 2.585892
| 1.740273
| 686.568602
| 18.286246
| 13.845213
| 13.845213
| 11.859192
| 7.977301
| 7.977301
| 5.759377
| 5.759377
| 3.633707
| 3.633707
| 2.406973
| 2.406973
| -2.34
| 317,630.329411
| 18.990978
| 8.667358
| 6.229319
| 144.364628
| 10.053652
| 6.606882
| 0
| 0
| 0
| 12.145604
| 0
| 4.794537
| 13.171245
| 0
| 36.398202
| 37.107112
| 12.586597
| 11.126903
| 22.702645
| 5.969305
| 0
| 5.316789
| 0
| 25.562698
| 13.151638
| 71.287658
| 0
| 0
| 5.316789
| 13.171245
| 0
| 0
| 25.162784
| 17.333983
| 0
| 28.408629
| 54.597304
| 0
| 0
| 0
| 38.33
| 17.709055
| 17.965782
| 0
| 12.648723
| 24.092481
| 12.132734
| 6.066367
| 30.331835
| 12.990104
| 5.316789
| 4.736863
| 43.25822
| 0
| 11.755307
| 3.137654
| 0.448713
| -0.395434
| 13.92698
| -3.880091
| 2.49865
| 0
| 0.315789
| 25
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 6
| 7
| 0
| 0
| 0
| 2
| 4.083
| 89.3372
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2
|
2,317
| 12.833244
| 12.833244
| 0.201433
| -4.908221
| 0.551413
| 335.282
| 319.154
| 335.109291
| 128
| 0
| 0.416414
| -0.360621
| 0.416414
| 0.360621
| 1.086957
| 1.565217
| 1.869565
| 19.413182
| 10.090868
| 2.383854
| -2.225409
| 2.426153
| -2.257708
| 5.759891
| -0.392596
| 2.45643
| 3.638722
| 569.61292
| 17.784093
| 12.591655
| 12.591655
| 10.628446
| 6.919433
| 6.919433
| 4.808306
| 4.808306
| 3.269934
| 3.269934
| 2.147199
| 2.147199
| -2.39
| 63,879.468015
| 18.65852
| 7.248426
| 4.29922
| 129.548389
| 4.89991
| 0
| 5.687386
| 0
| 11.374773
| 6.176299
| 20.228637
| 0
| 13.171245
| 0
| 13.344559
| 13.344559
| 25.222247
| 15.410074
| 23.017867
| 17.062159
| 0
| 0
| 0
| 32.865416
| 17.989423
| 37.924822
| 0
| 0
| 4.89991
| 30.233404
| 0
| 0
| 22.936135
| 6.176299
| 20.228637
| 32.252569
| 12.132734
| 0
| 0
| 0
| 89.52
| 32.961145
| 33.399882
| 0
| 18.776899
| 18.553556
| 6.420822
| 4.89991
| 6.923737
| 6.923737
| 0
| 0
| 38.499732
| 0
| 21.635488
| 22.317751
| -3.621203
| 0
| 0.688371
| -3.573002
| 3.96953
| 0
| 0.538462
| 23
| 0
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 0
| 10
| 7
| 0
| 0
| 0
| 1
| 4.1482
| 77.5478
| 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
| 3
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
|
2,318
| 12.66801
| 12.66801
| 0.004369
| -4.674083
| 0.351243
| 466.456
| 443.272
| 466.107592
| 166
| 0
| 0.469087
| -0.383303
| 0.469087
| 0.383303
| 1.322581
| 2
| 2.580645
| 32.16664
| 10.221531
| 2.195997
| -2.219533
| 2.372517
| -2.21879
| 8.169671
| -0.116482
| 2.71474
| 2.301913
| 1,011.712521
| 23.018297
| 16.964646
| 18.675569
| 14.602374
| 9.074092
| 11.420885
| 6.398937
| 8.706004
| 4.13474
| 5.820696
| 2.520989
| 3.778192
| -2.56
| 4,414,775.361502
| 24.707124
| 11.170369
| 7.890944
| 183.320171
| 20.4204
| 11.642267
| 0
| 11.525372
| 0
| 7.822697
| 14.112822
| 14.533005
| 0
| 0
| 30.331835
| 25.609359
| 34.346744
| 13.151638
| 28.464693
| 36.927817
| 0
| 14.867867
| 0
| 26.813052
| 12.340549
| 64.082162
| 0
| 0
| 5.733667
| 5.817863
| 0
| 19.584582
| 42.786944
| 20.428089
| 6.923737
| 35.090403
| 47.130855
| 0
| 0
| 0
| 155.94
| 7.822697
| 14.154123
| 0
| 30.5056
| 33.963579
| 11.761885
| 11.096753
| 44.17931
| 0
| 14.491704
| 15.520491
| 15.532757
| 0.862099
| 52.216151
| -0.282258
| 7.287859
| 0.719447
| 8.517537
| 2.093954
| 3.032091
| -4.674083
| 0.263158
| 31
| 4
| 10
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 3
| 12
| 10
| 0
| 0
| 0
| 2
| 2.63012
| 116.465
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C
|
2,319
| 12.937523
| 12.937523
| 0.121657
| -1.731783
| 0.089018
| 598.822
| 540.358
| 598.419317
| 244
| 0
| 0.30562
| -0.460471
| 0.460471
| 0.30562
| 0.928571
| 1.5
| 2.047619
| 16.544304
| 9.999486
| 2.380894
| -2.283582
| 2.178771
| -2.551148
| 5.894453
| -0.151362
| 3.07349
| 2.469158
| 805.385147
| 31.492989
| 26.63285
| 26.63285
| 20.009345
| 16.013925
| 16.013925
| 12.011684
| 12.011684
| 7.743731
| 7.743731
| 5.123667
| 5.123667
| -2.01
| 669,988,968.773691
| 38.015006
| 21.643216
| 14.937612
| 252.761076
| 35.010006
| 30.457706
| 6.103966
| 5.90718
| 5.90718
| 5.969305
| 14.383612
| 0
| 0
| 0
| 97.131468
| 25.180371
| 20.578291
| 6.544756
| 39.17692
| 17.783665
| 0
| 10.216698
| 5.917906
| 147.224387
| 20.702226
| 12.15204
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 95.267055
| 23.857337
| 5.917906
| 110.662714
| 12.15204
| 0
| 0
| 0
| 145.63
| 42.468852
| 29.703194
| 0
| 30.759969
| 12.841643
| 19.262465
| 69.4523
| 13.123692
| 13.847474
| 12.240526
| 9.473726
| 10.781893
| 0
| 39.729117
| 33.614372
| 0
| -1.294341
| -0.911482
| 10.398449
| 6.233653
| 2.781673
| 0.84375
| 42
| 4
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 8
| 4
| 10
| 21
| 0
| 1
| 1
| 1
| 3.6462
| 162.5551
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 9
| 0
|
CCCCCCCCCCCCCC(=O)OC1CCC(C(=O)N(C1)C)NC(=O)C(C(C(C(C=CC(C)C)O)O)O)OC
|
2,320
| 12.367058
| 12.367058
| 0.105781
| -1.702554
| 0.27057
| 374.434
| 344.194
| 374.205301
| 150
| 0
| 0.252086
| -0.391293
| 0.391293
| 0.252086
| 1.230769
| 1.884615
| 2.461538
| 16.499089
| 9.999796
| 2.367439
| -2.277245
| 2.120827
| -2.549987
| 5.893831
| -0.15037
| 2.745668
| 2.726376
| 497.503062
| 19.853007
| 15.331072
| 15.331072
| 12.16681
| 8.684019
| 8.684019
| 6.794497
| 6.794497
| 4.149005
| 4.149005
| 2.557952
| 2.557952
| -1.52
| 327,969.998336
| 22.52085
| 10.585706
| 6.654426
| 152.596139
| 35.79655
| 24.35374
| 6.103966
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 0
| 25.999515
| 18.759549
| 13.654554
| 6.103966
| 34.752047
| 11.814359
| 0
| 10.633577
| 5.917906
| 63.25079
| 13.654554
| 12.15204
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 82.456696
| 14.325937
| 5.917906
| 26.689118
| 12.15204
| 0
| 0
| 0
| 148.35
| 48.376032
| 30.015184
| 0
| 18.883484
| 6.420822
| 0
| 13.185818
| 6.07602
| 13.847474
| 10.633577
| 4.736863
| 4.961604
| 0
| 24.295473
| 44.699128
| 0
| -1.101912
| -0.882034
| -3.347648
| 3.868006
| 1.17405
| 0.764706
| 26
| 6
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 9
| 8
| 0
| 1
| 1
| 1
| -1.948
| 92.9766
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O
|
2,321
| 12.482988
| 12.482988
| 0.138058
| -1.702766
| 0.315393
| 388.461
| 356.205
| 388.220951
| 156
| 0
| 0.252086
| -0.391283
| 0.391283
| 0.252086
| 1.222222
| 1.851852
| 2.407407
| 16.4991
| 9.999614
| 2.3746
| -2.283591
| 2.141123
| -2.551075
| 5.89363
| -0.151196
| 2.72091
| 2.783453
| 525.839528
| 20.72325
| 16.278286
| 16.278286
| 12.577494
| 9.067513
| 9.067513
| 7.268106
| 7.268106
| 4.479527
| 4.479527
| 2.86627
| 2.86627
| -1.52
| 473,884.639475
| 23.519246
| 10.721125
| 6.855435
| 159.171053
| 35.379671
| 24.35374
| 6.103966
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 0
| 0
| 25.999515
| 18.759549
| 20.702226
| 6.103966
| 34.752047
| 11.814359
| 0
| 10.216698
| 5.917906
| 63.25079
| 20.702226
| 12.15204
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 94.404277
| 14.325937
| 5.917906
| 26.689118
| 12.15204
| 0
| 0
| 0
| 139.56
| 42.468852
| 30.015184
| 0
| 24.790664
| 6.420822
| 0
| 25.133399
| 6.07602
| 13.847474
| 5.316789
| 4.736863
| 4.995246
| 0
| 26.108985
| 42.58437
| 0
| -1.003681
| -0.868145
| -3.302968
| 3.943368
| 2.709492
| 0.777778
| 27
| 5
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 5
| 9
| 8
| 0
| 1
| 1
| 1
| -1.6058
| 97.6039
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)C=CC(C(C(C(C(=O)NC1CCC(CN(C1=O)C)O)OC)O)O)O
|
2,322
| 13.66022
| 13.66022
| 0.132309
| -0.870266
| 0.338481
| 505.571
| 474.323
| 505.221286
| 194
| 0
| 0.336574
| -0.46558
| 0.46558
| 0.336574
| 1.054054
| 1.756757
| 2.432432
| 16.62853
| 9.799637
| 2.389627
| -2.3422
| 2.400439
| -2.409627
| 5.995305
| -0.384484
| 2.88274
| 1.612694
| 1,253.573617
| 26.526369
| 21.230304
| 21.230304
| 17.778096
| 12.266012
| 12.266012
| 9.3693
| 9.3693
| 6.784933
| 6.784933
| 5.105766
| 5.105766
| -3.98
| 172,589,429.18366
| 26.093498
| 11.385818
| 5.885705
| 215.449509
| 14.790515
| 6.103966
| 0
| 0
| 5.687386
| 11.938611
| 15.014228
| 9.589074
| 0
| 0
| 42.464569
| 44.360777
| 36.616326
| 29.097224
| 23.986111
| 17.625997
| 0
| 10.216698
| 0
| 45.255746
| 20.19931
| 98.378813
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 48.065108
| 25.607557
| 10.114318
| 43.733927
| 77.137591
| 0
| 0
| 0
| 111.01
| 22.779828
| 19.703393
| 0
| 22.937562
| 23.502287
| 25.931156
| 24.805983
| 25.980209
| 18.199101
| 22.349432
| 9.473726
| 11.029925
| 0
| 39.703265
| 14.561899
| 3.010258
| -2.043434
| 16.104106
| 1.308603
| 5.728513
| 1.263531
| 0.357143
| 37
| 1
| 9
| 0
| 2
| 2
| 2
| 0
| 2
| 8
| 1
| 9
| 7
| 0
| 1
| 1
| 4
| 4.2104
| 137.2221
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 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
|
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
|
2,323
| 6.00564
| 6.00564
| 0.167313
| 0.167313
| 0.728763
| 361.463
| 338.279
| 361.134779
| 134
| 0
| 0.203076
| -0.492715
| 0.492715
| 0.203076
| 1.08
| 1.84
| 2.6
| 32.166537
| 10.267372
| 2.189828
| -2.253595
| 2.364871
| -2.362932
| 7.990854
| 0.205483
| 2.670628
| 1.42853
| 672.624352
| 17.484917
| 14.488471
| 15.304967
| 12.313193
| 8.24514
| 9.230739
| 5.541842
| 6.603677
| 3.84738
| 5.034103
| 2.611423
| 3.595972
| -2.05
| 678,900.364903
| 17.762768
| 8.873434
| 4.52275
| 152.164414
| 24.26424
| 18.46036
| 11.499024
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 18.199101
| 24.265468
| 23.73785
| 14.219595
| 18.947452
| 11.761885
| 0
| 5.316789
| 0
| 10.99945
| 39.668843
| 42.464569
| 0
| 22.998047
| 24.26424
| 0
| 22.998047
| 11.761885
| 45.77281
| 0
| 0
| 0
| 47.360053
| 0
| 0
| 0
| 48.95
| 0
| 0
| 0
| 6.103966
| 30.400174
| 18.047122
| 4.895483
| 14.219595
| 48.160087
| 11.383156
| 18.947452
| 22.493131
| 1.838025
| 1.213288
| 3.386157
| 0
| 3.893308
| 13.744968
| 0.167313
| 2.022136
| 3.241674
| 0.368421
| 25
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 1
| 6
| 8
| 0
| 0
| 0
| 3
| 3.2255
| 99.4927
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2
|
2,324
| 6.182701
| 6.182701
| 0.486186
| 0.486186
| 0.77705
| 309.453
| 282.237
| 309.209264
| 122
| 0
| 0.122402
| -0.491675
| 0.491675
| 0.122402
| 0.913043
| 1.608696
| 2.391304
| 16.478929
| 10.04179
| 2.170496
| -2.318376
| 2.220827
| -2.402762
| 5.370517
| 0.124468
| 2.622046
| 1.610252
| 589.800382
| 15.907567
| 14.078712
| 14.078712
| 11.3265
| 8.814193
| 8.814193
| 6.526752
| 6.526752
| 4.704049
| 4.704049
| 3.281389
| 3.281389
| -1.8
| 276,762.168698
| 16.07173
| 8.164695
| 4.585296
| 139.640524
| 4.736863
| 12.356394
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 54.951758
| 50.048163
| 12.462662
| 0
| 4.736863
| 0
| 0
| 4.89991
| 0
| 38.648865
| 19.696395
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.638145
| 6.420822
| 0
| 37.313105
| 54.597304
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 0
| 6.041841
| 18.777215
| 43.478881
| 0
| 0
| 66.420951
| 4.736863
| 6.182701
| 0
| 2.558838
| 0
| 2.594605
| 1.027975
| 19.518548
| 4.961273
| 5.489395
| 0
| 0.428571
| 23
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 6
| 0
| 1
| 1
| 3
| 4.5306
| 96.071
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
|
2,325
| 11.159768
| 11.159768
| 0.003534
| -1.042299
| 0.244008
| 257.246
| 242.126
| 257.101171
| 100
| 0
| 0.252868
| -0.504161
| 0.504161
| 0.252868
| 1.277778
| 1.944444
| 2.555556
| 16.328392
| 10.150863
| 2.127914
| -2.117521
| 2.361953
| -2.479278
| 5.805744
| -0.123718
| 2.371363
| 2.548569
| 437.766483
| 13.706742
| 9.420717
| 9.420717
| 8.468433
| 5.089219
| 5.089219
| 3.572897
| 3.572897
| 2.237368
| 2.237368
| 1.15558
| 1.15558
| -2.03
| 8,539.278535
| 14.032617
| 6.052775
| 3.230833
| 102.63938
| 26.159777
| 6.041841
| 11.499024
| 5.749512
| 5.90718
| 0
| 10.220329
| 5.425791
| 0
| 0
| 6.066367
| 6.066367
| 12.108208
| 6.606882
| 25.220647
| 5.90718
| 0
| 10.851583
| 5.733667
| 12.586597
| 6.606882
| 17.696186
| 0
| 17.248535
| 16.58525
| 0
| 17.248535
| 0
| 38.982012
| 11.339294
| 0
| 5.563451
| 12.132734
| 0
| 0
| 0
| 148.07
| 35.804438
| 15.007592
| 0
| 12.108208
| 0
| 0
| 12.132734
| 0
| 0
| 10.851583
| 15.946722
| 0
| 0
| 11.159768
| 36.441903
| 10.1869
| -2.168083
| 1.529985
| 0
| -0.483807
| 0
| 0.3
| 18
| 8
| 8
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 7
| 8
| 5
| 0
| 0
| 0
| 1
| -1.7562
| 61.48
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O
|
2,326
| 11.980579
| 11.980579
| 0.337407
| -3.751597
| 0.801889
| 240.284
| 228.188
| 240.056863
| 86
| 0
| 0.326196
| -0.267833
| 0.326196
| 0.267833
| 1.25
| 1.875
| 2.5
| 32.238777
| 10.139208
| 2.363223
| -2.30929
| 2.266358
| -2.477536
| 7.906996
| 0.083395
| 2.149262
| 2.606556
| 536.750053
| 11.922285
| 8.966958
| 9.783455
| 7.432358
| 4.888012
| 6.328076
| 3.847409
| 5.395058
| 2.32454
| 3.907767
| 1.686658
| 3.112648
| -1.56
| 3,385.087507
| 10.941356
| 3.482071
| 1.547073
| 94.252712
| 0
| 0
| 0
| 0
| 5.90718
| 10.209329
| 9.516632
| 4.305216
| 8.417797
| 0
| 12.132734
| 25.980209
| 6.041841
| 11.250838
| 13.212334
| 21.803895
| 0
| 4.305216
| 0
| 19.889315
| 4.722095
| 29.82892
| 0
| 0
| 4.722095
| 5.687386
| 0
| 0
| 24.672034
| 10.209329
| 0
| 24.205463
| 24.265468
| 0
| 0
| 0
| 66.48
| 22.15835
| 13.212334
| 0
| 0
| 11.250838
| 4.305216
| 0
| 38.112943
| 0
| 4.722095
| 0
| 26.8126
| 0
| 11.980579
| 0
| 0.717986
| -0.482083
| 6.156914
| 0
| 3.315602
| -3.751597
| 0.3
| 16
| 1
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 6
| 1
| 0
| 0
| 0
| 2
| 1.2075
| 60.29
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
|
2,327
| 12.87801
| 12.87801
| 0.102799
| -1.061845
| 0.483023
| 404.422
| 384.262
| 404.137222
| 152
| 0
| 0.335181
| -0.507967
| 0.507967
| 0.335181
| 0.8
| 1.433333
| 2.033333
| 16.365667
| 10.038572
| 2.22087
| -2.18825
| 2.141874
| -2.448395
| 6.010991
| -0.117515
| 2.753402
| 1.775757
| 1,031.453321
| 21.509861
| 15.909183
| 15.909183
| 14.418724
| 9.202156
| 9.202156
| 6.634398
| 6.634398
| 4.433348
| 4.433348
| 2.833627
| 2.833627
| -4.13
| 5,403,716.20072
| 20.600325
| 9.378892
| 5.448261
| 172.54306
| 20.846632
| 11.791353
| 0
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 30.331835
| 54.094388
| 17.671659
| 5.563451
| 24.596666
| 23.471051
| 0
| 5.316789
| 0
| 12.462662
| 5.316789
| 95.553126
| 0
| 5.749512
| 10.633577
| 5.687386
| 5.749512
| 0
| 34.03856
| 11.215359
| 0
| 26.279429
| 78.862772
| 0
| 0
| 0
| 115.73
| 23.825506
| 19.490139
| 0
| 17.733785
| 11.250838
| 5.563451
| 36.398202
| 42.464569
| 0
| 10.633577
| 5.106527
| 0
| 0
| 36.430744
| 23.882805
| 1.689855
| -1.800014
| 19.75703
| 0.206246
| 0
| 0
| 0.086957
| 30
| 4
| 7
| 0
| 0
| 0
| 3
| 0
| 3
| 4
| 4
| 7
| 7
| 0
| 0
| 0
| 3
| 3.0702
| 111.538
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O
|
2,328
| 2.364387
| 2.364387
| 1.112542
| 1.112542
| 0.268521
| 318.569
| 278.249
| 318.315527
| 132
| 0
| 0.103947
| -0.32473
| 0.32473
| 0.103947
| 0.652174
| 1.130435
| 1.652174
| 15.298187
| 10.055431
| 2.14281
| -2.295949
| 2.137421
| -2.389963
| 5.128221
| -0.903413
| 2.528643
| 1.953129
| 368.818947
| 16.805272
| 16.026353
| 16.026353
| 11.138958
| 9.998226
| 9.998226
| 7.838585
| 7.838585
| 4.820425
| 4.820425
| 3.360773
| 3.360773
| -0.82
| 115,639.882595
| 20.225086
| 12.584298
| 11.367995
| 145.240282
| 4.483031
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 95.042967
| 12.841643
| 5.563451
| 20.6401
| 4.483031
| 0
| 0
| 0
| 0
| 84.097531
| 20.6401
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 25.123131
| 6.544756
| 0
| 83.116227
| 30.331835
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.027787
| 82.737246
| 0
| 0
| 51.350917
| 0
| 1.112542
| 0
| 0
| 0
| 1.458864
| 0
| 10.906257
| 15.719787
| 4.740443
| 4.728774
| 0.727273
| 23
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 14
| 0
| 0
| 0
| 1
| 6.574
| 103.5824
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 9
| 0
|
CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
|
2,329
| 10.423148
| 10.423148
| 0.379074
| -0.379074
| 0.585937
| 121.139
| 114.083
| 121.052764
| 46
| 0
| 0.248195
| -0.3656
| 0.3656
| 0.248195
| 1.222222
| 1.777778
| 2.111111
| 16.146256
| 10.203416
| 1.932353
| -1.889749
| 1.942031
| -2.094426
| 5.920744
| 0.100007
| 1.900373
| 2.981455
| 205.415953
| 6.690234
| 4.87235
| 4.87235
| 4.30453
| 2.653483
| 2.653483
| 1.730276
| 1.730276
| 1.058307
| 1.058307
| 0.602419
| 0.602419
| -1.31
| 129.225339
| 5.820039
| 2.306764
| 1.287705
| 53.297758
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 12.132734
| 5.563451
| 0
| 4.794537
| 5.90718
| 0
| 0
| 5.733667
| 0
| 0
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 10.357989
| 30.331835
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 5.563451
| 0
| 0
| 24.265468
| 6.066367
| 0
| 5.733667
| 0
| 0
| 10.423148
| 0
| 5.528056
| -0.379074
| 8.761204
| 0
| 0
| 0
| 0
| 9
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0.7855
| 34.9599
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(=O)N
|
2,330
| 7.013148
| 7.013148
| 0.120926
| 0.120926
| 0.420789
| 120.155
| 112.091
| 120.068748
| 46
| 0
| 0.122273
| -0.383682
| 0.383682
| 0.122273
| 1.222222
| 1.777778
| 2.111111
| 14.689705
| 10.19668
| 1.88747
| -1.92508
| 1.941542
| -2.095572
| 5.942435
| 1.424796
| 1.900373
| 2.981455
| 203.415953
| 6.690234
| 4.964102
| 4.964102
| 4.30453
| 2.699359
| 2.699359
| 1.779701
| 1.779701
| 1.084793
| 1.084793
| 0.617711
| 0.617711
| -1.31
| 129.225339
| 5.820039
| 2.306764
| 1.287705
| 53.821587
| 5.733667
| 5.83562
| 0
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 30.331835
| 0
| 5.563451
| 0
| 0
| 5.83562
| 5.409284
| 0
| 5.733667
| 0
| 0
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.83562
| 0
| 5.409284
| 5.563451
| 30.331835
| 0
| 0
| 0
| 49.87
| 0
| 0
| 0
| 5.83562
| 0
| 5.563451
| 0
| 0
| 30.331835
| 0
| 11.142951
| 0
| 0
| 0
| 7.013148
| 5.9725
| 0.120926
| 9.226759
| 0
| 0
| 0
| 0
| 9
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0.97067
| 37.4581
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(=N)N
|
2,331
| 12.93356
| 12.93356
| 0.073441
| -0.122037
| 0.568938
| 424.088
| 411.992
| 421.915318
| 112
| 0
| 0.196755
| -0.505581
| 0.505581
| 0.196755
| 1.181818
| 1.818182
| 2.454545
| 79.919764
| 9.991271
| 2.218036
| -2.056716
| 2.352917
| -2.034164
| 9.108923
| 0.10334
| 2.894291
| 2.207612
| 857.73659
| 15.853007
| 11.690848
| 14.862841
| 10.524076
| 6.756655
| 8.342651
| 4.867574
| 6.576248
| 3.495653
| 4.70463
| 2.434972
| 3.621429
| -1.59
| 129,479.005378
| 15.31124
| 5.893593
| 2.482627
| 143.750169
| 9.523678
| 17.092779
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 25.122838
| 50.058989
| 17.370497
| 14.508891
| 14.318216
| 48.612377
| 0
| 0
| 0
| 13.344559
| 0
| 62.230792
| 0
| 5.749512
| 0
| 0
| 5.749512
| 31.859888
| 10.889772
| 6.420822
| 0
| 28.605425
| 49.760792
| 0
| 10.969244
| 0
| 50.44
| 0
| 9.901065
| 0
| 11.532757
| 37.836431
| 5.386224
| 0
| 12.132734
| 31.189205
| 31.859888
| 4.417151
| 6.718686
| 6.516306
| 12.93356
| 10.601932
| 1.77778
| 0.624108
| 10.737029
| 0.635095
| 1.955504
| 0
| 0.117647
| 22
| 1
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 5
| 3
| 0
| 0
| 0
| 3
| 5.4568
| 92.5313
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
|
2,332
| 11.222322
| 11.222322
| 1.657593
| -2.257649
| 0.397425
| 342.168
| 336.12
| 341.985926
| 126
| 0
| 0.337014
| -0.477601
| 0.477601
| 0.337014
| 0.333333
| 0.416667
| 0.458333
| 16.390287
| 9.856455
| 2.399145
| -2.153318
| 2.296134
| -2.274047
| 6.223751
| 0.059189
| 2.421327
| 4.503215
| 632.87431
| 18.928203
| 11.132771
| 11.132771
| 10.928203
| 5.566386
| 5.566386
| 4.080915
| 4.080915
| 2.783193
| 2.783193
| 2.033193
| 2.033193
| -3.96
| 78,693.142131
| 18.0899
| 6.03608
| 2.70073
| 129.355591
| 30.639164
| 0
| 0
| 0
| 0
| 35.815832
| 0
| 28.767223
| 0
| 0
| 0
| 0
| 0
| 33.380709
| 59.406387
| 35.815832
| 0
| 0
| 0
| 0
| 0
| 33.380709
| 0
| 0
| 0
| 0
| 0
| 0
| 66.454996
| 0
| 0
| 62.147932
| 0
| 0
| 0
| 0
| 223.8
| 69.196541
| 28.767223
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.639164
| 0
| 0
| 67.333931
| 54.15752
| -9.945556
| -13.545896
| 0
| 0
| 0
| 0
| 0
| 24
| 6
| 12
| 0
| 0
| 0
| 1
| 0
| 1
| 6
| 6
| 12
| 6
| 0
| 0
| 0
| 1
| -0.1242
| 68.1978
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 6
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
|
2,333
| 5.872316
| 5.872316
| 0.157435
| 0.157435
| 0.329201
| 412.638
| 370.302
| 412.321006
| 166
| 0
| 0.118939
| -0.491196
| 0.491196
| 0.118939
| 0.766667
| 1.4
| 2
| 16.523102
| 9.72205
| 2.266422
| -2.326429
| 2.36149
| -2.411501
| 5.313847
| -0.903533
| 2.632686
| 1.681393
| 742.682575
| 22.252866
| 20.202503
| 20.202503
| 13.968875
| 11.139743
| 11.139743
| 10.909583
| 10.909583
| 5.398844
| 5.398844
| 4.219136
| 4.219136
| -1.84
| 2,182,770.620107
| 24.429644
| 10.456926
| 8.889885
| 184.159525
| 13.956757
| 25.445907
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 77.083255
| 34.946988
| 5.563451
| 27.309108
| 13.956757
| 0
| 0
| 0
| 5.41499
| 52.999254
| 40.460746
| 65.724207
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 44.943777
| 16.69661
| 5.41499
| 52.166411
| 54.597304
| 0
| 0
| 0
| 18.46
| 0
| 0
| 0
| 5.41499
| 18.628754
| 36.349759
| 11.126903
| 0
| 0
| 103.311334
| 9.473726
| 12.606841
| 0
| 0
| 0
| 3.189007
| 0.911201
| 19.194586
| 1.146005
| 15.461155
| 4.491204
| 0.555556
| 30
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 3
| 11
| 0
| 0
| 0
| 2
| 6.0724
| 126.9754
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
|
2,334
| 2.309074
| 2.309074
| 1.317945
| 1.317945
| 0.243454
| 252.316
| 240.22
| 252.0939
| 92
| 0
| -0.002035
| -0.061629
| 0.061629
| 0.002035
| 0.4
| 1.1
| 2
| 14.126846
| 9.910302
| 2.094115
| -2.122889
| 2.375277
| -1.846006
| 6.282882
| 1.782678
| 2.518598
| 2.23084
| 1,069.721887
| 13.104084
| 10.928203
| 10.928203
| 9.915816
| 6.970085
| 6.970085
| 5.453739
| 5.453739
| 4.370904
| 4.370904
| 3.489494
| 3.489494
| -2.6
| 105,539.337258
| 10.219023
| 3.486522
| 1.163009
| 116.137086
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.730038
| 49.156161
| 0
| 0
| 0
| 43.089794
| 0
| 0
| 0
| 0
| 0
| 72.796405
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 72.796405
| 0
| 43.089794
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.089794
| 0
| 0
| 72.796405
| 0
| 0
| 0
| 0
| 10.820694
| 0
| 0
| 26.512639
| 0
| 0
| 0
| 0
| 20
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5.7372
| 87.652
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 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
|
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
|
2,335
| 11.092937
| 11.092937
| 0.30787
| -0.30787
| 0.532618
| 165.192
| 154.104
| 165.078979
| 64
| 0
| 0.33761
| -0.462391
| 0.462391
| 0.33761
| 1.416667
| 2
| 2.5
| 16.532108
| 10.188647
| 2.032888
| -2.002661
| 2.058164
| -2.036758
| 5.891965
| 0.052619
| 2.057934
| 2.753743
| 266.361954
| 8.974691
| 6.910355
| 6.910355
| 5.736382
| 3.764073
| 3.764073
| 2.342479
| 2.342479
| 1.421818
| 1.421818
| 0.83363
| 0.83363
| -1.51
| 535.062808
| 8.585329
| 3.758873
| 1.985036
| 71.141187
| 10.47053
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 31.189205
| 5.687386
| 12.170333
| 9.5314
| 11.656692
| 0
| 0
| 0
| 6.923737
| 12.340549
| 29.82892
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 12.576187
| 4.736863
| 0
| 17.281726
| 24.265468
| 0
| 0
| 0
| 52.32
| 0
| 4.794537
| 0
| 5.969305
| 17.85772
| 0
| 0
| 31.189205
| 0
| 0
| 10.47053
| 4.788037
| 0
| 11.092937
| 0
| 6.623751
| -0.30787
| 6.638056
| 0
| 2.16509
| 0
| 0.222222
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1.4455
| 46.8109
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1=CC=C(C=C1)N
|
2,336
| 12.392495
| 12.392495
| 0.09171
| -0.841785
| 0.267153
| 379.461
| 350.229
| 379.221954
| 150
| 0
| 0.407621
| -0.444676
| 0.444676
| 0.407621
| 1.111111
| 1.777778
| 2.37037
| 16.547523
| 10.102352
| 2.232096
| -2.203357
| 2.029929
| -2.507503
| 5.904422
| -0.127478
| 2.624635
| 2.57786
| 609.029363
| 20.23384
| 15.734923
| 15.734923
| 12.790601
| 8.818603
| 8.818603
| 6.221717
| 6.221717
| 3.839497
| 3.839497
| 2.166379
| 2.166379
| -2.49
| 592,904.935594
| 22.5508
| 11.997944
| 9.686895
| 158.738188
| 26.837775
| 18.938433
| 5.783245
| 5.90718
| 0
| 6.09324
| 14.905863
| 4.794537
| 0
| 0
| 30.331835
| 38.797326
| 0
| 6.041841
| 19.120475
| 17.783665
| 0
| 15.950366
| 11.467335
| 51.669392
| 6.544756
| 35.895287
| 0
| 0
| 27.417701
| 4.794537
| 0
| 0
| 42.701813
| 20.932819
| 0
| 32.252569
| 30.331835
| 0
| 0
| 0
| 148.57
| 30.373812
| 14.383612
| 0
| 12.390127
| 19.3864
| 5.563451
| 6.923737
| 6.923737
| 30.331835
| 15.950366
| 16.204198
| 5.153087
| 0
| 35.802587
| 7.948918
| 11.641319
| -0.628765
| 7.710849
| -0.496022
| 3.534694
| 0
| 0.5
| 27
| 7
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 5
| 9
| 11
| 0
| 0
| 0
| 1
| -0.0541
| 101.2359
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C(=O)C)NC(=O)C(CCCNC(N)N)NC(=O)OCC1=CC=CC=C1
|
2,337
| 12.556136
| 12.556136
| 0.073483
| -0.935541
| 0.64787
| 384.432
| 360.24
| 384.168522
| 148
| 0
| 0.407632
| -0.507967
| 0.507967
| 0.407632
| 0.964286
| 1.607143
| 2.214286
| 16.54754
| 10.04492
| 2.240106
| -2.202143
| 2.117014
| -2.510778
| 5.906829
| -0.127333
| 2.6781
| 2.029027
| 805.305472
| 20.518297
| 15.845273
| 15.845273
| 13.346244
| 8.908235
| 8.908235
| 6.470153
| 6.470153
| 4.166048
| 4.166048
| 2.399663
| 2.399663
| -3.35
| 1,388,626.830591
| 20.955811
| 10.105576
| 6.753014
| 163.265046
| 20.476968
| 18.398235
| 5.783245
| 5.90718
| 0
| 6.09324
| 9.589074
| 4.794537
| 0
| 0
| 42.464569
| 37.107112
| 6.420822
| 6.041841
| 24.227002
| 17.783665
| 0
| 10.633577
| 0
| 38.95886
| 0
| 65.724207
| 0
| 5.749512
| 10.633577
| 4.794537
| 5.749512
| 0
| 34.973874
| 27.353641
| 0
| 24.974377
| 54.597304
| 0
| 0
| 0
| 104.73
| 24.084101
| 19.490139
| 0
| 24.56046
| 0
| 11.126903
| 19.056471
| 19.056471
| 30.331835
| 10.633577
| 4.736863
| 5.181
| 0
| 36.155732
| 14.526633
| 1.554792
| -0.582401
| 13.865958
| -0.55997
| 3.024922
| 0
| 0.285714
| 28
| 3
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 3
| 7
| 8
| 0
| 0
| 0
| 2
| 2.3234
| 103.6472
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
|
2,338
| 12.167564
| 12.167564
| 0.032571
| -0.876795
| 0.859152
| 289.331
| 270.179
| 289.131408
| 112
| 0
| 0.337922
| -0.48088
| 0.48088
| 0.337922
| 1.238095
| 1.952381
| 2.619048
| 16.545823
| 9.87407
| 2.500236
| -2.397656
| 2.394017
| -2.52811
| 5.893037
| -0.151778
| 2.718936
| 1.777543
| 544.467775
| 14.982763
| 11.936645
| 11.936645
| 10.075387
| 7.284311
| 7.284311
| 5.873499
| 5.873499
| 4.767264
| 4.767264
| 3.645532
| 3.645532
| -1.88
| 76,739.243853
| 14.073964
| 5.483862
| 2.532391
| 123.059819
| 9.84339
| 12.021872
| 0
| 0
| 0
| 11.938611
| 9.694447
| 4.794537
| 0
| 0
| 18.199101
| 32.022049
| 18.504503
| 5.563451
| 19.432465
| 11.938611
| 0
| 4.89991
| 5.917906
| 37.450113
| 7.047672
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 47.180368
| 9.5314
| 5.917906
| 29.620454
| 30.331835
| 0
| 0
| 0
| 66.84
| 23.960483
| 14.695602
| 0
| 6.041841
| 18.026114
| 12.841643
| 0
| 24.265468
| 13.114039
| 4.89991
| 4.736863
| 5.534028
| 0
| 25.896339
| 9.511978
| 0.465661
| -1.948818
| 9.011495
| 1.896866
| 0
| 1.965784
| 0.5
| 21
| 1
| 5
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 1
| 5
| 3
| 0
| 2
| 2
| 3
| 1.7793
| 75.9613
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
|
2,339
| 2.405093
| 2.405093
| 0.548709
| 0.548709
| 0.767813
| 239.362
| 218.194
| 239.1674
| 94
| 0
| 0.023314
| -0.299112
| 0.299112
| 0.023314
| 0.833333
| 1.333333
| 1.888889
| 15.114186
| 10.058584
| 2.094738
| -2.244914
| 2.10325
| -2.29846
| 5.166308
| 0.247847
| 2.407027
| 1.91016
| 404.051013
| 12.794682
| 11.21228
| 11.21228
| 8.75402
| 6.535713
| 6.535713
| 4.939457
| 4.939457
| 3.401185
| 3.401185
| 2.138282
| 2.138282
| -1.6
| 15,790.096734
| 12.846558
| 6.364286
| 3.709917
| 110.073042
| 0
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 60.663671
| 31.519134
| 12.586597
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 25.931156
| 7.047672
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 17.989423
| 12.965578
| 0
| 18.05064
| 60.663671
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 6.041841
| 12.965578
| 11.126903
| 0
| 0
| 79.53499
| 0
| 0
| 0
| 2.405093
| 0
| 2.782244
| 0
| 21.886512
| 1.101363
| 3.296409
| 2.195046
| 0.294118
| 18
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 1
| 5
| 0
| 0
| 0
| 2
| 3.7496
| 77.517
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2
|
2,340
| 13.127732
| 13.127732
| 0.067415
| -0.429725
| 0.678618
| 404.507
| 372.251
| 404.231122
| 160
| 0
| 0.302426
| -0.492859
| 0.492859
| 0.302426
| 1.137931
| 1.793103
| 2.37931
| 16.543895
| 9.806312
| 2.442241
| -2.464595
| 2.432872
| -2.540794
| 5.801594
| -0.160716
| 2.719785
| 1.930931
| 761.814673
| 21.129028
| 18.065061
| 18.065061
| 13.925784
| 10.377432
| 10.377432
| 7.667347
| 7.667347
| 6.158724
| 6.158724
| 4.67952
| 4.67952
| -2.28
| 2,932,679.286374
| 21.429375
| 9.029824
| 4.196896
| 172.442162
| 19.110499
| 6.103966
| 11.499024
| 5.90718
| 0
| 5.969305
| 14.488984
| 0
| 0
| 0
| 0
| 43.527933
| 45.565425
| 20.137501
| 23.799663
| 11.876485
| 0
| 9.799819
| 5.917906
| 45.758662
| 40.398621
| 23.259637
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 68.178892
| 20.746759
| 5.917906
| 44.360777
| 12.132734
| 0
| 0
| 0
| 68.31
| 6.103966
| 9.589074
| 0
| 23.836232
| 31.804603
| 18.71509
| 18.05064
| 14.219595
| 30.880118
| 4.89991
| 14.210589
| 16.617775
| 0
| 29.083299
| 0
| 2.387764
| 0.804448
| 4.157996
| 1.052753
| 8.125829
| 3.270136
| 0.636364
| 29
| 0
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 0
| 7
| 6
| 0
| 1
| 1
| 3
| 2.423
| 109.153
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC
|
2,341
| 12.391557
| 12.391557
| 0.160057
| -4.152251
| 0.749896
| 431.948
| 417.836
| 430.983497
| 138
| 0
| 0.28559
| -0.341174
| 0.341174
| 0.28559
| 1.153846
| 1.846154
| 2.5
| 35.495695
| 10.239947
| 2.282084
| -2.189806
| 2.342119
| -2.240888
| 7.989169
| 0.595808
| 2.53113
| 1.832628
| 1,084.619737
| 18.949383
| 13.215932
| 16.421351
| 12.165652
| 7.255622
| 11.774669
| 5.440244
| 9.935421
| 3.478195
| 7.223113
| 2.338626
| 5.607673
| -1.59
| 483,061.186308
| 19.179346
| 7.199584
| 4.207707
| 160.310496
| 5.316789
| 15.626587
| 0
| 10.023291
| 10.023291
| 0
| 0
| 13.556771
| 8.417797
| 16.159596
| 41.932775
| 17.696186
| 5.752854
| 16.462873
| 16.835594
| 54.932413
| 0
| 0
| 9.536685
| 15.543821
| 11.069642
| 53.050654
| 0
| 0
| 10.455762
| 5.687386
| 0
| 23.362825
| 28.424067
| 25.799436
| 0
| 5.563451
| 56.653247
| 5.022633
| 0
| 0
| 118.69
| 24.942066
| 16.835594
| 0
| 21.441123
| 11.505707
| 11.629819
| 17.828252
| 0
| 30.331835
| 9.7145
| 16.739914
| 51.560628
| 7.425274
| -0.733214
| 7.789213
| 1.283071
| 1.277455
| 11.879931
| 0
| 0
| -8.20458
| 0.133333
| 26
| 3
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 2
| 11
| 5
| 0
| 0
| 0
| 3
| 2.4335
| 103.6727
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
|
2,342
| 6.666019
| 6.666019
| 0.046487
| 0.046487
| 0.828929
| 307.437
| 282.237
| 307.193614
| 120
| 0
| 0.10791
| -0.365437
| 0.365437
| 0.10791
| 0.826087
| 1.304348
| 1.782609
| 16.49898
| 9.974269
| 2.392834
| -2.375055
| 2.3813
| -2.427478
| 5.296053
| -0.042608
| 2.826716
| 1.570991
| 573.304534
| 15.648054
| 13.766793
| 13.766793
| 11.309663
| 8.783223
| 8.783223
| 6.981369
| 6.981369
| 5.58816
| 5.58816
| 4.270379
| 4.270379
| -1.64
| 364,883.829662
| 14.921148
| 6.463715
| 3.059847
| 138.634693
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.663671
| 43.857861
| 12.083682
| 6.103966
| 4.736863
| 0
| 0
| 4.89991
| 0
| 49.974901
| 7.047672
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 30.13523
| 4.736863
| 0
| 42.914156
| 60.663671
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 18.187648
| 0
| 36.810189
| 0
| 0
| 72.611252
| 4.736863
| 6.666019
| 0
| 2.569346
| 0
| 2.509213
| 0
| 22.712902
| 5.427017
| 0
| 2.28217
| 0.428571
| 23
| 0
| 2
| 0
| 2
| 2
| 2
| 0
| 2
| 2
| 0
| 2
| 4
| 0
| 2
| 2
| 4
| 4.4178
| 93.407
| 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
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
|
2,343
| 11.595771
| 11.595771
| 0.287543
| -0.287543
| 0.730798
| 212.248
| 200.152
| 212.08373
| 80
| 0
| 0.337955
| -0.457223
| 0.457223
| 0.337955
| 0.875
| 1.4375
| 2.0625
| 16.532864
| 10.196822
| 2.048047
| -2.037994
| 2.050542
| -2.041406
| 5.887324
| 0.04725
| 2.380934
| 1.946033
| 448.676262
| 11.217332
| 8.797106
| 8.797106
| 7.860173
| 5.121844
| 5.121844
| 3.427757
| 3.427757
| 2.222246
| 2.222246
| 1.380685
| 1.380685
| -2.09
| 6,818.994323
| 10.42856
| 5.121141
| 2.700916
| 94.493449
| 4.736863
| 6.606882
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 48.530937
| 17.696186
| 0
| 5.563451
| 9.5314
| 5.969305
| 0
| 0
| 0
| 6.606882
| 0
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 5.969305
| 11.343745
| 0
| 15.92144
| 60.663671
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 12.170333
| 5.563451
| 0
| 12.132734
| 48.530937
| 0
| 4.736863
| 5.175185
| 0
| 11.595771
| 0
| 1.574271
| -0.287543
| 18.628261
| 0
| 0.314055
| 0
| 0.071429
| 16
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 2
| 3
| 0
| 0
| 0
| 2
| 3.0436
| 62.0035
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
|
2,344
| 4.434486
| 4.434486
| 0.643194
| 0.643194
| 0.463944
| 149.218
| 142.162
| 149.02992
| 50
| 0
| 0.074285
| -0.227705
| 0.227705
| 0.074285
| 1.3
| 2
| 2.6
| 32.091937
| 10.212515
| 1.835037
| -1.898597
| 1.98017
| -1.763239
| 7.778086
| 1.082917
| 2.029574
| 2.668766
| 236.694321
| 7.234205
| 5.44932
| 6.265817
| 4.931852
| 3.008196
| 3.416444
| 1.893113
| 2.075688
| 1.169006
| 1.298105
| 0.706982
| 0.771532
| -0.98
| 251.667162
| 7.130865
| 3.936526
| 2.094917
| 65.41539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 30.331835
| 17.781325
| 0
| 11.706018
| 0
| 17.379135
| 0
| 0
| 4.992405
| 6.544756
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 12.217873
| 5.161262
| 6.544756
| 0
| 5.563451
| 35.32424
| 0
| 0
| 0
| 12.36
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 5.563451
| 0
| 30.331835
| 22.37154
| 0
| 0
| 4.434486
| 3.806852
| 2.32451
| 1.166528
| 0
| 9.957764
| 0
| 0.643194
| 0
| 0.125
| 10
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2.2894
| 45.172
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
C1=CC=C(C=C1)CN=C=S
|
2,345
| 12.243244
| 12.243244
| 0.165565
| -0.530653
| 0.572576
| 312.365
| 292.205
| 312.136159
| 120
| 0
| 0.338844
| -0.462078
| 0.462078
| 0.338844
| 0.826087
| 1.391304
| 2
| 16.539232
| 10.084081
| 2.183821
| -2.093972
| 2.133492
| -2.140567
| 6.026175
| 0.043674
| 2.604135
| 2.033951
| 649.429006
| 16.493353
| 13.157573
| 13.157573
| 11.219545
| 7.692541
| 7.692541
| 5.096788
| 5.096788
| 3.310694
| 3.310694
| 2.026938
| 2.026938
| -2.62
| 182,289.424188
| 16.745431
| 8.73329
| 4.952695
| 135.593227
| 9.473726
| 6.606882
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 55.809128
| 24.117007
| 0
| 17.733785
| 19.0628
| 11.938611
| 0
| 0
| 0
| 26.372262
| 6.606882
| 71.287658
| 0
| 0
| 0
| 0
| 0
| 0
| 18.545493
| 16.080608
| 0
| 46.044809
| 54.597304
| 0
| 0
| 0
| 52.6
| 11.938611
| 9.589074
| 0
| 17.733785
| 6.606882
| 18.405095
| 0
| 24.265468
| 37.255573
| 0
| 9.473726
| 10.459265
| 0
| 24.332262
| 0
| 1.356896
| -1.025365
| 15.941669
| 1.736513
| 2.532094
| 0
| 0.263158
| 23
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 0
| 4
| 7
| 0
| 0
| 0
| 2
| 4.0005
| 87.194
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
|
2,346
| 12.434278
| 12.434278
| 0.139527
| -4.131172
| 0.732182
| 387.87
| 373.758
| 387.011426
| 128
| 0
| 0.2439
| -0.367499
| 0.367499
| 0.2439
| 1.166667
| 1.833333
| 2.458333
| 35.495694
| 10.114592
| 2.313596
| -2.283002
| 2.334422
| -2.456483
| 7.900143
| 0.554593
| 2.450412
| 2.009559
| 992.179665
| 17.535169
| 12.230713
| 14.619636
| 11.165652
| 6.85826
| 10.265707
| 5.331733
| 8.95118
| 3.539931
| 6.427122
| 2.498338
| 4.996221
| -1.65
| 176,743.331486
| 17.182065
| 6.011682
| 3.398493
| 144.476983
| 5.316789
| 9.790967
| 0
| 20.046582
| 0
| 0
| 0
| 21.974568
| 4.722095
| 0
| 41.932775
| 17.696186
| 6.420822
| 16.875795
| 16.835594
| 37.334908
| 0
| 4.722095
| 5.138974
| 22.377564
| 5.316789
| 53.050654
| 0
| 0
| 15.177857
| 5.687386
| 0
| 11.60094
| 23.00137
| 26.467404
| 0
| 5.563451
| 52.255536
| 5.022633
| 0
| 0
| 118.36
| 31.107841
| 16.835594
| 0
| 15.605503
| 6.420822
| 11.629819
| 6.066367
| 0
| 30.331835
| 10.038883
| 16.739914
| 50.373928
| 5.932465
| -0.641817
| 7.931595
| 1.167115
| 0
| 11.552355
| -0.171348
| 0
| -8.033181
| 0.142857
| 24
| 4
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 3
| 10
| 3
| 0
| 0
| 0
| 3
| 1.26
| 90.7034
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
|
2,347
| 12.268319
| 12.268319
| 0.202142
| -1.007026
| 0.797763
| 334.397
| 316.253
| 334.098728
| 122
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.304348
| 1.956522
| 2.565217
| 32.166906
| 9.956817
| 2.636208
| -2.431337
| 2.502245
| -2.702918
| 8.013146
| -0.160588
| 2.741988
| 1.664904
| 661.303899
| 16.775656
| 12.853329
| 13.669826
| 10.809368
| 7.371634
| 8.251287
| 6.305706
| 8.076591
| 4.198926
| 5.770457
| 3.151138
| 4.776535
| -2.02
| 129,114.723131
| 15.859752
| 5.559882
| 2.692386
| 137.780768
| 15.323226
| 17.457554
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 30.331835
| 19.410926
| 4.747022
| 6.420822
| 19.490139
| 29.54555
| 0
| 10.216698
| 0
| 42.472873
| 0
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 49.994679
| 20.804433
| 0
| 19.410926
| 30.331835
| 0
| 0
| 0
| 86.71
| 22.800009
| 19.490139
| 0
| 23.609054
| 0
| 5.563451
| 16.661795
| 0
| 44.17931
| 5.316789
| 0
| -0.578306
| 1.423707
| 37.190974
| 11.789439
| 0.871709
| -1.554926
| 7.78442
| 0.202142
| 3.620841
| 0
| 0.4375
| 23
| 2
| 6
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 2
| 7
| 4
| 0
| 2
| 2
| 3
| 0.8608
| 85.8045
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
|
2,348
| 10.652102
| 10.652102
| 0.155933
| -0.72742
| 0.734852
| 388.895
| 363.695
| 388.15537
| 144
| 0
| 0.302889
| -0.48123
| 0.48123
| 0.302889
| 1.222222
| 1.962963
| 2.592593
| 35.495692
| 10.030091
| 2.249497
| -2.335467
| 2.29351
| -2.378604
| 6.30089
| -0.136763
| 2.684413
| 1.603572
| 715.966396
| 19.062267
| 15.259352
| 16.015281
| 13.114194
| 9.376049
| 9.754014
| 6.860568
| 7.297004
| 4.857275
| 5.109251
| 3.402976
| 3.528964
| -1.95
| 1,492,447.954689
| 19.80174
| 9.832103
| 6.026157
| 164.484136
| 14.7433
| 6.103966
| 0
| 0
| 0
| 5.969305
| 9.778516
| 0
| 0
| 0
| 29.800041
| 55.636141
| 30.729811
| 11.797894
| 14.637928
| 17.570245
| 0
| 9.883888
| 0
| 37.891219
| 19.634269
| 64.941426
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 46.697957
| 9.5314
| 0
| 43.044632
| 48.661413
| 5.022633
| 0
| 0
| 62.66
| 5.969305
| 4.794537
| 0
| 18.628754
| 11.443455
| 43.733292
| 0
| 6.196844
| 42.464569
| 9.883888
| 21.44433
| 6.468062
| 6.032778
| 17.463737
| 9.467081
| 1.935831
| -0.72742
| 13.589205
| 4.521165
| 2.694005
| 0
| 0.428571
| 27
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 6
| 8
| 0
| 1
| 1
| 3
| 4.1702
| 104.9488
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
|
2,349
| 6.088269
| 6.088269
| 0.439971
| 0.439971
| 0.598861
| 366.549
| 332.277
| 366.267114
| 146
| 0
| 0.06387
| -0.379488
| 0.379488
| 0.06387
| 0.888889
| 1.518519
| 2.148148
| 16.475418
| 10.132063
| 2.245532
| -2.342813
| 2.204954
| -2.453357
| 5.465616
| 0.05674
| 3.222656
| 1.735119
| 637.945453
| 18.89913
| 16.887733
| 16.887733
| 13.220347
| 10.378433
| 10.378433
| 8.029874
| 8.029874
| 5.187211
| 5.187211
| 3.778367
| 3.778367
| -1.84
| 2,169,904.456257
| 19.908795
| 10.482776
| 6.369034
| 164.495184
| 9.636773
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 62.378411
| 49.545248
| 25.383781
| 12.648723
| 4.736863
| 5.687386
| 0
| 4.89991
| 5.917906
| 39.275715
| 37.747943
| 66.227122
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 43.789784
| 11.281619
| 5.917906
| 32.252569
| 60.663671
| 0
| 0
| 0
| 15.71
| 0
| 0
| 0
| 0
| 11.959747
| 26.303277
| 37.181994
| 0
| 0
| 84.310965
| 4.736863
| 6.088269
| 0
| 5.137217
| 0
| 2.637994
| 0.582197
| 22.015765
| 2.620442
| 10.418116
| 0
| 0.5
| 27
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 3
| 10
| 0
| 1
| 1
| 3
| 4.8302
| 114.186
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3
|
2,350
| 10.80041
| 10.80041
| 0.028699
| -0.790378
| 0.462068
| 398.499
| 368.259
| 398.209324
| 156
| 0
| 0.302852
| -0.489077
| 0.489077
| 0.302852
| 1.413793
| 2.206897
| 2.931034
| 16.498336
| 9.856669
| 2.48439
| -2.18849
| 2.515818
| -2.188554
| 5.662345
| -0.136619
| 3.18847
| 1.746989
| 818.295304
| 20.965891
| 17.044524
| 17.044524
| 13.917923
| 10.362736
| 10.362736
| 8.128944
| 8.128944
| 6.039783
| 6.039783
| 4.410772
| 4.410772
| -2.29
| 3,531,106.537966
| 21.419615
| 9.47208
| 4.828717
| 171.95609
| 20.056445
| 11.853478
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.840869
| 37.274879
| 31.246738
| 36.661728
| 12.207933
| 24.850982
| 5.969305
| 0
| 0
| 11.835812
| 70.181388
| 0
| 41.478044
| 0
| 17.59038
| 4.736863
| 0
| 5.749512
| 0
| 39.600787
| 11.215359
| 23.676681
| 56.57557
| 30.351141
| 0
| 0
| 0
| 86.99
| 18.177238
| 15.007592
| 0
| 30.278506
| 25.683286
| 16.876415
| 0
| 12.999757
| 31.198859
| 11.840869
| 9.84339
| 6.205491
| 0
| 10.80041
| 29.858076
| 2.107018
| 5.870221
| 6.005118
| 5.068304
| 3.752029
| 0
| 0.541667
| 29
| 3
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 3
| 5
| 8
| 1
| 0
| 1
| 3
| 3.2859
| 110.6644
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
|
2,351
| 5.595635
| 5.595635
| 0.298552
| 0.298552
| 0.674491
| 336.367
| 318.223
| 336.123034
| 126
| 0
| 0.230801
| -0.492841
| 0.492841
| 0.230801
| 1
| 1.84
| 2.64
| 16.696814
| 9.948839
| 2.280121
| -2.16937
| 2.410173
| -2.395395
| 5.913535
| -0.68587
| 3.107281
| 1.752407
| 1,012.484166
| 16.965891
| 14.165629
| 14.165629
| 12.27952
| 8.29334
| 8.29334
| 6.268662
| 6.268662
| 5.000725
| 5.000725
| 3.768374
| 3.768374
| -2.95
| 1,279,721.214863
| 14.39784
| 5.275648
| 2.049608
| 144.867011
| 18.947452
| 0
| 35.739647
| 12.48687
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 0
| 35.215144
| 12.487189
| 25.169271
| 23.514551
| 10.772448
| 0
| 0
| 0
| 12.965578
| 21.012537
| 42.09213
| 0
| 34.255427
| 23.514551
| 0
| 22.998047
| 0
| 21.012537
| 12.965578
| 0
| 5.563451
| 36.528679
| 0
| 22.029828
| 0
| 40.8
| 0
| 0
| 0
| 0
| 6.792942
| 46.736074
| 16.820831
| 14.219595
| 6.066367
| 35.029411
| 18.947452
| 24.383547
| 0
| 0
| 2.170565
| 3.676418
| 3.181403
| 10.423709
| 3.112077
| 1.213514
| 3.338768
| 0.25
| 25
| 0
| 5
| 0
| 2
| 2
| 2
| 1
| 3
| 4
| 0
| 5
| 2
| 0
| 0
| 0
| 5
| 3.0963
| 92.51
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
|
2,352
| 7.295131
| 7.295131
| 0.015903
| 0.015903
| 0.2488
| 281.323
| 266.203
| 281.138893
| 106
| 0
| 0.122276
| -0.383682
| 0.383682
| 0.122276
| 0.809524
| 1.285714
| 1.761905
| 15.413355
| 10.17218
| 1.96876
| -2.012496
| 2.142519
| -2.099918
| 5.951568
| 1.129386
| 2.480538
| 1.980737
| 671.47364
| 15.242276
| 11.16793
| 11.16793
| 10.058551
| 6.117298
| 6.117298
| 4.263378
| 4.263378
| 2.718783
| 2.718783
| 1.572447
| 1.572447
| -3.22
| 55,246.543966
| 14.194644
| 6.286952
| 3.869043
| 121.235641
| 11.467335
| 11.67124
| 0
| 0
| 0
| 0
| 16.244359
| 0
| 0
| 5.11425
| 5.223253
| 48.530937
| 11.126903
| 11.374773
| 0
| 23.046012
| 10.818567
| 0
| 21.804838
| 0
| 5.425791
| 59.65784
| 0
| 0
| 16.893126
| 11.374773
| 0
| 0
| 11.67124
| 0
| 10.818567
| 11.126903
| 58.86844
| 0
| 0
| 0
| 136.49
| 0
| 0
| 0
| 11.67124
| 16.814289
| 5.687386
| 0
| 48.530937
| 0
| 15.763294
| 22.285902
| 0
| 0
| 0
| 22.447426
| 16.190198
| 0.037882
| 13.824494
| 0
| 0
| 0
| 0
| 21
| 7
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 5
| 7
| 5
| 0
| 0
| 0
| 2
| 2.36554
| 83.0549
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
|
2,353
| 11.119316
| 11.119316
| 0.388464
| -0.388464
| 0.586359
| 216.192
| 208.128
| 216.042259
| 80
| 0
| 0.335697
| -0.49521
| 0.49521
| 0.335697
| 1.125
| 1.9375
| 2.75
| 16.467988
| 10.135189
| 2.111167
| -2.043533
| 2.338883
| -1.952882
| 6.004975
| 0.423019
| 2.725876
| 2.584578
| 720.536096
| 11.120956
| 8.519745
| 8.519745
| 7.792025
| 4.774614
| 4.774614
| 3.408469
| 3.408469
| 2.512829
| 2.512829
| 1.83008
| 1.83008
| -2.23
| 8,834.563463
| 9.029264
| 3.131017
| 1.129272
| 90.033888
| 13.571165
| 16.915552
| 0
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 12.132734
| 24.145409
| 13.571165
| 21.938489
| 0
| 0
| 0
| 0
| 7.109798
| 40.948755
| 0
| 5.749512
| 10.362449
| 0
| 5.749512
| 0
| 7.109798
| 0
| 0
| 0
| 44.15747
| 0
| 21.938489
| 0
| 52.58
| 0
| 4.794537
| 0
| 5.625586
| 16.915552
| 10.772448
| 6.066367
| 25.505695
| 6.066367
| 0
| 13.571165
| 15.669283
| 0
| 11.119316
| 1.62486
| 0.713851
| 0.657407
| 6.565982
| 1.573585
| 0
| 1.575715
| 0.083333
| 16
| 0
| 4
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 0
| 4
| 1
| 0
| 0
| 0
| 3
| 2.5478
| 58.808
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
|
2,354
| 12.064817
| 12.064817
| 0.036759
| -1.511854
| 0.422367
| 328.273
| 312.145
| 328.079432
| 126
| 0
| 0.338772
| -0.504138
| 0.504138
| 0.338772
| 1.26087
| 1.956522
| 2.565217
| 16.601484
| 9.858489
| 2.515593
| -2.440393
| 2.49261
| -2.575642
| 5.945652
| -0.234709
| 2.519388
| 2.155182
| 643.625379
| 16.886387
| 12.04027
| 12.04027
| 10.900285
| 6.865174
| 6.865174
| 5.367602
| 5.367602
| 4.092905
| 4.092905
| 2.950861
| 2.950861
| -2.07
| 145,671.02948
| 15.811596
| 5.532152
| 2.202962
| 129.812604
| 39.743226
| 24.415866
| 17.60299
| 5.749512
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 5.563451
| 19.280131
| 44.537763
| 5.969305
| 0
| 0
| 0
| 30.519832
| 13.71668
| 17.19327
| 0
| 17.248535
| 4.736863
| 0
| 17.248535
| 0
| 69.634487
| 9.473726
| 0
| 22.025407
| 6.066367
| 0
| 0
| 0
| 145.91
| 54.595043
| 30.327174
| 0
| 16.876415
| 0
| 6.066367
| 7.109798
| 0
| 0
| 0
| 14.210589
| 15.428931
| 0
| 12.064817
| 49.327322
| -0.18738
| -2.155146
| 1.056714
| -6.504861
| -0.582632
| 1.218902
| 0.5
| 23
| 5
| 9
| 0
| 2
| 2
| 1
| 0
| 1
| 9
| 5
| 9
| 2
| 0
| 1
| 1
| 3
| -1.2006
| 72.2405
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
|
2,355
| 12.443721
| 12.443721
| 0.043919
| -5.410357
| 0.103744
| 683.461
| 652.213
| 683.135337
| 250
| 0
| 0.480708
| -0.38742
| 0.480708
| 0.38742
| 0.933333
| 1.511111
| 2.111111
| 31.270372
| 10.038959
| 2.49146
| -2.362335
| 2.60443
| -2.480382
| 7.607543
| -0.137331
| 3.608049
| 1.153935
| 1,545.063692
| 32.844206
| 22.938308
| 24.727162
| 21.081825
| 13.165065
| 16.155955
| 10.270917
| 13.314735
| 7.27717
| 9.878794
| 4.973043
| 7.063913
| -2.66
| 6,350,540,474.267187
| 33.696108
| 12.85539
| 7.038642
| 252.150842
| 61.160431
| 54.69572
| 23.920842
| 5.90718
| 0
| 15.645394
| 18.409131
| 24.082032
| 4.310631
| 0
| 0
| 12.841643
| 11.773059
| 19.541084
| 72.075946
| 38.534315
| 0
| 24.418945
| 5.733667
| 68.149145
| 18.947431
| 24.4277
| 0
| 0
| 11.467335
| 5.817863
| 0
| 15.645394
| 127.938949
| 36.756485
| 0
| 19.069544
| 24.4277
| 0
| 11.163878
| 0
| 337.85
| 90.07384
| 49.244094
| 0
| 35.396488
| 0
| 17.427185
| 10.89442
| 0
| 0
| 23.786314
| 25.464808
| 50.771917
| 0
| 44.464839
| 51.99633
| 11.479272
| -0.727992
| 0
| -9.86389
| -1.867426
| -10.808606
| 0.619048
| 45
| 11
| 22
| 0
| 3
| 3
| 0
| 2
| 2
| 19
| 9
| 24
| 11
| 0
| 2
| 2
| 5
| -3.4916
| 143.3304
| 0
| 5
| 5
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(=CN(C1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
|
2,356
| 11.111972
| 11.111972
| 0.172315
| -1.68555
| 0.645192
| 211.173
| 202.101
| 211.048072
| 80
| 0
| 0.319618
| -0.496622
| 0.496622
| 0.319618
| 1.533333
| 2.266667
| 2.933333
| 16.633047
| 10.214135
| 2.320818
| -2.267598
| 2.348885
| -2.434269
| 5.964972
| -0.148174
| 2.250842
| 2.453766
| 405.489219
| 10.999636
| 7.875787
| 7.875787
| 7.130229
| 4.188444
| 4.188444
| 2.953907
| 2.953907
| 2.05377
| 2.05377
| 1.2848
| 1.2848
| -1.79
| 2,863.071002
| 9.753174
| 3.410716
| 1.491777
| 85.211351
| 14.580253
| 11.436898
| 5.749512
| 0
| 6.290027
| 5.90718
| 10.00179
| 0
| 5.063218
| 0
| 0
| 12.132734
| 6.066367
| 7.109798
| 24.582044
| 11.594566
| 0
| 0
| 0
| 6.290027
| 12.173015
| 18.199101
| 0
| 11.499024
| 14.536944
| 5.687386
| 11.499024
| 0
| 29.620784
| 4.794537
| 0
| 0
| 18.199101
| 0
| 0
| 0
| 79.23
| 12.197206
| 10.00179
| 0
| 11.436898
| 10.81273
| 0
| 19.242532
| 6.066367
| 0
| 0
| 14.580253
| 9.812168
| 0
| 11.111972
| 18.86122
| 0.172315
| -0.235819
| 4.488645
| -1.68555
| 0
| 1.475048
| 0.222222
| 15
| 2
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 2
| 6
| 1
| 0
| 0
| 0
| 2
| 0.1282
| 48.9013
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O
|
2,357
| 8.890719
| 8.890719
| 0.593704
| -1.345
| 0.626755
| 178.021
| 170.965
| 178.025981
| 60
| 0
| 0.498602
| -0.42266
| 0.498602
| 0.42266
| 1.166667
| 1.916667
| 2.583333
| 32.133527
| 9.891754
| 2.13108
| -1.87121
| 2.174328
| -2.257356
| 7.27425
| 0.426642
| 2.464702
| 2.620326
| 363.61212
| 8.552042
| 6.266777
| 7.083274
| 5.770857
| 3.618022
| 4.434518
| 2.560264
| 3.675619
| 1.699061
| 2.855131
| 1.129655
| 2.066317
| -0.835065
| 907.010261
| 7.795533
| 2.897871
| 1.243661
| 74.234502
| 10.048045
| 0
| 0
| 0
| 0
| 7.118392
| 0
| 0
| 0
| 11.336786
| 18.199101
| 17.518958
| 9.476419
| 0
| 10.048045
| 33.317821
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 0
| 0
| 4.776499
| 0
| 0
| 11.336786
| 17.166437
| 0
| 0
| 0
| 30.331835
| 0
| 10.086144
| 0
| 40.46
| 7.118392
| 0
| 0
| 0
| 4.776499
| 10.086144
| 11.336786
| 6.066367
| 24.265468
| 0
| 10.048045
| 1.677593
| 1.40537
| 0
| 18.842179
| 0
| 0
| 9.586525
| 0
| 0
| -1.345
| 0
| 12
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 0.5811
| 51.6506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
B(C1=CC2=CC=CC=C2S1)(O)O
|
2,358
| 10.310732
| 10.310732
| 0.402315
| -1.673529
| 0.354463
| 176.128
| 168.064
| 176.043321
| 68
| 0
| 0.393864
| -0.480036
| 0.480036
| 0.393864
| 1.333333
| 1.833333
| 2.166667
| 16.379876
| 10.300729
| 2.152589
| -2.047702
| 1.751961
| -2.438333
| 6.3104
| -0.150089
| 1.983418
| 3.762737
| 213.884119
| 9.723615
| 5.980979
| 5.980979
| 5.447265
| 2.943396
| 2.943396
| 1.959908
| 1.959908
| 0.993973
| 0.993973
| 0.365577
| 0.365577
| -1.63
| 295.529294
| 10.37
| 4.289939
| 3.516734
| 67.161806
| 21.263511
| 6.041841
| 0
| 0
| 0
| 17.84579
| 9.589074
| 4.794537
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 24.596666
| 17.84579
| 0
| 5.316789
| 5.733667
| 6.041841
| 6.544756
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 40.645442
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 129.72
| 30.432388
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 15.946722
| 0
| 0
| 30.25006
| 18.061862
| 4.957728
| -4.250021
| -1.283981
| 0
| -0.402315
| 0
| 0.4
| 12
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 3
| 0
| 0
| 0
| 0
| -2.4009
| 36.2567
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)NC(=O)C(=O)O
|
2,359
| 12.52684
| 12.52684
| 0.007497
| -0.007497
| 0.473442
| 272.303
| 260.207
| 272.08373
| 100
| 0
| 0.193448
| -0.455796
| 0.455796
| 0.193448
| 0.761905
| 1.52381
| 2.380952
| 16.337993
| 10.046054
| 2.089856
| -2.052633
| 2.262887
| -2.006167
| 6.050411
| 0.619202
| 2.548001
| 2.085541
| 998.055183
| 14.23384
| 11.2447
| 11.2447
| 10.3265
| 6.83844
| 6.83844
| 5.000761
| 5.000761
| 3.677603
| 3.677603
| 2.674588
| 2.674588
| -2.87
| 126,044.518096
| 11.915535
| 4.599047
| 1.925327
| 120.818165
| 4.417151
| 11.343268
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 60.663671
| 16.838815
| 11.629819
| 5.386224
| 4.417151
| 21.741693
| 0
| 0
| 0
| 0
| 0
| 83.019732
| 0
| 11.323699
| 5.42879
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 82.008093
| 0
| 33.065392
| 0
| 30.21
| 0
| 4.794537
| 0
| 5.42879
| 16.729492
| 16.3359
| 0
| 6.066367
| 66.730038
| 0
| 4.417151
| 5.93677
| 0
| 12.52684
| 2.625837
| 1.524643
| 0.600353
| 22.952224
| 0
| 0
| 0
| 0
| 21
| 0
| 2
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 4
| 4.6132
| 85.426
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43
|
2,360
| 12.510373
| 12.510373
| 0.025816
| -5.73227
| 0.064494
| 742.401
| 715.185
| 742.068176
| 264
| 0
| 0.478293
| -0.756246
| 0.756246
| 0.478293
| 1.020833
| 1.708333
| 2.395833
| 31.270443
| 10.122966
| 2.501151
| -2.267269
| 2.584001
| -2.45998
| 7.600543
| -0.765413
| 3.641674
| 1.209321
| 1,810.073045
| 35.181069
| 23.864574
| 26.547856
| 22.355593
| 13.308206
| 17.75969
| 10.216561
| 14.365625
| 6.968696
| 10.044652
| 4.819371
| 7.408726
| -2.86
| 20,686,981,828.72528
| 36.421339
| 13.804902
| 8.118448
| 267.411601
| 64.881784
| 47.927304
| 36.190595
| 0
| 27.780475
| 7.822697
| 23.015481
| 23.827615
| 4.5671
| 0
| 0
| 6.066367
| 6.066367
| 19.541084
| 85.305609
| 46.357012
| 0
| 19.519035
| 5.733667
| 49.079601
| 18.947431
| 42.744513
| 0
| 0
| 25.821258
| 5.817863
| 0
| 23.468091
| 100.370183
| 41.050744
| 0
| 22.813791
| 37.181061
| 0
| 11.163878
| 0
| 370.45
| 91.668636
| 53.382911
| 0
| 22.545192
| 0
| 17.22174
| 29.093521
| 0
| 0
| 32.833808
| 20.941061
| 67.542193
| 0
| 66.360461
| 31.438393
| 11.015796
| -0.876781
| 2.766215
| -8.820473
| -2.149183
| -16.859954
| 0.47619
| 48
| 9
| 24
| 0
| 2
| 2
| 0
| 3
| 3
| 20
| 7
| 27
| 13
| 0
| 2
| 2
| 5
| -4.1629
| 145.8498
| 0
| 3
| 3
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)[O-])O)O)O)C(=O)N
|
2,361
| 12.724923
| 12.724923
| 0.051125
| -0.388816
| 0.763691
| 414.41
| 392.234
| 414.131468
| 158
| 0
| 0.309835
| -0.503957
| 0.503957
| 0.309835
| 1
| 1.733333
| 2.4
| 16.69953
| 9.669785
| 2.490006
| -2.339004
| 2.55291
| -2.312693
| 5.789698
| -0.141197
| 3.38352
| 1.745584
| 1,005.278094
| 20.990835
| 16.890374
| 16.890374
| 14.566412
| 9.678039
| 9.678039
| 7.583112
| 7.583112
| 6.20383
| 6.20383
| 4.874054
| 4.874054
| -3.29
| 12,347,547.895426
| 18.720542
| 6.8965
| 2.556719
| 172.757452
| 33.527705
| 0
| 22.998047
| 18.291966
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 35.746826
| 17.399264
| 33.854181
| 38.322242
| 5.969305
| 0
| 0
| 11.835812
| 12.338728
| 34.729217
| 34.889456
| 0
| 34.497071
| 23.684315
| 0
| 34.497071
| 0
| 45.80505
| 15.952222
| 11.835812
| 22.608261
| 18.199101
| 0
| 0
| 0
| 92.68
| 0
| 9.901065
| 0
| 36.265478
| 41.775263
| 16.690354
| 0
| 21.329393
| 18.199101
| 0
| 28.421178
| 32.859634
| 0
| 12.724923
| 10.889593
| 2.362259
| 1.270609
| 5.531627
| 0.522954
| 0.368333
| 4.636734
| 0.409091
| 30
| 1
| 8
| 1
| 2
| 3
| 2
| 0
| 2
| 8
| 1
| 8
| 4
| 0
| 1
| 1
| 5
| 2.6239
| 103.8138
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
|
2,362
| 13.123864
| 13.123864
| 0.090263
| -1.638643
| 0.327433
| 576.551
| 544.295
| 576.184291
| 222
| 0
| 0.309835
| -0.492704
| 0.492704
| 0.309835
| 0.902439
| 1.634146
| 2.292683
| 16.72739
| 9.669423
| 2.507871
| -2.403884
| 2.561985
| -2.596562
| 5.790793
| -0.277347
| 3.611746
| 1.505409
| 1,301.545074
| 28.998907
| 22.642369
| 22.642369
| 19.802794
| 13.198069
| 13.198069
| 10.378757
| 10.378757
| 8.265678
| 8.265678
| 6.262374
| 6.262374
| -3.49
| 2,576,871,309.738121
| 27.668685
| 10.727487
| 4.391049
| 234.551065
| 58.321013
| 24.415866
| 22.998047
| 24.581993
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 35.746826
| 17.399264
| 40.461063
| 63.11555
| 5.969305
| 0
| 0
| 11.835812
| 43.04462
| 41.336099
| 34.889456
| 0
| 34.497071
| 28.421178
| 0
| 34.497071
| 0
| 98.437406
| 20.689085
| 11.835812
| 22.608261
| 18.199101
| 0
| 0
| 0
| 171.83
| 49.148586
| 25.220647
| 0
| 36.786059
| 46.109223
| 0
| 21.329393
| 18.199101
| 0
| 0
| 37.894904
| 45.490344
| 0
| 13.123864
| 40.928003
| 2.069149
| 0.408976
| 5.367514
| -7.064728
| -0.507298
| 4.51751
| 0.535714
| 41
| 4
| 13
| 1
| 3
| 4
| 2
| 0
| 2
| 13
| 4
| 13
| 7
| 0
| 2
| 2
| 6
| 0.097
| 136.5442
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O
|
2,363
| 9.677083
| 9.677083
| 0.064815
| -0.064815
| 0.374381
| 72.063
| 68.031
| 72.021129
| 28
| 0
| 0.308762
| -0.464963
| 0.464963
| 0.308762
| 1.8
| 2.2
| 2.2
| 16.555214
| 10.382519
| 2.104583
| -2.086085
| 1.96516
| -2.182101
| 5.732168
| -0.156744
| 1.298795
| 2.322405
| 51.913403
| 3.698671
| 2.73071
| 2.73071
| 2.393847
| 1.550477
| 1.550477
| 0.97047
| 0.97047
| 0.569236
| 0.569236
| 0.185395
| 0.185395
| -0.53
| 10.39036
| 2.693714
| 0.707536
| 0.250605
| 29.738371
| 4.736863
| 6.606882
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 9.5314
| 5.969305
| 0
| 0
| 0
| 6.420822
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.576187
| 9.5314
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 13.027704
| 0
| 0
| 0
| 0
| 4.736863
| 0
| 4.291667
| 0
| 9.677083
| 0
| 0
| -0.064815
| 0
| 0.625
| 0.637731
| 0
| 0.666667
| 5
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 1
| 1
| 1
| -0.0667
| 15.576
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COC1=O
|
2,364
| 4.17625
| 4.17625
| 0.997037
| 0.997037
| 0.665802
| 136.198
| 124.102
| 136.100048
| 54
| 0
| 0.041576
| -0.319363
| 0.319363
| 0.041576
| 1.5
| 2.4
| 3
| 14.804693
| 10.260162
| 1.87957
| -1.9633
| 1.915861
| -2.102742
| 5.029501
| 0.77635
| 2.029574
| 2.426522
| 171.872282
| 7.234205
| 6.170828
| 6.170828
| 4.931852
| 3.477588
| 3.477588
| 2.174628
| 2.174628
| 1.357288
| 1.357288
| 0.799078
| 0.799078
| -0.89
| 251.667162
| 7.219769
| 4.011047
| 2.150423
| 61.29574
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 6.066367
| 19.180406
| 24.85635
| 0
| 0
| 0
| 0
| 10.300767
| 0
| 6.420822
| 13.592428
| 30.089873
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 18.576407
| 6.420822
| 0
| 5.693928
| 24.395945
| 0
| 0
| 0
| 24.92
| 0
| 0
| 0
| 0
| 0
| 18.659506
| 0
| 0
| 31.443617
| 10.300767
| 0
| 0
| 0
| 4.17625
| 3.076176
| 1.149861
| 0
| 5.984333
| 2.835648
| 0.997037
| 1.947361
| 0.375
| 10
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 0.8435
| 41.8677
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CNCCC1=CC=CC=N1
|
2,365
| 17.003194
| 17.003194
| 0.210502
| -4.927753
| 0.455594
| 472.446
| 442.206
| 472.166233
| 178
| 0
| 0.469508
| -0.389712
| 0.469508
| 0.389712
| 1.3125
| 1.96875
| 2.59375
| 31.204463
| 9.443438
| 2.751201
| -2.621949
| 2.702987
| -2.690592
| 7.458667
| -0.218991
| 2.886812
| 1.741612
| 972.977632
| 23.905413
| 18.324011
| 19.218439
| 14.60968
| 10.879931
| 12.410228
| 10.355051
| 11.594404
| 9.011465
| 9.476914
| 7.393246
| 7.678675
| -1.22
| 6,987,743.855458
| 23.922068
| 7.13916
| 2.94928
| 185.329175
| 19.999878
| 12.207933
| 17.23525
| 0
| 0
| 7.822697
| 14.112822
| 8.955463
| 0
| 0
| 25.496599
| 56.594876
| 16.747887
| 6.103966
| 43.068163
| 19.389187
| 0
| 0
| 28.583699
| 63.828275
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 7.822697
| 55.547027
| 18.67787
| 28.583699
| 46.454498
| 23.801165
| 0
| 0
| 0
| 141.36
| 66.1703
| 24.367177
| 4.390415
| 12.204067
| 24.835569
| 0
| 18.22806
| 20.771212
| 0
| 4.523747
| 9.786823
| 32.453665
| 0
| 42.841326
| 22.823002
| -5.881358
| -2.868048
| 0
| 3.696674
| 4.001382
| -4.927753
| 0.727273
| 32
| 4
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 4
| 10
| 4
| 3
| 0
| 3
| 4
| 2.0127
| 110.8547
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C
|
2,366
| 4.016025
| 4.016025
| 0.799954
| 0.799954
| 0.521667
| 177.251
| 162.131
| 177.126597
| 70
| 0
| 0.190485
| -0.359484
| 0.359484
| 0.190485
| 1.307692
| 2
| 2.538462
| 15.146116
| 10.206624
| 1.925281
| -2.071869
| 1.959535
| -2.33488
| 5.787093
| 0.865979
| 2.209223
| 2.434226
| 266.758164
| 9.518662
| 8.041072
| 8.041072
| 6.363703
| 4.288611
| 4.288611
| 2.661366
| 2.661366
| 1.763193
| 1.763193
| 1.060895
| 1.060895
| -1.51
| 1,095.774718
| 9.577032
| 5.191394
| 3.151288
| 78.886218
| 10.633577
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 30.331835
| 5.563451
| 20.6401
| 0
| 0
| 5.959555
| 0
| 10.633577
| 4.992405
| 6.544756
| 14.095344
| 35.895287
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 20.054899
| 6.544756
| 0
| 5.563451
| 35.32424
| 0
| 0
| 0
| 36.42
| 0
| 0
| 0
| 0
| 0
| 12.504311
| 5.563451
| 7.047672
| 25.246773
| 27.758716
| 0
| 0
| 0
| 4.016025
| 6.135119
| 1.248981
| 0.809123
| 10.222789
| 0
| 0.799954
| 3.601343
| 0.3
| 13
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0.9814
| 55.7004
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC(=NC)NCC1=CC=CC=C1
|
2,367
| 9.803083
| 9.803083
| 0.309093
| -0.488055
| 0.616439
| 307.434
| 278.202
| 307.214744
| 124
| 0
| 0.118956
| -0.490849
| 0.490849
| 0.118956
| 1.227273
| 1.954545
| 2.590909
| 16.489764
| 10.145284
| 2.203281
| -2.147692
| 2.282761
| -2.346724
| 5.269301
| 0.104422
| 3.326189
| 1.602767
| 414.845375
| 15.786246
| 13.75491
| 13.75491
| 10.63103
| 8.34144
| 8.34144
| 6.440018
| 6.440018
| 3.713014
| 3.713014
| 2.099967
| 2.099967
| -1.1
| 159,417.610229
| 17.256957
| 9.13205
| 7.250571
| 133.376064
| 19.897042
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.980209
| 42.876557
| 19.193479
| 6.606882
| 14.580253
| 0
| 0
| 5.316789
| 5.917906
| 45.255746
| 26.365402
| 29.82892
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 43.617737
| 11.157685
| 5.917906
| 32.252569
| 24.265468
| 0
| 0
| 0
| 50.72
| 6.103966
| 5.106527
| 0
| 0
| 19.193479
| 31.302003
| 18.405095
| 0
| 12.132734
| 31.296997
| 9.473726
| 11.24478
| 0
| 0
| 12.990788
| 1.254787
| 1.623736
| 8.413786
| 3.126116
| 6.679341
| 0
| 0.666667
| 22
| 2
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 2
| 4
| 11
| 1
| 0
| 1
| 2
| 2.3934
| 88.3295
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
|
2,368
| 10.288622
| 10.288622
| 0.118056
| -0.702824
| 0.600059
| 161.225
| 144.089
| 161.128454
| 66
| 0
| 0.404473
| -0.440685
| 0.440685
| 0.404473
| 1.545455
| 2
| 2.272727
| 16.554318
| 10.336925
| 2.1509
| -2.261655
| 1.974819
| -2.419383
| 5.642465
| -0.872674
| 1.534524
| 3.694259
| 139.866225
| 9.068914
| 7.625517
| 7.625517
| 4.810349
| 3.576093
| 3.576093
| 3.720402
| 3.720402
| 1.122171
| 1.122171
| 1.006884
| 1.006884
| -0.77
| 108.95123
| 10.23
| 3.571755
| 7.123257
| 67.513667
| 14.953561
| 12.648723
| 0
| 0
| 0
| 6.09324
| 0
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 21.143016
| 14.014431
| 6.09324
| 0
| 0
| 5.733667
| 13.027704
| 27.687772
| 0
| 0
| 0
| 5.733667
| 4.794537
| 0
| 0
| 44.36801
| 4.736863
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 52.32
| 6.09324
| 4.794537
| 0
| 6.103966
| 0
| 11.027787
| 0
| 0
| 28.066753
| 0
| 10.47053
| 5.507824
| 0
| 10.288622
| 0
| 4.844116
| 0
| 0
| -0.82088
| 2.594444
| 6.085873
| 0.857143
| 11
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0.1764
| 43.0298
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C[N+](C)(C)C)OC(=O)N
|
2,369
| 12.755136
| 12.755136
| 0.020228
| -0.537718
| 0.436098
| 456.711
| 408.327
| 456.360345
| 186
| 0
| 0.309446
| -0.480814
| 0.480814
| 0.309446
| 0.818182
| 1.515152
| 2.151515
| 16.368328
| 9.319736
| 2.714857
| -2.723185
| 2.77056
| -2.666294
| 5.758803
| -0.247677
| 3.129379
| 1.565192
| 860.603023
| 24.18987
| 22.044952
| 22.044952
| 15.255161
| 13.824559
| 13.824559
| 14.522879
| 14.522879
| 13.472202
| 13.472202
| 11.501728
| 11.501728
| -0.83
| 18,890,622.57324
| 23.890633
| 7.109936
| 2.752023
| 201.353803
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 46.770726
| 122.381446
| 0
| 11.518957
| 15.007592
| 5.969305
| 0
| 0
| 56.664483
| 111.854606
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 56.664483
| 105.750639
| 12.15204
| 0
| 0
| 0
| 57.53
| 11.384296
| 15.007592
| 0
| 33.681834
| 23.671624
| 38.52493
| 31.256391
| 0
| 0
| 48.121359
| 0
| 0
| 0
| 12.755136
| 21.383221
| 1.354905
| 1.793749
| 0
| 10.451062
| 18.84526
| 0
| 0.9
| 33
| 2
| 3
| 5
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 3
| 2
| 5
| 0
| 5
| 5
| 7.0895
| 132.6116
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 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
|
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
|
2,370
| 10.003436
| 10.003436
| 0.270647
| -0.550078
| 0.648327
| 345.439
| 318.223
| 345.194008
| 136
| 0
| 0.160487
| -0.49287
| 0.49287
| 0.160487
| 1.04
| 1.84
| 2.56
| 16.508542
| 10.122011
| 2.066047
| -2.138331
| 2.27037
| -2.321197
| 5.424724
| 0.10643
| 2.630571
| 1.680978
| 659.894455
| 18.070703
| 15.119188
| 15.119188
| 12.117724
| 8.412301
| 8.412301
| 5.924794
| 5.924794
| 3.85029
| 3.85029
| 2.494012
| 2.494012
| -2.24
| 410,542.619147
| 19.089615
| 9.911535
| 6.287555
| 149.092766
| 24.633905
| 18.46036
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 55.281686
| 6.544756
| 14.219595
| 19.317116
| 0
| 0
| 5.316789
| 0
| 19.448525
| 33.91599
| 53.591472
| 0
| 17.248535
| 19.527377
| 0
| 17.248535
| 0
| 45.126484
| 6.420822
| 6.923737
| 11.126903
| 42.464569
| 0
| 0
| 0
| 59.95
| 6.103966
| 5.106527
| 0
| 6.606882
| 6.544756
| 41.341017
| 0
| 14.219595
| 49.388307
| 5.316789
| 14.210589
| 16.132593
| 0
| 0
| 13.248742
| 2.287671
| 2.235089
| 13.690136
| 0.289021
| 3.529675
| 3.25374
| 0.4
| 25
| 2
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 2
| 5
| 10
| 0
| 0
| 0
| 2
| 2.58422
| 98.8005
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
|
2,371
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| null | null | null | null | null | null | null | null | -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
| -666
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2C=CC(=[ClH])C=C2
|
2,372
| 10.003634
| 10.003634
| 0.168673
| -0.168673
| 0.657115
| 222.328
| 200.152
| 222.16198
| 90
| 0
| 0.119367
| -0.507638
| 0.507638
| 0.119367
| 0.6875
| 0.9375
| 1.125
| 16.261459
| 9.807247
| 2.241762
| -2.253212
| 2.39295
| -2.14829
| 5.497254
| 0.418671
| 2.041143
| 3.397038
| 352.671973
| 12.723615
| 11.049128
| 11.049128
| 7.031711
| 5.601914
| 5.601914
| 6.386506
| 6.386506
| 2.730045
| 2.730045
| 1.778258
| 1.778258
| -1.18
| 1,618.626608
| 12.887476
| 3.687063
| 2.490035
| 97.939408
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41.542423
| 22.962715
| 11.126903
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 52.372404
| 0
| 23.259637
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 10.829981
| 0
| 52.669326
| 12.132734
| 0
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 22.329005
| 0
| 11.126903
| 0
| 12.132734
| 41.542423
| 0
| 0
| 0
| 0
| 0
| 20.007269
| 1.214506
| 0.518935
| 3.353009
| 0
| 12.072948
| 0
| 0.571429
| 16
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 3.6928
| 67.1716
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
|
2,373
| 13.006084
| 13.006084
| 0.342865
| -4.860872
| 0.560412
| 430.379
| 416.267
| 430.061041
| 154
| 0
| 0.417261
| -0.379205
| 0.417261
| 0.379205
| 1.172414
| 1.758621
| 2.275862
| 32.227875
| 10.057607
| 2.376933
| -2.22343
| 2.333951
| -2.45399
| 7.911261
| -0.137475
| 2.600218
| 2.253756
| 1,072.52045
| 22.035169
| 14.787837
| 15.604333
| 13.259004
| 7.896354
| 9.548619
| 6.310909
| 8.300485
| 3.836284
| 5.768835
| 2.380596
| 3.969131
| -2.97
| 1,088,825.875508
| 22.320493
| 7.805949
| 5.303807
| 162.863888
| 10.423316
| 5.817221
| 15.438304
| 0
| 5.90718
| 6.176299
| 4.794537
| 12.808212
| 18.433137
| 0
| 0
| 49.388307
| 5.687386
| 27.844461
| 35.880522
| 21.431819
| 5.261892
| 0
| 0
| 23.59657
| 11.069642
| 59.408693
| 0
| 6.069221
| 5.316789
| 23.249046
| 0
| 0
| 30.785409
| 20.808089
| 17.148334
| 18.05064
| 47.360053
| 0
| 0
| 0
| 107.26
| 50.21876
| 35.880522
| 0
| 10.58287
| 6.066367
| 43.32194
| 6.069221
| 0
| 5.316789
| 0
| 5.261892
| 76.639217
| 0
| 11.938108
| 21.06155
| -4.863163
| -3.059611
| 7.403356
| -4.860872
| 0.872742
| -4.214661
| 0.222222
| 29
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 2
| 11
| 5
| 0
| 0
| 0
| 2
| 2.87958
| 93.8653
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
|
2,374
| 12.663193
| 12.663193
| 0.102943
| -0.410721
| 0.717905
| 367.357
| 350.221
| 367.105587
| 138
| 0
| 0.34269
| -0.453585
| 0.453585
| 0.34269
| 0.962963
| 1.740741
| 2.62963
| 16.702047
| 9.860059
| 2.445472
| -2.372397
| 2.511995
| -2.355149
| 5.979751
| 0.009322
| 3.376752
| 1.489145
| 986.922609
| 18.120591
| 14.689232
| 14.689232
| 13.20351
| 8.966409
| 8.966409
| 7.169214
| 7.169214
| 5.764686
| 5.764686
| 4.46668
| 4.46668
| -2.93
| 4,456,636.844559
| 15.159372
| 5.294389
| 2.027702
| 154.873792
| 23.684315
| 11.667418
| 22.998047
| 13.585885
| 0
| 5.969305
| 4.89991
| 4.794537
| 0
| 0
| 6.066367
| 42.794498
| 12.108208
| 6.041841
| 28.478852
| 5.969305
| 0
| 4.89991
| 0
| 18.566629
| 27.178313
| 46.519274
| 0
| 22.998047
| 18.947452
| 0
| 22.998047
| 0
| 38.047528
| 11.157685
| 0
| 39.19415
| 24.265468
| 0
| 0
| 0
| 66.46
| 6.103966
| 4.794537
| 0
| 25.597031
| 17.062475
| 35.591505
| 5.563451
| 0
| 18.199101
| 18.013949
| 23.684315
| 27.896684
| 0
| 14.887564
| 0
| 3.63129
| 2.239471
| 7.729215
| 0.499632
| 1.230234
| 2.052577
| 0.35
| 27
| 0
| 7
| 0
| 4
| 4
| 2
| 0
| 2
| 7
| 0
| 7
| 1
| 0
| 0
| 0
| 6
| 2.5847
| 92.3615
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 1
| 5
| 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
|
CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
|
2,375
| 5.928145
| 5.928145
| 0.785201
| 0.785201
| 0.738503
| 269.388
| 246.204
| 269.177964
| 106
| 0
| 0.122311
| -0.493298
| 0.493298
| 0.122311
| 0.9
| 1.65
| 2.45
| 16.477221
| 10.042821
| 2.034147
| -2.11237
| 2.211522
| -2.091079
| 5.369671
| 0.303656
| 2.496253
| 1.92215
| 495.781226
| 14.045759
| 12.139935
| 12.139935
| 9.898178
| 7.291493
| 7.291493
| 4.92922
| 4.92922
| 3.288688
| 3.288688
| 2.192423
| 2.192423
| -1.8
| 48,257.562241
| 14.605816
| 8.386534
| 4.706564
| 121.341557
| 10.053652
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 43.627342
| 6.420822
| 6.606882
| 4.736863
| 0
| 0
| 5.316789
| 0
| 19.262465
| 20.19931
| 65.724207
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 20.19931
| 6.420822
| 0
| 23.968546
| 54.597304
| 0
| 0
| 0
| 21.26
| 0
| 0
| 0
| 0
| 0
| 38.163615
| 11.126903
| 0
| 19.180406
| 47.781358
| 4.736863
| 5.928145
| 0
| 0
| 3.154866
| 2.575046
| 1.01464
| 18.851198
| 3.158127
| 1.835819
| 1.982161
| 0.333333
| 20
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 2
| 8
| 0
| 0
| 0
| 2
| 3.6558
| 84.3457
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2
|
2,376
| 4.222192
| 4.222192
| 0.137522
| 0.137522
| 0.507136
| 310.4
| 292.256
| 310.146999
| 116
| 0
| 0.095394
| -0.325854
| 0.325854
| 0.095394
| 0.625
| 1.208333
| 1.833333
| 15.049622
| 9.958169
| 2.150655
| -2.197143
| 2.282565
| -2.099284
| 5.632765
| 0.676716
| 3.184169
| 1.73989
| 879.889662
| 16.192024
| 13.286732
| 13.286732
| 11.915816
| 8.094412
| 8.094412
| 5.811151
| 5.811151
| 4.271862
| 4.271862
| 3.082673
| 3.082673
| -3.13
| 844,492.663725
| 14.4615
| 6.548506
| 2.863937
| 141.606408
| 4.5671
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 84.929139
| 22.253806
| 12.393687
| 12.369161
| 0
| 0
| 0
| 9.551078
| 0
| 6.041841
| 0
| 114.777049
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 9.551078
| 0
| 0
| 17.168744
| 103.650146
| 0
| 11.126903
| 0
| 17.82
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 22.253806
| 0
| 30.853741
| 82.347483
| 0
| 2.145692
| 0
| 4.222192
| 0
| 4.973682
| 0
| 29.936385
| 5.722049
| 0
| 0
| 0.045455
| 24
| 0
| 2
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 2
| 4
| 0
| 0
| 0
| 4
| 5.1878
| 97.788
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
|
2,377
| 11.325492
| 11.325492
| 0.113813
| -0.388567
| 0.756036
| 284.267
| 272.171
| 284.068473
| 106
| 0
| 0.185585
| -0.506893
| 0.506893
| 0.185585
| 1.095238
| 1.809524
| 2.47619
| 16.465367
| 10.008239
| 2.196982
| -2.121966
| 2.431223
| -1.988633
| 5.827899
| 0.414526
| 2.46844
| 2.219
| 817.222054
| 14.982763
| 11.160624
| 11.160624
| 10.096555
| 6.218279
| 6.218279
| 4.542021
| 4.542021
| 3.251561
| 3.251561
| 2.195369
| 2.195369
| -2.95
| 69,659.365889
| 13.052606
| 4.86391
| 2.184064
| 119.55791
| 19.367069
| 34.835397
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 17.696186
| 12.132734
| 12.673249
| 19.367069
| 0
| 0
| 0
| 0
| 0
| 7.109798
| 52.884693
| 0
| 39.699137
| 10.165653
| 0
| 17.248535
| 0
| 17.322852
| 0
| 0
| 0
| 51.873054
| 0
| 22.450602
| 0
| 79.9
| 0
| 15.007592
| 0
| 28.251513
| 16.876415
| 6.066367
| 12.32953
| 31.375266
| 0
| 0
| 9.154014
| 10.422157
| 0
| 11.325492
| 20.194256
| 0.839738
| 0.372779
| 9.267459
| 1.345591
| 0
| 1.565859
| 0.0625
| 21
| 2
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 2
| 5
| 2
| 0
| 0
| 0
| 3
| 2.8314
| 76.9176
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C2=COC3=CC(=O)C=C(C3=C2O)O
|
2,378
| 11.486471
| 11.486471
| 0.031111
| -1.204766
| 0.509302
| 237.219
| 226.131
| 237.086189
| 90
| 0
| 0.302139
| -0.390293
| 0.390293
| 0.302139
| 1.411765
| 2.117647
| 2.764706
| 16.327073
| 10.153793
| 2.168089
| -2.118941
| 2.141443
| -2.184683
| 5.686575
| 0.027793
| 2.269984
| 2.619469
| 609.093082
| 12.576986
| 8.953717
| 8.953717
| 7.986071
| 4.873464
| 4.873464
| 3.604719
| 3.604719
| 2.222143
| 2.222143
| 1.344571
| 1.344571
| -2.06
| 6,417.244855
| 11.426139
| 4.072706
| 2.076017
| 95.176366
| 20.930701
| 6.103966
| 11.163878
| 5.948339
| 0
| 5.559267
| 4.794537
| 9.967957
| 4.983979
| 0
| 0
| 6.923737
| 0
| 17.994738
| 10.213055
| 17.112217
| 0
| 19.935914
| 0
| 19.13167
| 5.733667
| 22.244576
| 0
| 0
| 11.292934
| 5.948339
| 0
| 0
| 36.252935
| 0
| 0
| 18.721632
| 10.991381
| 0
| 11.163878
| 0
| 138.01
| 17.7672
| 15.007592
| 0
| 22.806145
| 0
| 0
| 13.120581
| 0
| 0
| 19.935914
| 5.733667
| 0
| 0
| 25.328238
| 18.813358
| 4.965856
| -0.054977
| 0
| -0.957245
| 1.404769
| 0
| 0.333333
| 17
| 5
| 8
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 4
| 8
| 2
| 0
| 0
| 0
| 2
| -1.2905
| 59.0067
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O
|
2,379
| 11.774542
| 11.774542
| 0.393232
| -0.663806
| 0.832019
| 311.469
| 282.237
| 311.224915
| 124
| 0
| 0.094209
| -0.384804
| 0.384804
| 0.094209
| 1
| 1.782609
| 2.434783
| 16.285231
| 9.722371
| 2.48012
| -2.398124
| 2.520135
| -2.416366
| 5.265539
| -0.049519
| 3.248737
| 1.546266
| 548.219814
| 15.70046
| 14.031891
| 14.031891
| 11.254968
| 9.441529
| 9.441529
| 7.829314
| 7.829314
| 6.423836
| 6.423836
| 5.111974
| 5.111974
| -1.12
| 465,531.061793
| 15.410174
| 6.410005
| 2.991449
| 139.752506
| 10.006437
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.904697
| 68.510791
| 6.544756
| 5.601051
| 5.106527
| 0
| 0
| 4.89991
| 17.753718
| 44.125981
| 19.634269
| 48.047327
| 0
| 0
| 0
| 0
| 0
| 0
| 29.640706
| 5.601051
| 17.753718
| 44.088381
| 42.483876
| 0
| 0
| 0
| 23.47
| 5.601051
| 5.106527
| 0
| 0
| 17.753718
| 24.949851
| 38.772799
| 0
| 0
| 47.383785
| 0
| 0
| 0
| 2.556009
| 11.774542
| 0.463934
| 1.672663
| 10.459888
| 12.039254
| 3.450378
| 0
| 0.619048
| 23
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 5
| 1
| 1
| 2
| 4
| 3.9624
| 94.0908
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O
|
2,380
| 13.225725
| 13.225725
| 0.052977
| -4.043946
| 0.701707
| 381.453
| 362.301
| 381.103479
| 138
| 0
| 0.323878
| -0.479895
| 0.479895
| 0.323878
| 0.888889
| 1.481481
| 2.111111
| 32.233427
| 10.037463
| 2.284343
| -2.250358
| 2.334969
| -2.356907
| 7.924782
| -0.134725
| 2.66818
| 2.173554
| 1,045.054423
| 19.440947
| 14.740081
| 15.556577
| 12.891884
| 8.350552
| 9.790615
| 6.101646
| 7.963956
| 4.145383
| 5.91934
| 2.812896
| 4.245952
| -3.12
| 1,175,536.094953
| 18.664563
| 7.633623
| 4.009259
| 158.116783
| 5.106527
| 6.544756
| 0
| 0
| 10.023291
| 5.969305
| 9.099753
| 8.417797
| 0
| 0
| 66.227122
| 30.68629
| 5.563451
| 10.58287
| 18.318862
| 21.679983
| 0
| 0
| 0
| 11.819221
| 10.849972
| 84.426223
| 0
| 11.126903
| 4.305216
| 5.687386
| 0
| 0
| 26.038386
| 14.817828
| 6.923737
| 5.563451
| 83.758255
| 0
| 11.126903
| 0
| 74.68
| 22.537353
| 18.318862
| 0
| 4.895483
| 11.250838
| 15.432119
| 12.132734
| 36.398202
| 37.255573
| 0
| 0
| 27.398209
| 0
| 11.509816
| 9.354915
| 2.701599
| -1.228193
| 22.533615
| 0
| 1.190652
| -4.043946
| 0.095238
| 27
| 1
| 5
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 1
| 6
| 6
| 0
| 0
| 0
| 3
| 3.94192
| 105.2246
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=CC=C2C3=CC=CC=C3
|
2,381
| 4.818715
| 4.818715
| 0.767574
| 0.767574
| 0.511866
| 133.191
| 118.071
| 133.110279
| 56
| 0
| 0.058665
| -0.38337
| 0.38337
| 0.058665
| 1
| 1.444444
| 1.777778
| 16.465507
| 10.594971
| 1.826609
| -2.00578
| 1.652214
| -2.225131
| 4.419902
| 0.180443
| 1.885235
| 2.595083
| 44.322519
| 6.949747
| 6.144924
| 6.144924
| 4.414214
| 3.100954
| 3.100954
| 1.735599
| 1.735599
| 0.965926
| 0.965926
| 0.473462
| 0.473462
| -0.12
| 103.687916
| 8.88
| 7.88
| 7.88
| 56.340914
| 14.790515
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.309108
| 13.213764
| 9.473726
| 0
| 0
| 5.316789
| 0
| 0
| 40.522872
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.522872
| 9.473726
| 0
| 0
| 0
| 0
| 0
| 0
| 30.49
| 0
| 0
| 0
| 0
| 0
| 26.303277
| 0
| 14.219595
| 0
| 5.316789
| 9.473726
| 9.637431
| 0
| 0
| 3.137222
| 0
| 0
| 0
| 0
| 3.340425
| 3.384922
| 1
| 9
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 3
| 6
| 0
| 0
| 0
| 0
| -0.1312
| 36.6217
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
COCCNCCOC
|
2,382
| 10.675059
| 10.675059
| 0.102385
| -2.477863
| 0.104747
| 366.385
| 348.241
| 366.154175
| 136
| 0
| 0.283975
| -0.35357
| 0.35357
| 0.283975
| 0.814815
| 1.222222
| 1.592593
| 16.503534
| 10.165718
| 2.357762
| -2.152705
| 2.26725
| -2.456781
| 5.963781
| -0.143429
| 3.243194
| 1.798628
| 1,126.360513
| 19.344571
| 14.062357
| 14.062357
| 12.752057
| 7.972409
| 7.972409
| 6.217574
| 6.217574
| 4.290835
| 4.290835
| 2.820723
| 2.820723
| -3.76
| 1,645,787.80287
| 16.694677
| 5.623361
| 2.686044
| 151.44322
| 20.181012
| 0
| 11.648809
| 0
| 17.458351
| 0
| 22.285902
| 9.967957
| 0
| 0
| 0
| 36.398202
| 0
| 33.193706
| 21.031622
| 33.738042
| 0
| 19.935914
| 11.467335
| 5.787111
| 0
| 59.173914
| 0
| 0
| 22.285902
| 0
| 0
| 0
| 41.820208
| 5.787111
| 0
| 22.775712
| 36.398202
| 0
| 22.066803
| 0
| 201.04
| 5.787111
| 10.213055
| 0
| 23.320049
| 33.193706
| 0
| 0
| 36.398202
| 0
| 19.935914
| 22.285902
| 0
| 0
| 14.181027
| 32.533554
| 14.525519
| -2.383782
| 10.060348
| 0
| 0
| 0
| 0.058824
| 27
| 12
| 10
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 8
| 10
| 4
| 0
| 0
| 0
| 4
| -3.4463
| 97.8486
| 0
| 2
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=[NH2+])N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N)(O)O
|
2,383
| 10.650368
| 10.650368
| 0.105676
| -2.509113
| 0.144323
| 364.369
| 348.241
| 364.139622
| 136
| 0
| 0.283975
| -0.383681
| 0.383681
| 0.283975
| 0.814815
| 1.222222
| 1.592593
| 16.503534
| 10.165718
| 2.356954
| -2.152789
| 2.268261
| -2.291775
| 5.982534
| -0.143408
| 3.243194
| 1.798628
| 1,126.360513
| 19.344571
| 13.907657
| 13.907657
| 12.752057
| 7.895059
| 7.895059
| 6.134241
| 6.134241
| 4.246177
| 4.246177
| 2.796666
| 2.796666
| -3.76
| 1,645,787.80287
| 16.694677
| 5.623361
| 2.686044
| 151.44322
| 31.648347
| 11.67124
| 11.648809
| 0
| 5.787111
| 0
| 10.818567
| 9.967957
| 0
| 0
| 0
| 36.398202
| 11.126903
| 22.066803
| 10.213055
| 33.738042
| 10.818567
| 19.935914
| 11.467335
| 5.787111
| 0
| 59.173914
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 41.820208
| 5.787111
| 10.818567
| 22.775712
| 36.398202
| 0
| 22.066803
| 0
| 197.56
| 5.787111
| 10.213055
| 0
| 23.320049
| 33.193706
| 0
| 0
| 36.398202
| 0
| 19.935914
| 22.285902
| 0
| 0
| 14.044655
| 36.280281
| 13.891738
| -2.990744
| 9.690736
| 0
| 0
| 0
| 0.058824
| 27
| 10
| 10
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 8
| 10
| 4
| 0
| 0
| 0
| 4
| 0.19304
| 99.4372
| 0
| 2
| 0
| 2
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=N)N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=N)N)(O)O
|
2,384
| 5.637195
| 5.637195
| 0.279741
| 0.279741
| 0.187333
| 334.387
| 316.243
| 334.164345
| 124
| 0
| 0.270253
| -0.341577
| 0.341577
| 0.270253
| 0.8
| 1.24
| 1.64
| 14.96367
| 10.165822
| 2.109211
| -1.923464
| 2.172936
| -2.456781
| 5.9632
| -0.11457
| 3.149876
| 1.668544
| 1,044.18078
| 17.551677
| 13.375037
| 13.375037
| 11.991204
| 7.732302
| 7.732302
| 5.918312
| 5.918312
| 4.063403
| 4.063403
| 2.810092
| 2.810092
| -3.68
| 750,681.687438
| 14.883582
| 5.445712
| 2.693354
| 141.854753
| 9.967957
| 11.648809
| 0
| 0
| 11.67124
| 0
| 22.285902
| 9.967957
| 0
| 0
| 0
| 36.398202
| 0
| 39.614527
| 10.818567
| 33.738042
| 0
| 19.935914
| 11.467335
| 6.420822
| 0
| 59.173914
| 0
| 0
| 22.285902
| 0
| 0
| 0
| 31.607154
| 6.420822
| 0
| 22.775712
| 36.398202
| 0
| 22.066803
| 0
| 160.58
| 0
| 0
| 0
| 11.67124
| 6.420822
| 44.842515
| 0
| 0
| 36.398202
| 19.935914
| 22.285902
| 0
| 0
| 15.694916
| 11.27439
| 16.280492
| 2.155636
| 11.221878
| 0.539355
| 0
| 0
| 0.058824
| 25
| 10
| 8
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 6
| 8
| 4
| 0
| 0
| 0
| 4
| -2.0412
| 95.437
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=[NH2+])N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N
|
2,385
| 7.510558
| 7.510558
| 0.024639
| 0.024639
| 0.247616
| 332.371
| 316.243
| 332.149793
| 124
| 0
| 0.122354
| -0.383681
| 0.383681
| 0.122354
| 0.8
| 1.24
| 1.64
| 14.96367
| 10.165822
| 2.095508
| -1.957926
| 2.175778
| -2.099278
| 5.98205
| 0.959948
| 3.149876
| 1.668544
| 1,044.18078
| 17.551677
| 13.220336
| 13.220336
| 11.991204
| 7.654952
| 7.654952
| 5.834978
| 5.834978
| 4.018745
| 4.018745
| 2.786036
| 2.786036
| -3.68
| 750,681.687438
| 14.883582
| 5.445712
| 2.693354
| 141.854753
| 21.435292
| 23.320049
| 0
| 0
| 0
| 0
| 10.818567
| 9.967957
| 0
| 0
| 0
| 36.398202
| 11.126903
| 28.487624
| 0
| 33.738042
| 10.818567
| 19.935914
| 11.467335
| 6.420822
| 0
| 59.173914
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 31.607154
| 6.420822
| 10.818567
| 22.775712
| 36.398202
| 0
| 22.066803
| 0
| 157.1
| 0
| 0
| 0
| 11.67124
| 17.547725
| 33.715612
| 0
| 12.132734
| 24.265468
| 19.935914
| 22.285902
| 0
| 0
| 15.558544
| 15.021116
| 15.646711
| 1.579924
| 10.852266
| 0.508105
| 0
| 0
| 0.058824
| 25
| 8
| 8
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 6
| 8
| 4
| 0
| 0
| 0
| 4
| 1.59814
| 97.0256
| 0
| 0
| 0
| 2
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N
|
2,386
| 12.405227
| 12.405227
| 0.038501
| -6.446269
| 0.052511
| 916.37
| 887.138
| 916.014596
| 316
| 0
| 0.489562
| -0.387419
| 0.489562
| 0.387419
| 0.54386
| 0.877193
| 1.22807
| 31.321007
| 10.128373
| 2.506748
| -2.214634
| 2.734768
| -2.332455
| 7.709471
| -0.050309
| 3.830585
| 1.000498
| 2,228.363771
| 41.87974
| 27.643044
| 32.11518
| 26.381778
| 15.056258
| 22.533483
| 11.5194
| 19.334145
| 7.626221
| 15.180557
| 5.254598
| 11.63762
| -2.83
| 1,168,403,418,695.9065
| 43.741031
| 15.977477
| 9.803104
| 314.130037
| 65.834228
| 60.31184
| 35.385882
| 0
| 0
| 39.113486
| 18.181694
| 52.729113
| 17.242525
| 0
| 0
| 0
| 0
| 25.868404
| 103.482155
| 73.076967
| 0
| 39.03807
| 0
| 49.079601
| 24.681099
| 25.30928
| 0
| 0
| 11.467335
| 11.635726
| 0
| 39.113486
| 133.7688
| 58.588987
| 0
| 12.455802
| 25.30928
| 0
| 22.327756
| 0
| 480.5
| 101.40685
| 67.718409
| 0
| 33.963481
| 0
| 34.44348
| 0
| 0
| 0
| 56.193891
| 20.941061
| 98.87473
| 0
| 72.619459
| 41.781857
| 11.717834
| -0.077001
| 0
| -9.03891
| -2.337165
| -30.84636
| 0.5
| 57
| 13
| 32
| 0
| 2
| 2
| 0
| 4
| 4
| 27
| 11
| 37
| 16
| 0
| 2
| 2
| 6
| -2.3294
| 176.6885
| 0
| 4
| 4
| 2
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
|
2,387
| 12.145204
| 12.145204
| 0.135314
| -0.651723
| 0.152121
| 448.435
| 428.275
| 448.138284
| 168
| 0
| 0.261455
| -0.50426
| 0.50426
| 0.261455
| 0.727273
| 1.121212
| 1.454545
| 16.306597
| 10.105086
| 2.111152
| -2.065377
| 2.263618
| -2.304167
| 6.02009
| -0.116914
| 2.793562
| 1.85367
| 1,110.907943
| 24.380104
| 17.239901
| 17.239901
| 15.743621
| 9.587764
| 9.587764
| 6.701291
| 6.701291
| 4.27577
| 4.27577
| 2.573684
| 2.573684
| -4.96
| 13,854,278.695988
| 24.310739
| 11.436694
| 7.049761
| 188.508517
| 31.059687
| 23.284652
| 22.998047
| 0
| 11.814359
| 0
| 9.589074
| 0
| 10.523783
| 0
| 12.132734
| 53.965233
| 13.089513
| 0
| 30.015184
| 23.9664
| 10.523783
| 10.633577
| 0
| 6.420822
| 13.089513
| 58.671314
| 0
| 35.13649
| 10.633577
| 0
| 22.998047
| 0
| 45.329982
| 9.589074
| 22.662226
| 17.547725
| 47.544411
| 0
| 12.15204
| 0
| 186.7
| 11.814359
| 40.538967
| 0
| 47.233769
| 17.547725
| 0
| 48.550243
| 12.138443
| 0
| 10.633577
| 0
| 0
| 0
| 24.290409
| 61.015503
| 0.274086
| -2.723891
| 11.222821
| 2.817111
| 0.270629
| 0
| 0.130435
| 33
| 6
| 10
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 6
| 10
| 8
| 0
| 0
| 0
| 2
| 1.64566
| 117.3596
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1=CC(=C(C=C1C=C(C#N)C(=O)NCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N)O)O
|
2,388
| 11.990043
| 11.990043
| 0.082388
| -0.501002
| 0.458087
| 294.31
| 280.198
| 294.100442
| 110
| 0
| 0.26172
| -0.50426
| 0.50426
| 0.26172
| 1.136364
| 1.863636
| 2.5
| 16.302938
| 10.104538
| 2.090488
| -2.045147
| 2.25378
| -2.233983
| 6.012066
| -0.116723
| 2.542557
| 2.097733
| 746.244522
| 15.949383
| 11.653148
| 11.653148
| 10.596555
| 6.558119
| 6.558119
| 4.586244
| 4.586244
| 2.971446
| 2.971446
| 1.818931
| 1.818931
| -3.26
| 94,867.893788
| 15.135003
| 6.952512
| 3.869079
| 127.316036
| 15.529843
| 11.642326
| 11.499024
| 0
| 5.90718
| 0
| 4.794537
| 0
| 5.261892
| 0
| 36.398202
| 29.335657
| 6.544756
| 0
| 15.007592
| 11.9832
| 5.261892
| 5.316789
| 0
| 6.544756
| 0
| 65.230944
| 0
| 17.568245
| 5.316789
| 0
| 11.499024
| 0
| 16.120235
| 11.339294
| 11.331113
| 11.126903
| 54.104041
| 0
| 6.07602
| 0
| 93.35
| 5.90718
| 15.007592
| 0
| 17.072128
| 12.108208
| 5.563451
| 24.275121
| 0
| 36.401057
| 5.316789
| 5.261892
| 0
| 0
| 11.990043
| 30.395581
| 1.289953
| -1.07052
| 15.22926
| 1.346713
| 0.318969
| 0
| 0.058824
| 22
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 5
| 4
| 0
| 0
| 0
| 2
| 2.32118
| 81.6503
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
|
2,389
| 11.115153
| 11.115153
| 0.107448
| -0.356402
| 0.505302
| 361.397
| 342.245
| 361.131408
| 136
| 0
| 0.307524
| -0.426734
| 0.426734
| 0.307524
| 0.740741
| 1.222222
| 1.592593
| 16.538063
| 9.878164
| 2.18157
| -2.181801
| 2.322395
| -2.06628
| 5.693882
| -0.132388
| 2.647081
| 1.967155
| 859.291306
| 19.225404
| 15.08576
| 15.08576
| 13.024877
| 8.503986
| 8.503986
| 6.012974
| 6.012974
| 3.933562
| 3.933562
| 2.869265
| 2.869265
| -3.47
| 1,286,184.812
| 18.324945
| 8.27292
| 4.788877
| 157.140085
| 9.473726
| 11.499024
| 0
| 0
| 0
| 11.938611
| 14.573053
| 0
| 0
| 0
| 30.331835
| 47.525105
| 20.044318
| 11.611834
| 19.0628
| 11.938611
| 0
| 4.983979
| 0
| 19.76538
| 0
| 89.747712
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 16.922589
| 9.589074
| 0
| 36.586211
| 72.926881
| 0
| 0
| 0
| 65.49
| 0
| 9.589074
| 0
| 17.856517
| 11.499024
| 16.820831
| 13.847474
| 30.462312
| 42.464569
| 4.983979
| 9.473726
| 10.220112
| 0
| 26.733043
| 0
| 2.895971
| 0.172761
| 20.484717
| 1.752772
| 2.740624
| 0
| 0.136364
| 27
| 0
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 0
| 5
| 5
| 0
| 0
| 0
| 3
| 4.1124
| 100.684
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
|
2,390
| 9.521806
| 9.521806
| 0.243346
| 0.243346
| 0.403668
| 424.508
| 400.316
| 424.201159
| 160
| 0
| 0.138066
| -0.507966
| 0.507966
| 0.138066
| 0.71875
| 1.3125
| 2.03125
| 16.254666
| 10.167477
| 2.15591
| -2.335444
| 2.282332
| -2.439888
| 5.86606
| 0.312643
| 3.429566
| 1.321982
| 1,409.964441
| 21.656125
| 17.837998
| 17.837998
| 15.619326
| 10.8512
| 10.8512
| 8.441399
| 8.441399
| 6.229945
| 6.229945
| 4.308606
| 4.308606
| -3.84
| 49,289,619.942706
| 18.891356
| 7.387376
| 3.364185
| 184.899318
| 24.874304
| 17.398321
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 67.711343
| 42.993315
| 22.066803
| 5.106527
| 27.754189
| 0
| 24.835824
| 0
| 0
| 38.126607
| 60.663671
| 0
| 28.525224
| 4.89991
| 5.687386
| 5.749512
| 0
| 63.169049
| 0
| 0
| 0
| 60.663671
| 0
| 44.842515
| 0
| 84.07
| 0
| 5.106527
| 0
| 5.749512
| 0
| 71.02154
| 5.687386
| 12.132734
| 24.265468
| 56.064895
| 4.983979
| 0
| 0
| 21.18073
| 9.521806
| 7.034784
| 1.865369
| 19.630672
| 0
| 4.260812
| 2.172494
| 0.2
| 32
| 3
| 7
| 0
| 1
| 1
| 3
| 2
| 5
| 5
| 3
| 7
| 3
| 0
| 1
| 1
| 6
| 4.2306
| 127.9922
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O
|
2,391
| 14.128316
| 14.128316
| 0.057487
| -2.109048
| 0.069606
| 1,159.204
| 1,092.676
| 1,158.419795
| 442
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 0.547619
| 0.904762
| 1.25
| 16.699723
| 9.716984
| 2.524054
| -2.417288
| 2.546689
| -2.926664
| 6.322225
| -0.718715
| 2.127208
| 0.763053
| 3,368.015105
| 60.169386
| 46.835248
| 46.835248
| 39.89083
| 27.829012
| 27.829012
| 22.965808
| 22.965808
| 17.931524
| 17.931524
| 13.175408
| 13.175408
| -7.48
| 4,710,555,788,039,934,000
| 58.299644
| 21.856605
| 9.629689
| 480.406939
| 79.906974
| 83.0803
| 35.713033
| 11.56649
| 0
| 0
| 28.767223
| 0
| 0
| 0
| 48.530937
| 39.827683
| 70.190898
| 84.857813
| 108.674197
| 34.69947
| 0
| 0
| 0
| 151.799026
| 14.219595
| 138.551992
| 0
| 34.497071
| 20.107303
| 0
| 34.497071
| 0
| 150.052986
| 54.467682
| 0
| 162.652638
| 60.663671
| 0
| 0
| 0
| 352.86
| 178.124245
| 69.619442
| 0
| 68.848279
| 13.089513
| 11.126903
| 64.465272
| 13.847474
| 34.899045
| 0
| 28.421178
| 35.956066
| 0
| 82.194962
| 97.511346
| -5.094368
| -6.91447
| 15.419259
| -9.997963
| 6.438797
| 2.653039
| 0.419355
| 84
| 12
| 22
| 4
| 2
| 6
| 5
| 0
| 5
| 20
| 10
| 22
| 14
| 0
| 2
| 2
| 11
| 1.981
| 290.0112
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 6
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)[NH2+]CC6=CC=C(C=C6)C[NH2+]C7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O
|
2,392
| 14.122641
| 14.122641
| 0.023698
| -2.119083
| 0.06871
| 1,157.188
| 1,092.676
| 1,156.405242
| 442
| 0
| 0.201631
| -0.506848
| 0.506848
| 0.201631
| 0.547619
| 0.904762
| 1.25
| 16.699723
| 9.716984
| 2.520442
| -2.426241
| 2.547521
| -2.540216
| 6.322251
| -0.249597
| 2.127208
| 0.763053
| 3,368.015105
| 60.169386
| 46.680548
| 46.680548
| 39.89083
| 27.630306
| 27.630306
| 22.733233
| 22.733233
| 17.666372
| 17.666372
| 12.92708
| 12.92708
| -7.48
| 4,710,555,788,039,934,000
| 58.299644
| 21.856605
| 9.629689
| 480.406939
| 79.906974
| 45.699173
| 35.713033
| 11.56649
| 0
| 0
| 28.767223
| 0
| 0
| 0
| 48.530937
| 50.954586
| 97.078833
| 84.224102
| 98.04062
| 34.69947
| 0
| 10.633577
| 0
| 151.799026
| 14.219595
| 138.551992
| 0
| 34.497071
| 20.107303
| 0
| 34.497071
| 0
| 150.052986
| 54.467682
| 0
| 162.652638
| 60.663671
| 0
| 0
| 0
| 343.7
| 178.124245
| 69.619442
| 0
| 81.937792
| 0
| 24.974377
| 50.617797
| 13.847474
| 24.265468
| 10.633577
| 28.421178
| 35.85376
| 0
| 82.160436
| 100.279533
| -5.349684
| -7.001569
| 14.92771
| -10.457172
| 6.107984
| 2.645669
| 0.419355
| 84
| 10
| 22
| 4
| 2
| 6
| 5
| 0
| 5
| 22
| 10
| 22
| 14
| 0
| 2
| 2
| 11
| 4.0334
| 292.4318
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 6
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC=C(C=C6)CNC7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O
|
2,393
| 11.432761
| 11.432761
| 0.171824
| -0.258697
| 0.422151
| 352.46
| 328.268
| 352.156912
| 132
| 0
| 0.307873
| -0.465111
| 0.465111
| 0.307873
| 1.5
| 2.166667
| 2.708333
| 32.116933
| 10.211315
| 2.130589
| -2.20555
| 2.194782
| -2.215548
| 7.840872
| -0.146712
| 2.527655
| 2.742668
| 631.74858
| 18.275656
| 14.444321
| 15.338748
| 11.256127
| 7.611118
| 8.058332
| 5.665307
| 6.205142
| 3.389454
| 3.936668
| 1.814349
| 2.034082
| -2.09
| 128,465.539941
| 19.955641
| 9.26539
| 5.841907
| 147.251782
| 15.37044
| 11.642267
| 0
| 6.410095
| 0
| 5.969305
| 9.589074
| 9.967957
| 0
| 12.628789
| 13.847474
| 13.847474
| 28.783293
| 19.069544
| 14.325937
| 30.826053
| 0
| 14.867867
| 5.917906
| 40.660527
| 12.340549
| 28.186875
| 0
| 0
| 5.733667
| 5.817863
| 0
| 12.628789
| 33.854149
| 20.870694
| 12.841643
| 38.579889
| 16.799019
| 0
| 0
| 0
| 98.41
| 0
| 9.589074
| 0
| 25.03885
| 40.638812
| 0
| 4.89991
| 33.891792
| 0
| 22.596746
| 10.47053
| 5.119376
| 4.406427
| 33.127948
| 0
| 7.169348
| 0.483134
| 0
| 2.728823
| 7.5205
| 0
| 0.5
| 24
| 2
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 7
| 2
| 8
| 8
| 0
| 0
| 0
| 1
| 2.07622
| 94.8884
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)S)C
|
2,394
| 12.96719
| 12.96719
| 0.345856
| -0.3526
| 0.475209
| 412.493
| 388.301
| 412.189926
| 156
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.870968
| 1.548387
| 2.322581
| 16.172583
| 9.954798
| 2.34462
| -2.098806
| 2.377644
| -2.22304
| 6.503909
| -0.122339
| 3.40981
| 1.700897
| 1,356.382746
| 21.534805
| 17.605747
| 17.605747
| 15.041714
| 10.437663
| 10.437663
| 8.19133
| 8.19133
| 5.852037
| 5.852037
| 4.43577
| 4.43577
| -3.64
| 19,957,748.447349
| 19.331021
| 7.558237
| 3.251485
| 179.701904
| 14.450988
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 39.193656
| 51.871196
| 11.146209
| 9.589074
| 44.766418
| 0
| 19.767777
| 0
| 12.965578
| 20.6401
| 72.051527
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 46.905448
| 16.133831
| 0
| 17.547725
| 60.924624
| 0
| 32.952059
| 0
| 70.13
| 0
| 9.589074
| 0
| 11.814359
| 11.146209
| 52.443087
| 0
| 0
| 54.858257
| 39.929488
| 0
| 2.184611
| 0
| 31.229609
| 4.420692
| 4.412245
| -0.698456
| 15.860324
| 4.821157
| 1.813547
| 4.122937
| 0.2
| 31
| 2
| 6
| 0
| 1
| 1
| 2
| 2
| 4
| 4
| 2
| 6
| 6
| 0
| 0
| 0
| 5
| 3.6415
| 123.3714
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
|
2,395
| 13.073834
| 13.073834
| 0.334527
| -0.343366
| 0.459582
| 438.531
| 412.323
| 438.205576
| 166
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.939394
| 1.666667
| 2.454545
| 16.172591
| 9.954794
| 2.346758
| -2.192095
| 2.380086
| -2.254738
| 6.503927
| -0.122339
| 3.57231
| 1.495439
| 1,440.889687
| 22.526369
| 18.597311
| 18.597311
| 16.114194
| 11.565145
| 11.565145
| 9.099835
| 9.099835
| 7.222434
| 7.222434
| 5.510592
| 5.510592
| -3.64
| 79,528,162.400357
| 20.001483
| 7.743533
| 3.209284
| 191.425957
| 14.450988
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 44.987627
| 57.913037
| 11.146209
| 9.589074
| 44.766418
| 0
| 19.767777
| 0
| 31.849062
| 13.592428
| 72.051527
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.899617
| 16.133831
| 0
| 30.389368
| 60.924624
| 0
| 32.952059
| 0
| 70.13
| 0
| 9.589074
| 0
| 11.814359
| 17.18805
| 52.443087
| 12.841643
| 0
| 48.661413
| 39.078659
| 0
| 2.242806
| 0
| 31.720016
| 4.471267
| 4.496872
| -0.677893
| 16.583647
| 7.431237
| 2.034005
| 2.198042
| 0.259259
| 33
| 2
| 6
| 0
| 2
| 2
| 2
| 2
| 4
| 4
| 2
| 6
| 5
| 0
| 1
| 1
| 6
| 4.1741
| 130.4694
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
|
2,396
| 12.864545
| 12.864545
| 0.363881
| -0.36709
| 0.461857
| 384.439
| 364.279
| 384.158626
| 144
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.862069
| 1.551724
| 2.344828
| 16.172576
| 9.954798
| 2.344359
| -2.029297
| 2.377282
| -2.223005
| 6.503898
| -0.122338
| 3.392391
| 1.787577
| 1,308.9218
| 19.957455
| 15.735883
| 15.735883
| 14.185872
| 9.635256
| 9.635256
| 7.176729
| 7.176729
| 5.450834
| 5.450834
| 4.140118
| 4.140118
| -3.64
| 8,910,946.03547
| 17.457888
| 6.755226
| 2.684211
| 166.552076
| 15.284746
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 25.098312
| 51.871196
| 11.146209
| 9.589074
| 44.766418
| 0
| 14.867867
| 5.733667
| 12.965578
| 6.544756
| 72.051527
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 27.910194
| 16.133831
| 0
| 17.547725
| 60.924624
| 0
| 32.952059
| 0
| 92.91
| 0
| 9.589074
| 0
| 11.814359
| 17.690965
| 45.898331
| 0
| 6.196844
| 54.72778
| 14.867867
| 5.733667
| 2.104611
| 0
| 28.861134
| 4.350128
| 9.9682
| -0.730971
| 15.684555
| 4.589351
| 1.339658
| 0
| 0.130435
| 29
| 4
| 6
| 0
| 1
| 1
| 2
| 2
| 4
| 4
| 3
| 6
| 5
| 0
| 0
| 0
| 5
| 3.0386
| 113.8718
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN
|
2,397
| 12.554573
| 12.554573
| 0.365709
| -0.365709
| 0.494386
| 327.343
| 314.239
| 327.100777
| 120
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.6
| 1.04
| 1.52
| 16.172559
| 9.95482
| 2.339632
| -2.025488
| 2.367757
| -2.222796
| 6.503679
| -0.122337
| 3.29573
| 1.850163
| 1,115.878149
| 16.965891
| 13.089999
| 13.089999
| 12.237183
| 7.967649
| 7.967649
| 6.029116
| 6.029116
| 4.648351
| 4.648351
| 3.525852
| 3.525852
| -3.6
| 1,364,593.891455
| 13.804055
| 4.945853
| 1.89318
| 141.907388
| 9.967957
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 12.132734
| 45.32644
| 11.146209
| 9.589074
| 44.766418
| 0
| 15.284746
| 0
| 0
| 0
| 72.051527
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 21.782317
| 9.589074
| 0
| 11.126903
| 60.924624
| 0
| 32.952059
| 0
| 77.75
| 0
| 9.589074
| 0
| 11.814359
| 11.146209
| 32.932753
| 0
| 12.393687
| 48.530937
| 15.284746
| 0
| 0
| 0
| 31.449493
| 4.275962
| 4.142333
| -0.731418
| 15.460803
| 3.569494
| 0
| 0
| 0
| 25
| 3
| 5
| 0
| 1
| 1
| 2
| 2
| 4
| 2
| 3
| 5
| 2
| 0
| 0
| 0
| 5
| 3.2164
| 96.5611
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
|
2,398
| 12.922628
| 12.922628
| 0.277746
| -0.277746
| 0.547464
| 341.37
| 326.25
| 341.116427
| 126
| 0
| 0.261494
| -0.360539
| 0.360539
| 0.261494
| 0.692308
| 1.115385
| 1.576923
| 16.179176
| 9.95482
| 2.384772
| -2.057474
| 2.394123
| -2.261206
| 6.50093
| -0.133857
| 3.331529
| 1.862556
| 1,146.363402
| 17.836134
| 14.037213
| 14.037213
| 12.664704
| 8.362077
| 8.362077
| 6.41519
| 6.41519
| 5.004167
| 5.004167
| 3.697962
| 3.697962
| -3.6
| 2,121,377.905902
| 14.718641
| 5.196051
| 1.851236
| 148.482301
| 9.967957
| 0
| 0
| 0
| 11.814359
| 0
| 14.488984
| 0
| 0
| 0
| 36.398202
| 12.132734
| 52.374112
| 11.146209
| 9.589074
| 44.766418
| 0
| 14.867867
| 0
| 0
| 7.047672
| 72.051527
| 0
| 0
| 0
| 0
| 0
| 0
| 33.729898
| 9.589074
| 0
| 11.126903
| 60.924624
| 0
| 32.952059
| 0
| 68.96
| 0
| 9.589074
| 0
| 11.814359
| 11.146209
| 32.932753
| 11.947582
| 12.393687
| 48.530937
| 9.967957
| 0
| 0
| 0
| 33.422493
| 1.854243
| 4.261783
| -0.555492
| 15.545023
| 3.609494
| 0
| 1.529123
| 0.047619
| 26
| 2
| 5
| 0
| 1
| 1
| 2
| 2
| 4
| 2
| 2
| 5
| 2
| 0
| 0
| 0
| 5
| 3.5586
| 101.1884
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
|
2,399
| 13.065706
| 13.065706
| 0.335989
| -0.344454
| 0.408339
| 438.531
| 412.323
| 438.205576
| 166
| 0
| 0.259139
| -0.360539
| 0.360539
| 0.259139
| 0.878788
| 1.636364
| 2.454545
| 16.172588
| 9.954787
| 2.345743
| -2.231978
| 2.379032
| -2.341656
| 6.503927
| -0.122339
| 3.509175
| 1.480162
| 1,418.454732
| 22.363232
| 18.357204
| 18.357204
| 16.20351
| 11.685733
| 11.685733
| 8.970005
| 8.970005
| 6.978532
| 6.978532
| 5.343794
| 5.343794
| -3.64
| 87,969,238.445199
| 20.001483
| 8.048008
| 3.379599
| 191.215985
| 14.867867
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 42.819024
| 37.939955
| 57.913037
| 11.146209
| 9.589074
| 44.766418
| 0
| 20.184655
| 0
| 38.269884
| 6.544756
| 72.051527
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 33.952035
| 16.133831
| 0
| 36.810189
| 60.924624
| 0
| 32.952059
| 0
| 78.92
| 0
| 9.589074
| 0
| 11.814359
| 17.18805
| 52.443087
| 19.262465
| 0
| 48.661413
| 32.447866
| 0
| 2.23301
| 0
| 29.266421
| 8.085183
| 4.484222
| -0.680443
| 16.507616
| 8.650681
| 1.953311
| 0
| 0.259259
| 33
| 3
| 6
| 0
| 2
| 2
| 2
| 2
| 4
| 4
| 3
| 6
| 5
| 0
| 1
| 1
| 6
| 4.222
| 130.4591
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCNC(C1)CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
|
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